# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_IKmjs227_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1969777'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C66 H30 Al3 Ba F89 O9'
_chemical_formula_moiety         'C24 Al2 F55 O6, C30 H12 Al Ba F34 O3, C12 H18'
_chemical_formula_weight         2876.18
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   28.173(3)
_cell_length_b                   16.4313(17)
_cell_length_c                   20.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.107(4)
_cell_angle_gamma                90
_cell_volume                     9467.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9427
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      26.803
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_F_000             5576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 QUAZAR'
_diffrn_measurement_method       '\w and ? scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            241837
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_theta_min         0.723
_diffrn_reflns_theta_max         27.080
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             41457
_reflns_number_gt                39096
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX2_2014.11-0'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'FinalCif by Daniel Kratzert, Freiburg 2019'
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+5.8580P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         41457
_refine_ls_number_parameters     3041
_refine_ls_number_restraints     48470
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.774
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_vrf_PLAT412_IKmjs227_0m_a       
;
PROBLEM: Short Intra XH3 .. XHn     H7B_26   ..H8C_26   .       1.77 Ang.  
RESPONSE: This is inherent to the structure as residual density
around the carbon atoms does not allow for finding distinct positions for
the Hydrogen atoms. The position of the Hydrogen Atoms is therefore
somewhat arbitrary.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_25 C 0.2403(3) 0.3054(5) 0.6089(4) 0.0286(17) Uani 1 1 d . . . . .
C2_25 C 0.2334(3) 0.2426(5) 0.5650(4) 0.0270(16) Uani 1 1 d . . . . .
C3_25 C 0.1884(3) 0.2184(6) 0.5459(4) 0.038(2) Uani 1 1 d . . . . .
H3_25 H 0.183707 0.174988 0.515913 0.045 Uiso 1 1 calc R U . . .
C4_25 C 0.1511(3) 0.2604(6) 0.5724(5) 0.041(2) Uani 1 1 d . . . . .
H4_25 H 0.119621 0.246465 0.559737 0.050 Uiso 1 1 calc R U . . .
C5_25 C 0.1580(3) 0.3222(6) 0.6168(5) 0.039(2) Uani 1 1 d . . . . .
H5_25 H 0.131310 0.349301 0.635049 0.046 Uiso 1 1 calc R U . . .
C6_25 C 0.2026(3) 0.3451(5) 0.6349(4) 0.0343(19) Uani 1 1 d . . . . .
H6_25 H 0.207303 0.388119 0.665259 0.041 Uiso 1 1 calc R U . . .
F1_25 F 0.28663(16) 0.3233(3) 0.6247(2) 0.0341(11) Uani 1 1 d . . . . .
F2_25 F 0.27352(16) 0.2046(3) 0.5408(2) 0.0383(12) Uani 1 1 d . . . . .
C1_24 C 0.4301(3) 0.4622(5) 0.7037(4) 0.0344(18) Uani 1 1 d . . . A 1
C2_24 C 0.3877(3) 0.4467(5) 0.6741(4) 0.0322(17) Uani 1 1 d . . . A 1
C3_24 C 0.3571(3) 0.5077(5) 0.6545(4) 0.037(2) Uani 1 1 d . . . A 1
H3_24 H 0.326864 0.495372 0.636241 0.045 Uiso 1 1 calc R U . A 1
C4_24 C 0.3718(4) 0.5861(7) 0.6622(5) 0.052(3) Uani 1 1 d . . . A 1
H4_24 H 0.352447 0.629309 0.646492 0.063 Uiso 1 1 calc R U . A 1
C5_24 C 0.4153(4) 0.6040(6) 0.6931(4) 0.052(3) Uani 1 1 d . . . A 1
H5_24 H 0.424390 0.659034 0.699962 0.063 Uiso 1 1 calc R U . A 1
C6_24 C 0.4450(3) 0.5415(6) 0.7137(5) 0.043(2) Uani 1 1 d . . . A 1
H6_24 H 0.474608 0.552838 0.733988 0.052 Uiso 1 1 calc R U . A 1
F1_24 F 0.4581(2) 0.4003(5) 0.7230(4) 0.078(2) Uani 1 1 d . . . A 1
F2_24 F 0.37461(17) 0.3662(3) 0.6644(2) 0.0347(11) Uani 1 1 d . . . A 1
C1_23 C 0.5010(3) 0.2384(5) 0.5306(4) 0.0261(17) Uani 1 1 d . . . . .
C2_23 C 0.4980(2) 0.2993(4) 0.5745(4) 0.0252(15) Uani 1 1 d . . . . .
C3_23 C 0.5381(3) 0.3356(5) 0.5996(4) 0.0330(17) Uani 1 1 d . . . . .
H3_23 H 0.535888 0.379000 0.630143 0.040 Uiso 1 1 calc R U . . .
C4_23 C 0.5813(3) 0.3073(5) 0.5791(5) 0.036(2) Uani 1 1 d . . . . .
H4_23 H 0.609406 0.330320 0.596979 0.044 Uiso 1 1 calc R U . . .
C5_23 C 0.5850(3) 0.2460(5) 0.5331(5) 0.0320(18) Uani 1 1 d . . . . .
H5_23 H 0.615504 0.228714 0.519038 0.038 Uiso 1 1 calc R U . . .
C6_23 C 0.5448(3) 0.2095(5) 0.5072(4) 0.0332(18) Uani 1 1 d . . . . .
H6_23 H 0.546713 0.167297 0.475561 0.040 Uiso 1 1 calc R U . . .
F1_23 F 0.45907(15) 0.2035(3) 0.5084(2) 0.0305(10) Uani 1 1 d . . . . .
F2_23 F 0.45362(15) 0.3224(3) 0.5946(2) 0.0331(11) Uani 1 1 d . . . . .
C1_21 C 0.9991(3) 0.2646(4) 0.3744(4) 0.0266(17) Uani 1 1 d . . . . .
C2_21 C 0.9953(3) 0.2046(5) 0.3291(4) 0.0275(17) Uani 1 1 d . . . . .
C3_21 C 1.0345(3) 0.1657(5) 0.3032(4) 0.0295(17) Uani 1 1 d . . . . .
H3_21 H 1.031148 0.123797 0.271527 0.035 Uiso 1 1 calc R U . . .
C4_21 C 1.0794(3) 0.1904(5) 0.3256(4) 0.0309(18) Uani 1 1 d . . . . .
H4_21 H 1.107139 0.164001 0.309975 0.037 Uiso 1 1 calc R U . . .
C5_21 C 1.0833(3) 0.2531(5) 0.3702(5) 0.037(2) Uani 1 1 d . . . . .
H5_21 H 1.113965 0.270806 0.383269 0.044 Uiso 1 1 calc R U . . .
C6_21 C 1.0433(3) 0.2913(5) 0.3967(4) 0.0305(17) Uani 1 1 d . . . . .
H6_21 H 1.046085 0.333338 0.428348 0.037 Uiso 1 1 calc R U . . .
F1_21 F 0.95829(15) 0.2986(3) 0.3976(2) 0.0279(10) Uani 1 1 d . . . . .
F2_21 F 0.95030(15) 0.1825(3) 0.3102(2) 0.0311(10) Uani 1 1 d . . . . .
C1_20 C 0.9281(3) 0.0505(5) 0.2044(4) 0.0312(17) Uani 1 1 d . . . . .
C2_20 C 0.8843(3) 0.0614(5) 0.2321(4) 0.0285(16) Uani 1 1 d . . . . .
C3_20 C 0.8575(3) -0.0020(6) 0.2539(4) 0.039(2) Uani 1 1 d . . . . .
H3_20 H 0.827461 0.007583 0.273513 0.047 Uiso 1 1 calc R U . . .
C4_20 C 0.8748(4) -0.0825(6) 0.2469(4) 0.040(2) Uani 1 1 d . . . . .
H4_20 H 0.856588 -0.128014 0.260589 0.048 Uiso 1 1 calc R U . . .
C5_20 C 0.9196(4) -0.0925(5) 0.2193(4) 0.041(2) Uani 1 1 d . . . . .
H5_20 H 0.932223 -0.145836 0.215561 0.050 Uiso 1 1 calc R U . . .
C6_20 C 0.9465(3) -0.0270(6) 0.1969(4) 0.0377(19) Uani 1 1 d . . . . .
H6_20 H 0.976583 -0.035300 0.177007 0.045 Uiso 1 1 calc R U . . .
F1_20 F 0.9524(2) 0.1156(4) 0.1828(3) 0.0524(14) Uani 1 1 d . . . . .
F2_20 F 0.86869(18) 0.1400(3) 0.2399(2) 0.0355(11) Uani 1 1 d . . . . .
C1_19 C 0.7368(3) 0.1958(5) 0.3074(4) 0.0275(16) Uani 1 1 d . . . . .
C2_19 C 0.7308(3) 0.2517(5) 0.3558(4) 0.0281(18) Uani 1 1 d . . . . .
C3_19 C 0.6870(3) 0.2739(5) 0.3777(4) 0.0295(17) Uani 1 1 d . . . . .
H3_19 H 0.683389 0.313249 0.411284 0.035 Uiso 1 1 calc R U . . .
C4_19 C 0.6481(3) 0.2367(5) 0.3489(5) 0.036(2) Uani 1 1 d . . . . .
H4_19 H 0.617014 0.250196 0.363340 0.043 Uiso 1 1 calc R U . . .
C5_19 C 0.6541(3) 0.1795(5) 0.2989(5) 0.038(2) Uani 1 1 d . . . . .
H5_19 H 0.627092 0.154999 0.279138 0.046 Uiso 1 1 calc R U . . .
C6_19 C 0.6986(3) 0.1589(5) 0.2784(5) 0.038(2) Uani 1 1 d . . . . .
H6_19 H 0.703007 0.119805 0.244771 0.046 Uiso 1 1 calc R U . . .
F1_19 F 0.78288(16) 0.1793(3) 0.2886(2) 0.0366(11) Uani 1 1 d . . . . .
F2_19 F 0.77116(16) 0.2863(3) 0.3823(2) 0.0330(10) Uani 1 1 d . . . . .
O1_18 O 0.82027(18) 0.3207(3) 0.5721(3) 0.0252(11) Uani 1 1 d D U . . .
C1_18 C 0.7765(2) 0.3485(4) 0.5855(3) 0.0269(15) Uani 1 1 d D U . . .
C2_18 C 0.7655(3) 0.4265(5) 0.5446(4) 0.0380(18) Uani 1 1 d D U . . .
F1_18 F 0.75572(18) 0.4061(3) 0.4819(2) 0.0426(12) Uani 1 1 d D U . . .
F2_18 F 0.72818(19) 0.4669(3) 0.5679(3) 0.0597(15) Uani 1 1 d D U . . .
F3_18 F 0.80283(19) 0.4751(3) 0.5434(3) 0.0461(13) Uani 1 1 d D U . . .
C3_18 C 0.7732(3) 0.3695(5) 0.6596(4) 0.0444(19) Uani 1 1 d D U . . .
F4_18 F 0.7948(2) 0.3126(4) 0.6958(2) 0.0551(14) Uani 1 1 d D U . . .
F5_18 F 0.7945(2) 0.4399(4) 0.6723(3) 0.0578(15) Uani 1 1 d D U . . .
F6_18 F 0.7282(2) 0.3754(4) 0.6801(3) 0.0634(16) Uani 1 1 d D U . . .
C4_18 C 0.7394(3) 0.2813(5) 0.5695(4) 0.0352(17) Uani 1 1 d D U . . .
F7_18 F 0.73964(19) 0.2231(3) 0.6156(3) 0.0491(13) Uani 1 1 d D U . . .
F8_18 F 0.69550(16) 0.3102(4) 0.5639(3) 0.0572(14) Uani 1 1 d D U . . .
F9_18 F 0.75039(17) 0.2455(3) 0.5127(2) 0.0378(11) Uani 1 1 d D U . . .
O1_17 O 0.91911(17) 0.3073(3) 0.5535(2) 0.0236(11) Uani 1 1 d D U . . .
C1_17 C 0.9488(2) 0.3547(4) 0.5889(3) 0.0266(15) Uani 1 1 d D U . . .
C2_17 C 0.9572(3) 0.4366(4) 0.5533(4) 0.0337(17) Uani 1 1 d D U . . .
F1_17 F 0.91619(18) 0.4665(3) 0.5314(3) 0.0415(12) Uani 1 1 d D U . . .
F2_17 F 0.97621(18) 0.4943(3) 0.5911(3) 0.0472(12) Uani 1 1 d D U . . .
F3_17 F 0.98585(19) 0.4268(3) 0.5015(2) 0.0422(12) Uani 1 1 d D U . . .
C3_17 C 0.9966(3) 0.3091(5) 0.5971(4) 0.0403(19) Uani 1 1 d D U . . .
F4_17 F 0.99268(19) 0.2490(3) 0.6410(3) 0.0463(13) Uani 1 1 d D U . . .
F5_17 F 1.00978(17) 0.2749(3) 0.5407(3) 0.0444(13) Uani 1 1 d D U . . .
F6_17 F 1.03169(17) 0.3581(3) 0.6163(3) 0.0538(14) Uani 1 1 d D U . . .
C4_17 C 0.9276(3) 0.3722(5) 0.6576(4) 0.0441(19) Uani 1 1 d D U . . .
F7_17 F 0.9074(2) 0.3041(3) 0.6822(2) 0.0509(14) Uani 1 1 d D U . . .
F8_17 F 0.9608(2) 0.3959(4) 0.7008(2) 0.0634(17) Uani 1 1 d D U . . .
F9_17 F 0.89439(19) 0.4292(3) 0.6551(3) 0.0504(13) Uani 1 1 d D U . . .
O1_16 O 0.86139(18) 0.2030(3) 0.4786(2) 0.0199(10) Uani 1 1 d D U . . .
C1_16 C 0.8673(2) 0.1220(4) 0.4924(3) 0.0208(13) Uani 1 1 d D U . . .
C2_16 C 0.8430(2) 0.0977(4) 0.5570(3) 0.0279(15) Uani 1 1 d D U . . .
F1_16 F 0.79534(16) 0.0923(3) 0.5498(3) 0.0476(14) Uani 1 1 d D U . . .
F2_16 F 0.85788(17) 0.0252(2) 0.5795(2) 0.0373(11) Uani 1 1 d D U . . .
F3_16 F 0.85151(18) 0.1538(3) 0.6029(2) 0.0381(11) Uani 1 1 d D U . . .
C3_16 C 0.9210(2) 0.1005(4) 0.4975(4) 0.0310(15) Uani 1 1 d D U . . .
F4_16 F 0.94502(17) 0.1399(3) 0.4509(3) 0.0438(12) Uani 1 1 d D U . . .
F5_16 F 0.93897(17) 0.1228(3) 0.5551(3) 0.0408(12) Uani 1 1 d D U . . .
F6_16 F 0.92850(18) 0.0209(3) 0.4881(3) 0.0446(12) Uani 1 1 d D U . . .
C4_16 C 0.8447(3) 0.0747(4) 0.4349(4) 0.0356(17) Uani 1 1 d D U . . .
F7_16 F 0.8714(2) 0.0892(3) 0.3803(2) 0.0460(14) Uani 1 1 d D U . . .
F8_16 F 0.8424(2) -0.0047(3) 0.4431(3) 0.0467(12) Uani 1 1 d D U . . .
F9_16 F 0.80101(18) 0.1028(3) 0.4217(2) 0.0454(12) Uani 1 1 d D U . . .
O1_15 O 0.41419(18) 0.1808(3) 0.3570(3) 0.0261(11) Uani 1 1 d D U . . .
C1_15 C 0.4420(3) 0.1320(4) 0.3184(3) 0.0311(16) Uani 1 1 d D U . . .
C2_15 C 0.4169(3) 0.1161(5) 0.2530(4) 0.0414(18) Uani 1 1 d D U . . .
F1_15 F 0.39498(19) 0.1822(3) 0.2309(2) 0.0470(12) Uani 1 1 d D U . . .
F2_15 F 0.4472(2) 0.0907(4) 0.2064(3) 0.0565(15) Uani 1 1 d D U . . .
F3_15 F 0.38374(19) 0.0575(3) 0.2593(3) 0.0571(15) Uani 1 1 d D U . . .
C3_15 C 0.4520(3) 0.0500(5) 0.3545(4) 0.043(2) Uani 1 1 d D U . . .
F4_15 F 0.4832(2) 0.0619(4) 0.4033(3) 0.0596(16) Uani 1 1 d D U . . .
F5_15 F 0.4124(2) 0.0204(3) 0.3812(3) 0.0492(13) Uani 1 1 d D U . . .
F6_15 F 0.4692(2) -0.0062(3) 0.3142(3) 0.0592(15) Uani 1 1 d D U . . .
C4_15 C 0.4891(3) 0.1776(5) 0.3068(4) 0.0388(18) Uani 1 1 d D U . . .
F7_15 F 0.50563(18) 0.2115(4) 0.3611(3) 0.0444(13) Uani 1 1 d D U . . .
F8_15 F 0.52296(18) 0.1292(4) 0.2823(3) 0.0561(15) Uani 1 1 d D U . . .
F9_15 F 0.48213(18) 0.2375(3) 0.2632(3) 0.0460(13) Uani 1 1 d D U . . .
O1_14 O 0.31347(18) 0.1678(3) 0.3473(3) 0.0268(11) Uani 1 1 d D U . . .
C1_14 C 0.2697(2) 0.1359(4) 0.3408(3) 0.0256(14) Uani 1 1 d D U . . .
C2_14 C 0.2645(3) 0.0597(4) 0.3850(4) 0.0298(15) Uani 1 1 d D U . . .
F1_14 F 0.25894(16) 0.0812(3) 0.4469(2) 0.0344(10) Uani 1 1 d D U . . .
F2_14 F 0.22717(17) 0.0126(3) 0.3684(2) 0.0440(12) Uani 1 1 d D U . . .
F3_14 F 0.30334(17) 0.0139(3) 0.3824(3) 0.0399(12) Uani 1 1 d D U . . .
C3_14 C 0.2614(3) 0.1118(5) 0.2679(4) 0.0425(19) Uani 1 1 d D U . . .
F4_14 F 0.2784(2) 0.1676(4) 0.2286(2) 0.0546(14) Uani 1 1 d D U . . .
F5_14 F 0.2839(2) 0.0410(3) 0.2548(2) 0.0550(14) Uani 1 1 d D U . . .
F6_14 F 0.21585(19) 0.1001(4) 0.2536(3) 0.0572(15) Uani 1 1 d D U . . .
C4_14 C 0.2317(3) 0.2009(5) 0.3606(4) 0.0404(19) Uani 1 1 d D U . . .
F7_14 F 0.2259(2) 0.2556(3) 0.3124(3) 0.0518(14) Uani 1 1 d D U . . .
F8_14 F 0.18959(16) 0.1670(3) 0.3731(3) 0.0538(14) Uani 1 1 d D U . . .
F9_14 F 0.24572(19) 0.2417(3) 0.4123(3) 0.0406(12) Uani 1 1 d D U . . .
O1_13 O 0.35990(18) 0.2896(3) 0.4330(3) 0.0229(10) Uani 1 1 d D U . . .
C1_13 C 0.3636(2) 0.3702(4) 0.4137(3) 0.0228(14) Uani 1 1 d D U . . .
C2_13 C 0.3366(2) 0.3864(4) 0.3480(3) 0.0273(14) Uani 1 1 d D U . . .
F1_13 F 0.29016(17) 0.3844(3) 0.3557(3) 0.0441(13) Uani 1 1 d D U . . .
F2_13 F 0.34851(17) 0.4571(2) 0.3221(2) 0.0346(10) Uani 1 1 d D U . . .
F3_13 F 0.34829(17) 0.3272(3) 0.3057(2) 0.0339(10) Uani 1 1 d D U . . .
C3_13 C 0.4169(3) 0.3938(4) 0.4062(4) 0.0313(15) Uani 1 1 d D U . . .
F4_13 F 0.44144(17) 0.3638(3) 0.4565(3) 0.0449(13) Uani 1 1 d D U . . .
F5_13 F 0.43473(17) 0.3636(3) 0.3515(3) 0.0412(11) Uani 1 1 d D U . . .
F6_13 F 0.42284(18) 0.4738(3) 0.4046(3) 0.0441(12) Uani 1 1 d D U . . .
C4_13 C 0.3398(3) 0.4207(4) 0.4688(4) 0.0358(17) Uani 1 1 d D U . . .
F7_13 F 0.3675(2) 0.4136(3) 0.5238(2) 0.0511(15) Uani 1 1 d D U . . .
F8_13 F 0.3358(2) 0.4990(3) 0.4546(3) 0.0473(13) Uani 1 1 d D U . . .
F9_13 F 0.2980(2) 0.3917(3) 0.4848(3) 0.0534(15) Uani 1 1 d D U . . .
O1_12 O 0.57736(19) 0.5953(3) 0.4410(3) 0.0273(12) Uani 1 1 d D U . . .
C1_12 C 0.5984(2) 0.5445(4) 0.3983(3) 0.0248(14) Uani 1 1 d D U . . .
C2_12 C 0.5628(3) 0.4773(5) 0.3778(4) 0.0401(18) Uani 1 1 d D U . . .
F1_12 F 0.53152(17) 0.5074(3) 0.3332(3) 0.0592(15) Uani 1 1 d D U . . .
F2_12 F 0.5837(2) 0.4134(3) 0.3499(3) 0.0547(15) Uani 1 1 d D U . . .
F3_12 F 0.53863(19) 0.4506(3) 0.4289(3) 0.0525(15) Uani 1 1 d D U . . .
C3_12 C 0.6422(3) 0.5045(4) 0.4311(4) 0.0358(16) Uani 1 1 d D U . . .
F4_12 F 0.66533(16) 0.5577(3) 0.4676(2) 0.0397(11) Uani 1 1 d D U . . .
F5_12 F 0.62890(18) 0.4419(3) 0.4701(3) 0.0482(12) Uani 1 1 d D U . . .
F6_12 F 0.67346(17) 0.4732(3) 0.3884(3) 0.0461(12) Uani 1 1 d D U . . .
C4_12 C 0.6161(3) 0.5929(4) 0.3367(3) 0.0361(16) Uani 1 1 d D U . . .
F7_12 F 0.65489(18) 0.6346(3) 0.3507(2) 0.0420(12) Uani 1 1 d D U . . .
F8_12 F 0.6258(2) 0.5434(3) 0.2863(2) 0.0541(14) Uani 1 1 d D U . . .
F9_12 F 0.5821(2) 0.6446(3) 0.3174(3) 0.0514(13) Uani 1 1 d D U . . .
O1_11 O 0.60875(17) 0.6666(3) 0.5641(2) 0.0230(9) Uani 1 1 d D U . . .
C1_11 C 0.6028(2) 0.6386(4) 0.6261(3) 0.0207(13) Uani 1 1 d D U . . .
C2_11 C 0.5709(2) 0.6970(4) 0.6659(3) 0.0300(15) Uani 1 1 d D U . . .
F1_11 F 0.52451(14) 0.6839(3) 0.6492(2) 0.0395(11) Uani 1 1 d D U . . .
F2_11 F 0.57454(16) 0.6863(3) 0.7300(2) 0.0403(11) Uani 1 1 d D U . . .
F3_11 F 0.58013(17) 0.7747(3) 0.6523(2) 0.0382(11) Uani 1 1 d D U . . .
C3_11 C 0.6532(2) 0.6356(4) 0.6590(3) 0.0272(14) Uani 1 1 d D U . . .
F4_11 F 0.68402(14) 0.5992(3) 0.6203(2) 0.0354(10) Uani 1 1 d D U . . .
F5_11 F 0.66835(16) 0.7110(3) 0.6710(2) 0.0330(10) Uani 1 1 d D U . . .
F6_11 F 0.65304(16) 0.5947(3) 0.7154(2) 0.0388(10) Uani 1 1 d D U . . .
C4_11 C 0.5808(3) 0.5516(4) 0.6248(4) 0.0346(16) Uani 1 1 d D U . . .
F7_11 F 0.61366(18) 0.4969(3) 0.6079(3) 0.0468(13) Uani 1 1 d D U . . .
F8_11 F 0.56398(18) 0.5300(3) 0.6840(2) 0.0444(12) Uani 1 1 d D U . . .
F9_11 F 0.54521(17) 0.5480(3) 0.5833(2) 0.0417(12) Uani 1 1 d D U . . .
O1_10 O 0.52717(16) 0.7261(3) 0.4996(3) 0.0270(11) Uani 1 1 d D U . . .
C1_10 C 0.4823(3) 0.7396(4) 0.4780(4) 0.0286(16) Uani 1 1 d D U . . .
C2_10 C 0.4595(3) 0.6617(5) 0.4502(5) 0.044(2) Uani 1 1 d D U . . .
F1_10 F 0.46937(19) 0.5985(3) 0.4894(3) 0.0568(15) Uani 1 1 d D U . . .
F2_10 F 0.41241(16) 0.6662(3) 0.4422(3) 0.0505(14) Uani 1 1 d D U . . .
F3_10 F 0.47728(19) 0.6437(4) 0.3912(3) 0.0692(19) Uani 1 1 d D U . . .
C3_10 C 0.4837(3) 0.8058(6) 0.4228(4) 0.054(2) Uani 1 1 d D U . . .
F4_10 F 0.4904(2) 0.8788(3) 0.4509(4) 0.083(2) Uani 1 1 d D U . . .
F5_10 F 0.5192(2) 0.7884(5) 0.3824(3) 0.089(2) Uani 1 1 d D U . . .
F6_10 F 0.4440(2) 0.8091(4) 0.3902(3) 0.0707(19) Uani 1 1 d D U . . .
C4_10 C 0.4524(3) 0.7694(5) 0.5365(4) 0.0346(17) Uani 1 1 d D U . . .
F7_10 F 0.47703(17) 0.8229(3) 0.5721(3) 0.0490(13) Uani 1 1 d D U . . .
F8_10 F 0.41262(17) 0.8070(3) 0.5155(3) 0.0554(15) Uani 1 1 d D U . . .
F9_10 F 0.43983(18) 0.7082(4) 0.5754(3) 0.0555(14) Uani 1 1 d D U . . .
O1_9 O 0.65666(19) 0.9084(3) 0.4580(2) 0.0244(11) Uani 1 1 d D U . . .
C1_9 C 0.6474(2) 0.9556(4) 0.5111(3) 0.0238(14) Uani 1 1 d D U . . .
C2_9 C 0.6694(3) 1.0408(4) 0.5004(4) 0.0313(16) Uani 1 1 d D U . . .
F1_9 F 0.64380(18) 1.0841(3) 0.4591(3) 0.0436(12) Uani 1 1 d D U . . .
F2_9 F 0.6727(2) 1.0828(3) 0.5562(3) 0.0463(13) Uani 1 1 d D U . . .
F3_9 F 0.71272(16) 1.0350(3) 0.4759(3) 0.0439(12) Uani 1 1 d D U . . .
C3_9 C 0.6687(3) 0.9149(4) 0.5740(3) 0.0337(15) Uani 1 1 d D U . . .
F4_9 F 0.66609(18) 0.8350(3) 0.5700(2) 0.0396(10) Uani 1 1 d D U . . .
F5_9 F 0.71405(16) 0.9335(3) 0.5820(3) 0.0462(12) Uani 1 1 d D U . . .
F6_9 F 0.64629(19) 0.9378(3) 0.6286(2) 0.0439(11) Uani 1 1 d D U . . .
C4_9 C 0.5925(2) 0.9634(4) 0.5198(4) 0.0330(15) Uani 1 1 d D U . . .
F7_9 F 0.57439(16) 0.8939(3) 0.5419(2) 0.0425(11) Uani 1 1 d D U . . .
F8_9 F 0.58131(17) 1.0224(3) 0.5632(3) 0.0460(12) Uani 1 1 d D U . . .
F9_9 F 0.57129(16) 0.9814(3) 0.4627(3) 0.0450(12) Uani 1 1 d D U . . .
O1_8 O 0.6506(2) 0.8218(3) 0.3399(3) 0.0318(12) Uani 1 1 d D U . . .
C1_8 C 0.6456(3) 0.8680(4) 0.2857(3) 0.0298(16) Uani 1 1 d D U . . .
C2_8 C 0.6940(3) 0.9067(4) 0.2673(3) 0.0355(16) Uani 1 1 d D U . . .
F1_8 F 0.72401(19) 0.8509(3) 0.2417(2) 0.0473(12) Uani 1 1 d D U . . .
F2_8 F 0.68964(19) 0.9671(3) 0.2234(2) 0.0482(13) Uani 1 1 d D U . . .
F3_8 F 0.71486(18) 0.9386(3) 0.3201(2) 0.0440(12) Uani 1 1 d D U . . .
C3_8 C 0.6091(3) 0.9368(5) 0.2954(4) 0.0438(18) Uani 1 1 d D U . . .
F4_8 F 0.57118(18) 0.9079(3) 0.3270(3) 0.0512(13) Uani 1 1 d D U . . .
F5_8 F 0.62692(19) 0.9978(3) 0.3312(3) 0.0447(12) Uani 1 1 d D U . . .
F6_8 F 0.5930(2) 0.9680(3) 0.2389(3) 0.0579(14) Uani 1 1 d D U . . .
C4_8 C 0.6292(3) 0.8112(5) 0.2286(3) 0.0361(17) Uani 1 1 d D U . . .
F7_8 F 0.58281(19) 0.7918(4) 0.2359(3) 0.0498(13) Uani 1 1 d D U . . .
F8_8 F 0.6346(2) 0.8467(3) 0.1705(2) 0.0510(14) Uani 1 1 d D U . . .
F9_8 F 0.6535(2) 0.7419(3) 0.2283(2) 0.0430(12) Uani 1 1 d D U . . .
O1_7 O 0.71285(18) 0.7605(3) 0.4393(3) 0.0279(12) Uani 1 1 d D U . . .
C1_7 C 0.7604(2) 0.7471(4) 0.4411(4) 0.0275(15) Uani 1 1 d D U . . .
C2_7 C 0.7688(2) 0.6614(4) 0.4711(3) 0.0286(15) Uani 1 1 d D U . . .
F1_7 F 0.75848(16) 0.6028(3) 0.4293(2) 0.0354(11) Uani 1 1 d D U . . .
F2_7 F 0.81376(15) 0.6509(3) 0.4908(2) 0.0407(11) Uani 1 1 d D U . . .
F3_7 F 0.74123(16) 0.6505(3) 0.5236(2) 0.0372(10) Uani 1 1 d D U . . .
C3_7 C 0.7845(2) 0.8119(4) 0.4860(4) 0.0334(16) Uani 1 1 d D U . . .
F4_7 F 0.76895(16) 0.8853(3) 0.4712(3) 0.0446(12) Uani 1 1 d D U . . .
F5_7 F 0.77584(17) 0.7970(3) 0.5494(2) 0.0439(11) Uani 1 1 d D U . . .
F6_7 F 0.83180(16) 0.8129(3) 0.4786(3) 0.0507(14) Uani 1 1 d D U . . .
C4_7 C 0.7825(3) 0.7488(5) 0.3725(4) 0.0370(18) Uani 1 1 d D U . . .
F7_7 F 0.7882(2) 0.8262(3) 0.3527(3) 0.0539(14) Uani 1 1 d D U . . .
F8_7 F 0.82484(16) 0.7129(3) 0.3706(3) 0.0447(12) Uani 1 1 d D U . . .
F9_7 F 0.75328(19) 0.7117(4) 0.3302(2) 0.0477(13) Uani 1 1 d D U . . .
O1_6 O 0.16005(19) 0.5956(3) 0.4597(2) 0.0259(11) Uani 1 1 d D U . . .
C1_6 C 0.1586(2) 0.5473(4) 0.4061(3) 0.0243(14) Uani 1 1 d D U . . .
C2_6 C 0.1648(3) 0.4568(5) 0.4274(4) 0.0375(18) Uani 1 1 d D U . . .
F1_6 F 0.12485(19) 0.4280(3) 0.4538(3) 0.0456(13) Uani 1 1 d D U . . .
F2_6 F 0.1763(2) 0.4085(3) 0.3776(3) 0.0498(14) Uani 1 1 d D U . . .
F3_6 F 0.19847(18) 0.4502(3) 0.4727(3) 0.0438(12) Uani 1 1 d D U . . .
C3_6 C 0.1995(3) 0.5698(5) 0.3578(3) 0.0334(16) Uani 1 1 d D U . . .
F4_6 F 0.20453(18) 0.6507(3) 0.3545(2) 0.0395(11) Uani 1 1 d D U . . .
F5_6 F 0.24111(15) 0.5388(3) 0.3792(2) 0.0399(11) Uani 1 1 d D U . . .
F6_6 F 0.19176(19) 0.5423(4) 0.2974(2) 0.0518(14) Uani 1 1 d D U . . .
C4_6 C 0.1110(3) 0.5574(5) 0.3708(4) 0.0354(17) Uani 1 1 d D U . . .
F7_6 F 0.10932(19) 0.6302(3) 0.3391(2) 0.0467(12) Uani 1 1 d D U . . .
F8_6 F 0.10130(18) 0.4988(4) 0.3274(3) 0.0523(15) Uani 1 1 d D U . . .
F9_6 F 0.07497(16) 0.5581(3) 0.4148(2) 0.0419(12) Uani 1 1 d D U . . .
O1_5 O 0.21513(17) 0.7442(3) 0.4850(3) 0.0205(11) Uani 1 1 d D U . . .
C1_5 C 0.2619(2) 0.7545(4) 0.5018(3) 0.0213(14) Uani 1 1 d D U . . .
C2_5 C 0.2669(3) 0.7794(4) 0.5739(3) 0.0258(15) Uani 1 1 d D U . . .
F1_5 F 0.26093(16) 0.7151(3) 0.6133(2) 0.0316(10) Uani 1 1 d D U . . .
F2_5 F 0.30966(15) 0.8116(3) 0.5885(2) 0.0339(10) Uani 1 1 d D U . . .
F3_5 F 0.23404(15) 0.8350(3) 0.5911(2) 0.0323(10) Uani 1 1 d D U . . .
C3_5 C 0.2812(2) 0.8240(5) 0.4575(4) 0.0285(16) Uani 1 1 d D U . . .
F4_5 F 0.26882(15) 0.8135(3) 0.3949(2) 0.0333(10) Uani 1 1 d D U . . .
F5_5 F 0.26488(17) 0.8963(3) 0.4777(3) 0.0366(11) Uani 1 1 d D U . . .
F6_5 F 0.32904(14) 0.8278(3) 0.4590(2) 0.0363(11) Uani 1 1 d D U . . .
C4_5 C 0.2904(2) 0.6753(4) 0.4902(3) 0.0291(15) Uani 1 1 d D U . . .
F7_5 F 0.30043(16) 0.6657(3) 0.4267(2) 0.0326(10) Uani 1 1 d D U . . .
F8_5 F 0.33163(15) 0.6747(3) 0.5232(2) 0.0313(10) Uani 1 1 d D U . . .
F9_5 F 0.26518(16) 0.6109(3) 0.5099(2) 0.0321(10) Uani 1 1 d D U . . .
O1_4 O 0.15038(19) 0.6818(3) 0.5778(2) 0.0250(11) Uani 1 1 d D U . . .
C1_4 C 0.1335(2) 0.6343(4) 0.6278(3) 0.0251(15) Uani 1 1 d D U . . .
C2_4 C 0.1711(3) 0.5761(5) 0.6536(4) 0.0410(18) Uani 1 1 d D U . . .
F1_4 F 0.20163(19) 0.6184(4) 0.6939(3) 0.0557(15) Uani 1 1 d D U . . .
F2_4 F 0.15238(17) 0.5130(3) 0.6860(2) 0.0396(11) Uani 1 1 d D U . . .
F3_4 F 0.19648(18) 0.5441(3) 0.6040(2) 0.0456(13) Uani 1 1 d D U . . .
C3_4 C 0.0899(3) 0.5838(5) 0.6029(4) 0.0434(19) Uani 1 1 d D U . . .
F4_4 F 0.06280(19) 0.6282(4) 0.5634(3) 0.0521(14) Uani 1 1 d D U . . .
F5_4 F 0.1060(2) 0.5161(3) 0.5712(2) 0.0509(14) Uani 1 1 d D U . . .
F6_4 F 0.06193(18) 0.5600(4) 0.6532(3) 0.0533(15) Uani 1 1 d D U . . .
C4_4 C 0.1161(3) 0.6925(5) 0.6831(4) 0.0446(19) Uani 1 1 d D U . . .
F7_4 F 0.0745(2) 0.7265(4) 0.6667(3) 0.0628(18) Uani 1 1 d D U . . .
F8_4 F 0.1117(3) 0.6501(3) 0.7400(2) 0.0607(17) Uani 1 1 d D U . . .
F9_4 F 0.1496(3) 0.7500(3) 0.6936(3) 0.0530(16) Uani 1 1 d D U . . .
O1_3 O 0.08591(17) 0.8241(3) 0.3462(2) 0.0194(10) Uani 1 1 d D U . . .
C1_3 C 0.1068(2) 0.8682(4) 0.2976(3) 0.0206(13) Uani 1 1 d D U . . .
C2_3 C 0.1611(2) 0.8561(4) 0.2994(4) 0.0308(15) Uani 1 1 d D U . . .
F1_3 F 0.17684(16) 0.8596(3) 0.3615(2) 0.0398(11) Uani 1 1 d D U . . .
F2_3 F 0.18373(17) 0.9147(3) 0.2654(3) 0.0435(12) Uani 1 1 d D U . . .
F3_3 F 0.17258(17) 0.7835(3) 0.2746(3) 0.0453(12) Uani 1 1 d D U . . .
C3_3 C 0.0858(3) 0.8391(4) 0.2308(3) 0.0280(14) Uani 1 1 d D U . . .
F4_3 F 0.04281(16) 0.8686(3) 0.2214(2) 0.0355(10) Uani 1 1 d D U . . .
F5_3 F 0.0839(2) 0.7580(3) 0.2294(2) 0.0359(11) Uani 1 1 d D U . . .
F6_3 F 0.1135(2) 0.8622(3) 0.1815(2) 0.0448(13) Uani 1 1 d D U . . .
C4_3 C 0.0951(2) 0.9605(4) 0.3055(3) 0.0266(14) Uani 1 1 d D U . . .
F7_3 F 0.05007(15) 0.9708(3) 0.3240(2) 0.0332(10) Uani 1 1 d D U . . .
F8_3 F 0.10176(16) 1.0025(3) 0.2501(2) 0.0333(9) Uani 1 1 d D U . . .
F9_3 F 0.12289(18) 0.9939(3) 0.3523(2) 0.0353(11) Uani 1 1 d D U . . .
O1_2 O 0.08048(17) 0.9065(3) 0.4671(2) 0.0210(10) Uani 1 1 d D U . . .
C1_2 C 0.0845(2) 0.9519(4) 0.5224(3) 0.0206(13) Uani 1 1 d D U . . .
C2_2 C 0.1353(2) 0.9437(5) 0.5515(4) 0.0318(16) Uani 1 1 d D U . . .
F1_2 F 0.13899(18) 0.8703(3) 0.5814(2) 0.0424(12) Uani 1 1 d D U . . .
F2_2 F 0.14573(18) 1.0010(3) 0.5954(2) 0.0441(12) Uani 1 1 d D U . . .
F3_2 F 0.16801(16) 0.9469(3) 0.5055(2) 0.0392(11) Uani 1 1 d D U . . .
C3_2 C 0.0756(3) 1.0428(4) 0.5034(4) 0.0297(16) Uani 1 1 d D U . . .
F4_2 F 0.03895(17) 1.0490(3) 0.4619(2) 0.0357(11) Uani 1 1 d D U . . .
F5_2 F 0.11284(19) 1.0761(3) 0.4761(2) 0.0418(12) Uani 1 1 d D U . . .
F6_2 F 0.06495(19) 1.0879(3) 0.5568(2) 0.0406(12) Uani 1 1 d D U . . .
C4_2 C 0.0475(3) 0.9233(5) 0.5736(3) 0.0308(15) Uani 1 1 d D U . . .
F7_2 F 0.00434(15) 0.9526(3) 0.5579(2) 0.0356(10) Uani 1 1 d D U . . .
F8_2 F 0.05789(18) 0.9492(3) 0.6343(2) 0.0413(12) Uani 1 1 d D U . . .
F9_2 F 0.04437(18) 0.8432(3) 0.5742(2) 0.0366(10) Uani 1 1 d D U . . .
O1_1 O 0.02676(17) 0.7569(3) 0.4421(2) 0.0197(10) Uani 1 1 d D U . . .
C1_1 C -0.0192(2) 0.7471(4) 0.4231(3) 0.0203(14) Uani 1 1 d D U . . .
C2_1 C -0.0414(3) 0.6805(4) 0.4688(4) 0.0293(16) Uani 1 1 d D U . . .
F1_1 F -0.02533(17) 0.6064(3) 0.4519(2) 0.0341(10) Uani 1 1 d D U . . .
F2_1 F -0.08865(14) 0.6793(3) 0.4635(2) 0.0322(10) Uani 1 1 d D U . . .
F3_1 F -0.02907(16) 0.6935(3) 0.5302(2) 0.0342(10) Uani 1 1 d D U . . .
C3_1 C -0.0476(2) 0.8273(4) 0.4298(4) 0.0272(15) Uani 1 1 d D U . . .
F4_1 F -0.02054(16) 0.8905(3) 0.4102(2) 0.0333(10) Uani 1 1 d D U . . .
F5_1 F -0.05785(17) 0.8425(3) 0.4932(2) 0.0367(11) Uani 1 1 d D U . . .
F6_1 F -0.08792(15) 0.8296(3) 0.3968(2) 0.0336(10) Uani 1 1 d D U . . .
C4_1 C -0.0232(2) 0.7184(4) 0.3510(3) 0.0249(14) Uani 1 1 d D U . . .
F7_1 F -0.01577(17) 0.7816(3) 0.3099(2) 0.0347(10) Uani 1 1 d D U . . .
F8_1 F -0.06579(15) 0.6870(3) 0.3361(2) 0.0326(10) Uani 1 1 d D U . . .
F9_1 F 0.00987(15) 0.6632(3) 0.3377(2) 0.0317(9) Uani 1 1 d D U . . .
Ba1 Ba 0.86630(2) 0.26333(2) 0.34260(2) 0.01811(8) Uani 1 1 d . . . . .
F4 F 0.12132(16) 0.7516(3) 0.4616(2) 0.0179(7) Uani 1 1 d . . . . .
Ba2 Ba 0.36912(2) 0.23927(2) 0.56958(2) 0.01915(8) Uani 1 1 d . . . . .
F3 F 0.61844(18) 0.7504(3) 0.4527(2) 0.0202(7) Uani 1 1 d . . . . .
Al3 Al 0.66323(8) 0.81584(13) 0.42124(10) 0.0183(4) Uani 1 1 d . . . . .
Al5 Al 0.16487(7) 0.68755(13) 0.49722(10) 0.0169(4) Uani 1 1 d . . . . .
Al2 Al 0.36136(8) 0.19219(13) 0.39619(10) 0.0184(4) Uani 1 1 d . . . . .
Al1 Al 0.86449(8) 0.29846(13) 0.51832(10) 0.0187(4) Uani 1 1 d . . . . .
F1 F 0.85998(15) 0.3514(2) 0.44720(19) 0.0232(9) Uani 1 1 d . . . . .
Al4 Al 0.58058(7) 0.67916(13) 0.49018(10) 0.0175(4) Uani 1 1 d . . . . .
Al6 Al 0.07631(7) 0.81518(13) 0.42830(10) 0.0159(4) Uani 1 1 d . . . . .
F2 F 0.36066(15) 0.1431(2) 0.46989(18) 0.0224(8) Uani 1 1 d . . . . .
C1 C 0.8278(3) 0.4275(5) 0.2810(4) 0.0272(16) Uani 1 1 d . . . . .
C2 C 0.8286(3) 0.3737(5) 0.2274(3) 0.0224(15) Uani 1 1 d . . . . .
C3 C 0.8724(3) 0.3462(5) 0.2018(4) 0.0275(17) Uani 1 1 d . . . . .
C4 C 0.9153(3) 0.3710(5) 0.2328(4) 0.0280(17) Uani 1 1 d . . . . .
C5 C 0.9145(3) 0.4255(5) 0.2851(4) 0.0250(15) Uani 1 1 d . . . . .
C6 C 0.8709(3) 0.4519(4) 0.3106(4) 0.0302(17) Uani 1 1 d . . . . .
C7 C 0.7814(3) 0.4621(6) 0.3080(5) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.780121 0.520746 0.299582 0.063 Uiso 1 1 calc R U . . .
H7B H 0.779918 0.452252 0.355207 0.063 Uiso 1 1 calc R U . . .
H7C H 0.754497 0.435346 0.286499 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7826(3) 0.3481(6) 0.1935(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.772750 0.390651 0.162684 0.058 Uiso 1 1 calc R U . . .
H8B H 0.757675 0.340268 0.226307 0.058 Uiso 1 1 calc R U . . .
H8C H 0.787720 0.297107 0.169752 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8735(3) 0.2944(5) 0.1410(4) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.851784 0.317187 0.108296 0.058 Uiso 1 1 calc R U . . .
H9B H 0.863667 0.238834 0.151825 0.058 Uiso 1 1 calc R U . . .
H9C H 0.905820 0.293548 0.123320 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9620(3) 0.3420(7) 0.2039(4) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.961098 0.282829 0.198150 0.065 Uiso 1 1 calc R U . . .
H10B H 0.988117 0.356417 0.233463 0.065 Uiso 1 1 calc R U . . .
H10C H 0.967021 0.368187 0.161377 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9594(3) 0.4594(6) 0.3143(5) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.985965 0.449775 0.284379 0.067 Uiso 1 1 calc R U . . .
H11B H 0.965867 0.432525 0.356187 0.067 Uiso 1 1 calc R U . . .
H11C H 0.955754 0.518072 0.321449 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8701(4) 0.5127(5) 0.3666(4) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.858658 0.565380 0.350469 0.064 Uiso 1 1 calc R U . . .
H12B H 0.902159 0.519007 0.384404 0.064 Uiso 1 1 calc R U . . .
H12C H 0.848782 0.492935 0.400940 0.064 Uiso 1 1 calc R U . . .
C1_26 C 0.3385(3) 0.0767(5) 0.6377(4) 0.0306(17) Uani 1 1 d . . . . .
C2_26 C 0.3338(3) 0.1336(5) 0.6901(4) 0.0261(16) Uani 1 1 d . . . . .
C3_26 C 0.3741(3) 0.1706(5) 0.7154(4) 0.0287(17) Uani 1 1 d . . . . .
C4_26 C 0.4195(3) 0.1505(5) 0.6908(4) 0.0352(19) Uani 1 1 d . . . . .
C5_26 C 0.4247(3) 0.0938(5) 0.6410(5) 0.041(2) Uani 1 1 d . . . . .
C6_26 C 0.3831(4) 0.0557(5) 0.6147(4) 0.040(2) Uani 1 1 d . . . . .
C7_26 C 0.2950(4) 0.0342(6) 0.6102(5) 0.058(3) Uani 1 1 d . . . . .
H7A_26 H 0.295776 0.036425 0.562293 0.087 Uiso 1 1 calc R U . . .
H7B_26 H 0.266297 0.061558 0.625981 0.087 Uiso 1 1 calc R U . . .
H7C_26 H 0.294778 -0.022687 0.624462 0.087 Uiso 1 1 calc R U . . .
C8_26 C 0.2859(3) 0.1529(6) 0.7194(4) 0.041(2) Uani 1 1 d . . . . .
H8A_26 H 0.282599 0.212001 0.724200 0.062 Uiso 1 1 calc R U . . .
H8B_26 H 0.283325 0.127014 0.762407 0.062 Uiso 1 1 calc R U . . .
H8C_26 H 0.260821 0.132305 0.690631 0.062 Uiso 1 1 calc R U . . .
C9_26 C 0.3678(5) 0.2305(6) 0.7726(4) 0.053(3) Uani 1 1 d . . . . .
H9A_26 H 0.393064 0.271519 0.771172 0.079 Uiso 1 1 calc R U . . .
H9B_26 H 0.369555 0.200778 0.814053 0.079 Uiso 1 1 calc R U . . .
H9C_26 H 0.336888 0.257324 0.768870 0.079 Uiso 1 1 calc R U . . .
C10_26 C 0.4644(3) 0.1876(8) 0.7225(5) 0.061(3) Uani 1 1 d . . . . .
H10A_26 H 0.490691 0.185806 0.691297 0.092 Uiso 1 1 calc R U . . .
H10B_26 H 0.472831 0.156179 0.761612 0.092 Uiso 1 1 calc R U . . .
H10C_26 H 0.458066 0.244155 0.734865 0.092 Uiso 1 1 calc R U . . .
C11_26 C 0.4728(4) 0.0656(9) 0.6182(7) 0.093(5) Uani 1 1 d . . . . .
H11A_26 H 0.469668 0.038282 0.575814 0.140 Uiso 1 1 calc R U . . .
H11B_26 H 0.486162 0.027561 0.650234 0.140 Uiso 1 1 calc R U . . .
H11C_26 H 0.493967 0.112647 0.613728 0.140 Uiso 1 1 calc R U . . .
C12_26 C 0.3885(5) -0.0091(5) 0.5623(5) 0.068(4) Uani 1 1 d . . . . .
H12A_26 H 0.362159 -0.004752 0.531069 0.102 Uiso 1 1 calc R U . . .
H12B_26 H 0.388012 -0.063099 0.582682 0.102 Uiso 1 1 calc R U . . .
H12C_26 H 0.418619 -0.001338 0.539368 0.102 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1_25 0.032(4) 0.026(4) 0.028(4) 0.000(3) 0.003(3) -0.005(3)
C2_25 0.019(3) 0.037(4) 0.025(4) -0.001(3) 0.001(3) 0.003(3)
C3_25 0.037(5) 0.042(5) 0.034(4) -0.003(4) -0.001(3) -0.007(4)
C4_25 0.020(4) 0.052(6) 0.052(6) 0.017(5) 0.005(4) -0.002(4)
C5_25 0.030(4) 0.038(5) 0.048(5) 0.002(4) 0.008(4) -0.001(4)
C6_25 0.036(4) 0.029(4) 0.038(5) 0.002(4) 0.011(4) 0.008(3)
F1_25 0.029(2) 0.037(3) 0.036(3) -0.011(2) -0.001(2) -0.001(2)
F2_25 0.022(2) 0.050(3) 0.043(3) -0.018(2) -0.0024(19) 0.004(2)
C1_24 0.032(4) 0.039(4) 0.032(4) -0.004(3) -0.003(3) -0.001(3)
C2_24 0.037(4) 0.034(4) 0.025(4) -0.006(3) 0.002(3) -0.005(3)
C3_24 0.045(5) 0.046(5) 0.021(4) -0.018(3) -0.009(3) 0.008(4)
C4_24 0.078(8) 0.046(6) 0.033(5) 0.002(4) -0.005(5) 0.016(6)
C5_24 0.085(8) 0.042(5) 0.031(5) -0.007(4) 0.008(5) -0.010(5)
C6_24 0.036(4) 0.053(6) 0.041(5) -0.011(4) 0.007(4) -0.009(4)
F1_24 0.062(4) 0.087(5) 0.086(5) -0.031(4) -0.025(4) 0.025(4)
F2_24 0.036(3) 0.033(2) 0.036(2) -0.011(2) -0.0001(19) -0.002(2)
C1_23 0.017(3) 0.026(4) 0.036(4) 0.006(3) -0.003(3) -0.006(3)
C2_23 0.017(3) 0.019(3) 0.039(4) 0.008(3) 0.002(3) 0.002(3)
C3_23 0.033(4) 0.031(4) 0.034(4) -0.001(3) 0.002(3) -0.002(3)
C4_23 0.016(3) 0.034(4) 0.059(6) 0.006(4) -0.002(4) -0.005(3)
C5_23 0.028(4) 0.028(4) 0.040(5) 0.001(3) 0.001(3) 0.006(3)
C6_23 0.029(4) 0.029(4) 0.042(5) 0.001(4) 0.005(3) 0.002(3)
F1_23 0.025(2) 0.032(2) 0.034(2) -0.002(2) -0.0012(18) -0.0022(18)
F2_23 0.021(2) 0.031(2) 0.047(3) -0.009(2) 0.0026(19) -0.0015(18)
C1_21 0.025(4) 0.022(4) 0.033(4) 0.002(3) 0.002(3) -0.003(3)
C2_21 0.023(4) 0.024(4) 0.035(4) 0.000(3) 0.001(3) -0.004(3)
C3_21 0.030(4) 0.025(4) 0.034(4) -0.002(3) 0.003(3) 0.007(3)
C4_21 0.023(4) 0.029(4) 0.040(5) 0.001(3) 0.003(3) 0.002(3)
C5_21 0.019(4) 0.039(5) 0.052(6) 0.006(4) -0.005(4) -0.004(3)
C6_21 0.025(4) 0.032(4) 0.035(4) 0.004(3) -0.001(3) -0.007(3)
F1_21 0.022(2) 0.026(2) 0.035(2) -0.0034(19) 0.0005(18) 0.0008(17)
F2_21 0.020(2) 0.037(3) 0.036(2) -0.012(2) -0.0016(18) 0.0007(18)
C1_20 0.032(4) 0.039(4) 0.023(4) -0.002(3) 0.001(3) -0.006(3)
C2_20 0.030(4) 0.030(4) 0.025(4) -0.006(3) 0.000(3) 0.004(3)
C3_20 0.040(5) 0.048(5) 0.028(4) -0.008(4) 0.007(4) -0.011(4)
C4_20 0.063(6) 0.035(5) 0.023(4) -0.004(3) 0.003(4) -0.004(4)
C5_20 0.065(6) 0.037(5) 0.021(4) -0.008(3) -0.009(4) 0.014(4)
C6_20 0.040(4) 0.051(5) 0.022(4) -0.007(3) -0.003(3) 0.017(4)
F1_20 0.055(3) 0.054(3) 0.049(3) -0.008(3) 0.014(3) -0.009(3)
F2_20 0.037(2) 0.036(2) 0.034(2) -0.0154(19) 0.002(2) 0.002(2)
C1_19 0.027(4) 0.028(4) 0.027(4) 0.001(3) 0.002(3) 0.007(3)
C2_19 0.020(3) 0.023(4) 0.042(5) 0.009(3) -0.009(3) -0.001(3)
C3_19 0.031(4) 0.026(4) 0.033(4) 0.004(3) 0.010(3) 0.009(3)
C4_19 0.017(3) 0.046(5) 0.045(5) 0.015(4) 0.002(4) 0.001(3)
C5_19 0.028(4) 0.032(4) 0.055(6) 0.016(4) -0.014(4) -0.010(3)
C6_19 0.045(5) 0.029(4) 0.041(5) 0.007(4) -0.011(4) -0.002(4)
F1_19 0.029(2) 0.047(3) 0.034(3) -0.010(2) 0.000(2) 0.007(2)
F2_19 0.026(2) 0.036(2) 0.038(3) -0.006(2) 0.0033(19) -0.0029(19)
O1_18 0.026(2) 0.029(3) 0.021(2) 0.001(2) 0.004(2) 0.003(2)
C1_18 0.025(3) 0.033(4) 0.023(3) -0.006(3) 0.007(3) 0.005(3)
C2_18 0.042(4) 0.032(4) 0.040(4) -0.013(3) 0.007(3) 0.010(3)
F1_18 0.049(3) 0.044(3) 0.036(2) 0.007(2) -0.001(2) 0.016(2)
F2_18 0.054(3) 0.052(3) 0.073(4) -0.008(3) 0.010(3) 0.031(3)
F3_18 0.049(3) 0.028(3) 0.062(3) -0.001(2) -0.002(3) 0.000(2)
C3_18 0.042(4) 0.060(5) 0.031(4) -0.009(4) 0.010(3) 0.004(4)
F4_18 0.063(3) 0.081(4) 0.022(2) 0.003(2) 0.007(2) 0.005(3)
F5_18 0.066(4) 0.065(4) 0.043(3) -0.031(3) 0.016(3) -0.004(3)
F6_18 0.052(3) 0.090(4) 0.049(3) -0.021(3) 0.031(3) 0.003(3)
C4_18 0.027(3) 0.048(4) 0.030(4) -0.003(3) 0.006(3) -0.003(3)
F7_18 0.053(3) 0.054(3) 0.041(3) 0.010(2) 0.018(2) -0.015(3)
F8_18 0.021(2) 0.073(4) 0.078(4) -0.010(3) 0.005(2) 0.002(2)
F9_18 0.035(2) 0.041(3) 0.037(2) -0.012(2) -0.003(2) -0.007(2)
O1_17 0.020(2) 0.031(3) 0.019(2) 0.005(2) -0.0054(18) -0.004(2)
C1_17 0.034(4) 0.024(3) 0.022(3) 0.002(3) -0.006(3) -0.005(3)
C2_17 0.041(4) 0.028(4) 0.032(4) 0.005(3) -0.003(3) -0.009(3)
F1_17 0.050(3) 0.030(2) 0.044(3) 0.005(2) -0.014(2) 0.007(2)
F2_17 0.056(3) 0.031(2) 0.054(3) -0.002(2) -0.014(3) -0.018(2)
F3_17 0.049(3) 0.036(3) 0.042(3) 0.009(2) 0.007(2) -0.007(2)
C3_17 0.032(4) 0.040(5) 0.049(5) 0.010(3) -0.011(3) -0.005(3)
F4_17 0.046(3) 0.050(3) 0.042(3) 0.013(2) -0.019(2) 0.001(2)
F5_17 0.027(2) 0.046(3) 0.060(3) 0.005(2) 0.000(2) 0.006(2)
F6_17 0.030(2) 0.061(3) 0.071(4) 0.005(3) -0.022(2) -0.014(2)
C4_17 0.052(5) 0.054(5) 0.026(4) -0.005(4) 0.000(3) -0.016(4)
F7_17 0.064(3) 0.068(3) 0.021(2) 0.008(2) 0.007(2) -0.016(3)
F8_17 0.075(4) 0.087(5) 0.028(3) -0.016(3) -0.010(3) -0.026(3)
F9_17 0.055(3) 0.051(3) 0.045(3) -0.021(2) 0.006(2) -0.003(3)
O1_16 0.027(2) 0.018(2) 0.015(2) -0.0010(17) 0.0017(19) 0.003(2)
C1_16 0.026(3) 0.018(3) 0.018(3) 0.005(2) -0.003(3) 0.001(3)
C2_16 0.031(3) 0.029(3) 0.024(3) 0.006(3) 0.005(3) 0.001(3)
F1_16 0.027(2) 0.061(3) 0.055(3) 0.020(3) 0.005(2) -0.004(2)
F2_16 0.049(3) 0.028(2) 0.035(2) 0.0154(17) -0.001(2) 0.0021(19)
F3_16 0.055(3) 0.037(2) 0.022(2) 0.0041(18) 0.0023(19) 0.008(2)
C3_16 0.024(3) 0.022(3) 0.047(4) 0.007(3) 0.005(3) 0.010(3)
F4_16 0.032(2) 0.049(3) 0.051(3) 0.015(3) 0.015(2) 0.007(2)
F5_16 0.033(3) 0.035(3) 0.054(3) 0.007(2) -0.018(2) 0.000(2)
F6_16 0.048(3) 0.025(2) 0.061(3) 0.004(2) 0.008(2) 0.015(2)
C4_16 0.052(4) 0.025(4) 0.030(4) 0.003(3) -0.008(3) -0.008(3)
F7_16 0.088(4) 0.025(2) 0.025(2) -0.0068(18) 0.012(3) -0.004(3)
F8_16 0.071(3) 0.021(2) 0.049(3) 0.004(2) -0.011(3) -0.010(2)
F9_16 0.050(3) 0.045(3) 0.041(3) 0.003(2) -0.022(2) -0.003(2)
O1_15 0.020(2) 0.026(3) 0.033(3) 0.001(2) 0.007(2) 0.003(2)
C1_15 0.032(4) 0.027(4) 0.034(4) -0.002(3) 0.008(3) 0.008(3)
C2_15 0.044(4) 0.046(5) 0.034(4) -0.018(3) 0.007(3) 0.004(3)
F1_15 0.055(3) 0.055(3) 0.030(2) -0.004(2) -0.003(2) 0.009(2)
F2_15 0.061(3) 0.070(4) 0.038(3) -0.018(3) 0.017(3) 0.009(3)
F3_15 0.052(3) 0.056(3) 0.063(3) -0.027(3) 0.011(3) -0.015(2)
C3_15 0.043(5) 0.034(4) 0.051(5) 0.006(4) 0.012(4) 0.016(3)
F4_15 0.056(3) 0.049(3) 0.073(4) 0.020(3) -0.006(3) 0.018(3)
F5_15 0.060(3) 0.029(3) 0.058(3) 0.008(2) 0.016(3) -0.001(2)
F6_15 0.066(3) 0.031(3) 0.080(4) -0.006(3) 0.023(3) 0.022(3)
C4_15 0.031(4) 0.039(4) 0.047(4) 0.002(3) 0.010(3) 0.009(3)
F7_15 0.029(3) 0.055(3) 0.050(3) 0.004(3) 0.001(2) -0.004(2)
F8_15 0.039(3) 0.064(4) 0.065(4) 0.005(3) 0.029(3) 0.018(3)
F9_15 0.036(3) 0.051(3) 0.051(3) 0.019(2) 0.015(2) -0.003(2)
O1_14 0.030(3) 0.029(3) 0.021(2) 0.002(2) -0.004(2) -0.004(2)
C1_14 0.025(3) 0.030(3) 0.022(3) -0.003(3) -0.002(3) -0.006(3)
C2_14 0.025(3) 0.030(4) 0.034(4) -0.001(3) -0.008(3) -0.011(3)
F1_14 0.035(2) 0.038(2) 0.030(2) -0.0001(19) 0.0032(18) -0.0090(19)
F2_14 0.040(2) 0.042(3) 0.050(3) 0.000(2) -0.007(2) -0.022(2)
F3_14 0.044(3) 0.029(2) 0.047(3) 0.004(2) 0.005(2) 0.005(2)
C3_14 0.048(5) 0.048(5) 0.032(4) -0.002(3) -0.010(3) -0.010(4)
F4_14 0.074(4) 0.068(4) 0.022(2) 0.009(2) -0.010(2) -0.022(3)
F5_14 0.079(4) 0.054(3) 0.031(3) -0.021(2) -0.001(3) -0.004(3)
F6_14 0.056(3) 0.069(4) 0.047(3) 0.001(3) -0.029(3) -0.024(3)
C4_14 0.028(4) 0.041(5) 0.052(5) 0.006(3) -0.006(3) 0.000(3)
F7_14 0.056(3) 0.041(3) 0.059(3) 0.009(2) -0.021(3) 0.013(2)
F8_14 0.022(2) 0.056(3) 0.083(4) 0.002(3) -0.001(2) 0.003(2)
F9_14 0.045(3) 0.035(3) 0.042(3) -0.006(2) 0.006(2) 0.003(2)
O1_13 0.029(3) 0.013(2) 0.026(2) 0.0023(18) 0.004(2) 0.004(2)
C1_13 0.028(3) 0.024(3) 0.016(3) 0.003(2) 0.004(3) 0.000(3)
C2_13 0.028(3) 0.025(3) 0.029(3) 0.002(3) 0.000(3) 0.000(3)
F1_13 0.031(2) 0.049(3) 0.053(3) 0.012(3) 0.002(2) 0.005(2)
F2_13 0.050(3) 0.022(2) 0.032(2) 0.0106(17) -0.0039(19) 0.0018(18)
F3_13 0.050(3) 0.030(2) 0.022(2) -0.0009(17) -0.0040(18) -0.0060(19)
C3_13 0.031(4) 0.021(3) 0.042(4) 0.007(3) -0.005(3) -0.006(3)
F4_13 0.037(3) 0.049(3) 0.049(3) 0.018(2) -0.018(2) -0.007(2)
F5_13 0.033(2) 0.037(3) 0.053(3) 0.001(2) 0.014(2) 0.000(2)
F6_13 0.044(3) 0.024(2) 0.065(3) 0.002(2) -0.006(2) -0.012(2)
C4_13 0.050(4) 0.023(3) 0.034(4) 0.001(3) 0.008(3) 0.013(3)
F7_13 0.101(4) 0.034(3) 0.018(2) -0.0057(18) -0.006(3) 0.012(3)
F8_13 0.076(4) 0.021(2) 0.044(3) 0.001(2) 0.011(3) 0.021(2)
F9_13 0.058(3) 0.043(3) 0.059(3) -0.003(3) 0.032(3) 0.012(3)
O1_12 0.029(3) 0.025(3) 0.028(3) -0.011(2) 0.003(2) 0.000(2)
C1_12 0.026(3) 0.020(3) 0.028(3) -0.011(3) 0.001(3) -0.002(3)
C2_12 0.034(4) 0.033(4) 0.053(5) -0.018(3) 0.008(3) -0.007(3)
F1_12 0.041(3) 0.066(4) 0.071(4) -0.029(3) -0.017(3) -0.001(3)
F2_12 0.056(3) 0.030(2) 0.079(4) -0.028(3) 0.001(3) -0.003(2)
F3_12 0.045(3) 0.040(3) 0.072(4) -0.020(3) 0.020(3) -0.021(2)
C3_12 0.034(4) 0.033(4) 0.040(4) -0.001(3) 0.006(3) 0.009(3)
F4_12 0.027(2) 0.042(3) 0.050(3) -0.006(2) -0.002(2) 0.0008(19)
F5_12 0.049(3) 0.036(3) 0.059(3) 0.015(2) 0.010(2) 0.013(2)
F6_12 0.037(3) 0.040(3) 0.062(3) -0.009(2) 0.014(2) 0.011(2)
C4_12 0.048(4) 0.035(4) 0.025(3) -0.007(3) 0.000(3) 0.003(3)
F7_12 0.051(3) 0.034(2) 0.041(3) -0.007(2) 0.020(2) -0.008(2)
F8_12 0.077(4) 0.055(3) 0.031(2) -0.016(2) 0.018(3) -0.002(3)
F9_12 0.059(3) 0.056(3) 0.039(3) 0.007(2) -0.002(2) 0.009(3)
O1_11 0.026(2) 0.026(2) 0.017(2) 0.0021(18) -0.0032(19) -0.0040(19)
C1_11 0.022(3) 0.020(3) 0.020(3) 0.005(3) 0.002(2) 0.003(3)
C2_11 0.023(3) 0.038(4) 0.029(3) 0.003(3) 0.002(3) 0.002(3)
F1_11 0.020(2) 0.067(3) 0.033(2) 0.000(2) 0.0000(17) 0.012(2)
F2_11 0.037(2) 0.060(3) 0.024(2) 0.002(2) 0.0073(18) 0.013(2)
F3_11 0.043(3) 0.035(2) 0.037(3) -0.007(2) 0.011(2) 0.009(2)
C3_11 0.020(3) 0.031(3) 0.031(3) 0.003(3) 0.002(3) -0.001(2)
F4_11 0.021(2) 0.046(3) 0.039(3) -0.006(2) 0.0059(18) 0.0068(19)
F5_11 0.031(2) 0.032(2) 0.036(2) -0.0018(19) -0.0093(19) -0.0020(19)
F6_11 0.034(2) 0.047(3) 0.035(2) 0.015(2) -0.0019(18) 0.004(2)
C4_11 0.033(4) 0.036(4) 0.035(4) 0.006(3) 0.006(3) -0.008(3)
F7_11 0.048(3) 0.026(2) 0.067(4) -0.007(2) 0.007(3) -0.003(2)
F8_11 0.052(3) 0.044(3) 0.037(3) 0.017(2) 0.004(2) -0.016(2)
F9_11 0.038(3) 0.041(3) 0.046(3) -0.002(2) -0.003(2) -0.016(2)
O1_10 0.013(2) 0.032(3) 0.036(3) -0.009(2) -0.001(2) -0.0001(19)
C1_10 0.021(3) 0.031(4) 0.034(4) 0.000(3) 0.004(3) -0.001(3)
C2_10 0.021(3) 0.044(5) 0.068(6) -0.022(4) -0.001(4) -0.003(3)
F1_10 0.041(3) 0.033(3) 0.097(5) -0.007(3) -0.010(3) 0.001(2)
F2_10 0.022(2) 0.054(3) 0.076(4) -0.027(3) -0.005(2) -0.007(2)
F3_10 0.035(3) 0.109(5) 0.063(3) -0.056(4) 0.000(3) -0.002(3)
C3_10 0.044(5) 0.069(6) 0.048(5) 0.026(4) -0.012(4) -0.025(4)
F4_10 0.081(5) 0.042(3) 0.125(6) 0.045(3) -0.057(4) -0.028(3)
F5_10 0.056(4) 0.173(7) 0.039(3) 0.035(4) 0.000(3) -0.045(4)
F6_10 0.058(4) 0.096(5) 0.058(4) 0.032(3) -0.033(3) -0.015(3)
C4_10 0.021(4) 0.043(4) 0.040(4) -0.013(3) -0.007(3) 0.004(3)
F7_10 0.032(2) 0.060(3) 0.054(3) -0.031(3) -0.013(2) 0.015(2)
F8_10 0.027(2) 0.060(3) 0.079(4) -0.028(3) -0.009(2) 0.021(2)
F9_10 0.037(3) 0.087(4) 0.042(3) 0.013(3) 0.010(2) -0.013(3)
O1_9 0.034(3) 0.018(2) 0.021(2) -0.002(2) 0.004(2) 0.000(2)
C1_9 0.028(3) 0.024(3) 0.019(3) -0.003(3) 0.003(3) 0.000(3)
C2_9 0.036(4) 0.021(3) 0.037(4) -0.007(3) 0.011(3) -0.006(3)
F1_9 0.050(3) 0.023(2) 0.058(3) 0.008(2) 0.007(2) 0.004(2)
F2_9 0.057(3) 0.030(3) 0.052(3) -0.023(2) 0.009(3) -0.011(2)
F3_9 0.030(2) 0.042(3) 0.059(3) -0.011(2) 0.016(2) -0.013(2)
C3_9 0.033(4) 0.041(4) 0.027(3) -0.004(3) -0.003(3) 0.005(3)
F4_9 0.058(3) 0.031(2) 0.029(2) 0.0040(19) -0.004(2) 0.007(2)
F5_9 0.032(2) 0.057(3) 0.050(3) -0.008(2) -0.013(2) 0.001(2)
F6_9 0.055(3) 0.053(3) 0.023(2) -0.009(2) 0.009(2) 0.007(2)
C4_9 0.030(4) 0.034(4) 0.035(4) 0.001(3) 0.005(3) 0.000(3)
F7_9 0.030(2) 0.047(3) 0.051(3) 0.004(2) 0.007(2) -0.012(2)
F8_9 0.037(2) 0.042(3) 0.060(3) -0.015(2) 0.021(2) 0.008(2)
F9_9 0.032(2) 0.052(3) 0.052(3) 0.013(2) -0.006(2) 0.001(2)
O1_8 0.052(3) 0.023(3) 0.021(3) 0.003(2) -0.001(3) 0.004(2)
C1_8 0.044(4) 0.029(4) 0.016(3) 0.001(3) -0.002(3) -0.002(3)
C2_8 0.043(4) 0.036(4) 0.027(4) 0.005(3) -0.003(3) 0.002(3)
F1_8 0.051(3) 0.056(3) 0.035(3) -0.005(2) 0.016(2) 0.004(2)
F2_8 0.062(3) 0.042(3) 0.040(3) 0.015(2) 0.002(2) -0.009(2)
F3_8 0.045(3) 0.049(3) 0.039(3) -0.005(2) -0.006(2) 0.000(2)
C3_8 0.054(5) 0.036(4) 0.041(4) 0.008(3) 0.005(4) 0.001(3)
F4_8 0.047(3) 0.050(3) 0.057(3) -0.004(3) 0.016(3) 0.005(2)
F5_8 0.063(3) 0.025(2) 0.047(3) 0.003(2) 0.002(2) 0.007(2)
F6_8 0.068(4) 0.060(3) 0.045(3) 0.012(3) -0.009(3) 0.028(3)
C4_8 0.046(4) 0.043(4) 0.019(3) 0.006(3) -0.003(3) 0.002(3)
F7_8 0.047(3) 0.055(3) 0.047(3) -0.003(3) -0.003(2) -0.009(3)
F8_8 0.076(4) 0.060(3) 0.017(2) 0.010(2) -0.011(2) -0.013(3)
F9_8 0.064(3) 0.041(3) 0.024(3) -0.005(2) 0.002(2) 0.002(2)
O1_7 0.021(2) 0.033(3) 0.030(3) -0.002(2) 0.003(2) 0.006(2)
C1_7 0.019(3) 0.032(4) 0.032(4) -0.001(3) 0.006(3) -0.004(3)
C2_7 0.022(3) 0.033(4) 0.030(4) 0.001(3) 0.004(3) 0.005(3)
F1_7 0.034(2) 0.029(2) 0.044(3) -0.008(2) 0.008(2) -0.0023(19)
F2_7 0.026(2) 0.043(3) 0.053(3) 0.011(2) -0.010(2) 0.0038(19)
F3_7 0.037(2) 0.043(3) 0.032(2) 0.0059(19) 0.0094(18) -0.002(2)
C3_7 0.023(3) 0.033(4) 0.044(4) -0.006(3) 0.007(3) 0.002(3)
F4_7 0.031(2) 0.030(2) 0.074(3) -0.006(2) 0.014(2) -0.0029(19)
F5_7 0.042(3) 0.048(3) 0.041(3) -0.010(2) -0.003(2) 0.002(2)
F6_7 0.023(2) 0.045(3) 0.084(4) -0.011(3) 0.009(2) -0.011(2)
C4_7 0.037(4) 0.048(5) 0.027(4) 0.007(3) 0.008(3) 0.012(3)
F7_7 0.056(3) 0.051(3) 0.054(3) 0.025(3) 0.023(3) 0.006(2)
F8_7 0.030(2) 0.055(3) 0.050(3) 0.007(2) 0.020(2) 0.011(2)
F9_7 0.052(3) 0.068(3) 0.023(2) 0.003(2) 0.003(2) 0.017(3)
O1_6 0.032(3) 0.022(3) 0.024(3) -0.006(2) 0.001(2) 0.001(2)
C1_6 0.029(3) 0.024(3) 0.020(3) -0.006(3) -0.003(3) -0.001(3)
C2_6 0.040(4) 0.029(4) 0.044(4) -0.009(3) -0.009(3) 0.001(3)
F1_6 0.050(3) 0.031(3) 0.056(3) -0.004(2) 0.001(3) -0.009(2)
F2_6 0.055(3) 0.034(3) 0.061(3) -0.023(2) 0.004(3) 0.010(2)
F3_6 0.042(3) 0.035(3) 0.054(3) -0.002(2) -0.015(2) 0.010(2)
C3_6 0.035(4) 0.038(4) 0.027(4) -0.012(3) 0.005(3) 0.003(3)
F4_6 0.048(3) 0.039(2) 0.032(2) 0.0033(19) 0.003(2) -0.004(2)
F5_6 0.031(2) 0.047(3) 0.042(3) -0.010(2) 0.0026(19) 0.008(2)
F6_6 0.055(3) 0.077(4) 0.024(2) -0.023(2) 0.003(2) -0.012(3)
C4_6 0.030(4) 0.046(4) 0.030(4) -0.015(3) -0.005(3) 0.005(3)
F7_6 0.045(3) 0.059(3) 0.036(3) 0.001(2) -0.011(2) 0.015(2)
F8_6 0.039(3) 0.067(3) 0.051(3) -0.034(3) -0.020(2) 0.005(3)
F9_6 0.026(2) 0.056(3) 0.044(3) -0.012(2) -0.004(2) 0.005(2)
O1_5 0.016(2) 0.026(3) 0.020(2) 0.0017(19) -0.0013(18) -0.0030(19)
C1_5 0.012(3) 0.030(3) 0.022(3) 0.000(3) 0.000(2) -0.005(2)
C2_5 0.027(3) 0.028(3) 0.022(3) -0.002(3) -0.003(3) 0.000(3)
F1_5 0.035(2) 0.039(2) 0.021(2) 0.0076(18) -0.0013(18) -0.008(2)
F2_5 0.027(2) 0.040(3) 0.034(2) -0.0069(19) -0.0032(18) -0.0033(19)
F3_5 0.029(2) 0.040(2) 0.028(2) -0.0105(18) 0.0016(17) 0.0054(19)
C3_5 0.020(3) 0.034(4) 0.032(4) 0.006(3) 0.008(3) 0.003(3)
F4_5 0.022(2) 0.050(3) 0.028(2) 0.012(2) 0.0027(17) 0.000(2)
F5_5 0.032(2) 0.027(2) 0.050(3) 0.010(2) 0.001(2) -0.003(2)
F6_5 0.017(2) 0.046(3) 0.045(3) 0.016(2) -0.0018(19) -0.0042(19)
C4_5 0.025(3) 0.035(4) 0.028(3) 0.005(3) 0.001(3) 0.003(3)
F7_5 0.026(2) 0.040(3) 0.032(2) -0.006(2) 0.0038(18) 0.008(2)
F8_5 0.020(2) 0.039(3) 0.035(2) 0.0018(19) -0.0039(17) 0.0036(18)
F9_5 0.032(2) 0.024(2) 0.041(2) 0.0025(19) 0.0006(19) 0.0001(18)
O1_4 0.033(3) 0.027(3) 0.015(2) -0.001(2) 0.003(2) -0.003(2)
C1_4 0.028(3) 0.031(4) 0.017(3) 0.003(3) 0.005(3) 0.002(3)
C2_4 0.042(4) 0.052(5) 0.029(4) 0.014(3) 0.004(3) 0.009(3)
F1_4 0.045(3) 0.082(4) 0.040(3) 0.022(3) -0.011(2) 0.001(3)
F2_4 0.048(3) 0.038(3) 0.033(2) 0.018(2) 0.008(2) 0.011(2)
F3_4 0.042(3) 0.053(3) 0.041(3) 0.013(2) 0.018(2) 0.022(2)
C3_4 0.041(4) 0.048(5) 0.041(5) 0.011(3) 0.007(3) -0.012(4)
F4_4 0.040(3) 0.064(4) 0.051(3) 0.021(3) -0.016(2) -0.003(3)
F5_4 0.085(4) 0.041(3) 0.027(2) -0.006(2) 0.009(3) -0.024(3)
F6_4 0.035(3) 0.070(4) 0.055(3) 0.024(3) 0.012(2) -0.014(3)
C4_4 0.061(5) 0.042(5) 0.031(4) 0.003(3) 0.013(4) -0.001(4)
F7_4 0.069(4) 0.059(4) 0.061(4) 0.019(3) 0.032(3) 0.032(3)
F8_4 0.115(5) 0.043(3) 0.023(2) 0.004(2) 0.028(3) -0.012(3)
F9_4 0.096(5) 0.036(3) 0.027(3) -0.009(2) 0.010(3) -0.019(3)
O1_3 0.021(2) 0.021(2) 0.016(2) 0.0002(19) 0.0015(19) -0.004(2)
C1_3 0.027(3) 0.019(3) 0.016(3) 0.001(2) -0.005(2) 0.000(3)
C2_3 0.026(3) 0.026(3) 0.040(4) 0.002(3) 0.008(3) -0.002(3)
F1_3 0.024(2) 0.049(3) 0.047(3) 0.017(2) -0.0142(19) -0.005(2)
F2_3 0.029(2) 0.049(3) 0.052(3) 0.006(2) 0.013(2) -0.011(2)
F3_3 0.032(2) 0.041(3) 0.063(3) 0.007(2) 0.019(2) 0.014(2)
C3_3 0.043(4) 0.023(3) 0.018(3) -0.001(3) 0.001(3) -0.003(3)
F4_3 0.037(2) 0.046(3) 0.023(2) 0.0053(19) -0.0135(18) -0.005(2)
F5_3 0.058(3) 0.026(2) 0.024(2) -0.0023(18) -0.002(2) -0.007(2)
F6_3 0.073(3) 0.040(3) 0.022(2) 0.0023(19) 0.011(2) -0.009(2)
C4_3 0.036(4) 0.022(3) 0.023(3) 0.003(3) 0.005(3) 0.001(3)
F7_3 0.030(2) 0.033(2) 0.036(2) 0.0018(19) 0.0065(18) 0.0082(18)
F8_3 0.048(3) 0.025(2) 0.027(2) 0.0088(17) 0.0042(19) 0.0007(19)
F9_3 0.055(3) 0.024(2) 0.028(2) -0.0017(17) 0.002(2) -0.013(2)
O1_2 0.026(2) 0.020(2) 0.017(2) -0.0052(19) 0.0011(19) -0.002(2)
C1_2 0.025(3) 0.022(3) 0.015(3) -0.007(2) -0.002(2) 0.004(3)
C2_2 0.024(3) 0.041(4) 0.031(4) -0.005(3) -0.004(3) 0.007(3)
F1_2 0.042(3) 0.045(3) 0.041(3) 0.004(2) -0.009(2) 0.018(2)
F2_2 0.043(3) 0.049(3) 0.040(3) -0.017(2) -0.019(2) -0.004(2)
F3_2 0.023(2) 0.053(3) 0.041(3) -0.004(2) 0.0009(19) 0.001(2)
C3_2 0.039(4) 0.019(3) 0.030(4) -0.008(3) -0.006(3) 0.004(3)
F4_2 0.039(3) 0.028(2) 0.041(3) -0.0035(19) -0.007(2) 0.0081(19)
F5_2 0.050(3) 0.032(2) 0.044(3) -0.005(2) -0.001(2) -0.013(2)
F6_2 0.053(3) 0.028(2) 0.040(3) -0.017(2) 0.000(2) 0.006(2)
C4_2 0.036(4) 0.035(4) 0.021(3) -0.004(3) 0.002(3) -0.001(3)
F7_2 0.028(2) 0.051(3) 0.027(2) -0.0050(19) 0.0010(17) 0.000(2)
F8_2 0.047(3) 0.060(3) 0.017(2) -0.009(2) -0.0022(19) -0.001(2)
F9_2 0.048(3) 0.035(2) 0.027(2) 0.0014(19) 0.005(2) -0.006(2)
O1_1 0.016(2) 0.026(3) 0.017(2) 0.0026(19) 0.0008(18) -0.0037(18)
C1_1 0.013(3) 0.026(3) 0.022(3) 0.006(3) 0.000(2) -0.001(2)
C2_1 0.032(4) 0.026(4) 0.030(4) 0.006(3) 0.006(3) -0.003(3)
F1_1 0.035(2) 0.024(2) 0.044(3) 0.0061(19) 0.003(2) -0.0036(18)
F2_1 0.0163(19) 0.043(3) 0.037(2) 0.007(2) 0.0034(17) -0.0071(18)
F3_1 0.028(2) 0.049(3) 0.025(2) 0.0083(19) 0.0054(17) -0.008(2)
C3_1 0.020(3) 0.024(3) 0.038(4) -0.005(3) 0.001(3) -0.001(3)
F4_1 0.027(2) 0.024(2) 0.049(3) 0.004(2) -0.0025(19) -0.0024(18)
F5_1 0.036(3) 0.039(3) 0.035(2) -0.010(2) 0.006(2) 0.002(2)
F6_1 0.022(2) 0.035(2) 0.044(3) 0.001(2) -0.0042(19) 0.0070(18)
C4_1 0.017(3) 0.028(3) 0.030(4) 0.005(3) 0.002(3) 0.000(3)
F7_1 0.036(2) 0.043(3) 0.024(2) 0.0125(19) -0.0044(19) -0.003(2)
F8_1 0.029(2) 0.040(2) 0.029(2) -0.0049(19) -0.0029(18) -0.0086(18)
F9_1 0.034(2) 0.035(2) 0.027(2) -0.0074(18) 0.0007(18) 0.0063(18)
Ba1 0.0200(2) 0.01924(18) 0.01504(17) -0.00010(16) 0.00151(17) 0.00109(17)
F4 0.0162(18) 0.0212(17) 0.0164(19) 0.0013(14) -0.0015(14) 0.0027(13)
Ba2 0.0202(2) 0.01944(19) 0.01786(18) 0.00080(17) 0.00081(17) 0.00022(18)
F3 0.0194(16) 0.0225(18) 0.0188(19) -0.0019(14) 0.0018(14) -0.0013(13)
Al3 0.0201(10) 0.0194(10) 0.0156(10) 0.0003(8) 0.0028(8) 0.0011(8)
Al5 0.0171(9) 0.0177(10) 0.0160(9) -0.0007(8) 0.0005(8) 0.0005(8)
Al2 0.0211(10) 0.0169(9) 0.0172(9) -0.0008(7) 0.0007(8) 0.0025(8)
Al1 0.0213(10) 0.0184(9) 0.0163(9) -0.0010(7) -0.0002(8) 0.0015(9)
F1 0.028(2) 0.0190(19) 0.022(2) 0.0018(15) -0.0019(17) 0.0042(17)
Al4 0.0171(9) 0.0191(10) 0.0163(10) -0.0033(8) 0.0011(8) -0.0003(8)
Al6 0.0147(9) 0.0172(10) 0.0159(9) -0.0011(8) -0.0001(7) -0.0002(8)
F2 0.029(2) 0.0224(19) 0.0161(18) 0.0001(15) 0.0008(17) -0.0002(17)
C1 0.031(4) 0.024(4) 0.027(4) 0.007(3) 0.005(3) 0.006(3)
C2 0.022(3) 0.031(4) 0.015(3) 0.005(3) -0.001(3) -0.001(3)
C3 0.036(4) 0.032(4) 0.015(3) 0.000(3) -0.001(3) 0.003(3)
C4 0.029(4) 0.034(4) 0.021(4) 0.015(3) 0.001(3) 0.001(3)
C5 0.026(4) 0.022(4) 0.027(4) 0.008(3) -0.001(3) 0.000(3)
C6 0.045(4) 0.023(3) 0.023(3) 0.004(3) 0.000(3) 0.003(4)
C7 0.039(5) 0.048(5) 0.040(5) 0.003(4) 0.010(4) 0.015(4)
C8 0.027(4) 0.059(6) 0.030(4) 0.004(4) -0.013(3) 0.006(4)
C9 0.046(5) 0.040(5) 0.031(4) 0.001(3) 0.006(4) 0.014(4)
C10 0.024(4) 0.072(7) 0.033(4) 0.003(4) 0.007(3) 0.003(4)
C11 0.050(5) 0.030(5) 0.054(5) 0.007(4) -0.010(4) -0.012(4)
C12 0.067(6) 0.024(4) 0.037(4) 0.002(3) 0.001(5) 0.001(4)
C1_26 0.043(5) 0.024(4) 0.025(4) 0.010(3) -0.002(3) -0.008(3)
C2_26 0.032(4) 0.030(4) 0.016(3) 0.007(3) 0.001(3) 0.000(3)
C3_26 0.029(4) 0.031(4) 0.026(4) 0.013(3) 0.002(3) 0.001(3)
C4_26 0.027(4) 0.040(5) 0.038(4) 0.017(4) 0.002(3) 0.002(3)
C5_26 0.033(4) 0.038(5) 0.051(5) 0.024(4) 0.017(4) 0.011(4)
C6_26 0.073(6) 0.025(4) 0.021(4) 0.012(3) 0.020(4) 0.018(4)
C7_26 0.092(8) 0.040(5) 0.042(5) 0.015(4) -0.033(5) -0.027(5)
C8_26 0.043(5) 0.054(6) 0.027(4) 0.007(4) 0.004(4) -0.002(4)
C9_26 0.090(7) 0.053(6) 0.016(3) -0.001(3) -0.007(5) -0.022(6)
C10_26 0.035(5) 0.087(8) 0.062(6) 0.039(6) -0.016(5) -0.014(5)
C11_26 0.067(8) 0.109(11) 0.103(10) 0.067(9) 0.053(7) 0.059(8)
C12_26 0.136(11) 0.026(4) 0.043(5) 0.005(4) 0.028(6) 0.023(5)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_25 C6_25 1.354(11) . ?
C1_25 F1_25 1.378(9) . ?
C1_25 C2_25 1.381(11) . ?
C2_25 C3_25 1.382(12) . ?
C2_25 F2_25 1.384(9) . ?
C3_25 C4_25 1.371(13) . ?
C4_25 C5_25 1.377(14) . ?
C5_25 C6_25 1.364(13) . ?
F1_25 Ba2 2.931(5) . ?
F2_25 Ba2 2.814(5) . ?
C1_24 F1_24 1.346(11) . ?
C1_24 C2_24 1.361(11) . ?
C1_24 C6_24 1.385(12) . ?
C2_24 C3_24 1.382(12) . ?
C2_24 F2_24 1.387(9) . ?
C3_24 C4_24 1.363(14) . ?
C4_24 C5_24 1.410(16) . ?
C5_24 C6_24 1.389(14) . ?
F2_24 Ba2 2.852(5) . ?
C1_23 C2_23 1.347(11) . ?
C1_23 F1_23 1.389(9) . ?
C1_23 C6_23 1.407(11) . ?
C2_23 F2_23 1.370(8) . ?
C2_23 C3_23 1.376(11) . ?
C3_23 C4_23 1.369(12) . ?
C4_23 C5_23 1.383(13) . ?
C5_23 C6_23 1.386(12) . ?
F1_23 Ba2 2.889(4) . ?
F2_23 Ba2 2.791(4) . ?
C1_21 C2_21 1.356(11) . ?
C1_21 F1_21 1.364(9) . ?
C1_21 C6_21 1.396(11) . ?
C2_21 F2_21 1.374(9) . ?
C2_21 C3_21 1.381(11) . ?
C3_21 C4_21 1.405(11) . ?
C4_21 C5_21 1.379(12) . ?
C5_21 C6_21 1.400(12) . ?
F1_21 Ba1 2.882(4) . ?
F2_21 Ba1 2.795(4) . ?
C1_20 F1_20 1.344(9) . ?
C1_20 C2_20 1.370(11) . ?
C1_20 C6_20 1.383(12) . ?
C2_20 C3_20 1.364(12) . ?
C2_20 F2_20 1.373(9) . ?
C3_20 C4_20 1.417(13) . ?
C4_20 C5_20 1.392(14) . ?
C5_20 C6_20 1.395(13) . ?
F2_20 Ba1 2.921(4) . ?
C1_19 C2_19 1.361(12) . ?
C1_19 C6_19 1.368(12) . ?
C1_19 F1_19 1.381(9) . ?
C2_19 C3_19 1.361(11) . ?
C2_19 F2_19 1.382(9) . ?
C3_19 C4_19 1.386(12) . ?
C4_19 C5_19 1.400(14) . ?
C5_19 C6_19 1.367(13) . ?
F1_19 Ba1 2.939(5) . ?
F2_19 Ba1 2.827(5) . ?
O1_18 C1_18 1.345(8) . ?
O1_18 Al1 1.703(5) . ?
C1_18 C4_18 1.554(10) . ?
C1_18 C3_18 1.557(9) . ?
C1_18 C2_18 1.561(10) . ?
C2_18 F3_18 1.322(9) . ?
C2_18 F2_18 1.331(8) . ?
C2_18 F1_18 1.353(9) . ?
C3_18 F5_18 1.330(10) . ?
C3_18 F4_18 1.338(10) . ?
C3_18 F6_18 1.339(9) . ?
C4_18 F8_18 1.328(8) . ?
C4_18 F9_18 1.339(9) . ?
C4_18 F7_18 1.343(9) . ?
O1_17 C1_17 1.352(8) . ?
O1_17 Al1 1.704(5) . ?
C1_17 C2_17 1.548(9) . ?
C1_17 C3_17 1.551(10) . ?
C1_17 C4_17 1.553(10) . ?
C2_17 F1_17 1.332(9) . ?
C2_17 F2_17 1.335(8) . ?
C2_17 F3_17 1.344(9) . ?
C3_17 F6_17 1.334(9) . ?
C3_17 F5_17 1.337(10) . ?
C3_17 F4_17 1.338(9) . ?
C4_17 F9_17 1.326(10) . ?
C4_17 F8_17 1.342(9) . ?
C4_17 F7_17 1.353(9) . ?
O1_16 C1_16 1.370(7) . ?
O1_16 Al1 1.768(5) . ?
O1_16 Ba1 2.956(5) . ?
C1_16 C2_16 1.540(8) . ?
C1_16 C4_16 1.547(9) . ?
C1_16 C3_16 1.558(9) . ?
C2_16 F3_16 1.336(8) . ?
C2_16 F2_16 1.345(8) . ?
C2_16 F1_16 1.354(8) . ?
C3_16 F5_16 1.333(9) . ?
C3_16 F4_16 1.337(8) . ?
C3_16 F6_16 1.338(8) . ?
C4_16 F8_16 1.318(8) . ?
C4_16 F9_16 1.340(9) . ?
C4_16 F7_16 1.369(9) . ?
F7_16 Ba1 2.967(5) . ?
O1_15 C1_15 1.371(8) . ?
O1_15 Al2 1.702(5) . ?
C1_15 C2_15 1.534(10) . ?
C1_15 C4_15 1.543(10) . ?
C1_15 C3_15 1.562(10) . ?
C2_15 F1_15 1.329(9) . ?
C2_15 F2_15 1.346(8) . ?
C2_15 F3_15 1.348(9) . ?
C3_15 F6_15 1.329(9) . ?
C3_15 F5_15 1.334(9) . ?
C3_15 F4_15 1.344(10) . ?
C4_15 F7_15 1.326(9) . ?
C4_15 F8_15 1.341(8) . ?
C4_15 F9_15 1.341(9) . ?
O1_14 C1_14 1.346(8) . ?
O1_14 Al2 1.725(5) . ?
C1_14 C2_14 1.553(9) . ?
C1_14 C3_14 1.560(9) . ?
C1_14 C4_14 1.565(10) . ?
C2_14 F1_14 1.324(8) . ?
C2_14 F3_14 1.330(8) . ?
C2_14 F2_14 1.348(8) . ?
C3_14 F4_14 1.310(9) . ?
C3_14 F6_14 1.329(9) . ?
C3_14 F5_14 1.351(9) . ?
C4_14 F9_14 1.312(9) . ?
C4_14 F8_14 1.336(9) . ?
C4_14 F7_14 1.344(9) . ?
O1_13 C1_13 1.386(8) . ?
O1_13 Al2 1.769(5) . ?
O1_13 Ba2 2.925(5) . ?
C1_13 C4_13 1.553(9) . ?
C1_13 C3_13 1.557(9) . ?
C1_13 C2_13 1.567(9) . ?
C2_13 F1_13 1.320(8) . ?
C2_13 F2_13 1.320(7) . ?
C2_13 F3_13 1.343(8) . ?
C3_13 F5_13 1.324(9) . ?
C3_13 F6_13 1.326(8) . ?
C3_13 F4_13 1.334(8) . ?
C4_13 F9_13 1.311(9) . ?
C4_13 F8_13 1.324(8) . ?
C4_13 F7_13 1.373(9) . ?
F7_13 Ba2 3.013(5) . ?
O1_12 C1_12 1.346(8) . ?
O1_12 Al4 1.709(5) . ?
C1_12 C3_12 1.548(9) . ?
C1_12 C2_12 1.549(9) . ?
C1_12 C4_12 1.571(9) . ?
C2_12 F3_12 1.324(9) . ?
C2_12 F2_12 1.333(8) . ?
C2_12 F1_12 1.360(10) . ?
C3_12 F4_12 1.320(8) . ?
C3_12 F6_12 1.344(8) . ?
C3_12 F5_12 1.355(8) . ?
C4_12 F7_12 1.321(8) . ?
C4_12 F9_12 1.339(8) . ?
C4_12 F8_12 1.342(8) . ?
O1_11 C1_11 1.360(8) . ?
O1_11 Al4 1.718(5) . ?
C1_11 C2_11 1.547(9) . ?
C1_11 C4_11 1.558(9) . ?
C1_11 C3_11 1.571(8) . ?
C2_11 F2_11 1.328(8) . ?
C2_11 F3_11 1.331(8) . ?
C2_11 F1_11 1.368(8) . ?
C3_11 F4_11 1.319(7) . ?
C3_11 F5_11 1.333(8) . ?
C3_11 F6_11 1.335(7) . ?
C4_11 F9_11 1.313(8) . ?
C4_11 F7_11 1.337(9) . ?
C4_11 F8_11 1.349(8) . ?
O1_10 C1_10 1.356(9) . ?
O1_10 Al4 1.702(5) . ?
C1_10 C2_10 1.539(10) . ?
C1_10 C4_10 1.543(10) . ?
C1_10 C3_10 1.569(10) . ?
C2_10 F2_10 1.338(8) . ?
C2_10 F3_10 1.341(10) . ?
C2_10 F1_10 1.342(10) . ?
C3_10 F6_10 1.302(9) . ?
C3_10 F5_10 1.329(11) . ?
C3_10 F4_10 1.344(11) . ?
C4_10 F9_10 1.333(9) . ?
C4_10 F7_10 1.335(8) . ?
C4_10 F8_10 1.349(8) . ?
O1_9 C1_9 1.360(8) . ?
O1_9 Al3 1.706(5) . ?
C1_9 C2_9 1.547(9) . ?
C1_9 C4_9 1.563(9) . ?
C1_9 C3_9 1.568(9) . ?
C2_9 F1_9 1.317(9) . ?
C2_9 F3_9 1.323(8) . ?
C2_9 F2_9 1.336(8) . ?
C3_9 F4_9 1.318(8) . ?
C3_9 F5_9 1.323(8) . ?
C3_9 F6_9 1.339(8) . ?
C4_9 F7_9 1.330(8) . ?
C4_9 F9_9 1.342(9) . ?
C4_9 F8_9 1.352(8) . ?
O1_8 C1_8 1.352(8) . ?
O1_8 Al3 1.703(6) . ?
C1_8 C3_8 1.542(10) . ?
C1_8 C2_8 1.551(10) . ?
C1_8 C4_8 1.563(9) . ?
C2_8 F3_8 1.334(8) . ?
C2_8 F2_8 1.344(8) . ?
C2_8 F1_8 1.353(8) . ?
C3_8 F4_8 1.337(9) . ?
C3_8 F5_8 1.338(9) . ?
C3_8 F6_8 1.340(9) . ?
C4_8 F9_8 1.330(9) . ?
C4_8 F8_8 1.334(8) . ?
C4_8 F7_8 1.352(9) . ?
O1_7 C1_7 1.359(8) . ?
O1_7 Al3 1.707(5) . ?
C1_7 C4_7 1.536(9) . ?
C1_7 C2_7 1.553(9) . ?
C1_7 C3_7 1.560(10) . ?
C2_7 F1_7 1.320(8) . ?
C2_7 F3_7 1.338(8) . ?
C2_7 F2_7 1.339(8) . ?
C3_7 F4_7 1.318(8) . ?
C3_7 F6_7 1.341(8) . ?
C3_7 F5_7 1.342(9) . ?
C4_7 F8_7 1.332(9) . ?
C4_7 F9_7 1.339(9) . ?
C4_7 F7_7 1.345(9) . ?
O1_6 C1_6 1.353(8) . ?
O1_6 Al5 1.700(5) . ?
C1_6 C4_6 1.531(9) . ?
C1_6 C2_6 1.560(9) . ?
C1_6 C3_6 1.563(9) . ?
C2_6 F3_6 1.330(9) . ?
C2_6 F2_6 1.330(9) . ?
C2_6 F1_6 1.336(9) . ?
C3_6 F6_6 1.335(8) . ?
C3_6 F4_6 1.340(9) . ?
C3_6 F5_6 1.349(8) . ?
C4_6 F8_6 1.336(8) . ?
C4_6 F9_6 1.358(9) . ?
C4_6 F7_6 1.362(9) . ?
O1_5 C1_5 1.371(8) . ?
O1_5 Al5 1.713(5) . ?
C1_5 C2_5 1.538(9) . ?
C1_5 C4_5 1.548(9) . ?
C1_5 C3_5 1.555(9) . ?
C2_5 F1_5 1.339(8) . ?
C2_5 F2_5 1.348(8) . ?
C2_5 F3_5 1.349(8) . ?
C3_5 F5_5 1.338(8) . ?
C3_5 F4_5 1.339(8) . ?
C3_5 F6_5 1.350(8) . ?
C4_5 F7_5 1.337(8) . ?
C4_5 F9_5 1.337(8) . ?
C4_5 F8_5 1.342(8) . ?
O1_4 C1_4 1.373(8) . ?
O1_4 Al5 1.701(5) . ?
C1_4 C2_4 1.520(9) . ?
C1_4 C4_4 1.561(10) . ?
C1_4 C3_4 1.566(10) . ?
C2_4 F2_4 1.340(8) . ?
C2_4 F3_4 1.349(9) . ?
C2_4 F1_4 1.379(9) . ?
C3_4 F4_4 1.328(9) . ?
C3_4 F6_4 1.355(8) . ?
C3_4 F5_4 1.366(10) . ?
C4_4 F7_4 1.342(10) . ?
C4_4 F9_4 1.351(10) . ?
C4_4 F8_4 1.362(9) . ?
O1_3 C1_3 1.365(8) . ?
O1_3 Al6 1.708(5) . ?
C1_3 C2_3 1.543(9) . ?
C1_3 C4_3 1.561(8) . ?
C1_3 C3_3 1.563(8) . ?
C2_3 F3_3 1.336(8) . ?
C2_3 F1_3 1.345(8) . ?
C2_3 F2_3 1.349(8) . ?
C3_3 F4_3 1.317(8) . ?
C3_3 F6_3 1.331(8) . ?
C3_3 F5_3 1.335(8) . ?
C4_3 F7_3 1.335(8) . ?
C4_3 F8_3 1.340(7) . ?
C4_3 F9_3 1.352(8) . ?
O1_2 C1_2 1.361(7) . ?
O1_2 Al6 1.700(5) . ?
C1_2 C4_2 1.552(9) . ?
C1_2 C2_2 1.554(9) . ?
C1_2 C3_2 1.565(9) . ?
C2_2 F3_2 1.319(8) . ?
C2_2 F2_2 1.334(8) . ?
C2_2 F1_2 1.358(9) . ?
C3_2 F5_2 1.309(9) . ?
C3_2 F4_2 1.340(8) . ?
C3_2 F6_2 1.354(8) . ?
C4_2 F9_2 1.319(8) . ?
C4_2 F8_2 1.344(8) . ?
C4_2 F7_2 1.347(8) . ?
O1_1 C1_1 1.360(8) . ?
O1_1 Al6 1.717(5) . ?
C1_1 C3_1 1.548(9) . ?
C1_1 C4_1 1.553(9) . ?
C1_1 C2_1 1.571(9) . ?
C2_1 F3_1 1.320(8) . ?
C2_1 F2_1 1.334(8) . ?
C2_1 F1_1 1.345(8) . ?
C3_1 F6_1 1.322(8) . ?
C3_1 F4_1 1.349(8) . ?
C3_1 F5_1 1.352(8) . ?
C4_1 F9_1 1.327(8) . ?
C4_1 F8_1 1.342(8) . ?
C4_1 F7_1 1.353(8) . ?
Ba1 F1 2.589(4) . ?
Ba1 C2 3.156(7) . ?
Ba1 C1 3.168(7) . ?
Ba1 C6 3.169(7) . ?
Ba1 C4 3.176(7) . ?
F4 Al5 1.772(5) . ?
F4 Al6 1.777(5) . ?
Ba2 F2 2.590(4) . ?
Ba2 C1_26 3.134(7) . ?
Ba2 C2_26 3.176(7) . ?
Ba2 C6_26 3.179(8) . ?
Ba2 C3_26 3.193(7) . ?
F3 Al4 1.760(5) . ?
F3 Al3 1.779(5) . ?
Al2 F2 1.709(4) . ?
Al1 F1 1.700(4) . ?
C1 C2 1.409(11) . ?
C1 C6 1.413(12) . ?
C1 C7 1.530(11) . ?
C2 C3 1.415(11) . ?
C2 C8 1.529(10) . ?
C3 C4 1.422(11) . ?
C3 C9 1.508(11) . ?
C4 C5 1.395(11) . ?
C4 C10 1.521(11) . ?
C5 C6 1.402(11) . ?
C5 C11 1.508(11) . ?
C6 C12 1.520(11) . ?
C1_26 C6_26 1.386(12) . ?
C1_26 C2_26 1.430(11) . ?
C1_26 C7_26 1.518(12) . ?
C2_26 C3_26 1.388(11) . ?
C2_26 C8_26 1.511(12) . ?
C3_26 C4_26 1.414(11) . ?
C3_26 C9_26 1.538(12) . ?
C4_26 C5_26 1.388(13) . ?
C4_26 C10_26 1.545(13) . ?
C5_26 C6_26 1.431(14) . ?
C5_26 C11_26 1.508(13) . ?
C6_26 C12_26 1.518(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6_25 C1_25 F1_25 123.1(7) . . ?
C6_25 C1_25 C2_25 120.4(8) . . ?
F1_25 C1_25 C2_25 116.5(7) . . ?
C1_25 C2_25 C3_25 121.7(7) . . ?
C1_25 C2_25 F2_25 117.0(7) . . ?
C3_25 C2_25 F2_25 121.2(7) . . ?
C4_25 C3_25 C2_25 116.6(8) . . ?
C3_25 C4_25 C5_25 121.6(8) . . ?
C6_25 C5_25 C4_25 120.8(8) . . ?
C1_25 C6_25 C5_25 118.9(8) . . ?
C1_25 F1_25 Ba2 124.1(4) . . ?
C2_25 F2_25 Ba2 128.1(4) . . ?
F1_24 C1_24 C2_24 120.2(8) . . ?
F1_24 C1_24 C6_24 119.3(8) . . ?
C2_24 C1_24 C6_24 120.5(8) . . ?
C1_24 C2_24 C3_24 122.7(8) . . ?
C1_24 C2_24 F2_24 118.3(8) . . ?
C3_24 C2_24 F2_24 119.0(7) . . ?
C4_24 C3_24 C2_24 117.6(9) . . ?
C3_24 C4_24 C5_24 120.9(10) . . ?
C6_24 C5_24 C4_24 120.3(9) . . ?
C1_24 C6_24 C5_24 118.0(9) . . ?
C2_24 F2_24 Ba2 143.9(4) . . ?
C2_23 C1_23 F1_23 118.1(7) . . ?
C2_23 C1_23 C6_23 122.3(7) . . ?
F1_23 C1_23 C6_23 119.6(7) . . ?
C1_23 C2_23 F2_23 117.6(6) . . ?
C1_23 C2_23 C3_23 121.2(7) . . ?
F2_23 C2_23 C3_23 121.1(7) . . ?
C4_23 C3_23 C2_23 117.9(8) . . ?
C3_23 C4_23 C5_23 121.6(8) . . ?
C4_23 C5_23 C6_23 120.8(8) . . ?
C5_23 C6_23 C1_23 116.1(8) . . ?
C1_23 F1_23 Ba2 121.3(4) . . ?
C2_23 F2_23 Ba2 126.0(4) . . ?
C2_21 C1_21 F1_21 118.1(7) . . ?
C2_21 C1_21 C6_21 121.3(8) . . ?
F1_21 C1_21 C6_21 120.6(7) . . ?
C1_21 C2_21 F2_21 117.1(7) . . ?
C1_21 C2_21 C3_21 122.5(7) . . ?
F2_21 C2_21 C3_21 120.4(7) . . ?
C2_21 C3_21 C4_21 117.4(7) . . ?
C5_21 C4_21 C3_21 120.1(7) . . ?
C4_21 C5_21 C6_21 121.8(8) . . ?
C1_21 C6_21 C5_21 116.8(8) . . ?
C1_21 F1_21 Ba1 122.6(4) . . ?
C2_21 F2_21 Ba1 126.1(4) . . ?
F1_20 C1_20 C2_20 119.4(7) . . ?
F1_20 C1_20 C6_20 120.3(7) . . ?
C2_20 C1_20 C6_20 120.3(8) . . ?
C3_20 C2_20 C1_20 122.4(8) . . ?
C3_20 C2_20 F2_20 120.2(7) . . ?
C1_20 C2_20 F2_20 117.4(7) . . ?
C2_20 C3_20 C4_20 119.3(8) . . ?
C5_20 C4_20 C3_20 117.6(9) . . ?
C4_20 C5_20 C6_20 122.4(8) . . ?
C1_20 C6_20 C5_20 118.0(8) . . ?
C2_20 F2_20 Ba1 138.1(4) . . ?
C2_19 C1_19 C6_19 120.9(8) . . ?
C2_19 C1_19 F1_19 116.9(7) . . ?
C6_19 C1_19 F1_19 122.1(7) . . ?
C3_19 C2_19 C1_19 122.3(8) . . ?
C3_19 C2_19 F2_19 120.4(8) . . ?
C1_19 C2_19 F2_19 117.3(7) . . ?
C2_19 C3_19 C4_19 117.3(8) . . ?
C3_19 C4_19 C5_19 120.6(8) . . ?
C6_19 C5_19 C4_19 120.2(8) . . ?
C5_19 C6_19 C1_19 118.6(9) . . ?
C1_19 F1_19 Ba1 123.7(4) . . ?
C2_19 F2_19 Ba1 127.8(5) . . ?
C1_18 O1_18 Al1 151.3(5) . . ?
O1_18 C1_18 C4_18 109.5(6) . . ?
O1_18 C1_18 C3_18 109.2(6) . . ?
C4_18 C1_18 C3_18 108.7(6) . . ?
O1_18 C1_18 C2_18 110.6(6) . . ?
C4_18 C1_18 C2_18 109.7(6) . . ?
C3_18 C1_18 C2_18 109.1(6) . . ?
F3_18 C2_18 F2_18 109.5(6) . . ?
F3_18 C2_18 F1_18 106.9(7) . . ?
F2_18 C2_18 F1_18 107.7(7) . . ?
F3_18 C2_18 C1_18 110.4(6) . . ?
F2_18 C2_18 C1_18 111.9(6) . . ?
F1_18 C2_18 C1_18 110.2(6) . . ?
F5_18 C3_18 F4_18 107.1(7) . . ?
F5_18 C3_18 F6_18 107.7(7) . . ?
F4_18 C3_18 F6_18 107.9(7) . . ?
F5_18 C3_18 C1_18 110.8(7) . . ?
F4_18 C3_18 C1_18 110.9(6) . . ?
F6_18 C3_18 C1_18 112.2(7) . . ?
F8_18 C4_18 F9_18 107.5(6) . . ?
F8_18 C4_18 F7_18 108.6(6) . . ?
F9_18 C4_18 F7_18 107.1(6) . . ?
F8_18 C4_18 C1_18 113.0(7) . . ?
F9_18 C4_18 C1_18 109.7(6) . . ?
F7_18 C4_18 C1_18 110.8(6) . . ?
C1_17 O1_17 Al1 146.4(5) . . ?
O1_17 C1_17 C2_17 110.1(6) . . ?
O1_17 C1_17 C3_17 108.4(6) . . ?
C2_17 C1_17 C3_17 109.7(6) . . ?
O1_17 C1_17 C4_17 110.7(6) . . ?
C2_17 C1_17 C4_17 109.0(6) . . ?
C3_17 C1_17 C4_17 109.0(6) . . ?
F1_17 C2_17 F2_17 106.2(6) . . ?
F1_17 C2_17 F3_17 107.5(6) . . ?
F2_17 C2_17 F3_17 107.5(6) . . ?
F1_17 C2_17 C1_17 110.2(6) . . ?
F2_17 C2_17 C1_17 113.9(6) . . ?
F3_17 C2_17 C1_17 111.1(6) . . ?
F6_17 C3_17 F5_17 107.5(7) . . ?
F6_17 C3_17 F4_17 108.1(6) . . ?
F5_17 C3_17 F4_17 107.0(7) . . ?
F6_17 C3_17 C1_17 112.5(7) . . ?
F5_17 C3_17 C1_17 110.6(6) . . ?
F4_17 C3_17 C1_17 110.9(6) . . ?
F9_17 C4_17 F8_17 108.1(7) . . ?
F9_17 C4_17 F7_17 107.5(7) . . ?
F8_17 C4_17 F7_17 106.8(7) . . ?
F9_17 C4_17 C1_17 111.6(6) . . ?
F8_17 C4_17 C1_17 112.4(7) . . ?
F7_17 C4_17 C1_17 110.3(6) . . ?
C1_16 O1_16 Al1 139.5(4) . . ?
C1_16 O1_16 Ba1 120.9(4) . . ?
Al1 O1_16 Ba1 97.62(19) . . ?
O1_16 C1_16 C2_16 112.0(5) . . ?
O1_16 C1_16 C4_16 106.3(5) . . ?
C2_16 C1_16 C4_16 109.8(6) . . ?
O1_16 C1_16 C3_16 110.6(6) . . ?
C2_16 C1_16 C3_16 108.5(5) . . ?
C4_16 C1_16 C3_16 109.6(6) . . ?
F3_16 C2_16 F2_16 108.3(5) . . ?
F3_16 C2_16 F1_16 107.3(6) . . ?
F2_16 C2_16 F1_16 106.6(6) . . ?
F3_16 C2_16 C1_16 110.1(5) . . ?
F2_16 C2_16 C1_16 112.7(5) . . ?
F1_16 C2_16 C1_16 111.5(6) . . ?
F5_16 C3_16 F4_16 107.8(6) . . ?
F5_16 C3_16 F6_16 109.7(6) . . ?
F4_16 C3_16 F6_16 106.9(6) . . ?
F5_16 C3_16 C1_16 111.3(6) . . ?
F4_16 C3_16 C1_16 109.5(5) . . ?
F6_16 C3_16 C1_16 111.4(6) . . ?
F8_16 C4_16 F9_16 108.8(6) . . ?
F8_16 C4_16 F7_16 107.7(6) . . ?
F9_16 C4_16 F7_16 106.4(6) . . ?
F8_16 C4_16 C1_16 114.9(6) . . ?
F9_16 C4_16 C1_16 111.0(6) . . ?
F7_16 C4_16 C1_16 107.8(6) . . ?
C4_16 F7_16 Ba1 110.7(4) . . ?
C1_15 O1_15 Al2 146.7(5) . . ?
O1_15 C1_15 C2_15 109.9(6) . . ?
O1_15 C1_15 C4_15 107.2(6) . . ?
C2_15 C1_15 C4_15 110.1(6) . . ?
O1_15 C1_15 C3_15 109.6(6) . . ?
C2_15 C1_15 C3_15 110.4(6) . . ?
C4_15 C1_15 C3_15 109.7(6) . . ?
F1_15 C2_15 F2_15 108.0(7) . . ?
F1_15 C2_15 F3_15 107.1(7) . . ?
F2_15 C2_15 F3_15 106.7(6) . . ?
F1_15 C2_15 C1_15 111.7(6) . . ?
F2_15 C2_15 C1_15 112.3(7) . . ?
F3_15 C2_15 C1_15 110.8(7) . . ?
F6_15 C3_15 F5_15 107.8(7) . . ?
F6_15 C3_15 F4_15 108.9(7) . . ?
F5_15 C3_15 F4_15 107.2(7) . . ?
F6_15 C3_15 C1_15 111.8(7) . . ?
F5_15 C3_15 C1_15 110.9(6) . . ?
F4_15 C3_15 C1_15 110.1(7) . . ?
F7_15 C4_15 F8_15 108.3(7) . . ?
F7_15 C4_15 F9_15 107.4(7) . . ?
F8_15 C4_15 F9_15 106.8(6) . . ?
F7_15 C4_15 C1_15 112.1(6) . . ?
F8_15 C4_15 C1_15 112.5(6) . . ?
F9_15 C4_15 C1_15 109.5(6) . . ?
C1_14 O1_14 Al2 149.7(5) . . ?
O1_14 C1_14 C2_14 110.1(5) . . ?
O1_14 C1_14 C3_14 109.3(6) . . ?
C2_14 C1_14 C3_14 109.8(6) . . ?
O1_14 C1_14 C4_14 109.6(6) . . ?
C2_14 C1_14 C4_14 109.4(6) . . ?
C3_14 C1_14 C4_14 108.6(6) . . ?
F1_14 C2_14 F3_14 106.7(6) . . ?
F1_14 C2_14 F2_14 107.5(6) . . ?
F3_14 C2_14 F2_14 107.8(6) . . ?
F1_14 C2_14 C1_14 110.7(6) . . ?
F3_14 C2_14 C1_14 110.7(6) . . ?
F2_14 C2_14 C1_14 113.1(6) . . ?
F4_14 C3_14 F6_14 108.7(7) . . ?
F4_14 C3_14 F5_14 108.0(7) . . ?
F6_14 C3_14 F5_14 106.6(7) . . ?
F4_14 C3_14 C1_14 110.7(6) . . ?
F6_14 C3_14 C1_14 112.9(7) . . ?
F5_14 C3_14 C1_14 109.7(6) . . ?
F9_14 C4_14 F8_14 109.0(7) . . ?
F9_14 C4_14 F7_14 106.5(7) . . ?
F8_14 C4_14 F7_14 108.1(6) . . ?
F9_14 C4_14 C1_14 110.7(6) . . ?
F8_14 C4_14 C1_14 112.0(6) . . ?
F7_14 C4_14 C1_14 110.4(7) . . ?
C1_13 O1_13 Al2 137.9(4) . . ?
C1_13 O1_13 Ba2 122.3(4) . . ?
Al2 O1_13 Ba2 98.5(2) . . ?
O1_13 C1_13 C4_13 105.8(5) . . ?
O1_13 C1_13 C3_13 109.8(6) . . ?
C4_13 C1_13 C3_13 110.9(6) . . ?
O1_13 C1_13 C2_13 111.7(5) . . ?
C4_13 C1_13 C2_13 108.8(6) . . ?
C3_13 C1_13 C2_13 109.8(5) . . ?
F1_13 C2_13 F2_13 108.8(6) . . ?
F1_13 C2_13 F3_13 107.6(6) . . ?
F2_13 C2_13 F3_13 108.5(6) . . ?
F1_13 C2_13 C1_13 111.9(6) . . ?
F2_13 C2_13 C1_13 111.8(5) . . ?
F3_13 C2_13 C1_13 108.1(5) . . ?
F5_13 C3_13 F6_13 107.7(6) . . ?
F5_13 C3_13 F4_13 108.4(6) . . ?
F6_13 C3_13 F4_13 108.6(6) . . ?
F5_13 C3_13 C1_13 111.0(6) . . ?
F6_13 C3_13 C1_13 111.8(6) . . ?
F4_13 C3_13 C1_13 109.3(6) . . ?
F9_13 C4_13 F8_13 109.5(6) . . ?
F9_13 C4_13 F7_13 105.9(6) . . ?
F8_13 C4_13 F7_13 108.1(6) . . ?
F9_13 C4_13 C1_13 112.0(6) . . ?
F8_13 C4_13 C1_13 113.4(6) . . ?
F7_13 C4_13 C1_13 107.6(6) . . ?
C4_13 F7_13 Ba2 110.2(4) . . ?
C1_12 O1_12 Al4 149.2(5) . . ?
O1_12 C1_12 C3_12 109.6(6) . . ?
O1_12 C1_12 C2_12 109.4(6) . . ?
C3_12 C1_12 C2_12 109.3(6) . . ?
O1_12 C1_12 C4_12 110.2(6) . . ?
C3_12 C1_12 C4_12 108.0(6) . . ?
C2_12 C1_12 C4_12 110.4(6) . . ?
F3_12 C2_12 F2_12 107.8(7) . . ?
F3_12 C2_12 F1_12 108.5(6) . . ?
F2_12 C2_12 F1_12 106.6(6) . . ?
F3_12 C2_12 C1_12 110.8(6) . . ?
F2_12 C2_12 C1_12 112.9(6) . . ?
F1_12 C2_12 C1_12 110.0(6) . . ?
F4_12 C3_12 F6_12 107.3(6) . . ?
F4_12 C3_12 F5_12 107.9(6) . . ?
F6_12 C3_12 F5_12 105.8(6) . . ?
F4_12 C3_12 C1_12 110.9(6) . . ?
F6_12 C3_12 C1_12 113.8(6) . . ?
F5_12 C3_12 C1_12 110.8(6) . . ?
F7_12 C4_12 F9_12 109.0(6) . . ?
F7_12 C4_12 F8_12 108.0(6) . . ?
F9_12 C4_12 F8_12 107.8(6) . . ?
F7_12 C4_12 C1_12 110.6(6) . . ?
F9_12 C4_12 C1_12 109.4(6) . . ?
F8_12 C4_12 C1_12 112.0(6) . . ?
C1_11 O1_11 Al4 143.5(4) . . ?
O1_11 C1_11 C2_11 110.6(5) . . ?
O1_11 C1_11 C4_11 110.1(5) . . ?
C2_11 C1_11 C4_11 110.3(5) . . ?
O1_11 C1_11 C3_11 107.3(5) . . ?
C2_11 C1_11 C3_11 108.6(5) . . ?
C4_11 C1_11 C3_11 109.8(5) . . ?
F2_11 C2_11 F3_11 108.5(6) . . ?
F2_11 C2_11 F1_11 107.3(5) . . ?
F3_11 C2_11 F1_11 106.7(6) . . ?
F2_11 C2_11 C1_11 113.2(6) . . ?
F3_11 C2_11 C1_11 111.9(5) . . ?
F1_11 C2_11 C1_11 109.0(6) . . ?
F4_11 C3_11 F5_11 108.7(5) . . ?
F4_11 C3_11 F6_11 107.1(5) . . ?
F5_11 C3_11 F6_11 108.0(6) . . ?
F4_11 C3_11 C1_11 110.7(5) . . ?
F5_11 C3_11 C1_11 109.8(5) . . ?
F6_11 C3_11 C1_11 112.4(5) . . ?
F9_11 C4_11 F7_11 109.3(6) . . ?
F9_11 C4_11 F8_11 107.5(6) . . ?
F7_11 C4_11 F8_11 107.4(6) . . ?
F9_11 C4_11 C1_11 110.8(6) . . ?
F7_11 C4_11 C1_11 110.2(6) . . ?
F8_11 C4_11 C1_11 111.5(6) . . ?
C1_10 O1_10 Al4 149.4(5) . . ?
O1_10 C1_10 C2_10 111.9(6) . . ?
O1_10 C1_10 C4_10 108.0(6) . . ?
C2_10 C1_10 C4_10 108.8(6) . . ?
O1_10 C1_10 C3_10 108.8(6) . . ?
C2_10 C1_10 C3_10 108.7(7) . . ?
C4_10 C1_10 C3_10 110.6(7) . . ?
F2_10 C2_10 F3_10 105.9(7) . . ?
F2_10 C2_10 F1_10 108.7(7) . . ?
F3_10 C2_10 F1_10 106.8(7) . . ?
F2_10 C2_10 C1_10 114.4(7) . . ?
F3_10 C2_10 C1_10 111.1(7) . . ?
F1_10 C2_10 C1_10 109.7(7) . . ?
F6_10 C3_10 F5_10 109.7(8) . . ?
F6_10 C3_10 F4_10 107.6(8) . . ?
F5_10 C3_10 F4_10 110.6(8) . . ?
F6_10 C3_10 C1_10 112.0(7) . . ?
F5_10 C3_10 C1_10 108.6(7) . . ?
F4_10 C3_10 C1_10 108.4(7) . . ?
F9_10 C4_10 F7_10 108.1(7) . . ?
F9_10 C4_10 F8_10 108.2(6) . . ?
F7_10 C4_10 F8_10 107.6(6) . . ?
F9_10 C4_10 C1_10 111.7(6) . . ?
F7_10 C4_10 C1_10 110.4(6) . . ?
F8_10 C4_10 C1_10 110.7(6) . . ?
C1_9 O1_9 Al3 151.7(5) . . ?
O1_9 C1_9 C2_9 109.0(5) . . ?
O1_9 C1_9 C4_9 109.2(6) . . ?
C2_9 C1_9 C4_9 109.8(6) . . ?
O1_9 C1_9 C3_9 109.8(5) . . ?
C2_9 C1_9 C3_9 110.4(6) . . ?
C4_9 C1_9 C3_9 108.7(5) . . ?
F1_9 C2_9 F3_9 107.5(6) . . ?
F1_9 C2_9 F2_9 107.8(6) . . ?
F3_9 C2_9 F2_9 107.3(6) . . ?
F1_9 C2_9 C1_9 111.1(6) . . ?
F3_9 C2_9 C1_9 111.0(6) . . ?
F2_9 C2_9 C1_9 111.9(6) . . ?
F4_9 C3_9 F5_9 107.0(6) . . ?
F4_9 C3_9 F6_9 107.7(6) . . ?
F5_9 C3_9 F6_9 106.8(6) . . ?
F4_9 C3_9 C1_9 110.6(6) . . ?
F5_9 C3_9 C1_9 111.8(6) . . ?
F6_9 C3_9 C1_9 112.6(6) . . ?
F7_9 C4_9 F9_9 108.4(6) . . ?
F7_9 C4_9 F8_9 107.6(6) . . ?
F9_9 C4_9 F8_9 108.0(6) . . ?
F7_9 C4_9 C1_9 110.4(6) . . ?
F9_9 C4_9 C1_9 111.0(6) . . ?
F8_9 C4_9 C1_9 111.4(6) . . ?
C1_8 O1_8 Al3 148.7(5) . . ?
O1_8 C1_8 C3_8 112.0(6) . . ?
O1_8 C1_8 C2_8 109.8(6) . . ?
C3_8 C1_8 C2_8 108.5(6) . . ?
O1_8 C1_8 C4_8 107.9(6) . . ?
C3_8 C1_8 C4_8 109.7(6) . . ?
C2_8 C1_8 C4_8 108.9(6) . . ?
F3_8 C2_8 F2_8 106.9(6) . . ?
F3_8 C2_8 F1_8 107.8(6) . . ?
F2_8 C2_8 F1_8 107.4(6) . . ?
F3_8 C2_8 C1_8 110.5(6) . . ?
F2_8 C2_8 C1_8 112.6(6) . . ?
F1_8 C2_8 C1_8 111.4(6) . . ?
F4_8 C3_8 F5_8 107.5(7) . . ?
F4_8 C3_8 F6_8 106.5(7) . . ?
F5_8 C3_8 F6_8 108.1(6) . . ?
F4_8 C3_8 C1_8 109.6(6) . . ?
F5_8 C3_8 C1_8 111.7(7) . . ?
F6_8 C3_8 C1_8 113.2(6) . . ?
F9_8 C4_8 F8_8 108.0(6) . . ?
F9_8 C4_8 F7_8 107.3(7) . . ?
F8_8 C4_8 F7_8 108.3(6) . . ?
F9_8 C4_8 C1_8 111.3(6) . . ?
F8_8 C4_8 C1_8 111.7(6) . . ?
F7_8 C4_8 C1_8 110.1(6) . . ?
C1_7 O1_7 Al3 154.1(5) . . ?
O1_7 C1_7 C4_7 111.9(6) . . ?
O1_7 C1_7 C2_7 107.9(6) . . ?
C4_7 C1_7 C2_7 108.4(6) . . ?
O1_7 C1_7 C3_7 109.4(6) . . ?
C4_7 C1_7 C3_7 110.4(6) . . ?
C2_7 C1_7 C3_7 108.7(6) . . ?
F1_7 C2_7 F3_7 107.1(6) . . ?
F1_7 C2_7 F2_7 107.9(6) . . ?
F3_7 C2_7 F2_7 107.0(6) . . ?
F1_7 C2_7 C1_7 111.9(6) . . ?
F3_7 C2_7 C1_7 110.5(6) . . ?
F2_7 C2_7 C1_7 112.2(6) . . ?
F4_7 C3_7 F6_7 107.0(6) . . ?
F4_7 C3_7 F5_7 109.1(6) . . ?
F6_7 C3_7 F5_7 107.0(6) . . ?
F4_7 C3_7 C1_7 110.2(6) . . ?
F6_7 C3_7 C1_7 111.9(6) . . ?
F5_7 C3_7 C1_7 111.3(6) . . ?
F8_7 C4_7 F9_7 109.2(7) . . ?
F8_7 C4_7 F7_7 107.6(7) . . ?
F9_7 C4_7 F7_7 108.1(6) . . ?
F8_7 C4_7 C1_7 112.5(6) . . ?
F9_7 C4_7 C1_7 109.5(6) . . ?
F7_7 C4_7 C1_7 109.9(6) . . ?
C1_6 O1_6 Al5 152.7(5) . . ?
O1_6 C1_6 C4_6 110.1(6) . . ?
O1_6 C1_6 C2_6 109.3(6) . . ?
C4_6 C1_6 C2_6 109.4(6) . . ?
O1_6 C1_6 C3_6 110.6(6) . . ?
C4_6 C1_6 C3_6 108.9(6) . . ?
C2_6 C1_6 C3_6 108.6(6) . . ?
F3_6 C2_6 F2_6 108.1(7) . . ?
F3_6 C2_6 F1_6 106.8(7) . . ?
F2_6 C2_6 F1_6 107.8(6) . . ?
F3_6 C2_6 C1_6 110.6(6) . . ?
F2_6 C2_6 C1_6 112.5(7) . . ?
F1_6 C2_6 C1_6 110.9(6) . . ?
F6_6 C3_6 F4_6 107.8(6) . . ?
F6_6 C3_6 F5_6 108.3(6) . . ?
F4_6 C3_6 F5_6 107.4(6) . . ?
F6_6 C3_6 C1_6 112.7(6) . . ?
F4_6 C3_6 C1_6 110.1(6) . . ?
F5_6 C3_6 C1_6 110.3(6) . . ?
F8_6 C4_6 F9_6 107.1(6) . . ?
F8_6 C4_6 F7_6 108.0(6) . . ?
F9_6 C4_6 F7_6 106.4(6) . . ?
F8_6 C4_6 C1_6 114.4(6) . . ?
F9_6 C4_6 C1_6 110.1(6) . . ?
F7_6 C4_6 C1_6 110.4(6) . . ?
C1_5 O1_5 Al5 145.6(5) . . ?
O1_5 C1_5 C2_5 111.0(5) . . ?
O1_5 C1_5 C4_5 110.9(5) . . ?
C2_5 C1_5 C4_5 108.9(5) . . ?
O1_5 C1_5 C3_5 106.4(5) . . ?
C2_5 C1_5 C3_5 109.3(6) . . ?
C4_5 C1_5 C3_5 110.3(5) . . ?
F1_5 C2_5 F2_5 106.9(6) . . ?
F1_5 C2_5 F3_5 106.9(6) . . ?
F2_5 C2_5 F3_5 106.9(6) . . ?
F1_5 C2_5 C1_5 110.8(6) . . ?
F2_5 C2_5 C1_5 113.4(6) . . ?
F3_5 C2_5 C1_5 111.6(6) . . ?
F5_5 C3_5 F4_5 108.7(6) . . ?
F5_5 C3_5 F6_5 107.2(6) . . ?
F4_5 C3_5 F6_5 106.5(5) . . ?
F5_5 C3_5 C1_5 110.6(6) . . ?
F4_5 C3_5 C1_5 111.8(6) . . ?
F6_5 C3_5 C1_5 111.8(6) . . ?
F7_5 C4_5 F9_5 108.2(6) . . ?
F7_5 C4_5 F8_5 107.7(6) . . ?
F9_5 C4_5 F8_5 107.6(6) . . ?
F7_5 C4_5 C1_5 111.0(6) . . ?
F9_5 C4_5 C1_5 110.0(5) . . ?
F8_5 C4_5 C1_5 112.2(6) . . ?
C1_4 O1_4 Al5 146.9(5) . . ?
O1_4 C1_4 C2_4 112.0(6) . . ?
O1_4 C1_4 C4_4 107.5(6) . . ?
C2_4 C1_4 C4_4 110.7(6) . . ?
O1_4 C1_4 C3_4 109.4(6) . . ?
C2_4 C1_4 C3_4 109.0(6) . . ?
C4_4 C1_4 C3_4 108.2(6) . . ?
F2_4 C2_4 F3_4 106.3(6) . . ?
F2_4 C2_4 F1_4 109.8(6) . . ?
F3_4 C2_4 F1_4 108.4(7) . . ?
F2_4 C2_4 C1_4 112.6(6) . . ?
F3_4 C2_4 C1_4 110.7(6) . . ?
F1_4 C2_4 C1_4 109.0(6) . . ?
F4_4 C3_4 F6_4 106.6(7) . . ?
F4_4 C3_4 F5_4 110.4(7) . . ?
F6_4 C3_4 F5_4 108.6(6) . . ?
F4_4 C3_4 C1_4 110.9(6) . . ?
F6_4 C3_4 C1_4 111.3(6) . . ?
F5_4 C3_4 C1_4 109.0(6) . . ?
F7_4 C4_4 F9_4 111.0(7) . . ?
F7_4 C4_4 F8_4 110.2(7) . . ?
F9_4 C4_4 F8_4 106.7(7) . . ?
F7_4 C4_4 C1_4 110.4(7) . . ?
F9_4 C4_4 C1_4 108.9(6) . . ?
F8_4 C4_4 C1_4 109.6(6) . . ?
C1_3 O1_3 Al6 146.2(4) . . ?
O1_3 C1_3 C2_3 110.1(5) . . ?
O1_3 C1_3 C4_3 110.5(5) . . ?
C2_3 C1_3 C4_3 109.5(5) . . ?
O1_3 C1_3 C3_3 108.1(5) . . ?
C2_3 C1_3 C3_3 110.9(5) . . ?
C4_3 C1_3 C3_3 107.9(5) . . ?
F3_3 C2_3 F1_3 108.5(6) . . ?
F3_3 C2_3 F2_3 109.1(6) . . ?
F1_3 C2_3 F2_3 107.5(6) . . ?
F3_3 C2_3 C1_3 110.3(6) . . ?
F1_3 C2_3 C1_3 110.0(5) . . ?
F2_3 C2_3 C1_3 111.4(6) . . ?
F4_3 C3_3 F6_3 108.9(6) . . ?
F4_3 C3_3 F5_3 109.1(6) . . ?
F6_3 C3_3 F5_3 106.9(6) . . ?
F4_3 C3_3 C1_3 111.3(5) . . ?
F6_3 C3_3 C1_3 110.6(6) . . ?
F5_3 C3_3 C1_3 109.9(5) . . ?
F7_3 C4_3 F8_3 108.1(5) . . ?
F7_3 C4_3 F9_3 107.3(5) . . ?
F8_3 C4_3 F9_3 107.9(5) . . ?
F7_3 C4_3 C1_3 110.7(5) . . ?
F8_3 C4_3 C1_3 112.5(5) . . ?
F9_3 C4_3 C1_3 110.2(5) . . ?
C1_2 O1_2 Al6 151.3(5) . . ?
O1_2 C1_2 C4_2 109.9(5) . . ?
O1_2 C1_2 C2_2 110.3(5) . . ?
C4_2 C1_2 C2_2 109.6(5) . . ?
O1_2 C1_2 C3_2 107.7(5) . . ?
C4_2 C1_2 C3_2 110.5(5) . . ?
C2_2 C1_2 C3_2 109.0(6) . . ?
F3_2 C2_2 F2_2 107.3(6) . . ?
F3_2 C2_2 F1_2 107.7(6) . . ?
F2_2 C2_2 F1_2 107.9(6) . . ?
F3_2 C2_2 C1_2 111.6(6) . . ?
F2_2 C2_2 C1_2 113.5(6) . . ?
F1_2 C2_2 C1_2 108.6(6) . . ?
F5_2 C3_2 F4_2 108.4(6) . . ?
F5_2 C3_2 F6_2 107.1(6) . . ?
F4_2 C3_2 F6_2 107.4(6) . . ?
F5_2 C3_2 C1_2 112.2(6) . . ?
F4_2 C3_2 C1_2 110.7(5) . . ?
F6_2 C3_2 C1_2 111.0(6) . . ?
F9_2 C4_2 F8_2 108.8(6) . . ?
F9_2 C4_2 F7_2 107.4(6) . . ?
F8_2 C4_2 F7_2 107.6(6) . . ?
F9_2 C4_2 C1_2 110.6(6) . . ?
F8_2 C4_2 C1_2 112.5(6) . . ?
F7_2 C4_2 C1_2 109.7(6) . . ?
C1_1 O1_1 Al6 142.4(4) . . ?
O1_1 C1_1 C3_1 111.4(6) . . ?
O1_1 C1_1 C4_1 112.1(5) . . ?
C3_1 C1_1 C4_1 107.9(5) . . ?
O1_1 C1_1 C2_1 107.0(5) . . ?
C3_1 C1_1 C2_1 109.4(6) . . ?
C4_1 C1_1 C2_1 109.0(5) . . ?
F3_1 C2_1 F2_1 109.9(6) . . ?
F3_1 C2_1 F1_1 107.6(6) . . ?
F2_1 C2_1 F1_1 107.6(6) . . ?
F3_1 C2_1 C1_1 110.4(6) . . ?
F2_1 C2_1 C1_1 111.2(6) . . ?
F1_1 C2_1 C1_1 110.1(6) . . ?
F6_1 C3_1 F4_1 108.1(6) . . ?
F6_1 C3_1 F5_1 107.5(6) . . ?
F4_1 C3_1 F5_1 105.4(6) . . ?
F6_1 C3_1 C1_1 115.0(6) . . ?
F4_1 C3_1 C1_1 109.6(5) . . ?
F5_1 C3_1 C1_1 110.7(6) . . ?
F9_1 C4_1 F8_1 108.6(6) . . ?
F9_1 C4_1 F7_1 106.8(6) . . ?
F8_1 C4_1 F7_1 107.0(5) . . ?
F9_1 C4_1 C1_1 110.6(5) . . ?
F8_1 C4_1 C1_1 113.3(5) . . ?
F7_1 C4_1 C1_1 110.2(6) . . ?
F1 Ba1 F2_21 121.41(13) . . ?
F1 Ba1 F2_19 67.76(13) . . ?
F2_21 Ba1 F2_19 159.23(14) . . ?
F1 Ba1 F1_21 68.19(13) . . ?
F2_21 Ba1 F1_21 55.02(13) . . ?
F2_19 Ba1 F1_21 135.51(13) . . ?
F1 Ba1 F2_20 169.78(13) . . ?
F2_21 Ba1 F2_20 58.59(13) . . ?
F2_19 Ba1 F2_20 108.80(14) . . ?
F1_21 Ba1 F2_20 113.48(13) . . ?
F1 Ba1 F1_19 121.11(13) . . ?
F2_21 Ba1 F1_19 111.38(13) . . ?
F2_19 Ba1 F1_19 54.03(13) . . ?
F1_21 Ba1 F1_19 163.48(13) . . ?
F2_20 Ba1 F1_19 54.77(13) . . ?
F1 Ba1 O1_16 53.61(12) . . ?
F2_21 Ba1 O1_16 96.00(14) . . ?
F2_19 Ba1 O1_16 74.24(14) . . ?
F1_21 Ba1 O1_16 75.15(14) . . ?
F2_20 Ba1 O1_16 116.45(13) . . ?
F1_19 Ba1 O1_16 99.03(14) . . ?
F1 Ba1 F7_16 109.13(12) . . ?
F2_21 Ba1 F7_16 64.03(15) . . ?
F2_19 Ba1 F7_16 95.72(15) . . ?
F1_21 Ba1 F7_16 92.79(15) . . ?
F2_20 Ba1 F7_16 61.09(13) . . ?
F1_19 Ba1 F7_16 71.52(15) . . ?
O1_16 Ba1 F7_16 55.55(12) . . ?
F1 Ba1 C2 105.78(17) . . ?
F2_21 Ba1 C2 112.35(17) . . ?
F2_19 Ba1 C2 79.64(17) . . ?
F1_21 Ba1 C2 118.49(16) . . ?
F2_20 Ba1 C2 82.53(17) . . ?
F1_19 Ba1 C2 73.86(17) . . ?
O1_16 Ba1 C2 151.51(16) . . ?
F7_16 Ba1 C2 139.87(17) . . ?
F1 Ba1 C1 80.13(17) . . ?
F2_21 Ba1 C1 126.86(17) . . ?
F2_19 Ba1 C1 71.16(17) . . ?
F1_21 Ba1 C1 106.91(17) . . ?
F2_20 Ba1 C1 108.26(18) . . ?
F1_19 Ba1 C1 88.75(18) . . ?
O1_16 Ba1 C1 130.03(16) . . ?
F7_16 Ba1 C1 160.26(19) . . ?
C2 Ba1 C1 25.7(2) . . ?
F1 Ba1 C6 68.12(16) . . ?
F2_21 Ba1 C6 112.37(19) . . ?
F2_19 Ba1 C6 88.20(19) . . ?
F1_21 Ba1 C6 81.20(18) . . ?
F2_20 Ba1 C6 121.92(17) . . ?
F1_19 Ba1 C6 114.52(18) . . ?
O1_16 Ba1 C6 121.62(16) . . ?
F7_16 Ba1 C6 173.96(19) . . ?
C2 Ba1 C6 45.39(19) . . ?
C1 Ba1 C6 25.8(2) . . ?
F1 Ba1 C4 107.68(18) . . ?
F2_21 Ba1 C4 74.22(18) . . ?
F2_19 Ba1 C4 122.84(18) . . ?
F1_21 Ba1 C4 76.87(17) . . ?
F2_20 Ba1 C4 82.36(18) . . ?
F1_19 Ba1 C4 110.13(17) . . ?
O1_16 Ba1 C4 150.84(18) . . ?
F7_16 Ba1 C4 134.41(18) . . ?
C2 Ba1 C4 45.41(19) . . ?
C1 Ba1 C4 52.6(2) . . ?
C6 Ba1 C4 44.9(2) . . ?
Al5 F4 Al6 178.0(3) . . ?
F2 Ba2 F2_23 121.33(14) . . ?
F2 Ba2 F2_25 67.99(14) . . ?
F2_23 Ba2 F2_25 162.37(14) . . ?
F2 Ba2 F2_24 170.49(14) . . ?
F2_23 Ba2 F2_24 58.16(13) . . ?
F2_25 Ba2 F2_24 109.93(13) . . ?
F2 Ba2 F1_23 67.31(13) . . ?
F2_23 Ba2 F1_23 55.28(13) . . ?
F2_25 Ba2 F1_23 135.08(13) . . ?
F2_24 Ba2 F1_23 113.40(13) . . ?
F2 Ba2 O1_13 54.03(12) . . ?
F2_23 Ba2 O1_13 96.37(14) . . ?
F2_25 Ba2 O1_13 76.94(15) . . ?
F2_24 Ba2 O1_13 116.60(14) . . ?
F1_23 Ba2 O1_13 73.74(14) . . ?
F2 Ba2 F1_25 121.24(13) . . ?
F2_23 Ba2 F1_25 112.06(13) . . ?
F2_25 Ba2 F1_25 54.31(13) . . ?
F2_24 Ba2 F1_25 55.65(13) . . ?
F1_23 Ba2 F1_25 163.63(13) . . ?
O1_13 Ba2 F1_25 99.52(14) . . ?
F2 Ba2 F7_13 109.50(12) . . ?
F2_23 Ba2 F7_13 66.70(16) . . ?
F2_25 Ba2 F7_13 96.49(17) . . ?
F2_24 Ba2 F7_13 61.14(14) . . ?
F1_23 Ba2 F7_13 94.12(16) . . ?
O1_13 Ba2 F7_13 55.47(12) . . ?
F1_25 Ba2 F7_13 70.13(16) . . ?
F2 Ba2 C1_26 78.75(17) . . ?
F2_23 Ba2 C1_26 124.81(18) . . ?
F2_25 Ba2 C1_26 69.92(19) . . ?
F2_24 Ba2 C1_26 109.60(18) . . ?
F1_23 Ba2 C1_26 105.14(19) . . ?
O1_13 Ba2 C1_26 129.90(17) . . ?
F1_25 Ba2 C1_26 90.67(19) . . ?
F7_13 Ba2 C1_26 160.7(2) . . ?
F2 Ba2 C2_26 104.43(17) . . ?
F2_23 Ba2 C2_26 113.17(18) . . ?
F2_25 Ba2 C2_26 75.58(18) . . ?
F2_24 Ba2 C2_26 83.58(18) . . ?
F1_23 Ba2 C2_26 120.09(17) . . ?
O1_13 Ba2 C2_26 150.29(17) . . ?
F1_25 Ba2 C2_26 73.08(18) . . ?
F7_13 Ba2 C2_26 139.10(18) . . ?
C1_26 Ba2 C2_26 26.2(2) . . ?
F2 Ba2 C6_26 70.17(18) . . ?
F2_23 Ba2 C6_26 107.8(2) . . ?
F2_25 Ba2 C6_26 89.3(2) . . ?
F2_24 Ba2 C6_26 119.32(19) . . ?
F1_23 Ba2 C6_26 79.87(19) . . ?
O1_13 Ba2 C6_26 123.80(18) . . ?
F1_25 Ba2 C6_26 115.69(19) . . ?
F7_13 Ba2 C6_26 173.6(2) . . ?
C1_26 Ba2 C6_26 25.4(2) . . ?
C2_26 Ba2 C6_26 45.2(2) . . ?
F2 Ba2 C3_26 121.59(17) . . ?
F2_23 Ba2 C3_26 88.01(18) . . ?
F2_25 Ba2 C3_26 99.49(18) . . ?
F2_24 Ba2 C3_26 67.69(18) . . ?
F1_23 Ba2 C3_26 107.19(17) . . ?
O1_13 Ba2 C3_26 175.07(18) . . ?
F1_25 Ba2 C3_26 80.83(17) . . ?
F7_13 Ba2 C3_26 128.82(18) . . ?
C1_26 Ba2 C3_26 45.2(2) . . ?
C2_26 Ba2 C3_26 25.2(2) . . ?
C6_26 Ba2 C3_26 52.3(2) . . ?
Al4 F3 Al3 171.9(3) . . ?
O1_8 Al3 O1_9 110.9(3) . . ?
O1_8 Al3 O1_7 114.3(3) . . ?
O1_9 Al3 O1_7 117.9(3) . . ?
O1_8 Al3 F3 103.9(3) . . ?
O1_9 Al3 F3 107.6(3) . . ?
O1_7 Al3 F3 100.4(3) . . ?
O1_6 Al5 O1_4 111.7(3) . . ?
O1_6 Al5 O1_5 118.8(3) . . ?
O1_4 Al5 O1_5 111.8(3) . . ?
O1_6 Al5 F4 106.7(3) . . ?
O1_4 Al5 F4 105.3(3) . . ?
O1_5 Al5 F4 100.9(3) . . ?
O1_15 Al2 F2 112.0(3) . . ?
O1_15 Al2 O1_14 112.6(3) . . ?
F2 Al2 O1_14 113.0(3) . . ?
O1_15 Al2 O1_13 108.7(3) . . ?
F2 Al2 O1_13 93.0(2) . . ?
O1_14 Al2 O1_13 116.0(3) . . ?
O1_15 Al2 Ba2 115.6(2) . . ?
F2 Al2 Ba2 40.63(14) . . ?
O1_14 Al2 Ba2 131.3(2) . . ?
O1_13 Al2 Ba2 52.71(17) . . ?
F1 Al1 O1_18 112.9(3) . . ?
F1 Al1 O1_17 112.6(2) . . ?
O1_18 Al1 O1_17 111.7(3) . . ?
F1 Al1 O1_16 93.3(2) . . ?
O1_18 Al1 O1_16 116.8(3) . . ?
O1_17 Al1 O1_16 108.3(3) . . ?
F1 Al1 Ba1 40.31(14) . . ?
O1_18 Al1 Ba1 133.1(2) . . ?
O1_17 Al1 Ba1 114.60(19) . . ?
O1_16 Al1 Ba1 53.60(16) . . ?
Al1 F1 Ba1 114.6(2) . . ?
O1_10 Al4 O1_12 112.7(3) . . ?
O1_10 Al4 O1_11 111.2(3) . . ?
O1_12 Al4 O1_11 116.5(3) . . ?
O1_10 Al4 F3 106.5(3) . . ?
O1_12 Al4 F3 108.1(3) . . ?
O1_11 Al4 F3 100.6(2) . . ?
O1_2 Al6 O1_3 111.8(3) . . ?
O1_2 Al6 O1_1 118.1(3) . . ?
O1_3 Al6 O1_1 109.9(3) . . ?
O1_2 Al6 F4 106.9(2) . . ?
O1_3 Al6 F4 108.2(3) . . ?
O1_1 Al6 F4 100.9(2) . . ?
Al2 F2 Ba2 113.91(19) . . ?
C2 C1 C6 119.7(7) . . ?
C2 C1 C7 121.9(7) . . ?
C6 C1 C7 118.4(7) . . ?
C2 C1 Ba1 76.7(4) . . ?
C6 C1 Ba1 77.2(4) . . ?
C7 C1 Ba1 117.7(5) . . ?
C1 C2 C3 120.2(7) . . ?
C1 C2 C8 120.7(7) . . ?
C3 C2 C8 119.0(7) . . ?
C1 C2 Ba1 77.6(4) . . ?
C3 C2 Ba1 78.5(4) . . ?
C8 C2 Ba1 117.7(5) . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 C9 120.3(7) . . ?
C4 C3 C9 120.7(7) . . ?
C2 C3 Ba1 75.8(4) . . ?
C4 C3 Ba1 76.5(4) . . ?
C9 C3 Ba1 120.3(5) . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 C10 120.9(7) . . ?
C3 C4 C10 118.2(7) . . ?
C5 C4 Ba1 78.9(4) . . ?
C3 C4 Ba1 77.7(4) . . ?
C10 C4 Ba1 118.6(5) . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 C11 121.8(7) . . ?
C6 C5 C11 118.2(7) . . ?
C4 C5 Ba1 75.9(4) . . ?
C6 C5 Ba1 75.5(4) . . ?
C11 C5 Ba1 121.1(5) . . ?
C5 C6 C1 120.3(7) . . ?
C5 C6 C12 119.9(8) . . ?
C1 C6 C12 119.5(8) . . ?
C5 C6 Ba1 79.1(4) . . ?
C1 C6 Ba1 77.1(4) . . ?
C12 C6 Ba1 119.1(5) . . ?
C6_26 C1_26 C2_26 120.2(8) . . ?
C6_26 C1_26 C7_26 119.5(8) . . ?
C2_26 C1_26 C7_26 120.2(8) . . ?
C6_26 C1_26 Ba2 79.1(5) . . ?
C2_26 C1_26 Ba2 78.6(4) . . ?
C7_26 C1_26 Ba2 116.7(5) . . ?
C3_26 C2_26 C1_26 119.3(7) . . ?
C3_26 C2_26 C8_26 119.4(7) . . ?
C1_26 C2_26 C8_26 121.3(7) . . ?
C3_26 C2_26 Ba2 78.1(4) . . ?
C1_26 C2_26 Ba2 75.3(4) . . ?
C8_26 C2_26 Ba2 118.3(5) . . ?
C2_26 C3_26 C4_26 120.3(8) . . ?
C2_26 C3_26 C9_26 117.9(8) . . ?
C4_26 C3_26 C9_26 121.7(8) . . ?
C2_26 C3_26 Ba2 76.8(4) . . ?
C4_26 C3_26 Ba2 77.7(5) . . ?
C9_26 C3_26 Ba2 118.6(5) . . ?
C5_26 C4_26 C3_26 121.0(8) . . ?
C5_26 C4_26 C10_26 119.1(8) . . ?
C3_26 C4_26 C10_26 119.8(9) . . ?
C5_26 C4_26 Ba2 77.6(5) . . ?
C3_26 C4_26 Ba2 76.7(4) . . ?
C10_26 C4_26 Ba2 120.5(5) . . ?
C4_26 C5_26 C6_26 118.9(7) . . ?
C4_26 C5_26 C11_26 121.9(11) . . ?
C6_26 C5_26 C11_26 119.0(10) . . ?
C4_26 C5_26 Ba2 77.4(5) . . ?
C6_26 C5_26 Ba2 76.0(5) . . ?
C11_26 C5_26 Ba2 121.8(6) . . ?
C1_26 C6_26 C5_26 120.3(8) . . ?
C1_26 C6_26 C12_26 120.3(10) . . ?
C5_26 C6_26 C12_26 119.4(9) . . ?
C1_26 C6_26 Ba2 75.5(5) . . ?
C5_26 C6_26 Ba2 78.1(5) . . ?
C12_26 C6_26 Ba2 118.2(5) . . ?

_shelx_res_file                  
;
TITL IKmjs227_0m_a.res in Pc
    IKmjs227_0m_a.res
    created by SHELXL-2018/3 at 10:26:56 on 22-Jul-2019
REM Old TITL Integration of IKmjs227
REM SHELXT solution in Pc: R1 0.181, Rweak 0.081, Alpha 0.032
REM <I/s>   1.240 for  546 systematic absences,  Orientation a'=c, b'=-b, c'=a
REM Flack x =  0.496 ( 0.003 ) from  8259 Parsons' quotients
REM Formula found by SHELXT:  C162 Al20 Ba2 F109 O50
CELL  0.71073  28.1727  16.4313  20.4527   90.000   90.107   90.000
ZERR    4.000   0.0034   0.0017   0.0023    0.000    0.004    0.000
LATT -1
SYMM X, -Y, 1/2+Z
SFAC  C  H  AL  BA  F  O
UNIT 264 120 12 4 356 36
TEMP -173.080
L.S. 10
BOND
LIST 4
ACTA
FMAP 2
PLAN 40
Twin 1 0 0 0 -1 0 0 0 -1 -4
RTAB D2CG BA2 C1_26 C2_26 C3_26 C4_26 C5_26 C6_26
RTAB D2CG BA1 C1 C2 C3 C4 C5 C6

REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
REM Restraints for Fragment 12-difluorobenz, 1,2-Difluorobenzene, C6H4F2
REM from: Gaussian 03 B3LYP/6-31+G(d,p) Opt. Please cite
REM https://doi.org/10.1107/S1600576718004508
REM SADI_FBEN 0.02 C1 F1 C2 F2
REM SADI_FBEN 0.02 C1 C6 C5 C6 C1 C2 C4 C5 C3 C4 C2 C3
REM SADI_FBEN 0.04 C1 F2 C3 F2 C2 F1 C6 F1
REM SADI_FBEN 0.04 C4 C6 C3 C5 C2 C4 C1 C3 C2 C6 C1 C5
REM FLAT_FBEN C1 > F2
REM SIMU_FBEN C1 > F2
REM RIGU_FBEN C1 > F2
REM SAME_FBEN C1 > F2

WGHT    0.045000    5.858000
BASF   0.15923   0.33581   0.17333
FVAR       0.15672   0.71350
RESI 25 FBEN
C1    1    0.240259    0.305372    0.608855    11.00000    0.03185    0.02574 =
         0.02810   -0.00020    0.00301   -0.00518
C2    1    0.233351    0.242609    0.564950    11.00000    0.01915    0.03657 =
         0.02519   -0.00107    0.00109    0.00327
C3    1    0.188442    0.218445    0.545860    11.00000    0.03730    0.04220 =
         0.03387   -0.00306   -0.00074   -0.00718
AFIX  43
H3    2    0.183707    0.174988    0.515913    11.00000   -1.20000
AFIX   0
C4    1    0.151056    0.260403    0.572353    11.00000    0.01972    0.05230 =
         0.05219    0.01705    0.00522   -0.00202
AFIX  43
H4    2    0.119621    0.246465    0.559737    11.00000   -1.20000
AFIX   0
C5    1    0.157968    0.322231    0.616785    11.00000    0.02996    0.03834 =
         0.04789    0.00242    0.00775   -0.00059
AFIX  43
H5    2    0.131310    0.349301    0.635049    11.00000   -1.20000
AFIX   0
C6    1    0.202649    0.345085    0.634898    11.00000    0.03587    0.02912 =
         0.03809    0.00169    0.01109    0.00796
AFIX  43
H6    2    0.207303    0.388119    0.665259    11.00000   -1.20000
AFIX   0
F1    5    0.286628    0.323317    0.624742    11.00000    0.02926    0.03671 =
         0.03641   -0.01136   -0.00102   -0.00116
F2    5    0.273518    0.204642    0.540779    11.00000    0.02213    0.05010 =
         0.04252   -0.01783   -0.00239    0.00445
RESI 0

RESI 24 FBEN
Part 1 11
C1    1    0.430057    0.462164    0.703718    11.00000    0.03206    0.03892 =
         0.03209   -0.00437   -0.00254   -0.00105
C2    1    0.387683    0.446685    0.674141    11.00000    0.03724    0.03425 =
         0.02511   -0.00563    0.00234   -0.00542
C3    1    0.357064    0.507665    0.654471    11.00000    0.04505    0.04565 =
         0.02112   -0.01769   -0.00857    0.00842
AFIX  43
H3    2    0.326864    0.495372    0.636241    11.00000   -1.20000
AFIX   0
C4    1    0.371775    0.586115    0.662179    11.00000    0.07791    0.04631 =
         0.03302    0.00214   -0.00453    0.01602
AFIX  43
H4    2    0.352447    0.629309    0.646492    11.00000   -1.20000
AFIX   0
C5    1    0.415316    0.603997    0.693141    11.00000    0.08522    0.04156 =
         0.03063   -0.00745    0.00823   -0.00970
AFIX  43
H5    2    0.424390    0.659034    0.699962    11.00000   -1.20000
AFIX   0
C6    1    0.444977    0.541505    0.713696    11.00000    0.03564    0.05300 =
         0.04125   -0.01052    0.00656   -0.00851
AFIX  43
H6    2    0.474608    0.552838    0.733988    11.00000   -1.20000
AFIX   0
F1    5    0.458122    0.400315    0.723022    11.00000    0.06197    0.08688 =
         0.08613   -0.03076   -0.02517    0.02465
F2    5    0.374606    0.366169    0.664444    11.00000    0.03582    0.03267 =
         0.03570   -0.01140   -0.00005   -0.00222
Part 0
RESI 0

RESI 23 FBEN
C1    1    0.501005    0.238409    0.530620    11.00000    0.01688    0.02556 =
         0.03596    0.00640   -0.00286   -0.00621
C2    1    0.497994    0.299304    0.574492    11.00000    0.01746    0.01880 =
         0.03948    0.00765    0.00209    0.00236
C3    1    0.538104    0.335630    0.599585    11.00000    0.03344    0.03103 =
         0.03446   -0.00085    0.00189   -0.00176
AFIX  43
H3    2    0.535888    0.379000    0.630143    11.00000   -1.20000
AFIX   0
C4    1    0.581298    0.307297    0.579122    11.00000    0.01577    0.03436 =
         0.05932    0.00560   -0.00228   -0.00491
AFIX  43
H4    2    0.609406    0.330320    0.596979    11.00000   -1.20000
AFIX   0
C5    1    0.585009    0.246002    0.533107    11.00000    0.02789    0.02843 =
         0.03982    0.00075    0.00106    0.00568
AFIX  43
H5    2    0.615504    0.228714    0.519038    11.00000   -1.20000
AFIX   0
C6    1    0.544807    0.209451    0.507238    11.00000    0.02885    0.02856 =
         0.04225    0.00103    0.00527    0.00210
AFIX  43
H6    2    0.546713    0.167297    0.475561    11.00000   -1.20000
AFIX   0
F1    5    0.459067    0.203482    0.508360    11.00000    0.02531    0.03239 =
         0.03389   -0.00212   -0.00116   -0.00215
F2    5    0.453617    0.322382    0.594586    11.00000    0.02141    0.03106 =
         0.04691   -0.00902    0.00257   -0.00147
RESI 0

RESI 21 FBEN
C1    1    0.999082    0.264589    0.374371    11.00000    0.02515    0.02152 =
         0.03320    0.00233    0.00244   -0.00296
C2    1    0.995333    0.204607    0.329124    11.00000    0.02311    0.02448 =
         0.03484   -0.00002    0.00124   -0.00395
C3    1    1.034472    0.165681    0.303226    11.00000    0.02981    0.02466 =
         0.03418   -0.00154    0.00347    0.00721
AFIX  43
H3    2    1.031148    0.123797    0.271527    11.00000   -1.20000
AFIX   0
C4    1    1.079399    0.190444    0.325591    11.00000    0.02285    0.02935 =
         0.04036    0.00065    0.00276    0.00248
AFIX  43
H4    2    1.107139    0.164001    0.309975    11.00000   -1.20000
AFIX   0
C5    1    1.083287    0.253088    0.370183    11.00000    0.01902    0.03947 =
         0.05224    0.00644   -0.00523   -0.00419
AFIX  43
H5    2    1.113965    0.270806    0.383269    11.00000   -1.20000
AFIX   0
C6    1    1.043287    0.291287    0.396697    11.00000    0.02483    0.03194 =
         0.03460    0.00352   -0.00110   -0.00679
AFIX  43
H6    2    1.046085    0.333338    0.428348    11.00000   -1.20000
AFIX   0
F1    5    0.958286    0.298552    0.397610    11.00000    0.02200    0.02627 =
         0.03534   -0.00341    0.00049    0.00076
F2    5    0.950305    0.182454    0.310241    11.00000    0.01985    0.03738 =
         0.03610   -0.01196   -0.00158    0.00071
RESI 0

RESI 20 FBEN
C1    1    0.928115    0.050502    0.204406    11.00000    0.03183    0.03892 =
         0.02282   -0.00162    0.00086   -0.00568
C2    1    0.884324    0.061422    0.232053    11.00000    0.02968    0.03049 =
         0.02538   -0.00567   -0.00032    0.00417
C3    1    0.857470   -0.002047    0.253867    11.00000    0.03976    0.04844 =
         0.02846   -0.00846    0.00682   -0.01119
AFIX  43
H3    2    0.827461    0.007583    0.273513    11.00000   -1.20000
AFIX   0
C4    1    0.874831   -0.082494    0.246899    11.00000    0.06320    0.03466 =
         0.02259   -0.00400    0.00281   -0.00360
AFIX  43
H4    2    0.856588   -0.128014    0.260589    11.00000   -1.20000
AFIX   0
C5    1    0.919566   -0.092451    0.219281    11.00000    0.06537    0.03742 =
         0.02147   -0.00794   -0.00877    0.01414
AFIX  43
H5    2    0.932223   -0.145836    0.215561    11.00000   -1.20000
AFIX   0
C6    1    0.946515   -0.026951    0.196855    11.00000    0.04020    0.05109 =
         0.02185   -0.00707   -0.00341    0.01728
AFIX  43
H6    2    0.976583   -0.035300    0.177007    11.00000   -1.20000
AFIX   0
F1    5    0.952393    0.115565    0.182844    11.00000    0.05497    0.05387 =
         0.04852   -0.00780    0.01422   -0.00866
F2    5    0.868690    0.139954    0.239868    11.00000    0.03698    0.03599 =
         0.03359   -0.01538    0.00208    0.00181
RESI 0

RESI 19 FBEN
C1    1    0.736800    0.195786    0.307381    11.00000    0.02723    0.02842 =
         0.02680    0.00133    0.00200    0.00656
C2    1    0.730760    0.251651    0.355801    11.00000    0.01991    0.02273 =
         0.04164    0.00926   -0.00920   -0.00100
C3    1    0.687045    0.273859    0.377668    11.00000    0.03059    0.02554 =
         0.03252    0.00370    0.01026    0.00912
AFIX  43
H3    2    0.683389    0.313249    0.411284    11.00000   -1.20000
AFIX   0
C4    1    0.648076    0.236722    0.348942    11.00000    0.01735    0.04634 =
         0.04471    0.01526    0.00215    0.00102
AFIX  43
H4    2    0.617014    0.250196    0.363340    11.00000   -1.20000
AFIX   0
C5    1    0.654066    0.179543    0.298910    11.00000    0.02800    0.03202 =
         0.05485    0.01602   -0.01358   -0.01042
AFIX  43
H5    2    0.627092    0.154999    0.279138    11.00000   -1.20000
AFIX   0
C6    1    0.698631    0.158926    0.278425    11.00000    0.04506    0.02901 =
         0.04112    0.00714   -0.01055   -0.00204
AFIX  43
H6    2    0.703007    0.119805    0.244771    11.00000   -1.20000
AFIX   0
F1    5    0.782879    0.179280    0.288637    11.00000    0.02870    0.04745 =
         0.03352   -0.01035    0.00000    0.00706
F2    5    0.771159    0.286256    0.382305    11.00000    0.02587    0.03554 =
         0.03752   -0.00644    0.00326   -0.00291
RESI 0

RESI 18 CCF3
O1    6    0.820275    0.320689    0.572109    11.00000    0.02564    0.02946 =
         0.02063    0.00112    0.00390    0.00338
C1    1    0.776455    0.348460    0.585480    11.00000    0.02475    0.03309 =
         0.02282   -0.00644    0.00688    0.00505
C2    1    0.765456    0.426455    0.544623    11.00000    0.04216    0.03211 =
         0.03979   -0.01307    0.00712    0.01030
F1    5    0.755718    0.406150    0.481927    11.00000    0.04860    0.04375 =
         0.03553    0.00653   -0.00070    0.01593
F2    5    0.728180    0.466863    0.567927    11.00000    0.05365    0.05200 =
         0.07347   -0.00801    0.01035    0.03130
F3    5    0.802828    0.475072    0.543418    11.00000    0.04858    0.02788 =
         0.06174   -0.00104   -0.00236   -0.00047
C3    1    0.773177    0.369466    0.659583    11.00000    0.04161    0.06046 =
         0.03119   -0.00918    0.00979    0.00423
F4    5    0.794761    0.312644    0.695838    11.00000    0.06250    0.08056 =
         0.02212    0.00347    0.00704    0.00530
F5    5    0.794549    0.439889    0.672297    11.00000    0.06557    0.06517 =
         0.04284   -0.03122    0.01609   -0.00381
F6    5    0.728209    0.375446    0.680061    11.00000    0.05155    0.08999 =
         0.04886   -0.02058    0.03137    0.00324
C4    1    0.739361    0.281343    0.569487    11.00000    0.02684    0.04841 =
         0.03043   -0.00297    0.00647   -0.00251
F7    5    0.739642    0.223124    0.615569    11.00000    0.05278    0.05419 =
         0.04054    0.00953    0.01768   -0.01479
F8    5    0.695505    0.310163    0.563941    11.00000    0.02065    0.07321 =
         0.07770   -0.01037    0.00521    0.00228
F9    5    0.750388    0.245550    0.512692    11.00000    0.03545    0.04132 =
         0.03663   -0.01248   -0.00311   -0.00746
RESI 0

RESI 17 CCF3
O1    6    0.919108    0.307317    0.553528    11.00000    0.02010    0.03132 =
         0.01923    0.00455   -0.00544   -0.00448
C1    1    0.948785    0.354741    0.588934    11.00000    0.03353    0.02377 =
         0.02245    0.00162   -0.00591   -0.00513
C2    1    0.957188    0.436552    0.553302    11.00000    0.04124    0.02820 =
         0.03165    0.00462   -0.00294   -0.00868
F1    5    0.916186    0.466493    0.531398    11.00000    0.05034    0.02975 =
         0.04447    0.00540   -0.01408    0.00700
F2    5    0.976211    0.494260    0.591111    11.00000    0.05609    0.03110 =
         0.05446   -0.00227   -0.01404   -0.01800
F3    5    0.985852    0.426804    0.501459    11.00000    0.04864    0.03630 =
         0.04168    0.00889    0.00736   -0.00732
C3    1    0.996596    0.309093    0.597146    11.00000    0.03217    0.03975 =
         0.04880    0.01039   -0.01125   -0.00520
F4    5    0.992678    0.249022    0.640958    11.00000    0.04638    0.05034 =
         0.04211    0.01344   -0.01894    0.00134
F5    5    1.009784    0.274934    0.540726    11.00000    0.02707    0.04582 =
         0.06040    0.00512   -0.00049    0.00579
F6    5    1.031688    0.358110    0.616336    11.00000    0.02961    0.06091 =
         0.07084    0.00503   -0.02215   -0.01364
C4    1    0.927640    0.372185    0.657591    11.00000    0.05174    0.05416 =
         0.02634   -0.00462    0.00030   -0.01606
F7    5    0.907386    0.304105    0.682179    11.00000    0.06387    0.06774 =
         0.02115    0.00803    0.00707   -0.01571
F8    5    0.960780    0.395871    0.700770    11.00000    0.07498    0.08709 =
         0.02815   -0.01617   -0.01027   -0.02563
F9    5    0.894390    0.429228    0.655090    11.00000    0.05479    0.05110 =
         0.04527   -0.02074    0.00608   -0.00330
RESI 0

RESI 16 CCF3
O1    6    0.861389    0.203012    0.478598    11.00000    0.02716    0.01751 =
         0.01510   -0.00099    0.00168    0.00299
C1    1    0.867296    0.122033    0.492426    11.00000    0.02579    0.01822 =
         0.01847    0.00466   -0.00298    0.00132
C2    1    0.843028    0.097736    0.556959    11.00000    0.03147    0.02877 =
         0.02355    0.00615    0.00487    0.00068
F1    5    0.795341    0.092267    0.549785    11.00000    0.02697    0.06090 =
         0.05509    0.02049    0.00485   -0.00431
F2    5    0.857879    0.025176    0.579519    11.00000    0.04924    0.02781 =
         0.03477    0.01536   -0.00073    0.00206
F3    5    0.851515    0.153785    0.602858    11.00000    0.05475    0.03736 =
         0.02223    0.00412    0.00229    0.00824
C3    1    0.921032    0.100461    0.497499    11.00000    0.02374    0.02189 =
         0.04725    0.00662    0.00489    0.01003
F4    5    0.945017    0.139885    0.450882    11.00000    0.03212    0.04875 =
         0.05056    0.01486    0.01487    0.00664
F5    5    0.938970    0.122769    0.555124    11.00000    0.03303    0.03495 =
         0.05435    0.00727   -0.01768   -0.00015
F6    5    0.928495    0.020910    0.488092    11.00000    0.04793    0.02489 =
         0.06088    0.00395    0.00843    0.01542
C4    1    0.844653    0.074724    0.434898    11.00000    0.05227    0.02468 =
         0.02968    0.00326   -0.00774   -0.00794
F7    5    0.871440    0.089215    0.380321    11.00000    0.08788    0.02484 =
         0.02518   -0.00676    0.01229   -0.00421
F8    5    0.842375   -0.004738    0.443131    11.00000    0.07062    0.02064 =
         0.04875    0.00444   -0.01102   -0.01008
F9    5    0.801011    0.102770    0.421655    11.00000    0.04959    0.04510 =
         0.04128    0.00311   -0.02193   -0.00332
RESI 0

RESI 15 CCF3
O1    6    0.414194    0.180788    0.356978    11.00000    0.01955    0.02602 =
         0.03275    0.00131    0.00728    0.00330
C1    1    0.441962    0.131994    0.318403    11.00000    0.03245    0.02672 =
         0.03409   -0.00186    0.00773    0.00825
C2    1    0.416924    0.116105    0.252978    11.00000    0.04410    0.04577 =
         0.03445   -0.01771    0.00744    0.00402
F1    5    0.394978    0.182221    0.230916    11.00000    0.05547    0.05516 =
         0.03032   -0.00416   -0.00280    0.00882
F2    5    0.447215    0.090668    0.206416    11.00000    0.06119    0.07009 =
         0.03814   -0.01776    0.01672    0.00874
F3    5    0.383743    0.057533    0.259324    11.00000    0.05222    0.05602 =
         0.06321   -0.02746    0.01079   -0.01464
C3    1    0.452008    0.050020    0.354502    11.00000    0.04297    0.03434 =
         0.05146    0.00553    0.01205    0.01647
F4    5    0.483216    0.061923    0.403344    11.00000    0.05635    0.04923 =
         0.07331    0.01986   -0.00570    0.01838
F5    5    0.412439    0.020399    0.381193    11.00000    0.06030    0.02929 =
         0.05796    0.00828    0.01557   -0.00108
F6    5    0.469187   -0.006161    0.314243    11.00000    0.06615    0.03130 =
         0.08013   -0.00619    0.02283    0.02181
C4    1    0.489083    0.177634    0.306818    11.00000    0.03094    0.03881 =
         0.04671    0.00198    0.01026    0.00886
F7    5    0.505630    0.211504    0.361099    11.00000    0.02886    0.05461 =
         0.04978    0.00376    0.00130   -0.00438
F8    5    0.522965    0.129203    0.282261    11.00000    0.03945    0.06406 =
         0.06490    0.00521    0.02876    0.01795
F9    5    0.482134    0.237488    0.263245    11.00000    0.03632    0.05077 =
         0.05098    0.01896    0.01452   -0.00320
RESI 0

RESI 14 CCF3
O1    6    0.313472    0.167826    0.347299    11.00000    0.02993    0.02899 =
         0.02146    0.00219   -0.00392   -0.00441
C1    1    0.269719    0.135927    0.340755    11.00000    0.02514    0.02972 =
         0.02188   -0.00332   -0.00154   -0.00641
C2    1    0.264464    0.059703    0.385018    11.00000    0.02511    0.02977 =
         0.03436   -0.00117   -0.00802   -0.01057
F1    5    0.258944    0.081177    0.446923    11.00000    0.03489    0.03788 =
         0.03031   -0.00012    0.00318   -0.00898
F2    5    0.227167    0.012574    0.368412    11.00000    0.04005    0.04210 =
         0.04993    0.00035   -0.00726   -0.02210
F3    5    0.303340    0.013869    0.382417    11.00000    0.04367    0.02884 =
         0.04724    0.00413    0.00497    0.00463
C3    1    0.261374    0.111814    0.267875    11.00000    0.04772    0.04753 =
         0.03210   -0.00162   -0.01038   -0.01004
F4    5    0.278372    0.167571    0.228608    11.00000    0.07390    0.06808 =
         0.02169    0.00940   -0.01037   -0.02163
F5    5    0.283875    0.041029    0.254827    11.00000    0.07945    0.05401 =
         0.03140   -0.02058   -0.00077   -0.00421
F6    5    0.215846    0.100095    0.253645    11.00000    0.05614    0.06882 =
         0.04658    0.00129   -0.02913   -0.02388
C4    1    0.231737    0.200853    0.360638    11.00000    0.02848    0.04071 =
         0.05190    0.00591   -0.00613    0.00012
F7    5    0.225914    0.255614    0.312448    11.00000    0.05584    0.04068 =
         0.05865    0.00947   -0.02063    0.01256
F8    5    0.189586    0.166993    0.373085    11.00000    0.02245    0.05630 =
         0.08266    0.00151   -0.00050    0.00268
F9    5    0.245724    0.241671    0.412322    11.00000    0.04526    0.03467 =
         0.04200   -0.00587    0.00611    0.00339
RESI 0

RESI 13 CCF3
O1    6    0.359895    0.289613    0.432969    11.00000    0.02939    0.01296 =
         0.02647    0.00230    0.00430    0.00388
C1    1    0.363620    0.370245    0.413741    11.00000    0.02842    0.02360 =
         0.01626    0.00258    0.00399    0.00017
C2    1    0.336649    0.386419    0.347955    11.00000    0.02774    0.02473 =
         0.02936    0.00204   -0.00035    0.00015
F1    5    0.290163    0.384443    0.355685    11.00000    0.03066    0.04862 =
         0.05292    0.01227    0.00194    0.00518
F2    5    0.348506    0.457139    0.322075    11.00000    0.05002    0.02155 =
         0.03231    0.01058   -0.00394    0.00182
F3    5    0.348288    0.327199    0.305681    11.00000    0.04961    0.03049 =
         0.02174   -0.00089   -0.00398   -0.00596
C3    1    0.416856    0.393823    0.406164    11.00000    0.03132    0.02058 =
         0.04200    0.00670   -0.00511   -0.00631
F4    5    0.441438    0.363801    0.456513    11.00000    0.03735    0.04865 =
         0.04866    0.01783   -0.01763   -0.00667
F5    5    0.434728    0.363593    0.351461    11.00000    0.03308    0.03727 =
         0.05320    0.00063    0.01430    0.00034
F6    5    0.422841    0.473834    0.404621    11.00000    0.04374    0.02350 =
         0.06518    0.00246   -0.00558   -0.01186
C4    1    0.339772    0.420736    0.468812    11.00000    0.05019    0.02329 =
         0.03408    0.00138    0.00839    0.01289
F7    5    0.367474    0.413564    0.523804    11.00000    0.10105    0.03396 =
         0.01832   -0.00567   -0.00575    0.01216
F8    5    0.335801    0.499048    0.454614    11.00000    0.07650    0.02126 =
         0.04416    0.00112    0.01103    0.02086
F9    5    0.298046    0.391672    0.484758    11.00000    0.05788    0.04310 =
         0.05923   -0.00321    0.03192    0.01168
RESI 0

RESI 12 CCF3
O1    6    0.577365    0.595289    0.440953    11.00000    0.02868    0.02516 =
         0.02815   -0.01099    0.00317   -0.00023
C1    1    0.598418    0.544467    0.398345    11.00000    0.02577    0.02016 =
         0.02833   -0.01062    0.00149   -0.00201
C2    1    0.562780    0.477335    0.377779    11.00000    0.03396    0.03282 =
         0.05346   -0.01843    0.00813   -0.00693
F1    5    0.531516    0.507427    0.333155    11.00000    0.04080    0.06558 =
         0.07129   -0.02947   -0.01722   -0.00106
F2    5    0.583734    0.413443    0.349910    11.00000    0.05551    0.02973 =
         0.07885   -0.02757    0.00130   -0.00308
F3    5    0.538629    0.450612    0.428915    11.00000    0.04522    0.04047 =
         0.07185   -0.01987    0.02038   -0.02095
C3    1    0.642197    0.504528    0.431081    11.00000    0.03436    0.03278 =
         0.04030   -0.00099    0.00585    0.00856
F4    5    0.665325    0.557684    0.467576    11.00000    0.02707    0.04202 =
         0.04993   -0.00610   -0.00191    0.00079
F5    5    0.628903    0.441882    0.470055    11.00000    0.04930    0.03619 =
         0.05925    0.01478    0.00982    0.01255
F6    5    0.673464    0.473168    0.388394    11.00000    0.03696    0.03981 =
         0.06165   -0.00916    0.01352    0.01145
C4    1    0.616051    0.592872    0.336744    11.00000    0.04805    0.03516 =
         0.02504   -0.00663    0.00030    0.00257
F7    5    0.654892    0.634555    0.350654    11.00000    0.05064    0.03431 =
         0.04104   -0.00680    0.01963   -0.00835
F8    5    0.625811    0.543357    0.286339    11.00000    0.07687    0.05458 =
         0.03093   -0.01630    0.01751   -0.00185
F9    5    0.582100    0.644581    0.317405    11.00000    0.05914    0.05588 =
         0.03929    0.00749   -0.00210    0.00859
RESI 0

RESI 11 CCF3
O1    6    0.608746    0.666632    0.564097    11.00000    0.02647    0.02607 =
         0.01658    0.00206   -0.00322   -0.00404
C1    1    0.602793    0.638582    0.626107    11.00000    0.02242    0.01985 =
         0.01987    0.00496    0.00220    0.00280
C2    1    0.570910    0.697046    0.665865    11.00000    0.02310    0.03780 =
         0.02924    0.00288    0.00248    0.00240
F1    5    0.524511    0.683875    0.649163    11.00000    0.01950    0.06657 =
         0.03256    0.00031   -0.00001    0.01182
F2    5    0.574540    0.686311    0.730040    11.00000    0.03660    0.05991 =
         0.02438    0.00167    0.00731    0.01346
F3    5    0.580129    0.774696    0.652343    11.00000    0.04287    0.03467 =
         0.03712   -0.00677    0.01133    0.00851
C3    1    0.653195    0.635581    0.659010    11.00000    0.01975    0.03076 =
         0.03104    0.00284    0.00151   -0.00081
F4    5    0.684017    0.599233    0.620336    11.00000    0.02123    0.04554 =
         0.03935   -0.00646    0.00592    0.00677
F5    5    0.668355    0.710980    0.671047    11.00000    0.03135    0.03188 =
         0.03570   -0.00177   -0.00933   -0.00203
F6    5    0.653036    0.594680    0.715430    11.00000    0.03442    0.04674 =
         0.03528    0.01496   -0.00191    0.00383
C4    1    0.580767    0.551627    0.624781    11.00000    0.03312    0.03599 =
         0.03461    0.00578    0.00593   -0.00755
F7    5    0.613656    0.496897    0.607895    11.00000    0.04786    0.02574 =
         0.06693   -0.00714    0.00726   -0.00253
F8    5    0.563984    0.530043    0.684013    11.00000    0.05198    0.04409 =
         0.03722    0.01690    0.00396   -0.01570
F9    5    0.545210    0.548039    0.583268    11.00000    0.03790    0.04128 =
         0.04601   -0.00183   -0.00272   -0.01588
RESI 0

RESI 10 CCF3
O1    6    0.527166    0.726114    0.499589    11.00000    0.01301    0.03161 =
         0.03646   -0.00869   -0.00068   -0.00009
C1    1    0.482307    0.739551    0.478014    11.00000    0.02125    0.03104 =
         0.03354    0.00006    0.00403   -0.00145
C2    1    0.459479    0.661750    0.450206    11.00000    0.02117    0.04368 =
         0.06846   -0.02210   -0.00126   -0.00261
F1    5    0.469374    0.598488    0.489395    11.00000    0.04056    0.03270 =
         0.09721   -0.00725   -0.01045    0.00052
F2    5    0.412415    0.666230    0.442199    11.00000    0.02207    0.05373 =
         0.07563   -0.02662   -0.00463   -0.00722
F3    5    0.477279    0.643705    0.391215    11.00000    0.03540    0.10889 =
         0.06319   -0.05641    0.00041   -0.00193
C3    1    0.483687    0.805757    0.422799    11.00000    0.04380    0.06897 =
         0.04804    0.02580   -0.01218   -0.02506
F4    5    0.490431    0.878834    0.450861    11.00000    0.08053    0.04214 =
         0.12489    0.04509   -0.05728   -0.02767
F5    5    0.519175    0.788378    0.382408    11.00000    0.05636    0.17268 =
         0.03897    0.03514    0.00027   -0.04505
F6    5    0.443996    0.809051    0.390208    11.00000    0.05791    0.09558 =
         0.05845    0.03157   -0.03308   -0.01472
C4    1    0.452446    0.769447    0.536458    11.00000    0.02058    0.04315 =
         0.03994   -0.01264   -0.00654    0.00401
F7    5    0.477033    0.822949    0.572070    11.00000    0.03242    0.06024 =
         0.05436   -0.03134   -0.01269    0.01512
F8    5    0.412623    0.806956    0.515494    11.00000    0.02669    0.06039 =
         0.07904   -0.02829   -0.00933    0.02098
F9    5    0.439827    0.708165    0.575437    11.00000    0.03727    0.08689 =
         0.04232    0.01306    0.00956   -0.01314
RESI 0

RESI 9 CCF3
O1    6    0.656662    0.908378    0.457991    11.00000    0.03445    0.01784 =
         0.02079   -0.00250    0.00414   -0.00039
C1    1    0.647403    0.955572    0.511108    11.00000    0.02791    0.02441 =
         0.01920   -0.00335    0.00317    0.00026
C2    1    0.669405    1.040814    0.500393    11.00000    0.03551    0.02141 =
         0.03696   -0.00694    0.01099   -0.00584
F1    5    0.643803    1.084080    0.459129    11.00000    0.05000    0.02296 =
         0.05788    0.00808    0.00671    0.00408
F2    5    0.672666    1.082758    0.556190    11.00000    0.05703    0.02962 =
         0.05237   -0.02347    0.00867   -0.01091
F3    5    0.712721    1.035010    0.475924    11.00000    0.03046    0.04225 =
         0.05896   -0.01058    0.01564   -0.01290
C3    1    0.668738    0.914928    0.573991    11.00000    0.03334    0.04085 =
         0.02682   -0.00450   -0.00321    0.00509
F4    5    0.666088    0.834980    0.570013    11.00000    0.05848    0.03131 =
         0.02899    0.00398   -0.00442    0.00717
F5    5    0.714048    0.933530    0.582046    11.00000    0.03218    0.05661 =
         0.04989   -0.00839   -0.01254    0.00055
F6    5    0.646286    0.937828    0.628607    11.00000    0.05516    0.05304 =
         0.02343   -0.00858    0.00867    0.00664
C4    1    0.592475    0.963386    0.519771    11.00000    0.02991    0.03414 =
         0.03494    0.00069    0.00532   -0.00048
F7    5    0.574389    0.893938    0.541943    11.00000    0.03020    0.04686 =
         0.05055    0.00407    0.00658   -0.01211
F8    5    0.581310    1.022392    0.563158    11.00000    0.03663    0.04165 =
         0.05995   -0.01490    0.02088    0.00753
F9    5    0.571291    0.981357    0.462741    11.00000    0.03162    0.05188 =
         0.05155    0.01330   -0.00598    0.00099
RESI 0

RESI 8 CCF3
O1    6    0.650607    0.821757    0.339910    11.00000    0.05180    0.02250 =
         0.02103    0.00301   -0.00057    0.00360
C1    1    0.645626    0.868013    0.285657    11.00000    0.04445    0.02942 =
         0.01562    0.00136   -0.00216   -0.00171
C2    1    0.694035    0.906736    0.267338    11.00000    0.04346    0.03592 =
         0.02704    0.00530   -0.00253    0.00181
F1    5    0.724005    0.850884    0.241744    11.00000    0.05065    0.05645 =
         0.03476   -0.00460    0.01627    0.00355
F2    5    0.689645    0.967138    0.223442    11.00000    0.06247    0.04178 =
         0.04027    0.01533    0.00202   -0.00875
F3    5    0.714861    0.938586    0.320106    11.00000    0.04478    0.04868 =
         0.03863   -0.00535   -0.00554    0.00049
C3    1    0.609080    0.936827    0.295360    11.00000    0.05420    0.03633 =
         0.04089    0.00798    0.00531    0.00073
F4    5    0.571175    0.907891    0.327026    11.00000    0.04672    0.05003 =
         0.05702   -0.00373    0.01611    0.00517
F5    5    0.626916    0.997780    0.331153    11.00000    0.06276    0.02484 =
         0.04656    0.00281    0.00183    0.00698
F6    5    0.593008    0.967955    0.238950    11.00000    0.06776    0.06047 =
         0.04534    0.01227   -0.00878    0.02792
C4    1    0.629153    0.811212    0.228647    11.00000    0.04567    0.04332 =
         0.01930    0.00576   -0.00317    0.00162
F7    5    0.582814    0.791794    0.235942    11.00000    0.04696    0.05542 =
         0.04688   -0.00285   -0.00254   -0.00876
F8    5    0.634615    0.846674    0.170499    11.00000    0.07610    0.06005 =
         0.01677    0.00954   -0.01125   -0.01313
F9    5    0.653506    0.741886    0.228255    11.00000    0.06406    0.04085 =
         0.02417   -0.00538    0.00224    0.00210
RESI 0

RESI 7 CCF3
O1    6    0.712848    0.760528    0.439299    11.00000    0.02096    0.03294 =
         0.02976   -0.00202    0.00257    0.00638
C1    1    0.760426    0.747073    0.441092    11.00000    0.01863    0.03207 =
         0.03175   -0.00071    0.00647   -0.00385
C2    1    0.768814    0.661411    0.471096    11.00000    0.02243    0.03309 =
         0.03020    0.00143    0.00389    0.00524
F1    5    0.758477    0.602766    0.429307    11.00000    0.03366    0.02860 =
         0.04406   -0.00812    0.00754   -0.00229
F2    5    0.813759    0.650918    0.490774    11.00000    0.02607    0.04265 =
         0.05331    0.01104   -0.01001    0.00379
F3    5    0.741230    0.650509    0.523552    11.00000    0.03688    0.04286 =
         0.03194    0.00595    0.00944   -0.00175
C3    1    0.784505    0.811911    0.485951    11.00000    0.02277    0.03321 =
         0.04422   -0.00560    0.00718    0.00183
F4    5    0.768949    0.885275    0.471179    11.00000    0.03081    0.02957 =
         0.07354   -0.00627    0.01410   -0.00291
F5    5    0.775844    0.797026    0.549353    11.00000    0.04245    0.04842 =
         0.04079   -0.00968   -0.00275    0.00237
F6    5    0.831796    0.812932    0.478596    11.00000    0.02309    0.04507 =
         0.08408   -0.01145    0.00914   -0.01137
C4    1    0.782485    0.748760    0.372480    11.00000    0.03653    0.04763 =
         0.02686    0.00723    0.00761    0.01240
F7    5    0.788209    0.826185    0.352731    11.00000    0.05600    0.05139 =
         0.05439    0.02531    0.02282    0.00617
F8    5    0.824844    0.712860    0.370580    11.00000    0.02983    0.05491 =
         0.04955    0.00724    0.02048    0.01117
F9    5    0.753282    0.711704    0.330162    11.00000    0.05151    0.06812 =
         0.02348    0.00259    0.00270    0.01736
RESI 0

RESI 6 CCF3
O1    6    0.160051    0.595619    0.459667    11.00000    0.03164    0.02239 =
         0.02380   -0.00558    0.00125    0.00128
C1    1    0.158608    0.547349    0.406111    11.00000    0.02869    0.02370 =
         0.02038   -0.00577   -0.00302   -0.00101
C2    1    0.164802    0.456773    0.427361    11.00000    0.03972    0.02926 =
         0.04353   -0.00922   -0.00941    0.00078
F1    5    0.124847    0.427954    0.453810    11.00000    0.05045    0.03080 =
         0.05568   -0.00411    0.00120   -0.00949
F2    5    0.176304    0.408543    0.377602    11.00000    0.05460    0.03394 =
         0.06101   -0.02323    0.00403    0.01028
F3    5    0.198468    0.450153    0.472740    11.00000    0.04213    0.03474 =
         0.05435   -0.00189   -0.01487    0.00965
C3    1    0.199537    0.569767    0.357848    11.00000    0.03501    0.03839 =
         0.02675   -0.01157    0.00499    0.00272
F4    5    0.204533    0.650737    0.354464    11.00000    0.04750    0.03911 =
         0.03178    0.00333    0.00275   -0.00392
F5    5    0.241112    0.538822    0.379219    11.00000    0.03080    0.04686 =
         0.04199   -0.01003    0.00257    0.00766
F6    5    0.191764    0.542270    0.297351    11.00000    0.05452    0.07698 =
         0.02400   -0.02274    0.00341   -0.01202
C4    1    0.110989    0.557375    0.370795    11.00000    0.02995    0.04633 =
         0.02995   -0.01543   -0.00550    0.00459
F7    5    0.109320    0.630184    0.339069    11.00000    0.04528    0.05898 =
         0.03594    0.00081   -0.01069    0.01486
F8    5    0.101300    0.498820    0.327436    11.00000    0.03866    0.06713 =
         0.05088   -0.03407   -0.02007    0.00461
F9    5    0.074972    0.558098    0.414801    11.00000    0.02591    0.05607 =
         0.04364   -0.01154   -0.00406    0.00510
RESI 0

RESI 5 CCF3
O1    6    0.215127    0.744184    0.485018    11.00000    0.01580    0.02611 =
         0.01966    0.00166   -0.00130   -0.00295
C1    1    0.261900    0.754476    0.501752    11.00000    0.01191    0.02957 =
         0.02228   -0.00024   -0.00033   -0.00482
C2    1    0.266918    0.779377    0.573939    11.00000    0.02710    0.02792 =
         0.02235   -0.00194   -0.00287    0.00017
F1    5    0.260930    0.715077    0.613281    11.00000    0.03527    0.03863 =
         0.02093    0.00756   -0.00132   -0.00755
F2    5    0.309661    0.811603    0.588459    11.00000    0.02706    0.04031 =
         0.03424   -0.00688   -0.00322   -0.00332
F3    5    0.234041    0.835036    0.591086    11.00000    0.02935    0.03977 =
         0.02769   -0.01046    0.00159    0.00539
C3    1    0.281175    0.824009    0.457546    11.00000    0.01974    0.03366 =
         0.03207    0.00640    0.00766    0.00310
F4    5    0.268818    0.813521    0.394856    11.00000    0.02233    0.04964 =
         0.02794    0.01164    0.00266   -0.00017
F5    5    0.264880    0.896255    0.477717    11.00000    0.03196    0.02749 =
         0.05031    0.00974    0.00054   -0.00276
F6    5    0.329036    0.827780    0.458976    11.00000    0.01731    0.04649 =
         0.04516    0.01591   -0.00176   -0.00417
C4    1    0.290441    0.675288    0.490156    11.00000    0.02487    0.03460 =
         0.02776    0.00549    0.00145    0.00265
F7    5    0.300429    0.665720    0.426725    11.00000    0.02581    0.04012 =
         0.03186   -0.00600    0.00379    0.00765
F8    5    0.331630    0.674708    0.523227    11.00000    0.01987    0.03927 =
         0.03474    0.00176   -0.00385    0.00360
F9    5    0.265178    0.610928    0.509880    11.00000    0.03152    0.02376 =
         0.04102    0.00246    0.00063    0.00010
RESI 0

RESI 4 CCF3
O1    6    0.150381    0.681841    0.577771    11.00000    0.03317    0.02657 =
         0.01539   -0.00140    0.00265   -0.00334
C1    1    0.133488    0.634305    0.627766    11.00000    0.02752    0.03073 =
         0.01707    0.00325    0.00474    0.00215
C2    1    0.171075    0.576122    0.653562    11.00000    0.04222    0.05213 =
         0.02878    0.01379    0.00409    0.00891
F1    5    0.201631    0.618368    0.693935    11.00000    0.04480    0.08232 =
         0.03998    0.02172   -0.01055    0.00082
F2    5    0.152380    0.512996    0.685982    11.00000    0.04781    0.03784 =
         0.03332    0.01750    0.00771    0.01065
F3    5    0.196475    0.544108    0.603966    11.00000    0.04209    0.05323 =
         0.04142    0.01312    0.01798    0.02189
C3    1    0.089905    0.583845    0.602919    11.00000    0.04100    0.04768 =
         0.04148    0.01051    0.00718   -0.01154
F4    5    0.062803    0.628186    0.563416    11.00000    0.04030    0.06442 =
         0.05144    0.02069   -0.01566   -0.00261
F5    5    0.105973    0.516104    0.571213    11.00000    0.08453    0.04122 =
         0.02707   -0.00557    0.00934   -0.02411
F6    5    0.061928    0.559971    0.653190    11.00000    0.03466    0.07038 =
         0.05498    0.02432    0.01186   -0.01395
C4    1    0.116115    0.692509    0.683080    11.00000    0.06104    0.04169 =
         0.03100    0.00302    0.01256   -0.00118
F7    5    0.074456    0.726517    0.666656    11.00000    0.06913    0.05890 =
         0.06052    0.01869    0.03244    0.03203
F8    5    0.111663    0.650082    0.739959    11.00000    0.11532    0.04345 =
         0.02340    0.00383    0.02791   -0.01151
F9    5    0.149556    0.749981    0.693619    11.00000    0.09621    0.03599 =
         0.02693   -0.00925    0.00968   -0.01930
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON C07P C074 C07V OCC 11 RESI
REM !CCF3
RESI 3 CCF3
O1    6    0.085907    0.824062    0.346180    11.00000    0.02079    0.02112 =
         0.01637    0.00025    0.00151   -0.00393
C1    1    0.106819    0.868216    0.297581    11.00000    0.02716    0.01875 =
         0.01578    0.00054   -0.00461    0.00032
C2    1    0.161111    0.856082    0.299406    11.00000    0.02612    0.02636 =
         0.03980    0.00205    0.00821   -0.00241
F1    5    0.176836    0.859611    0.361467    11.00000    0.02350    0.04893 =
         0.04697    0.01656   -0.01419   -0.00452
F2    5    0.183729    0.914691    0.265388    11.00000    0.02914    0.04888 =
         0.05239    0.00626    0.01327   -0.01117
F3    5    0.172576    0.783461    0.274647    11.00000    0.03228    0.04100 =
         0.06260    0.00688    0.01915    0.01406
C3    1    0.085758    0.839116    0.230814    11.00000    0.04259    0.02316 =
         0.01831   -0.00057    0.00074   -0.00291
F4    5    0.042811    0.868566    0.221390    11.00000    0.03744    0.04600 =
         0.02311    0.00531   -0.01345   -0.00508
F5    5    0.083853    0.757979    0.229403    11.00000    0.05809    0.02563 =
         0.02400   -0.00234   -0.00245   -0.00734
F6    5    0.113454    0.862168    0.181521    11.00000    0.07296    0.03997 =
         0.02151    0.00225    0.01122   -0.00925
C4    1    0.095094    0.960543    0.305470    11.00000    0.03560    0.02157 =
         0.02279    0.00319    0.00481    0.00051
F7    5    0.050069    0.970789    0.324036    11.00000    0.03048    0.03327 =
         0.03592    0.00180    0.00647    0.00817
F8    5    0.101762    1.002498    0.250068    11.00000    0.04825    0.02507 =
         0.02664    0.00879    0.00423    0.00066
F9    5    0.122888    0.993911    0.352266    11.00000    0.05459    0.02373 =
         0.02754   -0.00168    0.00189   -0.01309
RESI 0

RESI 2 CCF3
O1    6    0.080481    0.906462    0.467058    11.00000    0.02572    0.02030 =
         0.01699   -0.00515    0.00110   -0.00169
C1    1    0.084510    0.951872    0.522422    11.00000    0.02465    0.02197 =
         0.01527   -0.00665   -0.00235    0.00414
C2    1    0.135284    0.943701    0.551472    11.00000    0.02364    0.04063 =
         0.03110   -0.00524   -0.00390    0.00716
F1    5    0.138989    0.870251    0.581443    11.00000    0.04173    0.04450 =
         0.04091    0.00377   -0.00879    0.01802
F2    5    0.145732    1.001000    0.595405    11.00000    0.04301    0.04918 =
         0.04003   -0.01664   -0.01854   -0.00354
F3    5    0.168011    0.946898    0.505543    11.00000    0.02334    0.05276 =
         0.04138   -0.00389    0.00093    0.00142
C3    1    0.075597    1.042831    0.503378    11.00000    0.03916    0.01940 =
         0.03042   -0.00754   -0.00570    0.00366
F4    5    0.038948    1.048988    0.461853    11.00000    0.03874    0.02761 =
         0.04067   -0.00350   -0.00652    0.00810
F5    5    0.112842    1.076142    0.476083    11.00000    0.05005    0.03180 =
         0.04356   -0.00522   -0.00127   -0.01256
F6    5    0.064948    1.087949    0.556763    11.00000    0.05341    0.02803 =
         0.04041   -0.01663   -0.00014    0.00608
C4    1    0.047509    0.923288    0.573640    11.00000    0.03590    0.03523 =
         0.02137   -0.00366    0.00215   -0.00102
F7    5    0.004338    0.952647    0.557908    11.00000    0.02824    0.05144 =
         0.02726   -0.00500    0.00102    0.00014
F8    5    0.057888    0.949202    0.634349    11.00000    0.04656    0.06034 =
         0.01697   -0.00870   -0.00220   -0.00080
F9    5    0.044374    0.843169    0.574177    11.00000    0.04799    0.03512 =
         0.02659    0.00144    0.00545   -0.00626
RESI 0

RESI 1 CCF3
O1    6    0.026758    0.756911    0.442141    11.00000    0.01616    0.02612 =
         0.01694    0.00255    0.00082   -0.00366
C1    1   -0.019169    0.747092    0.423072    11.00000    0.01338    0.02571 =
         0.02194    0.00610    0.00034   -0.00138
C2    1   -0.041433    0.680487    0.468785    11.00000    0.03181    0.02589 =
         0.03022    0.00632    0.00567   -0.00253
F1    5   -0.025334    0.606371    0.451921    11.00000    0.03476    0.02366 =
         0.04385    0.00610    0.00269   -0.00358
F2    5   -0.088649    0.679265    0.463525    11.00000    0.01626    0.04314 =
         0.03710    0.00749    0.00342   -0.00706
F3    5   -0.029066    0.693458    0.530173    11.00000    0.02834    0.04885 =
         0.02529    0.00829    0.00540   -0.00840
C3    1   -0.047585    0.827289    0.429845    11.00000    0.01995    0.02411 =
         0.03757   -0.00531    0.00068   -0.00108
F4    5   -0.020539    0.890467    0.410244    11.00000    0.02748    0.02361 =
         0.04878    0.00442   -0.00251   -0.00239
F5    5   -0.057847    0.842455    0.493242    11.00000    0.03614    0.03902 =
         0.03507   -0.00975    0.00574    0.00161
F6    5   -0.087917    0.829641    0.396790    11.00000    0.02206    0.03501 =
         0.04375    0.00072   -0.00419    0.00702
C4    1   -0.023151    0.718351    0.350960    11.00000    0.01670    0.02799 =
         0.03004    0.00466    0.00207   -0.00024
F7    5   -0.015766    0.781589    0.309861    11.00000    0.03644    0.04327 =
         0.02449    0.01255   -0.00442   -0.00262
F8    5   -0.065785    0.686964    0.336079    11.00000    0.02853    0.04001 =
         0.02921   -0.00494   -0.00293   -0.00859
F9    5    0.009870    0.663205    0.337684    11.00000    0.03352    0.03469 =
         0.02692   -0.00737    0.00067    0.00627
RESI 0

BA1   4    0.866304    0.263333    0.342603    11.00000    0.02004    0.01924 =
         0.01504   -0.00010    0.00151    0.00109
F4    5    0.121323    0.751646    0.461627    11.00000    0.01616    0.02116 =
         0.01644    0.00126   -0.00146    0.00270
BA2   4    0.369117    0.239273    0.569578    11.00000    0.02015    0.01944 =
         0.01786    0.00080    0.00081    0.00022
F3    5    0.618436    0.750377    0.452689    11.00000    0.01943    0.02248 =
         0.01881   -0.00188    0.00179   -0.00129
AL3   3    0.663229    0.815837    0.421240    11.00000    0.02006    0.01936 =
         0.01558    0.00026    0.00278    0.00112
AL5   3    0.164870    0.687554    0.497217    11.00000    0.01710    0.01771 =
         0.01600   -0.00075    0.00054    0.00049
AL2   3    0.361360    0.192189    0.396194    11.00000    0.02108    0.01687 =
         0.01722   -0.00078    0.00065    0.00250
AL1   3    0.864486    0.298459    0.518325    11.00000    0.02130    0.01840 =
         0.01633   -0.00102   -0.00022    0.00154
F1    5    0.859975    0.351429    0.447197    11.00000    0.02831    0.01895 =
         0.02228    0.00181   -0.00190    0.00421
AL4   3    0.580579    0.679161    0.490185    11.00000    0.01711    0.01910 =
         0.01630   -0.00326    0.00111   -0.00027
AL6   3    0.076310    0.815175    0.428303    11.00000    0.01467    0.01718 =
         0.01589   -0.00105   -0.00007   -0.00024
F2    5    0.360657    0.143126    0.469890    11.00000    0.02875    0.02235 =
         0.01612    0.00006    0.00077   -0.00024
C1    1    0.827843    0.427535    0.280989    11.00000    0.03077    0.02360 =
         0.02717    0.00655    0.00521    0.00584
C2    1    0.828617    0.373746    0.227379    11.00000    0.02193    0.03064 =
         0.01457    0.00459   -0.00127   -0.00052
C3    1    0.872396    0.346224    0.201801    11.00000    0.03587    0.03198 =
         0.01465   -0.00020   -0.00136    0.00330
C4    1    0.915272    0.370953    0.232791    11.00000    0.02923    0.03383 =
         0.02080    0.01491    0.00125    0.00056
C5    1    0.914453    0.425478    0.285081    11.00000    0.02620    0.02155 =
         0.02716    0.00796   -0.00102   -0.00037
C6    1    0.870946    0.451865    0.310572    11.00000    0.04458    0.02287 =
         0.02322    0.00446   -0.00045    0.00306
C7    1    0.781425    0.462072    0.307995    11.00000    0.03854    0.04775 =
         0.04033    0.00262    0.00983    0.01507
AFIX 137
H7A   2    0.780121    0.520746    0.299582    11.00000   -1.50000
H7B   2    0.779918    0.452252    0.355207    11.00000   -1.50000
H7C   2    0.754497    0.435346    0.286499    11.00000   -1.50000
AFIX   0
C8    1    0.782556    0.348145    0.193488    11.00000    0.02729    0.05884 =
         0.03033    0.00390   -0.01253    0.00574
AFIX 137
H8A   2    0.772750    0.390651    0.162684    11.00000   -1.50000
H8B   2    0.757675    0.340268    0.226307    11.00000   -1.50000
H8C   2    0.787720    0.297107    0.169752    11.00000   -1.50000
AFIX   0
C9    1    0.873515    0.294416    0.140990    11.00000    0.04556    0.04023 =
         0.03117    0.00053    0.00579    0.01415
AFIX 137
H9A   2    0.851784    0.317187    0.108296    11.00000   -1.50000
H9B   2    0.863667    0.238834    0.151825    11.00000   -1.50000
H9C   2    0.905820    0.293548    0.123320    11.00000   -1.50000
AFIX   0
C10   1    0.962037    0.342023    0.203873    11.00000    0.02399    0.07211 =
         0.03296    0.00324    0.00683    0.00301
AFIX 137
H10A  2    0.961098    0.282829    0.198150    11.00000   -1.50000
H10B  2    0.988117    0.356417    0.233463    11.00000   -1.50000
H10C  2    0.967021    0.368187    0.161377    11.00000   -1.50000
AFIX   0
C11   1    0.959447    0.459434    0.314334    11.00000    0.04976    0.02956 =
         0.05435    0.00663   -0.01005   -0.01224
AFIX 137
H11A  2    0.985965    0.449775    0.284379    11.00000   -1.50000
H11B  2    0.965867    0.432525    0.356187    11.00000   -1.50000
H11C  2    0.955754    0.518072    0.321449    11.00000   -1.50000
AFIX   0
C12   1    0.870057    0.512703    0.366573    11.00000    0.06673    0.02423 =
         0.03719    0.00233    0.00105    0.00110
AFIX 137
H12A  2    0.858658    0.565380    0.350469    11.00000   -1.50000
H12B  2    0.902159    0.519007    0.384404    11.00000   -1.50000
H12C  2    0.848782    0.492935    0.400940    11.00000   -1.50000
AFIX   0

RESI 26
C1    1    0.338521    0.076704    0.637662    11.00000    0.04301    0.02372 =
         0.02520    0.00993   -0.00168   -0.00805
C2    1    0.333811    0.133643    0.690111    11.00000    0.03191    0.03025 =
         0.01620    0.00661    0.00073    0.00000
C3    1    0.374146    0.170591    0.715448    11.00000    0.02939    0.03081 =
         0.02580    0.01271    0.00224    0.00141
C4    1    0.419520    0.150523    0.690755    11.00000    0.02743    0.04010 =
         0.03815    0.01694    0.00176    0.00170
C5    1    0.424673    0.093819    0.640954    11.00000    0.03334    0.03839 =
         0.05051    0.02427    0.01736    0.01092
C6    1    0.383132    0.055664    0.614690    11.00000    0.07318    0.02549 =
         0.02095    0.01182    0.02006    0.01796
C7    1    0.294984    0.034236    0.610162    11.00000    0.09163    0.03998 =
         0.04238    0.01475   -0.03332   -0.02690
AFIX 137
H7A   2    0.295776    0.036425    0.562293    11.00000   -1.50000
H7B   2    0.266297    0.061558    0.625981    11.00000   -1.50000
H7C   2    0.294778   -0.022687    0.624462    11.00000   -1.50000
AFIX   0
C8    1    0.285935    0.152935    0.719410    11.00000    0.04331    0.05356 =
         0.02667    0.00743    0.00446   -0.00217
AFIX 137
H8A   2    0.282599    0.212001    0.724200    11.00000   -1.50000
H8B   2    0.283325    0.127014    0.762407    11.00000   -1.50000
H8C   2    0.260821    0.132305    0.690631    11.00000   -1.50000
AFIX   0
C9    1    0.367841    0.230486    0.772567    11.00000    0.09002    0.05322 =
         0.01563   -0.00106   -0.00713   -0.02216
AFIX 137
H9A   2    0.393064    0.271519    0.771172    11.00000   -1.50000
H9B   2    0.369555    0.200778    0.814053    11.00000   -1.50000
H9C   2    0.336888    0.257324    0.768870    11.00000   -1.50000
AFIX   0
C10   1    0.464378    0.187550    0.722538    11.00000    0.03514    0.08652 =
         0.06182    0.03857   -0.01563   -0.01421
AFIX 137
H10A  2    0.490691    0.185806    0.691297    11.00000   -1.50000
H10B  2    0.472831    0.156179    0.761612    11.00000   -1.50000
H10C  2    0.458066    0.244155    0.734865    11.00000   -1.50000
AFIX   0
C11   1    0.472835    0.065607    0.618189    11.00000    0.06741    0.10855 =
         0.10342    0.06684    0.05280    0.05899
AFIX 137
H11A  2    0.469668    0.038282    0.575814    11.00000   -1.50000
H11B  2    0.486162    0.027561    0.650234    11.00000   -1.50000
H11C  2    0.493967    0.112647    0.613728    11.00000   -1.50000
AFIX   0
C12   1    0.388452   -0.009120    0.562312    11.00000    0.13552    0.02592 =
         0.04295    0.00455    0.02779    0.02333
AFIX 137
H12A  2    0.362159   -0.004752    0.531069    11.00000   -1.50000
H12B  2    0.388012   -0.063099    0.582682    11.00000   -1.50000
H12C  2    0.418619   -0.001338    0.539368    11.00000   -1.50000
RESI 0

AFIX   0
HKLF 4




REM  IKmjs227_0m_a.res in Pc
REM wR2 = 0.0768, GooF = S = 0.942, Restrained GooF = 0.774 for all data
REM R1 = 0.0323 for 39096 Fo > 4sig(Fo) and 0.0355 for all 41457 data
REM 3041 parameters refined using 48470 restraints

END

WGHT      0.0405      3.3547

REM Highest difference peak  0.782,  deepest hole -0.448,  1-sigma level  0.060
Q1    1   0.3163  0.4859  0.6289  11.00000  0.05    0.78
Q2    1   0.8172  0.0172  0.2796  11.00000  0.05    0.64
Q3    1   0.8928  0.2384  0.3425  11.00000  0.05    0.58
Q4    1   0.3677  0.2919  0.5703  11.00000  0.05    0.52
Q5    1   0.3541  0.2784  0.5706  11.00000  0.05    0.50
Q6    1   0.3935  0.2770  0.5759  11.00000  0.05    0.42
Q7    1   0.9221  0.0141  0.2868  11.00000  0.05    0.42
Q8    1   0.3405  0.2176  0.5727  11.00000  0.05    0.37
Q9    1   0.4214  0.4849  0.6349  11.00000  0.05    0.34
Q10   1   0.8001  0.6818  0.3450  11.00000  0.05    0.31
Q11   1   0.3606  0.7614  0.6156  11.00000  0.05    0.30
Q12   1   0.1390  0.5047  0.5789  11.00000  0.05    0.30
Q13   1   0.1492  0.5394  0.6217  11.00000  0.05    0.29
Q14   1   0.5640  0.8811  0.3807  11.00000  0.05    0.29
Q15   1   0.5961  0.9983  0.5998  11.00000  0.05    0.29
Q16   1   0.4536  0.2728  0.6303  11.00000  0.05    0.28
Q17   1   0.8335  0.2922  0.3334  11.00000  0.05    0.28
Q18   1   0.7148  0.6419  0.3307  11.00000  0.05    0.28
Q19   1   0.7579  0.7878  0.3266  11.00000  0.05    0.28
Q20   1   0.4332  0.8224  0.5808  11.00000  0.05    0.27
Q21   1   0.5097  0.8379  0.5886  11.00000  0.05    0.27
Q22   1   0.4990  0.0766  0.2721  11.00000  0.05    0.27
Q23   1   0.7707  0.2919  0.1888  11.00000  0.05    0.27
Q24   1   0.7641  0.9008  0.4214  11.00000  0.05    0.26
Q25   1   0.5738  0.8692  0.3715  11.00000  0.05    0.26
Q26   1   0.5008  0.2403  0.5693  11.00000  0.05    0.26
Q27   1   0.6023  0.5044  0.6810  11.00000  0.05    0.26
Q28   1   0.5365  0.8566  0.3478  11.00000  0.05    0.26
Q29   1   0.8635  0.1161  0.5257  11.00000  0.05    0.26
Q30   1   0.3009  0.5187  0.7197  11.00000  0.05    0.26
Q31   1   0.5599  0.9527  0.2603  11.00000  0.05    0.25
Q32   1   0.8632  0.3408  0.3419  11.00000  0.05    0.25
Q33   1   0.6663  0.9409  0.5331  11.00000  0.05    0.25
Q34   1  -0.1248  0.7422  0.3016  11.00000  0.05    0.25
Q35   1   0.8895  0.2016  0.4695  11.00000  0.05    0.25
Q36   1   0.8731  0.3159  0.3875  11.00000  0.05    0.25
Q37   1   0.5334  0.6567  0.3655  11.00000  0.05    0.25
Q38   1   0.5378  0.6505  0.3437  11.00000  0.05    0.25
Q39   1   0.8316  0.0003  0.4911  11.00000  0.05    0.24
Q40   1   0.3396  0.3963  0.4217  11.00000  0.05    0.24
;
_shelx_res_checksum              14288
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P21_a
_database_code_depnum_ccdc_archive 'CCDC 1969780'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT341_P21_a               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01703 Ang.  
RESPONSE: Completeness is less than 80% after 0.84 A resolution. Data was not
cut to better describe heavy disorder in anionic part.
;
_vrf_PLAT213_P21_a               
;
PROBLEM: Atom F2_21           has ADP max/min Ratio .....        4.5 prolat
RESPONSE: This is due to disorder of the used anion.
;
_vrf_PLAT029_P21_a               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: Completeness is less than 80% after 0.84 A resolution. Data was not
cut to better describe heavy disorder in anionic part.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H26 Al2 Ca F68 O7'
_chemical_formula_moiety         'C16 Al F36 O4, C24 H8 Al Ca F32 O3, C12 H18'
_chemical_formula_weight         2148.77
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.765(6)
_cell_length_b                   20.654(7)
_cell_length_c                   20.031(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.018(14)
_cell_angle_gamma                90
_cell_volume                     7339(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9702
_cell_measurement_theta_min      4.498
_cell_measurement_theta_max      54.149
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.484876
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            25915
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_theta_min         1.018
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             25915
_reflns_number_gt                19648
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.793
_reflns_Friedel_fraction_full    0.847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX2_2014.11-0'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+66.9813P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         25915
_refine_ls_number_parameters     2475
_refine_ls_number_restraints     35197
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.2002
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   1.15(9)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_21 O 0.477(3) 0.2096(15) 0.449(3) 0.037(2) Uani 0.424(16) 1 d D U P A 2
C1_21 C 0.4505(12) 0.1482(12) 0.4439(10) 0.038(5) Uani 0.424(16) 1 d D U P A 2
C2_21 C 0.4404(16) 0.1295(12) 0.3692(11) 0.058(8) Uani 0.424(16) 1 d D U P A 2
F1_21 F 0.5073(18) 0.1178(19) 0.3438(15) 0.067(9) Uani 0.424(16) 1 d D U P A 2
F2_21 F 0.395(2) 0.0796(17) 0.3598(18) 0.102(14) Uani 0.424(16) 1 d D U P A 2
F3_21 F 0.414(3) 0.1781(19) 0.3309(18) 0.094(14) Uani 0.424(16) 1 d D U P A 2
C3_21 C 0.3747(13) 0.1429(13) 0.4794(12) 0.054(7) Uani 0.424(16) 1 d D U P A 2
F4_21 F 0.383(2) 0.175(2) 0.5370(17) 0.073(13) Uani 0.424(16) 1 d D U P A 2
F5_21 F 0.3184(14) 0.1692(18) 0.4424(17) 0.089(10) Uani 0.424(16) 1 d D U P A 2
F6_21 F 0.3557(19) 0.0826(13) 0.494(2) 0.067(11) Uani 0.424(16) 1 d D U P A 2
C4_21 C 0.5096(15) 0.1017(14) 0.4788(12) 0.062(8) Uani 0.424(16) 1 d D U P A 2
F7_21 F 0.5029(18) 0.1016(18) 0.5452(11) 0.082(10) Uani 0.424(16) 1 d D U P A 2
F8_21 F 0.503(3) 0.0415(14) 0.456(2) 0.124(15) Uani 0.424(16) 1 d D U P A 2
F9_21 F 0.5779(16) 0.123(2) 0.466(2) 0.107(14) Uani 0.424(16) 1 d D U P A 2
C1 C 0.5496(8) 0.6800(6) 0.1579(7) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.4690(8) 0.6757(6) 0.1566(7) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.4362(7) 0.6364(6) 0.2039(7) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.4789(8) 0.5998(6) 0.2499(7) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.5596(7) 0.6028(6) 0.2498(6) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.5934(7) 0.6443(6) 0.2050(6) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.5882(10) 0.7232(8) 0.1089(8) 0.046(4) Uani 1 1 d . . . . .
H7A H 0.625637 0.697998 0.085827 0.069 Uiso 1 1 calc R U . . .
H7B H 0.613318 0.759070 0.133194 0.069 Uiso 1 1 calc R U . . .
H7C H 0.550593 0.740573 0.076106 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4226(10) 0.7155(8) 0.1069(9) 0.047(4) Uani 1 1 d . . . . .
H8A H 0.445714 0.714320 0.063563 0.070 Uiso 1 1 calc R U . . .
H8B H 0.420464 0.760355 0.122630 0.070 Uiso 1 1 calc R U . . .
H8C H 0.371469 0.697739 0.102133 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3504(8) 0.6398(9) 0.2067(10) 0.054(5) Uani 1 1 d . . . . .
H9A H 0.332531 0.681969 0.189942 0.081 Uiso 1 1 calc R U . . .
H9B H 0.336349 0.634344 0.253048 0.081 Uiso 1 1 calc R U . . .
H9C H 0.327299 0.605318 0.178986 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4415(10) 0.5589(8) 0.2999(8) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.393128 0.543110 0.280508 0.073 Uiso 1 1 calc R U . . .
H10B H 0.432811 0.584767 0.339831 0.073 Uiso 1 1 calc R U . . .
H10C H 0.473945 0.521994 0.312318 0.073 Uiso 1 1 calc R U . . .
C11 C 0.6085(10) 0.5681(8) 0.3024(7) 0.046(4) Uani 1 1 d . . . . .
H11A H 0.610731 0.521934 0.291394 0.070 Uiso 1 1 calc R U . . .
H11B H 0.587080 0.573485 0.346135 0.070 Uiso 1 1 calc R U . . .
H11C H 0.659457 0.586408 0.303726 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6782(8) 0.6563(9) 0.2097(10) 0.051(5) Uani 1 1 d . . . . .
H12A H 0.704318 0.616477 0.224074 0.076 Uiso 1 1 calc R U . . .
H12B H 0.689901 0.690771 0.242150 0.076 Uiso 1 1 calc R U . . .
H12C H 0.694791 0.669256 0.165749 0.076 Uiso 1 1 calc R U . . .
C1_19 C 0.0119(9) 0.6802(6) 0.6605(6) 0.031(3) Uani 1 1 d . . . . .
C2_19 C -0.0572(7) 0.6517(7) 0.6748(7) 0.028(3) Uani 1 1 d . . . . .
C3_19 C -0.0571(8) 0.6020(7) 0.7233(7) 0.031(3) Uani 1 1 d . . . . .
C4_19 C 0.0081(8) 0.5799(7) 0.7549(6) 0.029(3) Uani 1 1 d . . . . .
C5_19 C 0.0770(7) 0.6073(6) 0.7401(6) 0.023(3) Uani 1 1 d . . . . .
C6_19 C 0.0790(7) 0.6582(7) 0.6927(6) 0.028(3) Uani 1 1 d . . . . .
C7_19 C 0.0097(12) 0.7359(7) 0.6120(8) 0.053(5) Uani 1 1 d . . . . .
H7A_19 H 0.058155 0.738945 0.590927 0.080 Uiso 1 1 calc R U . . .
H7B_19 H 0.000300 0.776272 0.635935 0.080 Uiso 1 1 calc R U . . .
H7C_19 H -0.030680 0.728861 0.577565 0.080 Uiso 1 1 calc R U . . .
C8_19 C -0.1286(10) 0.6795(10) 0.6445(10) 0.062(5) Uani 1 1 d . . . . .
H8A_19 H -0.129744 0.674032 0.595867 0.093 Uiso 1 1 calc R U . . .
H8B_19 H -0.131073 0.725739 0.655293 0.093 Uiso 1 1 calc R U . . .
H8C_19 H -0.171723 0.657127 0.662440 0.093 Uiso 1 1 calc R U . . .
C9_19 C -0.1324(9) 0.5758(9) 0.7458(9) 0.049(4) Uani 1 1 d . . . . .
H9A_19 H -0.171744 0.583239 0.710466 0.074 Uiso 1 1 calc R U . . .
H9B_19 H -0.145821 0.598132 0.786643 0.074 Uiso 1 1 calc R U . . .
H9C_19 H -0.127754 0.529262 0.754562 0.074 Uiso 1 1 calc R U . . .
C10_19 C 0.0068(11) 0.5277(8) 0.8076(9) 0.056(5) Uani 1 1 d . . . . .
H10A_19 H -0.033931 0.536446 0.837441 0.084 Uiso 1 1 calc R U . . .
H10B_19 H 0.055157 0.527144 0.833485 0.084 Uiso 1 1 calc R U . . .
H10C_19 H -0.001617 0.485536 0.785956 0.084 Uiso 1 1 calc R U . . .
C11_19 C 0.1483(8) 0.5842(9) 0.7784(7) 0.043(4) Uani 1 1 d . . . . .
H11A_19 H 0.191835 0.591499 0.751342 0.064 Uiso 1 1 calc R U . . .
H11B_19 H 0.143897 0.537838 0.788077 0.064 Uiso 1 1 calc R U . . .
H11C_19 H 0.154930 0.608263 0.820441 0.064 Uiso 1 1 calc R U . . .
C12_19 C 0.1530(9) 0.6924(9) 0.6821(9) 0.052(5) Uani 1 1 d . . . . .
H12A_19 H 0.148027 0.718570 0.641336 0.078 Uiso 1 1 calc R U . . .
H12B_19 H 0.192916 0.660148 0.677690 0.078 Uiso 1 1 calc R U . . .
H12C_19 H 0.165780 0.720442 0.720471 0.078 Uiso 1 1 calc R U . . .
C1_18 C 0.7040(6) 0.5214(5) 0.1216(6) 0.026(3) Uani 1 1 d D U . . .
C2_18 C 0.6812(5) 0.4746(5) 0.1652(5) 0.022(2) Uani 1 1 d D U . . .
C3_18 C 0.7321(6) 0.4404(6) 0.2043(6) 0.026(3) Uani 1 1 d D U . . .
H3_18 H 0.715822 0.408495 0.234599 0.031 Uiso 1 1 calc R U . . .
C4_18 C 0.8082(6) 0.4532(6) 0.1989(6) 0.029(3) Uani 1 1 d D U . . .
H4_18 H 0.844844 0.429303 0.224878 0.035 Uiso 1 1 calc R U . . .
C5_18 C 0.8305(7) 0.5005(6) 0.1558(7) 0.033(3) Uani 1 1 d D U . . .
H5_18 H 0.882771 0.509114 0.152791 0.040 Uiso 1 1 calc R U . . .
C6_18 C 0.7788(6) 0.5359(6) 0.1167(6) 0.029(3) Uani 1 1 d D U . . .
H6_18 H 0.794479 0.568956 0.087567 0.034 Uiso 1 1 calc R U . . .
F1_18 F 0.6482(4) 0.5549(4) 0.0872(3) 0.0270(16) Uani 1 1 d D U . . .
F2_18 F 0.6042(4) 0.4656(4) 0.1678(4) 0.0299(17) Uani 1 1 d D U . . .
C1_17 C -0.1142(6) 0.4485(6) 0.6394(6) 0.031(3) Uani 1 1 d D U . . .
C2_17 C -0.1470(6) 0.4932(5) 0.5971(6) 0.029(3) Uani 1 1 d D U . . .
C3_17 C -0.2232(7) 0.4943(7) 0.5818(7) 0.044(4) Uani 1 1 d D U . . .
H3_17 H -0.245582 0.525324 0.551853 0.053 Uiso 1 1 calc R U . . .
C4_17 C -0.2660(8) 0.4474(8) 0.6125(8) 0.049(4) Uani 1 1 d D U . . .
H4_17 H -0.318999 0.446323 0.603641 0.059 Uiso 1 1 calc R U . . .
C5_17 C -0.2324(8) 0.4024(8) 0.6559(8) 0.053(4) Uani 1 1 d D U . . .
H5_17 H -0.263050 0.370968 0.675909 0.063 Uiso 1 1 calc R U . . .
C6_17 C -0.1559(7) 0.4020(7) 0.6706(7) 0.039(3) Uani 1 1 d D U . . .
H6_17 H -0.132907 0.371350 0.700645 0.047 Uiso 1 1 calc R U . . .
F1_17 F -0.0373(4) 0.4532(3) 0.6515(4) 0.0318(18) Uani 1 1 d D U . . .
F2_17 F -0.1012(4) 0.5394(4) 0.5706(4) 0.0327(18) Uani 1 1 d D U . . .
C1_16 C 0.3815(6) 0.4456(6) 0.1624(6) 0.031(3) Uani 1 1 d D U . . .
C2_16 C 0.3429(6) 0.4873(6) 0.1210(6) 0.035(3) Uani 1 1 d D U . . .
C3_16 C 0.2663(7) 0.4815(7) 0.1071(7) 0.047(4) Uani 1 1 d D U . . .
H3_16 H 0.239744 0.510825 0.077941 0.056 Uiso 1 1 calc R U . . .
C4_16 C 0.2298(8) 0.4311(8) 0.1374(8) 0.054(4) Uani 1 1 d D U . . .
H4_16 H 0.177178 0.425145 0.128519 0.064 Uiso 1 1 calc R U . . .
C5_16 C 0.2691(7) 0.3893(8) 0.1805(9) 0.054(4) Uani 1 1 d D U . . .
H5_16 H 0.242576 0.355972 0.201908 0.065 Uiso 1 1 calc R U . . .
C6_16 C 0.3461(7) 0.3949(7) 0.1931(8) 0.045(4) Uani 1 1 d D U . . .
H6_16 H 0.373317 0.365374 0.221554 0.054 Uiso 1 1 calc R U . . .
F1_16 F 0.4578(4) 0.4559(4) 0.1733(4) 0.0307(17) Uani 1 1 d D U . . .
F2_16 F 0.3845(4) 0.5367(4) 0.0944(4) 0.0318(17) Uani 1 1 d D U . . .
C1_15 C 0.2120(6) 0.5254(5) 0.6252(6) 0.025(2) Uani 1 1 d D U . . .
C2_15 C 0.1868(6) 0.4737(5) 0.6615(5) 0.027(3) Uani 1 1 d D U . . .
C3_15 C 0.2353(6) 0.4382(6) 0.7024(6) 0.028(3) Uani 1 1 d D U . . .
H3_15 H 0.217812 0.402728 0.727540 0.034 Uiso 1 1 calc R U . . .
C4_15 C 0.3105(6) 0.4555(7) 0.7058(7) 0.036(3) Uani 1 1 d D U . . .
H4_15 H 0.345476 0.431466 0.733457 0.043 Uiso 1 1 calc R U . . .
C5_15 C 0.3356(7) 0.5078(6) 0.6693(7) 0.035(3) Uani 1 1 d D U . . .
H5_15 H 0.387440 0.519161 0.672319 0.042 Uiso 1 1 calc R U . . .
C6_15 C 0.2861(6) 0.5431(7) 0.6287(7) 0.037(3) Uani 1 1 d D U . . .
H6_15 H 0.303108 0.578956 0.603886 0.044 Uiso 1 1 calc R U . . .
F1_15 F 0.1580(4) 0.5588(4) 0.5876(4) 0.0303(17) Uani 1 1 d D U . . .
F2_15 F 0.1104(4) 0.4623(3) 0.6576(4) 0.0286(17) Uani 1 1 d D U . . .
O1_14 O 0.0950(5) 0.6270(4) 0.4048(5) 0.032(2) Uani 1 1 d D U . . .
C1_14 C 0.1569(6) 0.6656(5) 0.3984(5) 0.029(2) Uani 1 1 d D U . . .
C2_14 C 0.2284(6) 0.6225(6) 0.4079(7) 0.044(3) Uani 1 1 d D U . . .
F1_14 F 0.2352(6) 0.5847(5) 0.3537(5) 0.066(3) Uani 1 1 d D U . . .
F2_14 F 0.2907(4) 0.6571(5) 0.4186(5) 0.061(3) Uani 1 1 d D U . . .
F3_14 F 0.2227(5) 0.5826(5) 0.4608(5) 0.056(3) Uani 1 1 d D U . . .
C3_14 C 0.1586(7) 0.7195(6) 0.4525(6) 0.045(3) Uani 1 1 d D U . . .
F4_14 F 0.0901(5) 0.7450(5) 0.4577(5) 0.051(2) Uani 1 1 d D U . . .
F5_14 F 0.1793(6) 0.6938(5) 0.5128(4) 0.064(3) Uani 1 1 d D U . . .
F6_14 F 0.2062(5) 0.7672(4) 0.4396(5) 0.051(2) Uani 1 1 d D U . . .
C4_14 C 0.1550(6) 0.6963(6) 0.3282(6) 0.041(3) Uani 1 1 d D U . . .
F7_14 F 0.1019(5) 0.7432(5) 0.3248(5) 0.058(3) Uani 1 1 d D U . . .
F8_14 F 0.2207(4) 0.7222(5) 0.3142(4) 0.049(2) Uani 1 1 d D U . . .
F9_14 F 0.1350(6) 0.6543(5) 0.2813(4) 0.057(3) Uani 1 1 d D U . . .
O1_13 O -0.0248(5) 0.5369(4) 0.4139(4) 0.0251(19) Uani 1 1 d D U . . .
C1_13 C -0.0114(6) 0.4740(5) 0.4035(5) 0.028(2) Uani 1 1 d D U . . .
C2_13 C 0.0448(7) 0.4473(5) 0.4590(6) 0.034(3) Uani 1 1 d D U . . .
F1_13 F 0.0217(5) 0.4621(4) 0.5204(4) 0.044(2) Uani 1 1 d D U . . .
F2_13 F 0.0545(6) 0.3840(4) 0.4562(5) 0.056(3) Uani 1 1 d D U . . .
F3_13 F 0.1123(5) 0.4743(5) 0.4547(5) 0.056(3) Uani 1 1 d D U . . .
C3_13 C 0.0224(7) 0.4633(6) 0.3344(6) 0.038(3) Uani 1 1 d D U . . .
F4_13 F -0.0267(5) 0.4798(5) 0.2852(4) 0.050(2) Uani 1 1 d D U . . .
F5_13 F 0.0816(6) 0.5017(6) 0.3271(5) 0.082(4) Uani 1 1 d D U . . .
F6_13 F 0.0434(7) 0.4032(5) 0.3234(5) 0.074(3) Uani 1 1 d D U . . .
C4_13 C -0.0871(7) 0.4373(5) 0.4050(6) 0.036(3) Uani 1 1 d D U . . .
F7_13 F -0.1405(5) 0.4668(6) 0.3682(5) 0.068(3) Uani 1 1 d D U . . .
F8_13 F -0.0832(6) 0.3775(5) 0.3811(8) 0.099(5) Uani 1 1 d D U . . .
F9_13 F -0.1117(7) 0.4352(7) 0.4651(5) 0.086(4) Uani 1 1 d D U . . .
O1_12 O -0.0584(5) 0.6683(4) 0.4282(5) 0.032(2) Uani 1 1 d D U . . .
C1_12 C -0.1157(6) 0.6897(5) 0.3877(5) 0.030(2) Uani 1 1 d D U . . .
C2_12 C -0.1911(6) 0.6712(6) 0.4182(6) 0.039(3) Uani 1 1 d D U . . .
F1_12 F -0.2005(5) 0.7053(5) 0.4746(4) 0.054(2) Uani 1 1 d D U . . .
F2_12 F -0.2509(4) 0.6818(5) 0.3775(4) 0.048(2) Uani 1 1 d D U . . .
F3_12 F -0.1908(5) 0.6091(4) 0.4367(4) 0.050(2) Uani 1 1 d D U . . .
C3_12 C -0.1159(6) 0.6604(6) 0.3169(5) 0.031(3) Uani 1 1 d D U . . .
F4_12 F -0.0450(4) 0.6552(5) 0.2984(4) 0.046(2) Uani 1 1 d D U . . .
F5_12 F -0.1450(5) 0.6010(4) 0.3140(4) 0.043(2) Uani 1 1 d D U . . .
F6_12 F -0.1543(4) 0.6956(4) 0.2710(4) 0.0358(19) Uani 1 1 d D U . . .
C4_12 C -0.1100(6) 0.7642(5) 0.3829(6) 0.038(3) Uani 1 1 d D U . . .
F7_12 F -0.0538(5) 0.7808(4) 0.3445(5) 0.051(2) Uani 1 1 d D U . . .
F8_12 F -0.1723(5) 0.7928(4) 0.3576(5) 0.052(2) Uani 1 1 d D U . . .
F9_12 F -0.0933(6) 0.7896(4) 0.4429(5) 0.056(3) Uani 1 1 d D U . . .
O1_11 O 0.4861(5) 0.5233(4) -0.0902(5) 0.036(2) Uani 1 1 d D U . . .
C1_11 C 0.4858(6) 0.4583(5) -0.0819(5) 0.028(2) Uani 1 1 d D U . . .
C2_11 C 0.5143(7) 0.4263(6) -0.1454(6) 0.038(3) Uani 1 1 d D U . . .
F1_11 F 0.5890(5) 0.4301(6) -0.1471(5) 0.073(3) Uani 1 1 d D U . . .
F2_11 F 0.4967(7) 0.3622(5) -0.1482(5) 0.070(3) Uani 1 1 d D U . . .
F3_11 F 0.4841(5) 0.4537(4) -0.2010(4) 0.043(2) Uani 1 1 d D U . . .
C3_11 C 0.4032(7) 0.4356(6) -0.0720(6) 0.040(3) Uani 1 1 d D U . . .
F4_11 F 0.3712(5) 0.4756(5) -0.0290(4) 0.057(3) Uani 1 1 d D U . . .
F5_11 F 0.3617(5) 0.4401(5) -0.1285(4) 0.050(2) Uani 1 1 d D U . . .
F6_11 F 0.3995(6) 0.3774(5) -0.0463(6) 0.064(3) Uani 1 1 d D U . . .
C4_11 C 0.5366(6) 0.4373(5) -0.0204(6) 0.033(3) Uani 1 1 d D U . . .
F7_11 F 0.5060(5) 0.4548(4) 0.0372(4) 0.0363(18) Uani 1 1 d D U . . .
F8_11 F 0.5489(5) 0.3737(4) -0.0172(4) 0.045(2) Uani 1 1 d D U . . .
F9_11 F 0.6037(4) 0.4671(4) -0.0201(5) 0.046(2) Uani 1 1 d D U . . .
O1_10 O 0.6064(5) 0.6139(5) -0.0676(5) 0.034(2) Uani 1 1 d D U . . .
C1_10 C 0.6626(6) 0.6384(5) -0.1047(5) 0.030(2) Uani 1 1 d D U . . .
C2_10 C 0.6559(7) 0.7131(6) -0.1090(6) 0.043(3) Uani 1 1 d D U . . .
F1_10 F 0.6027(5) 0.7298(5) -0.1551(5) 0.051(2) Uani 1 1 d D U . . .
F2_10 F 0.7205(5) 0.7404(5) -0.1257(6) 0.070(3) Uani 1 1 d D U . . .
F3_10 F 0.6391(6) 0.7379(5) -0.0502(5) 0.066(3) Uani 1 1 d D U . . .
C3_10 C 0.7379(6) 0.6194(6) -0.0676(6) 0.032(3) Uani 1 1 d D U . . .
F4_10 F 0.7385(4) 0.5575(4) -0.0496(4) 0.0411(19) Uani 1 1 d D U . . .
F5_10 F 0.7506(5) 0.6535(4) -0.0120(4) 0.045(2) Uani 1 1 d D U . . .
F6_10 F 0.7968(4) 0.6285(5) -0.1056(4) 0.056(3) Uani 1 1 d D U . . .
C4_10 C 0.6580(7) 0.6091(6) -0.1755(6) 0.042(3) Uani 1 1 d D U . . .
F7_10 F 0.6842(6) 0.5483(5) -0.1747(5) 0.064(3) Uani 1 1 d D U . . .
F8_10 F 0.6982(5) 0.6444(6) -0.2177(4) 0.064(3) Uani 1 1 d D U . . .
F9_10 F 0.5870(5) 0.6074(5) -0.1999(5) 0.060(3) Uani 1 1 d D U . . .
O1_9 O 0.4571(4) 0.6592(4) -0.0900(4) 0.028(2) Uani 1 1 d D U . . .
C1_9 C 0.3935(6) 0.6790(5) -0.1231(5) 0.027(2) Uani 1 1 d D U . . .
C2_9 C 0.3973(6) 0.6639(6) -0.1988(6) 0.035(3) Uani 1 1 d D U . . .
F1_9 F 0.4467(4) 0.7033(4) -0.2264(4) 0.042(2) Uani 1 1 d D U . . .
F2_9 F 0.3316(4) 0.6704(5) -0.2330(4) 0.048(2) Uani 1 1 d D U . . .
F3_9 F 0.4218(5) 0.6033(4) -0.2079(4) 0.046(2) Uani 1 1 d D U . . .
C3_9 C 0.3228(6) 0.6463(6) -0.0958(6) 0.035(3) Uani 1 1 d D U . . .
F4_9 F 0.3302(5) 0.6405(5) -0.0298(4) 0.055(3) Uani 1 1 d D U . . .
F5_9 F 0.3147(5) 0.5860(4) -0.1195(5) 0.047(2) Uani 1 1 d D U . . .
F6_9 F 0.2591(4) 0.6778(4) -0.1112(4) 0.042(2) Uani 1 1 d D U . . .
C4_9 C 0.3870(6) 0.7531(5) -0.1135(6) 0.035(3) Uani 1 1 d D U . . .
F7_9 F 0.3669(5) 0.7668(4) -0.0520(4) 0.048(2) Uani 1 1 d D U . . .
F8_9 F 0.3355(5) 0.7803(4) -0.1564(4) 0.048(2) Uani 1 1 d D U . . .
F9_9 F 0.4519(4) 0.7828(4) -0.1227(5) 0.048(2) Uani 1 1 d D U . . .
O1_8 O 0.3877(5) 0.3209(5) 0.4377(5) 0.041(3) Uani 1 1 d D U . . .
C1_8 C 0.3329(6) 0.3651(6) 0.4387(6) 0.038(3) Uani 1 1 d D U . . .
C2_8 C 0.3659(8) 0.4306(6) 0.4140(7) 0.060(4) Uani 1 1 d D U . . .
F1_8 F 0.3663(7) 0.4273(5) 0.3460(5) 0.072(3) Uani 1 1 d D U . . .
F2_8 F 0.3249(7) 0.4805(5) 0.4305(7) 0.084(4) Uani 1 1 d D U . . .
F3_8 F 0.4348(5) 0.4416(5) 0.4435(5) 0.060(3) Uani 1 1 d D U . . .
C3_8 C 0.3005(7) 0.3742(7) 0.5093(6) 0.052(3) Uani 1 1 d D U . . .
F4_8 F 0.2956(5) 0.3160(5) 0.5384(5) 0.058(3) Uani 1 1 d D U . . .
F5_8 F 0.3517(7) 0.4101(6) 0.5479(6) 0.081(3) Uani 1 1 d D U . . .
F6_8 F 0.2355(6) 0.4041(6) 0.5080(6) 0.079(4) Uani 1 1 d D U . . .
C4_8 C 0.2662(7) 0.3445(7) 0.3906(7) 0.059(4) Uani 1 1 d D U . . .
F7_8 F 0.2226(6) 0.3021(6) 0.4224(7) 0.089(4) Uani 1 1 d D U . . .
F8_8 F 0.2242(6) 0.3971(7) 0.3718(6) 0.092(4) Uani 1 1 d D U . . .
F9_8 F 0.2916(6) 0.3184(5) 0.3354(5) 0.063(3) Uani 1 1 d D U . . .
O1_7 O 0.479(2) 0.2118(11) 0.4499(19) 0.037(2) Uani 0.576(16) 1 d D U P A 1
C1_7 C 0.4458(10) 0.1540(9) 0.4399(8) 0.032(4) Uani 0.576(16) 1 d D U P A 1
C2_7 C 0.4116(10) 0.1287(9) 0.5045(8) 0.032(4) Uani 0.576(16) 1 d D U P A 1
F1_7 F 0.4642(9) 0.1089(10) 0.5486(8) 0.046(5) Uani 0.576(16) 1 d D U P A 1
F2_7 F 0.3672(17) 0.0768(12) 0.4935(13) 0.075(10) Uani 0.576(16) 1 d D U P A 1
F3_7 F 0.3722(16) 0.1736(13) 0.5340(12) 0.054(7) Uani 0.576(16) 1 d D U P A 1
C3_7 C 0.3802(11) 0.1586(9) 0.3859(9) 0.049(5) Uani 0.576(16) 1 d D U P A 1
F4_7 F 0.4005(15) 0.1961(11) 0.3358(11) 0.054(6) Uani 0.576(16) 1 d D U P A 1
F5_7 F 0.3176(10) 0.1853(10) 0.4090(10) 0.059(5) Uani 0.576(16) 1 d D U P A 1
F6_7 F 0.3593(15) 0.1011(9) 0.3616(14) 0.073(7) Uani 0.576(16) 1 d D U P A 1
C4_7 C 0.5046(11) 0.1043(8) 0.4176(11) 0.050(5) Uani 0.576(16) 1 d D U P A 1
F7_7 F 0.5202(18) 0.1169(17) 0.3542(12) 0.093(10) Uani 0.576(16) 1 d D U P A 1
F8_7 F 0.4800(12) 0.0436(8) 0.4223(15) 0.088(10) Uani 0.576(16) 1 d D U P A 1
F9_7 F 0.5687(10) 0.1084(10) 0.4544(13) 0.053(5) Uani 0.576(16) 1 d D U P A 1
O1_6 O 0.4689(5) 0.3013(5) 0.5583(4) 0.028(2) Uani 1 1 d D U . . .
C1_6 C 0.5047(6) 0.3078(5) 0.6182(5) 0.025(2) Uani 1 1 d D U . . .
C2_6 C 0.4508(7) 0.2819(6) 0.6710(6) 0.038(3) Uani 1 1 d D U . . .
F1_6 F 0.4434(6) 0.2183(4) 0.6663(5) 0.062(3) Uani 1 1 d D U . . .
F2_6 F 0.4757(5) 0.2954(5) 0.7332(4) 0.054(2) Uani 1 1 d D U . . .
F3_6 F 0.3826(4) 0.3068(4) 0.6625(4) 0.047(2) Uani 1 1 d D U . . .
C3_6 C 0.5245(7) 0.3794(5) 0.6344(6) 0.036(3) Uani 1 1 d D U . . .
F4_6 F 0.5518(4) 0.4078(4) 0.5811(4) 0.0357(18) Uani 1 1 d D U . . .
F5_6 F 0.4663(5) 0.4122(4) 0.6542(5) 0.050(2) Uani 1 1 d D U . . .
F6_6 F 0.5781(5) 0.3859(5) 0.6853(4) 0.049(2) Uani 1 1 d D U . . .
C4_6 C 0.5782(6) 0.2683(6) 0.6228(6) 0.038(3) Uani 1 1 d D U . . .
F7_6 F 0.6323(4) 0.2968(5) 0.5903(4) 0.049(2) Uani 1 1 d D U . . .
F8_6 F 0.6060(6) 0.2570(6) 0.6836(5) 0.068(3) Uani 1 1 d D U . . .
F9_6 F 0.5679(6) 0.2109(5) 0.5923(6) 0.075(3) Uani 1 1 d D U . . .
O1_5 O 0.5492(4) 0.3292(5) 0.4463(4) 0.028(2) Uani 1 1 d D U . . .
C1_5 C 0.6001(6) 0.3363(5) 0.3984(5) 0.029(2) Uani 1 1 d D U . . .
C2_5 C 0.6494(7) 0.3957(6) 0.4168(6) 0.045(3) Uani 1 1 d D U . . .
F1_5 F 0.6986(5) 0.3823(6) 0.4685(4) 0.065(3) Uani 1 1 d D U . . .
F2_5 F 0.6894(6) 0.4163(5) 0.3653(5) 0.066(3) Uani 1 1 d D U . . .
F3_5 F 0.6086(6) 0.4448(4) 0.4369(5) 0.062(3) Uani 1 1 d D U . . .
C3_5 C 0.5590(6) 0.3479(6) 0.3289(6) 0.033(3) Uani 1 1 d D U . . .
F4_5 F 0.5019(4) 0.3077(4) 0.3187(4) 0.0376(19) Uani 1 1 d D U . . .
F5_5 F 0.5319(6) 0.4082(4) 0.3238(5) 0.055(2) Uani 1 1 d D U . . .
F6_5 F 0.6046(5) 0.3397(5) 0.2781(4) 0.048(2) Uani 1 1 d D U . . .
C4_5 C 0.6507(7) 0.2750(6) 0.3951(7) 0.048(3) Uani 1 1 d D U . . .
F7_5 F 0.6152(5) 0.2277(4) 0.3612(5) 0.053(2) Uani 1 1 d D U . . .
F8_5 F 0.7152(5) 0.2865(6) 0.3660(6) 0.072(3) Uani 1 1 d D U . . .
F9_5 F 0.6686(6) 0.2531(6) 0.4568(5) 0.071(3) Uani 1 1 d D U . . .
O1_4 O 0.0943(4) 0.8274(4) 0.0667(4) 0.0259(19) Uani 1 1 d D U . . .
C1_4 C 0.1660(5) 0.8391(5) 0.0884(5) 0.022(2) Uani 1 1 d D U . . .
C2_4 C 0.1911(6) 0.7953(5) 0.1482(6) 0.029(2) Uani 1 1 d D U . . .
F1_4 F 0.2075(4) 0.7349(3) 0.1282(4) 0.0389(19) Uani 1 1 d D U . . .
F2_4 F 0.2504(4) 0.8160(4) 0.1850(4) 0.040(2) Uani 1 1 d D U . . .
F3_4 F 0.1339(4) 0.7869(4) 0.1895(4) 0.042(2) Uani 1 1 d D U . . .
C3_4 C 0.1705(6) 0.9116(5) 0.1129(6) 0.031(3) Uani 1 1 d D U . . .
F4_4 F 0.1339(4) 0.9500(4) 0.0693(4) 0.0386(19) Uani 1 1 d D U . . .
F5_4 F 0.1397(5) 0.9170(4) 0.1715(4) 0.046(2) Uani 1 1 d D U . . .
F6_4 F 0.2422(4) 0.9312(4) 0.1207(5) 0.047(2) Uani 1 1 d D U . . .
C4_4 C 0.2222(6) 0.8290(6) 0.0323(6) 0.032(3) Uani 1 1 d D U . . .
F7_4 F 0.2165(5) 0.8775(4) -0.0124(4) 0.047(2) Uani 1 1 d D U . . .
F8_4 F 0.2932(4) 0.8243(4) 0.0563(4) 0.042(2) Uani 1 1 d D U . . .
F9_4 F 0.2041(4) 0.7747(4) -0.0013(4) 0.043(2) Uani 1 1 d D U . . .
O1_3 O 0.0518(5) 0.6970(4) 0.0599(4) 0.0234(18) Uani 1 1 d D U . . .
C1_3 C 0.0457(6) 0.6326(5) 0.0521(5) 0.027(2) Uani 1 1 d D U . . .
C2_3 C -0.0335(7) 0.6137(6) 0.0244(7) 0.048(3) Uani 1 1 d D U . . .
F1_3 F -0.0835(5) 0.6206(5) 0.0733(7) 0.082(4) Uani 1 1 d D U . . .
F2_3 F -0.0412(5) 0.5527(4) 0.0060(5) 0.060(3) Uani 1 1 d D U . . .
F3_3 F -0.0592(6) 0.6539(5) -0.0228(6) 0.081(4) Uani 1 1 d D U . . .
C3_3 C 0.1048(7) 0.6082(6) 0.0033(6) 0.038(3) Uani 1 1 d D U . . .
F4_3 F 0.1708(5) 0.6340(5) 0.0167(6) 0.065(3) Uani 1 1 d D U . . .
F5_3 F 0.0835(7) 0.6242(6) -0.0593(5) 0.080(4) Uani 1 1 d D U . . .
F6_3 F 0.1125(6) 0.5439(4) 0.0043(5) 0.057(3) Uani 1 1 d D U . . .
C4_3 C 0.0612(7) 0.5996(6) 0.1213(6) 0.040(3) Uani 1 1 d D U . . .
F7_3 F 0.1350(5) 0.6015(5) 0.1392(5) 0.057(2) Uani 1 1 d D U . . .
F8_3 F 0.0421(6) 0.5375(4) 0.1212(5) 0.058(3) Uani 1 1 d D U . . .
F9_3 F 0.0269(7) 0.6298(5) 0.1686(5) 0.069(3) Uani 1 1 d D U . . .
O1_2 O -0.0587(4) 0.7980(4) 0.0499(4) 0.0236(18) Uani 1 1 d D U . . .
C1_2 C -0.1049(5) 0.8249(5) 0.0940(5) 0.027(2) Uani 1 1 d D U . . .
C2_2 C -0.1166(6) 0.8976(5) 0.0775(5) 0.029(2) Uani 1 1 d D U . . .
F1_2 F -0.1619(4) 0.9056(4) 0.0223(4) 0.0394(19) Uani 1 1 d D U . . .
F2_2 F -0.1494(5) 0.9294(4) 0.1268(4) 0.041(2) Uani 1 1 d D U . . .
F3_2 F -0.0514(4) 0.9266(4) 0.0673(4) 0.0352(18) Uani 1 1 d D U . . .
C3_2 C -0.0715(6) 0.8189(6) 0.1674(5) 0.032(3) Uani 1 1 d D U . . .
F4_2 F -0.0417(5) 0.7608(4) 0.1768(4) 0.043(2) Uani 1 1 d D U . . .
F5_2 F -0.0184(4) 0.8623(4) 0.1805(4) 0.0389(19) Uani 1 1 d D U . . .
F6_2 F -0.1250(5) 0.8260(4) 0.2128(4) 0.047(2) Uani 1 1 d D U . . .
C4_2 C -0.1826(6) 0.7896(6) 0.0871(6) 0.038(3) Uani 1 1 d D U . . .
F7_2 F -0.1779(5) 0.7311(4) 0.1149(5) 0.053(2) Uani 1 1 d D U . . .
F8_2 F -0.2373(4) 0.8228(5) 0.1157(5) 0.056(3) Uani 1 1 d D U . . .
F9_2 F -0.2049(4) 0.7814(4) 0.0233(5) 0.046(2) Uani 1 1 d D U . . .
O1_1 O 0.0331(4) 0.7719(4) -0.0559(4) 0.0213(17) Uani 1 1 d D U . . .
C1_1 C 0.0154(5) 0.8004(5) -0.1144(5) 0.023(2) Uani 1 1 d D U . . .
C2_1 C -0.0596(6) 0.7728(5) -0.1459(5) 0.031(3) Uani 1 1 d D U . . .
F1_1 F -0.0515(5) 0.7121(4) -0.1668(5) 0.051(2) Uani 1 1 d D U . . .
F2_1 F -0.0885(5) 0.8072(5) -0.1970(4) 0.052(2) Uani 1 1 d D U . . .
F3_1 F -0.1118(4) 0.7710(4) -0.1000(4) 0.044(2) Uani 1 1 d D U . . .
C3_1 C 0.0081(6) 0.8754(5) -0.1075(5) 0.027(2) Uani 1 1 d D U . . .
F4_1 F 0.0630(4) 0.8985(4) -0.0675(4) 0.0328(17) Uani 1 1 d D U . . .
F5_1 F -0.0567(4) 0.8913(4) -0.0803(4) 0.0343(18) Uani 1 1 d D U . . .
F6_1 F 0.0088(5) 0.9062(4) -0.1663(4) 0.0372(19) Uani 1 1 d D U . . .
C4_1 C 0.0802(6) 0.7856(5) -0.1624(5) 0.031(3) Uani 1 1 d D U . . .
F7_1 F 0.1416(4) 0.8194(4) -0.1447(4) 0.042(2) Uani 1 1 d D U . . .
F8_1 F 0.0606(5) 0.7989(4) -0.2258(4) 0.044(2) Uani 1 1 d D U . . .
F9_1 F 0.0984(5) 0.7230(4) -0.1604(4) 0.043(2) Uani 1 1 d D U . . .
Ca1 Ca 0.51794(13) 0.55035(12) 0.12317(12) 0.0207(5) Uani 1 1 d . . . . .
F1 F 0.5079(4) 0.5939(4) 0.0240(3) 0.0280(16) Uani 1 1 d . . . . .
Ca2 Ca 0.02650(13) 0.55145(12) 0.61621(12) 0.0203(5) Uani 1 1 d . . . . .
Al4 Al 0.02991(19) 0.77371(16) 0.03038(17) 0.0176(7) Uani 1 1 d . . . . .
Al1 Al 0.51407(19) 0.59805(17) -0.06099(18) 0.0193(7) Uani 1 1 d . . . . .
Al2 Al 0.01141(19) 0.61117(18) 0.43743(18) 0.0197(8) Uani 1 1 d . . . . .
Al3 Al 0.47093(19) 0.29039(18) 0.47271(19) 0.0210(8) Uani 1 1 d . . . . .
F2 F 0.0269(4) 0.6061(4) 0.5225(3) 0.0265(16) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1_21 0.052(6) 0.016(4) 0.044(6) -0.008(4) 0.014(5) -0.006(4)
C1_21 0.057(12) 0.027(9) 0.030(11) -0.012(9) -0.001(9) -0.012(8)
C2_21 0.11(2) 0.041(15) 0.022(12) -0.005(10) 0.003(11) -0.035(13)
F1_21 0.12(2) 0.05(2) 0.029(14) -0.011(12) 0.019(13) -0.037(14)
F2_21 0.18(3) 0.09(2) 0.037(17) -0.040(18) 0.03(2) -0.09(2)
F3_21 0.13(3) 0.10(3) 0.05(2) 0.03(2) -0.019(19) -0.033(19)
C3_21 0.055(12) 0.056(15) 0.050(15) -0.027(12) -0.002(10) -0.029(11)
F4_21 0.07(2) 0.10(2) 0.055(17) -0.044(18) 0.029(14) -0.059(18)
F5_21 0.047(13) 0.11(2) 0.11(2) -0.003(19) -0.003(14) -0.017(14)
F6_21 0.031(14) 0.049(13) 0.12(3) -0.030(14) 0.029(15) -0.016(10)
C4_21 0.086(16) 0.061(13) 0.040(12) -0.002(12) 0.006(14) 0.022(14)
F7_21 0.07(2) 0.14(3) 0.040(11) -0.004(13) -0.001(13) 0.04(2)
F8_21 0.21(4) 0.054(14) 0.11(3) -0.008(15) 0.01(3) 0.041(17)
F9_21 0.075(16) 0.15(3) 0.10(3) 0.03(3) 0.019(18) 0.028(19)
C1 0.037(8) 0.018(6) 0.026(7) -0.005(5) 0.005(6) -0.008(5)
C2 0.038(8) 0.021(7) 0.029(8) -0.006(6) 0.000(6) 0.008(6)
C3 0.021(7) 0.028(7) 0.033(8) -0.009(6) 0.004(5) 0.004(5)
C4 0.035(7) 0.016(6) 0.034(8) -0.005(6) 0.008(6) -0.002(5)
C5 0.036(7) 0.022(6) 0.018(6) -0.010(5) 0.002(5) 0.001(6)
C6 0.015(6) 0.032(7) 0.024(7) -0.005(5) 0.003(5) 0.000(5)
C7 0.067(11) 0.035(8) 0.037(9) 0.008(7) 0.024(8) -0.005(8)
C8 0.054(10) 0.034(9) 0.052(10) 0.009(7) -0.005(8) 0.007(7)
C9 0.026(8) 0.066(12) 0.072(13) -0.017(10) 0.011(8) 0.001(8)
C10 0.067(11) 0.046(10) 0.035(9) 0.003(7) 0.026(8) -0.009(8)
C11 0.059(10) 0.053(10) 0.026(8) -0.002(7) -0.017(7) 0.004(8)
C12 0.019(7) 0.054(10) 0.079(13) -0.027(9) -0.003(7) -0.007(7)
C1_19 0.065(10) 0.012(6) 0.017(7) -0.001(5) 0.006(6) -0.007(6)
C2_19 0.026(7) 0.032(7) 0.026(7) -0.008(6) -0.003(5) 0.003(6)
C3_19 0.032(7) 0.035(8) 0.027(7) -0.010(6) 0.006(6) -0.001(6)
C4_19 0.044(8) 0.035(8) 0.010(6) -0.007(5) 0.004(6) -0.008(6)
C5_19 0.029(7) 0.024(6) 0.015(6) -0.007(5) -0.007(5) 0.000(5)
C6_19 0.031(7) 0.033(7) 0.020(7) -0.007(6) 0.004(5) -0.011(6)
C7_19 0.101(15) 0.028(8) 0.032(9) 0.002(7) 0.009(9) 0.003(9)
C8_19 0.054(11) 0.066(13) 0.064(13) -0.008(10) -0.013(9) 0.006(9)
C9_19 0.039(9) 0.059(11) 0.050(10) -0.015(8) 0.008(8) -0.011(8)
C10_19 0.083(13) 0.037(9) 0.047(10) 0.017(8) 0.001(9) -0.018(9)
C11_19 0.033(8) 0.067(11) 0.026(8) -0.014(7) -0.014(6) 0.011(7)
C12_19 0.048(10) 0.058(11) 0.050(11) -0.010(8) 0.017(8) -0.024(8)
C1_18 0.020(5) 0.027(6) 0.030(7) -0.003(5) -0.001(5) 0.000(4)
C2_18 0.013(5) 0.027(6) 0.025(6) -0.001(4) 0.003(4) 0.000(4)
C3_18 0.023(5) 0.026(6) 0.028(7) 0.002(5) -0.001(5) 0.000(5)
C4_18 0.022(5) 0.032(7) 0.033(7) 0.001(5) -0.006(5) 0.002(5)
C5_18 0.022(6) 0.036(7) 0.041(8) 0.000(5) -0.002(5) -0.001(5)
C6_18 0.018(5) 0.036(7) 0.034(7) 0.008(5) 0.007(5) 0.000(5)
F1_18 0.016(3) 0.043(4) 0.022(4) 0.004(3) 0.004(3) 0.001(3)
F2_18 0.016(3) 0.037(4) 0.036(4) 0.007(3) -0.002(3) 0.000(3)
C1_17 0.029(5) 0.028(6) 0.035(7) -0.005(5) 0.002(5) -0.009(5)
C2_17 0.027(5) 0.030(6) 0.031(7) -0.006(5) 0.002(5) -0.007(5)
C3_17 0.026(6) 0.056(9) 0.050(9) -0.001(7) -0.003(6) -0.008(6)
C4_17 0.032(7) 0.068(10) 0.048(9) -0.004(7) -0.003(6) -0.023(7)
C5_17 0.043(7) 0.065(11) 0.050(10) 0.003(7) 0.009(7) -0.027(7)
C6_17 0.043(7) 0.039(8) 0.034(8) -0.004(6) 0.001(6) -0.019(6)
F1_17 0.027(4) 0.025(4) 0.044(5) 0.007(3) 0.000(3) -0.006(3)
F2_17 0.022(4) 0.031(4) 0.045(5) 0.004(3) -0.002(3) -0.005(3)
C1_16 0.020(5) 0.035(7) 0.037(7) -0.008(5) 0.002(5) -0.008(5)
C2_16 0.022(5) 0.043(7) 0.039(8) -0.004(5) 0.000(5) -0.006(5)
C3_16 0.028(6) 0.060(9) 0.051(10) 0.000(7) -0.013(6) -0.007(6)
C4_16 0.029(7) 0.067(10) 0.065(11) -0.005(8) -0.001(7) -0.018(7)
C5_16 0.038(7) 0.059(10) 0.066(11) 0.007(8) 0.011(7) -0.021(7)
C6_16 0.039(7) 0.043(8) 0.052(9) -0.005(7) 0.000(6) -0.018(6)
F1_16 0.018(3) 0.031(4) 0.043(5) 0.007(4) 0.001(3) -0.006(3)
F2_16 0.022(4) 0.036(4) 0.038(5) -0.001(3) 0.003(3) -0.002(3)
C1_15 0.019(5) 0.030(6) 0.027(7) -0.004(5) 0.002(4) 0.005(4)
C2_15 0.020(5) 0.031(6) 0.029(7) -0.002(5) -0.002(5) -0.004(4)
C3_15 0.024(5) 0.033(7) 0.027(7) 0.000(5) 0.002(5) 0.004(5)
C4_15 0.019(5) 0.045(8) 0.043(8) -0.001(6) -0.002(5) 0.007(5)
C5_15 0.016(6) 0.048(8) 0.042(8) -0.008(6) 0.002(5) 0.000(5)
C6_15 0.017(5) 0.043(8) 0.051(9) -0.002(6) 0.006(5) 0.002(5)
F1_15 0.019(3) 0.041(4) 0.031(4) 0.010(3) 0.008(3) 0.002(3)
F2_15 0.020(3) 0.025(4) 0.041(5) 0.004(3) 0.001(3) -0.001(3)
O1_14 0.021(4) 0.034(5) 0.043(6) -0.007(4) 0.010(4) -0.003(4)
C1_14 0.020(5) 0.041(6) 0.027(6) 0.001(5) 0.003(5) -0.007(4)
C2_14 0.022(6) 0.063(9) 0.047(8) 0.013(5) -0.002(6) 0.003(5)
F1_14 0.051(6) 0.070(7) 0.079(7) -0.003(5) 0.020(5) 0.011(5)
F2_14 0.023(4) 0.078(7) 0.083(7) 0.029(6) 0.000(4) -0.009(4)
F3_14 0.040(5) 0.067(6) 0.062(6) 0.026(5) 0.004(4) 0.007(4)
C3_14 0.042(7) 0.052(8) 0.041(7) -0.007(6) 0.008(6) -0.019(5)
F4_14 0.043(5) 0.061(6) 0.051(6) -0.012(5) 0.017(4) -0.011(4)
F5_14 0.069(7) 0.084(8) 0.038(5) 0.004(5) -0.005(5) -0.032(6)
F6_14 0.047(5) 0.051(5) 0.055(6) -0.006(4) 0.006(4) -0.026(4)
C4_14 0.024(6) 0.057(8) 0.041(7) 0.007(5) -0.001(5) -0.008(5)
F7_14 0.040(5) 0.059(6) 0.075(7) 0.023(5) 0.005(5) 0.011(4)
F8_14 0.030(4) 0.079(7) 0.038(5) 0.013(5) 0.009(4) -0.010(4)
F9_14 0.063(6) 0.078(7) 0.030(5) -0.007(4) 0.007(4) -0.015(5)
O1_13 0.023(4) 0.020(4) 0.031(5) -0.001(3) -0.004(4) 0.001(3)
C1_13 0.029(6) 0.028(5) 0.028(6) 0.000(5) 0.004(4) 0.003(4)
C2_13 0.042(6) 0.031(6) 0.028(6) -0.005(5) -0.005(5) 0.009(5)
F1_13 0.063(6) 0.040(5) 0.029(4) -0.001(4) -0.002(4) 0.013(4)
F2_13 0.083(7) 0.030(4) 0.054(6) 0.001(4) -0.009(5) 0.022(4)
F3_13 0.032(4) 0.073(7) 0.063(6) 0.012(5) -0.017(4) 0.003(4)
C3_13 0.039(7) 0.045(7) 0.030(6) -0.013(6) 0.000(5) 0.001(5)
F4_13 0.057(5) 0.066(6) 0.028(4) -0.007(4) -0.001(4) 0.011(5)
F5_13 0.059(6) 0.137(10) 0.054(7) -0.034(7) 0.030(5) -0.043(7)
F6_13 0.121(10) 0.057(6) 0.045(6) -0.010(5) 0.009(6) 0.034(6)
C4_13 0.043(7) 0.027(6) 0.037(7) -0.007(5) -0.001(5) -0.010(5)
F7_13 0.032(5) 0.095(8) 0.075(7) 0.022(6) -0.011(5) -0.016(5)
F8_13 0.055(7) 0.040(6) 0.201(15) -0.044(7) 0.016(8) -0.015(5)
F9_13 0.085(8) 0.136(11) 0.040(5) -0.013(6) 0.020(5) -0.070(8)
O1_12 0.028(5) 0.034(5) 0.034(5) -0.004(4) -0.009(4) 0.008(4)
C1_12 0.026(5) 0.030(6) 0.034(6) 0.002(5) -0.003(4) 0.007(5)
C2_12 0.033(6) 0.048(7) 0.036(7) 0.000(6) 0.004(5) 0.003(6)
F1_12 0.054(6) 0.069(6) 0.040(5) -0.005(4) 0.013(4) 0.013(5)
F2_12 0.023(4) 0.078(7) 0.045(5) 0.011(5) 0.006(3) 0.009(4)
F3_12 0.056(6) 0.051(5) 0.045(5) 0.009(4) 0.017(4) -0.003(4)
C3_12 0.018(5) 0.042(6) 0.033(6) 0.004(5) -0.004(5) 0.003(5)
F4_12 0.028(4) 0.078(6) 0.031(5) -0.010(4) 0.007(3) 0.010(4)
F5_12 0.044(5) 0.045(5) 0.039(5) -0.004(4) -0.010(4) -0.004(4)
F6_12 0.033(4) 0.052(5) 0.022(4) 0.005(3) -0.006(3) 0.001(4)
C4_12 0.032(6) 0.033(6) 0.049(7) 0.003(5) -0.004(5) 0.007(5)
F7_12 0.041(5) 0.040(5) 0.073(6) 0.008(5) 0.004(4) -0.004(4)
F8_12 0.045(5) 0.050(6) 0.059(6) 0.008(5) -0.001(4) 0.026(4)
F9_12 0.076(7) 0.034(5) 0.055(5) -0.012(4) -0.016(5) 0.010(5)
O1_11 0.040(6) 0.025(4) 0.041(6) -0.002(4) -0.015(4) -0.002(4)
C1_11 0.031(6) 0.023(5) 0.029(6) -0.001(5) -0.004(4) 0.005(5)
C2_11 0.039(6) 0.051(7) 0.025(6) -0.005(5) 0.002(5) 0.001(6)
F1_11 0.040(5) 0.123(10) 0.057(7) -0.008(7) 0.018(5) 0.012(5)
F2_11 0.109(9) 0.051(5) 0.051(6) -0.015(5) 0.008(6) 0.011(5)
F3_11 0.053(5) 0.055(5) 0.019(4) -0.008(4) -0.002(4) 0.002(4)
C3_11 0.037(6) 0.047(7) 0.036(7) -0.005(6) 0.000(5) -0.003(6)
F4_11 0.046(5) 0.091(7) 0.033(5) -0.015(5) 0.006(4) 0.007(5)
F5_11 0.034(5) 0.080(7) 0.036(5) -0.003(4) 0.000(4) -0.008(4)
F6_11 0.056(6) 0.051(5) 0.084(8) 0.009(5) 0.003(5) -0.019(5)
C4_11 0.037(6) 0.034(6) 0.027(6) 0.001(5) 0.000(5) 0.003(5)
F7_11 0.055(5) 0.030(4) 0.024(4) 0.000(3) -0.001(3) 0.008(4)
F8_11 0.063(6) 0.026(4) 0.046(5) -0.001(4) -0.004(4) 0.011(4)
F9_11 0.035(4) 0.051(5) 0.051(6) 0.002(4) -0.013(4) -0.004(4)
O1_10 0.023(4) 0.041(6) 0.038(6) 0.015(4) 0.016(4) 0.005(4)
C1_10 0.018(5) 0.043(6) 0.029(6) 0.003(5) 0.007(4) -0.005(5)
C2_10 0.036(7) 0.047(7) 0.047(7) 0.008(6) 0.005(6) -0.002(6)
F1_10 0.034(4) 0.054(6) 0.066(6) 0.021(5) 0.003(4) 0.008(4)
F2_10 0.041(5) 0.067(7) 0.101(9) 0.033(6) -0.004(5) -0.021(5)
F3_10 0.092(8) 0.048(6) 0.057(6) -0.009(5) 0.007(5) 0.021(6)
C3_10 0.013(5) 0.041(6) 0.042(7) -0.003(5) 0.002(4) -0.005(5)
F4_10 0.038(5) 0.043(4) 0.042(5) 0.002(4) -0.006(4) 0.011(4)
F5_10 0.045(5) 0.050(5) 0.038(5) -0.003(4) -0.008(4) -0.005(4)
F6_10 0.015(4) 0.105(8) 0.047(5) 0.012(5) 0.006(3) 0.000(4)
C4_10 0.033(6) 0.056(7) 0.037(7) -0.003(6) -0.004(5) 0.011(6)
F7_10 0.073(7) 0.060(6) 0.057(6) -0.022(5) -0.018(5) 0.028(5)
F8_10 0.047(5) 0.117(9) 0.028(5) 0.009(5) 0.008(4) 0.017(5)
F9_10 0.039(5) 0.081(7) 0.058(6) -0.004(5) -0.022(4) 0.016(5)
O1_9 0.022(4) 0.033(5) 0.030(5) 0.004(4) 0.005(4) 0.007(4)
C1_9 0.024(5) 0.027(5) 0.028(5) 0.004(5) 0.000(4) 0.005(4)
C2_9 0.033(6) 0.042(6) 0.031(6) 0.003(5) 0.003(5) 0.006(5)
F1_9 0.037(4) 0.057(5) 0.033(5) 0.012(4) 0.009(4) 0.005(4)
F2_9 0.031(4) 0.078(7) 0.034(5) 0.004(5) -0.006(3) 0.005(4)
F3_9 0.056(5) 0.045(5) 0.038(5) -0.010(4) 0.001(4) 0.008(4)
C3_9 0.025(5) 0.043(6) 0.036(6) 0.008(5) -0.005(5) -0.002(5)
F4_9 0.043(5) 0.087(7) 0.034(4) 0.015(5) 0.006(4) -0.017(5)
F5_9 0.038(5) 0.045(5) 0.058(6) 0.004(4) 0.000(4) -0.006(4)
F6_9 0.018(4) 0.061(6) 0.048(5) -0.001(4) 0.005(3) 0.002(3)
C4_9 0.034(6) 0.033(6) 0.037(6) 0.000(5) 0.000(5) 0.004(5)
F7_9 0.053(5) 0.047(5) 0.044(5) -0.011(4) 0.015(4) 0.005(4)
F8_9 0.039(5) 0.047(5) 0.057(6) 0.017(4) 0.002(4) 0.013(4)
F9_9 0.038(4) 0.036(5) 0.073(7) 0.003(4) 0.009(4) 0.002(4)
O1_8 0.031(5) 0.057(6) 0.036(6) -0.003(5) -0.004(4) 0.018(5)
C1_8 0.019(6) 0.050(7) 0.046(7) 0.010(6) 0.003(5) 0.010(5)
C2_8 0.044(8) 0.061(8) 0.075(9) 0.025(8) 0.007(7) 0.012(6)
F1_8 0.097(8) 0.056(7) 0.066(6) 0.026(5) 0.021(6) -0.014(6)
F2_8 0.090(8) 0.048(6) 0.116(10) 0.008(6) 0.011(7) 0.019(6)
F3_8 0.053(5) 0.047(6) 0.079(7) 0.000(5) -0.001(5) -0.003(4)
C3_8 0.033(7) 0.081(10) 0.043(7) 0.022(7) 0.008(5) 0.015(6)
F4_8 0.040(5) 0.091(7) 0.044(5) 0.026(5) 0.001(4) -0.009(5)
F5_8 0.090(8) 0.090(8) 0.060(7) -0.028(6) -0.015(6) 0.031(6)
F6_8 0.051(6) 0.123(10) 0.062(7) -0.009(7) 0.011(5) 0.037(6)
C4_8 0.047(8) 0.075(10) 0.054(8) 0.003(7) 0.004(6) -0.001(6)
F7_8 0.040(6) 0.101(9) 0.126(11) 0.045(8) -0.006(6) -0.025(6)
F8_8 0.067(7) 0.145(11) 0.063(7) 0.020(7) -0.007(6) 0.056(8)
F9_8 0.075(7) 0.076(7) 0.038(5) -0.001(5) -0.006(5) -0.012(5)
O1_7 0.052(6) 0.016(4) 0.044(6) -0.008(4) 0.014(5) -0.006(4)
C1_7 0.039(9) 0.022(8) 0.036(9) -0.001(8) 0.005(7) -0.005(6)
C2_7 0.027(10) 0.030(10) 0.039(10) 0.000(8) -0.007(6) -0.012(7)
F1_7 0.042(9) 0.063(11) 0.033(8) 0.016(8) -0.005(7) -0.016(8)
F2_7 0.11(2) 0.073(14) 0.040(14) 0.015(11) -0.016(12) -0.074(14)
F3_7 0.042(13) 0.066(14) 0.056(14) 0.013(11) 0.023(10) 0.007(11)
C3_7 0.062(11) 0.038(11) 0.044(11) 0.008(8) -0.006(8) -0.013(8)
F4_7 0.092(16) 0.040(10) 0.029(9) -0.003(7) -0.008(9) -0.026(10)
F5_7 0.039(9) 0.065(12) 0.070(14) 0.017(10) -0.015(8) -0.004(8)
F6_7 0.121(19) 0.048(10) 0.047(14) -0.002(9) -0.020(13) -0.035(11)
C4_7 0.057(10) 0.019(8) 0.078(14) -0.008(10) 0.030(9) -0.008(8)
F7_7 0.13(2) 0.08(2) 0.072(13) -0.015(14) 0.054(13) 0.027(18)
F8_7 0.065(13) 0.021(8) 0.18(3) -0.030(12) 0.048(16) -0.019(8)
F9_7 0.041(9) 0.026(9) 0.094(14) -0.016(9) 0.031(9) 0.002(7)
O1_6 0.021(4) 0.041(5) 0.022(4) 0.007(4) 0.002(3) -0.007(4)
C1_6 0.029(5) 0.025(5) 0.021(5) 0.002(4) 0.002(4) 0.002(4)
C2_6 0.044(6) 0.039(6) 0.031(6) 0.008(6) 0.005(5) -0.012(5)
F1_6 0.097(8) 0.038(5) 0.051(6) 0.003(4) 0.012(6) -0.029(5)
F2_6 0.072(6) 0.066(6) 0.024(4) 0.004(4) 0.007(4) -0.016(5)
F3_6 0.039(4) 0.060(6) 0.042(5) -0.003(4) 0.018(4) -0.013(4)
C3_6 0.037(7) 0.032(6) 0.039(7) 0.002(5) 0.011(5) -0.003(5)
F4_6 0.040(5) 0.034(4) 0.034(4) 0.003(3) 0.009(3) -0.011(4)
F5_6 0.052(5) 0.035(5) 0.065(6) -0.016(4) 0.024(4) 0.005(4)
F6_6 0.042(5) 0.057(6) 0.049(5) -0.014(4) -0.003(4) -0.003(4)
C4_6 0.033(6) 0.034(6) 0.045(7) 0.005(6) -0.007(5) 0.002(5)
F7_6 0.027(4) 0.072(6) 0.050(5) -0.001(5) 0.008(4) 0.014(4)
F8_6 0.061(6) 0.098(9) 0.044(5) 0.020(5) -0.010(5) 0.022(6)
F9_6 0.057(6) 0.043(5) 0.123(10) -0.021(6) -0.014(6) 0.017(5)
O1_5 0.017(4) 0.040(5) 0.026(5) -0.003(4) 0.009(3) -0.008(4)
C1_5 0.022(5) 0.042(6) 0.023(5) -0.002(5) 0.010(4) -0.006(4)
C2_5 0.049(8) 0.050(7) 0.037(7) -0.004(6) 0.019(5) -0.020(6)
F1_5 0.054(6) 0.108(9) 0.035(5) -0.017(5) 0.007(4) -0.033(5)
F2_5 0.076(7) 0.082(7) 0.043(5) 0.001(5) 0.023(5) -0.052(6)
F3_5 0.090(7) 0.037(5) 0.062(7) -0.011(4) 0.030(5) -0.020(5)
C3_5 0.028(6) 0.036(6) 0.034(6) 0.002(5) 0.007(5) -0.004(5)
F4_5 0.033(4) 0.056(5) 0.022(4) 0.001(4) -0.004(3) -0.015(4)
F5_5 0.078(7) 0.039(5) 0.048(6) 0.017(4) 0.008(5) 0.011(4)
F6_5 0.053(5) 0.063(6) 0.029(4) -0.007(4) 0.017(4) -0.016(4)
C4_5 0.027(6) 0.065(8) 0.052(8) -0.008(6) -0.005(5) 0.014(6)
F7_5 0.067(6) 0.050(5) 0.043(5) -0.009(4) 0.007(4) 0.016(4)
F8_5 0.037(5) 0.096(9) 0.085(8) -0.018(6) 0.016(5) 0.015(5)
F9_5 0.068(7) 0.088(8) 0.054(6) -0.003(5) -0.015(5) 0.045(6)
O1_4 0.018(4) 0.026(5) 0.033(5) 0.003(4) -0.002(3) -0.007(3)
C1_4 0.016(5) 0.025(5) 0.024(5) 0.000(4) 0.003(4) -0.002(4)
C2_4 0.027(6) 0.027(6) 0.034(6) 0.005(5) -0.001(4) 0.001(5)
F1_4 0.037(4) 0.023(4) 0.056(6) -0.001(4) -0.001(4) 0.004(3)
F2_4 0.034(4) 0.038(5) 0.044(5) 0.002(4) -0.015(4) -0.005(4)
F3_4 0.036(4) 0.054(5) 0.037(5) 0.014(4) 0.011(3) 0.008(4)
C3_4 0.026(6) 0.025(6) 0.042(6) -0.003(5) -0.008(5) -0.003(5)
F4_4 0.041(5) 0.023(4) 0.051(5) 0.005(3) -0.004(4) -0.003(3)
F5_4 0.052(5) 0.039(5) 0.044(5) -0.019(4) -0.002(4) 0.008(4)
F6_4 0.029(4) 0.025(4) 0.086(7) -0.001(4) -0.009(4) -0.010(3)
C4_4 0.018(5) 0.046(7) 0.034(7) 0.000(5) 0.009(5) -0.009(5)
F7_4 0.044(5) 0.064(6) 0.036(5) 0.013(4) 0.015(4) -0.006(4)
F8_4 0.019(4) 0.057(5) 0.050(5) -0.011(4) 0.005(3) 0.003(4)
F9_4 0.027(4) 0.052(5) 0.051(5) -0.020(4) 0.008(4) -0.001(4)
O1_3 0.028(5) 0.018(4) 0.024(5) 0.001(3) 0.005(4) 0.002(3)
C1_3 0.025(5) 0.025(5) 0.032(6) -0.002(5) 0.002(4) -0.003(4)
C2_3 0.032(7) 0.034(7) 0.076(10) 0.003(6) -0.008(6) -0.011(6)
F1_3 0.035(5) 0.064(7) 0.149(11) 0.004(7) 0.025(6) -0.012(5)
F2_3 0.058(6) 0.037(5) 0.083(7) -0.009(5) -0.016(5) -0.019(4)
F3_3 0.066(7) 0.056(6) 0.116(9) 0.021(6) -0.049(6) -0.021(5)
C3_3 0.044(6) 0.033(6) 0.040(6) -0.007(6) 0.012(6) 0.005(5)
F4_3 0.042(5) 0.064(6) 0.093(8) -0.032(6) 0.037(5) -0.014(4)
F5_3 0.119(9) 0.083(8) 0.039(5) 0.001(5) 0.019(5) 0.037(7)
F6_3 0.067(6) 0.028(4) 0.076(7) -0.015(4) 0.008(5) 0.013(4)
C4_3 0.052(7) 0.026(6) 0.042(7) 0.004(5) 0.008(6) 0.005(6)
F7_3 0.062(5) 0.056(6) 0.051(6) 0.013(5) -0.013(4) -0.004(5)
F8_3 0.087(7) 0.026(4) 0.061(6) 0.019(4) 0.001(5) -0.009(4)
F9_3 0.104(8) 0.057(6) 0.051(6) 0.018(5) 0.035(6) 0.022(6)
O1_2 0.015(4) 0.028(5) 0.028(5) -0.002(4) 0.003(3) 0.001(3)
C1_2 0.017(5) 0.027(5) 0.037(6) -0.004(5) 0.005(4) 0.001(4)
C2_2 0.032(6) 0.032(6) 0.025(6) -0.011(5) 0.001(4) 0.001(5)
F1_2 0.038(4) 0.042(5) 0.037(4) 0.006(4) -0.002(3) 0.006(4)
F2_2 0.041(5) 0.040(5) 0.042(5) -0.010(4) 0.009(4) 0.012(4)
F3_2 0.039(4) 0.028(4) 0.038(5) -0.003(3) -0.003(3) -0.008(3)
C3_2 0.027(6) 0.042(6) 0.030(6) -0.001(5) 0.014(5) 0.007(5)
F4_2 0.051(5) 0.042(5) 0.037(5) 0.012(4) 0.011(4) 0.020(4)
F5_2 0.036(4) 0.051(5) 0.030(4) -0.011(4) 0.001(3) 0.005(3)
F6_2 0.051(5) 0.056(6) 0.036(5) 0.000(4) 0.027(4) 0.019(4)
C4_2 0.015(5) 0.039(6) 0.061(7) -0.001(6) 0.017(5) -0.005(5)
F7_2 0.043(5) 0.029(4) 0.088(7) 0.006(4) 0.023(5) -0.012(4)
F8_2 0.026(4) 0.057(6) 0.089(7) -0.019(5) 0.024(5) -0.003(4)
F9_2 0.021(4) 0.046(5) 0.072(6) -0.014(4) 0.000(4) -0.007(4)
O1_1 0.026(4) 0.019(4) 0.019(4) -0.001(3) 0.002(3) 0.006(3)
C1_1 0.023(5) 0.024(5) 0.021(5) -0.001(4) 0.002(4) 0.003(4)
C2_1 0.035(6) 0.033(6) 0.025(6) -0.003(5) 0.001(4) -0.009(5)
F1_1 0.062(6) 0.045(5) 0.047(6) -0.012(4) -0.006(4) -0.015(4)
F2_1 0.059(6) 0.063(6) 0.033(5) 0.006(4) -0.017(4) -0.008(5)
F3_1 0.031(4) 0.053(5) 0.049(5) -0.003(4) 0.006(4) -0.009(4)
C3_1 0.026(6) 0.025(5) 0.030(6) 0.005(5) 0.002(4) 0.006(4)
F4_1 0.036(4) 0.030(4) 0.033(4) 0.001(3) 0.001(3) -0.003(3)
F5_1 0.033(4) 0.030(4) 0.041(5) 0.005(4) 0.010(3) 0.012(3)
F6_1 0.059(5) 0.032(4) 0.021(4) 0.004(3) 0.003(3) 0.008(4)
C4_1 0.042(6) 0.030(6) 0.023(6) 0.002(5) 0.010(5) 0.004(5)
F7_1 0.034(4) 0.048(5) 0.046(5) 0.002(4) 0.018(4) 0.004(4)
F8_1 0.063(6) 0.051(5) 0.019(4) 0.004(4) 0.016(4) 0.018(4)
F9_1 0.064(6) 0.032(4) 0.035(5) 0.004(3) 0.019(4) 0.019(4)
Ca1 0.0175(12) 0.0246(12) 0.0199(12) -0.0017(10) 0.0007(9) -0.0016(10)
F1 0.032(4) 0.032(4) 0.020(4) -0.001(3) 0.003(3) 0.004(3)
Ca2 0.0162(12) 0.0228(12) 0.0217(13) 0.0000(10) -0.0019(9) -0.0023(10)
Al4 0.0179(17) 0.0153(17) 0.0195(18) 0.0004(14) -0.0020(14) -0.0002(14)
Al1 0.0166(17) 0.0213(19) 0.0197(18) 0.0001(15) -0.0020(14) 0.0013(14)
Al2 0.0149(17) 0.0245(19) 0.0196(18) 0.0001(15) -0.0015(14) 0.0012(14)
Al3 0.0167(17) 0.0229(19) 0.023(2) 0.0007(15) 0.0018(14) -0.0002(14)
F2 0.028(4) 0.031(4) 0.020(4) 0.007(3) -0.002(3) -0.008(3)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_21 C1_21 1.351(18) . ?
O1_21 Al3 1.74(3) . ?
C1_21 C2_21 1.548(17) . ?
C1_21 C3_21 1.558(17) . ?
C1_21 C4_21 1.559(17) . ?
C2_21 F2_21 1.314(18) . ?
C2_21 F3_21 1.336(18) . ?
C2_21 F1_21 1.337(19) . ?
C3_21 F6_21 1.326(18) . ?
C3_21 F5_21 1.329(18) . ?
C3_21 F4_21 1.335(18) . ?
C4_21 F9_21 1.325(19) . ?
C4_21 F8_21 1.325(18) . ?
C4_21 F7_21 1.343(18) . ?
C1 C6 1.401(18) . ?
C1 C2 1.433(19) . ?
C1 C7 1.518(18) . ?
C1 Ca1 2.815(12) . ?
C2 C3 1.398(19) . ?
C2 C8 1.50(2) . ?
C2 Ca1 2.823(13) . ?
C3 C4 1.385(19) . ?
C3 C9 1.530(19) . ?
C3 Ca1 2.851(13) . ?
C4 C5 1.435(18) . ?
C4 C10 1.494(19) . ?
C4 Ca1 2.855(13) . ?
C5 C6 1.400(18) . ?
C5 C11 1.510(19) . ?
C5 Ca1 2.821(12) . ?
C6 C12 1.524(17) . ?
C6 Ca1 2.832(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1_19 C6_19 1.40(2) . ?
C1_19 C2_19 1.40(2) . ?
C1_19 C7_19 1.505(19) . ?
C1_19 Ca2 2.820(13) . ?
C2_19 C3_19 1.41(2) . ?
C2_19 C8_19 1.49(2) . ?
C2_19 Ca2 2.839(13) . ?
C3_19 C4_19 1.37(2) . ?
C3_19 C9_19 1.53(2) . ?
C3_19 Ca2 2.870(13) . ?
C4_19 C5_19 1.394(19) . ?
C4_19 C10_19 1.51(2) . ?
C4_19 Ca2 2.875(12) . ?
C5_19 C6_19 1.419(18) . ?
C5_19 C11_19 1.522(18) . ?
C5_19 Ca2 2.839(12) . ?
C6_19 C12_19 1.516(19) . ?
C6_19 Ca2 2.815(13) . ?
C7_19 H7A_19 0.9800 . ?
C7_19 H7B_19 0.9800 . ?
C7_19 H7C_19 0.9800 . ?
C8_19 H8A_19 0.9800 . ?
C8_19 H8B_19 0.9800 . ?
C8_19 H8C_19 0.9800 . ?
C9_19 H9A_19 0.9800 . ?
C9_19 H9B_19 0.9800 . ?
C9_19 H9C_19 0.9800 . ?
C10_19 H10A_19 0.9800 . ?
C10_19 H10B_19 0.9800 . ?
C10_19 H10C_19 0.9800 . ?
C11_19 H11A_19 0.9800 . ?
C11_19 H11B_19 0.9800 . ?
C11_19 H11C_19 0.9800 . ?
C12_19 H12A_19 0.9800 . ?
C12_19 H12B_19 0.9800 . ?
C12_19 H12C_19 0.9800 . ?
C1_18 F1_18 1.367(12) . ?
C1_18 C6_18 1.369(13) . ?
C1_18 C2_18 1.378(13) . ?
C2_18 C3_18 1.362(13) . ?
C2_18 F2_18 1.385(11) . ?
C3_18 C4_18 1.388(13) . ?
C3_18 H3_18 0.9500 . ?
C4_18 C5_18 1.376(14) . ?
C4_18 H4_18 0.9500 . ?
C5_18 C6_18 1.384(13) . ?
C5_18 H5_18 0.9500 . ?
C6_18 H6_18 0.9500 . ?
F1_18 Ca1 2.461(7) . ?
F2_18 Ca1 2.463(7) . ?
C1_17 C2_17 1.363(13) . ?
C1_17 F1_17 1.378(12) . ?
C1_17 C6_17 1.382(13) . ?
C2_17 C3_17 1.373(14) . ?
C2_17 F2_17 1.378(12) . ?
C3_17 C4_17 1.394(15) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.385(15) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.376(15) . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?
F1_17 Ca2 2.447(7) . ?
F2_17 Ca2 2.413(7) . ?
C1_16 C2_16 1.356(14) . ?
C1_16 F1_16 1.377(11) . ?
C1_16 C6_16 1.383(14) . ?
C2_16 C3_16 1.380(13) . ?
C2_16 F2_16 1.383(12) . ?
C3_16 C4_16 1.383(15) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.384(16) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.382(15) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
F1_16 Ca1 2.464(7) . ?
F2_16 Ca1 2.426(7) . ?
C1_15 C6_15 1.365(13) . ?
C1_15 F1_15 1.373(11) . ?
C1_15 C2_15 1.380(13) . ?
C2_15 C3_15 1.371(13) . ?
C2_15 F2_15 1.376(11) . ?
C3_15 C4_15 1.381(13) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.391(14) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.374(14) . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
F1_15 Ca2 2.439(7) . ?
F2_15 Ca2 2.484(7) . ?
O1_14 C1_14 1.369(12) . ?
O1_14 Al2 1.685(9) . ?
C1_14 C4_14 1.542(13) . ?
C1_14 C3_14 1.552(13) . ?
C1_14 C2_14 1.555(13) . ?
C2_14 F2_14 1.325(13) . ?
C2_14 F1_14 1.347(14) . ?
C2_14 F3_14 1.351(13) . ?
C3_14 F6_14 1.333(13) . ?
C3_14 F4_14 1.335(13) . ?
C3_14 F5_14 1.352(13) . ?
C4_14 F9_14 1.315(13) . ?
C4_14 F8_14 1.326(12) . ?
C4_14 F7_14 1.351(13) . ?
O1_13 C1_13 1.340(12) . ?
O1_13 Al2 1.720(8) . ?
C1_13 C4_13 1.546(13) . ?
C1_13 C3_13 1.553(13) . ?
C1_13 C2_13 1.555(13) . ?
C2_13 F2_13 1.320(12) . ?
C2_13 F3_13 1.330(13) . ?
C2_13 F1_13 1.351(12) . ?
F1_13 Ca2 2.661(8) . ?
C3_13 F6_13 1.317(13) . ?
C3_13 F4_13 1.326(13) . ?
C3_13 F5_13 1.332(13) . ?
C4_13 F9_13 1.303(13) . ?
C4_13 F7_13 1.320(13) . ?
C4_13 F8_13 1.327(13) . ?
O1_12 C1_12 1.343(12) . ?
O1_12 Al2 1.715(9) . ?
C1_12 C3_12 1.543(13) . ?
C1_12 C4_12 1.545(13) . ?
C1_12 C2_12 1.550(13) . ?
C2_12 F2_12 1.324(12) . ?
C2_12 F3_12 1.336(13) . ?
C2_12 F1_12 1.348(13) . ?
C3_12 F5_12 1.331(12) . ?
C3_12 F6_12 1.333(12) . ?
C3_12 F4_12 1.334(12) . ?
C4_12 F9_12 1.330(13) . ?
C4_12 F8_12 1.332(12) . ?
C4_12 F7_12 1.337(13) . ?
O1_11 C1_11 1.353(12) . ?
O1_11 Al1 1.715(9) . ?
C1_11 C2_11 1.544(13) . ?
C1_11 C4_11 1.551(13) . ?
C1_11 C3_11 1.562(13) . ?
C2_11 F1_11 1.333(13) . ?
C2_11 F3_11 1.335(12) . ?
C2_11 F2_11 1.359(13) . ?
C3_11 F6_11 1.311(13) . ?
C3_11 F5_11 1.320(13) . ?
C3_11 F4_11 1.343(13) . ?
C4_11 F8_11 1.332(12) . ?
C4_11 F9_11 1.341(12) . ?
C4_11 F7_11 1.352(12) . ?
F7_11 Ca1 2.620(8) . ?
O1_10 C1_10 1.373(12) . ?
O1_10 Al1 1.684(9) . ?
C1_10 C4_10 1.540(13) . ?
C1_10 C3_10 1.546(13) . ?
C1_10 C2_10 1.551(14) . ?
C2_10 F1_10 1.332(13) . ?
C2_10 F3_10 1.333(13) . ?
C2_10 F2_10 1.337(13) . ?
C3_10 F5_10 1.327(12) . ?
C3_10 F4_10 1.329(12) . ?
C3_10 F6_10 1.339(12) . ?
C4_10 F9_10 1.329(12) . ?
C4_10 F7_10 1.338(13) . ?
C4_10 F8_10 1.349(13) . ?
O1_9 C1_9 1.344(12) . ?
O1_9 Al1 1.702(9) . ?
C1_9 C4_9 1.548(13) . ?
C1_9 C3_9 1.551(13) . ?
C1_9 C2_9 1.552(13) . ?
C2_9 F2_9 1.330(12) . ?
C2_9 F1_9 1.338(13) . ?
C2_9 F3_9 1.341(13) . ?
C3_9 F6_9 1.327(12) . ?
C3_9 F4_9 1.328(12) . ?
C3_9 F5_9 1.338(13) . ?
C4_9 F9_9 1.328(12) . ?
C4_9 F7_9 1.330(12) . ?
C4_9 F8_9 1.345(12) . ?
O1_8 C1_8 1.336(13) . ?
O1_8 Al3 1.722(9) . ?
C1_8 C4_8 1.547(14) . ?
C1_8 C2_8 1.565(14) . ?
C1_8 C3_8 1.566(14) . ?
C2_8 F2_8 1.314(14) . ?
C2_8 F3_8 1.351(14) . ?
C2_8 F1_8 1.364(14) . ?
C3_8 F6_8 1.308(13) . ?
C3_8 F4_8 1.340(14) . ?
C3_8 F5_8 1.378(14) . ?
C4_8 F9_8 1.329(14) . ?
C4_8 F7_8 1.351(14) . ?
C4_8 F8_8 1.361(14) . ?
O1_7 C1_7 1.342(16) . ?
O1_7 Al3 1.69(3) . ?
C1_7 C4_7 1.549(16) . ?
C1_7 C2_7 1.549(16) . ?
C1_7 C3_7 1.550(16) . ?
C2_7 F1_7 1.317(16) . ?
C2_7 F3_7 1.320(17) . ?
C2_7 F2_7 1.341(17) . ?
C3_7 F6_7 1.329(17) . ?
C3_7 F4_7 1.333(17) . ?
C3_7 F5_7 1.344(17) . ?
C4_7 F9_7 1.326(17) . ?
C4_7 F8_7 1.332(16) . ?
C4_7 F7_7 1.338(18) . ?
O1_6 C1_6 1.335(12) . ?
O1_6 Al3 1.731(9) . ?
C1_6 C4_6 1.537(13) . ?
C1_6 C3_6 1.550(13) . ?
C1_6 C2_6 1.559(13) . ?
C2_6 F3_6 1.320(13) . ?
C2_6 F1_6 1.322(13) . ?
C2_6 F2_6 1.329(13) . ?
C3_6 F5_6 1.314(12) . ?
C3_6 F4_6 1.333(12) . ?
C3_6 F6_6 1.366(13) . ?
C4_6 F8_6 1.311(13) . ?
C4_6 F7_6 1.327(13) . ?
C4_6 F9_6 1.341(13) . ?
O1_5 C1_5 1.361(12) . ?
O1_5 Al3 1.713(8) . ?
C1_5 C2_5 1.542(13) . ?
C1_5 C3_5 1.556(13) . ?
C1_5 C4_5 1.557(13) . ?
C2_5 F3_5 1.322(13) . ?
C2_5 F1_5 1.348(14) . ?
C2_5 F2_5 1.352(12) . ?
C3_5 F4_5 1.318(12) . ?
C3_5 F5_5 1.338(12) . ?
C3_5 F6_5 1.345(12) . ?
C4_5 F7_5 1.329(13) . ?
C4_5 F8_5 1.333(13) . ?
C4_5 F9_5 1.339(14) . ?
O1_4 C1_4 1.347(11) . ?
O1_4 Al4 1.727(8) . ?
C1_4 C2_4 1.547(12) . ?
C1_4 C4_4 1.556(12) . ?
C1_4 C3_4 1.577(12) . ?
C2_4 F2_4 1.324(12) . ?
C2_4 F1_4 1.348(12) . ?
C2_4 F3_4 1.354(12) . ?
C3_4 F4_4 1.324(12) . ?
C3_4 F5_4 1.327(13) . ?
C3_4 F6_4 1.337(12) . ?
C4_4 F8_4 1.330(12) . ?
C4_4 F9_4 1.339(12) . ?
C4_4 F7_4 1.343(12) . ?
O1_3 C1_3 1.343(12) . ?
O1_3 Al4 1.728(8) . ?
C1_3 C2_3 1.535(13) . ?
C1_3 C3_3 1.556(13) . ?
C1_3 C4_3 1.557(13) . ?
C2_3 F2_3 1.320(13) . ?
C2_3 F3_3 1.321(13) . ?
C2_3 F1_3 1.364(14) . ?
C3_3 F4_3 1.303(13) . ?
C3_3 F5_3 1.332(13) . ?
C3_3 F6_3 1.335(13) . ?
C4_3 F9_3 1.310(13) . ?
C4_3 F8_3 1.328(13) . ?
C4_3 F7_3 1.342(13) . ?
O1_2 C1_2 1.357(12) . ?
O1_2 Al4 1.717(8) . ?
C1_2 C2_2 1.549(13) . ?
C1_2 C4_2 1.560(12) . ?
C1_2 C3_2 1.560(13) . ?
C2_2 F3_2 1.331(12) . ?
C2_2 F1_2 1.343(12) . ?
C2_2 F2_2 1.346(12) . ?
C3_2 F5_2 1.319(12) . ?
C3_2 F4_2 1.321(12) . ?
C3_2 F6_2 1.357(12) . ?
C4_2 F9_2 1.330(13) . ?
C4_2 F7_2 1.331(13) . ?
C4_2 F8_2 1.340(12) . ?
O1_1 C1_1 1.334(12) . ?
O1_1 Al4 1.733(8) . ?
C1_1 C2_1 1.552(12) . ?
C1_1 C3_1 1.561(12) . ?
C1_1 C4_1 1.568(12) . ?
C2_1 F2_1 1.327(12) . ?
C2_1 F1_1 1.332(12) . ?
C2_1 F3_1 1.340(12) . ?
C3_1 F4_1 1.319(12) . ?
C3_1 F6_1 1.338(12) . ?
C3_1 F5_1 1.339(12) . ?
C4_1 F7_1 1.327(12) . ?
C4_1 F8_1 1.328(12) . ?
C4_1 F9_1 1.332(12) . ?
Ca1 F1 2.180(7) . ?
F1 Al1 1.714(8) . ?
Ca2 F2 2.191(7) . ?
Al2 F2 1.714(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_21 O1_21 Al3 153(4) . . ?
O1_21 C1_21 C2_21 109(2) . . ?
O1_21 C1_21 C3_21 110(2) . . ?
C2_21 C1_21 C3_21 111.4(16) . . ?
O1_21 C1_21 C4_21 109(2) . . ?
C2_21 C1_21 C4_21 108.6(16) . . ?
C3_21 C1_21 C4_21 109.3(16) . . ?
F2_21 C2_21 F3_21 108(2) . . ?
F2_21 C2_21 F1_21 111(2) . . ?
F3_21 C2_21 F1_21 102(2) . . ?
F2_21 C2_21 C1_21 111.8(19) . . ?
F3_21 C2_21 C1_21 113(2) . . ?
F1_21 C2_21 C1_21 110.6(19) . . ?
F6_21 C3_21 F5_21 108(2) . . ?
F6_21 C3_21 F4_21 108(2) . . ?
F5_21 C3_21 F4_21 109(2) . . ?
F6_21 C3_21 C1_21 114(2) . . ?
F5_21 C3_21 C1_21 111.1(19) . . ?
F4_21 C3_21 C1_21 107(2) . . ?
F9_21 C4_21 F8_21 108(3) . . ?
F9_21 C4_21 F7_21 109(2) . . ?
F8_21 C4_21 F7_21 109(2) . . ?
F9_21 C4_21 C1_21 108(2) . . ?
F8_21 C4_21 C1_21 112(2) . . ?
F7_21 C4_21 C1_21 110.6(19) . . ?
C6 C1 C2 120.0(12) . . ?
C6 C1 C7 119.4(13) . . ?
C2 C1 C7 120.6(13) . . ?
C6 C1 Ca1 76.3(7) . . ?
C2 C1 Ca1 75.6(7) . . ?
C7 C1 Ca1 119.4(9) . . ?
C3 C2 C1 118.3(12) . . ?
C3 C2 C8 122.2(13) . . ?
C1 C2 C8 119.4(13) . . ?
C3 C2 Ca1 76.8(7) . . ?
C1 C2 Ca1 75.0(7) . . ?
C8 C2 Ca1 120.6(9) . . ?
C4 C3 C2 122.3(12) . . ?
C4 C3 C9 120.8(14) . . ?
C2 C3 C9 116.7(13) . . ?
C4 C3 Ca1 76.1(7) . . ?
C2 C3 Ca1 74.7(7) . . ?
C9 C3 Ca1 126.0(10) . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 C10 120.5(13) . . ?
C5 C4 C10 120.3(13) . . ?
C3 C4 Ca1 75.8(8) . . ?
C5 C4 Ca1 74.0(7) . . ?
C10 C4 Ca1 122.1(9) . . ?
C6 C5 C4 119.3(12) . . ?
C6 C5 C11 119.1(12) . . ?
C4 C5 C11 121.2(13) . . ?
C6 C5 Ca1 76.1(7) . . ?
C4 C5 Ca1 76.7(7) . . ?
C11 C5 Ca1 124.0(9) . . ?
C5 C6 C1 120.8(11) . . ?
C5 C6 C12 121.1(13) . . ?
C1 C6 C12 117.9(13) . . ?
C5 C6 Ca1 75.2(7) . . ?
C1 C6 Ca1 75.0(7) . . ?
C12 C6 Ca1 125.6(9) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6_19 C1_19 C2_19 120.1(12) . . ?
C6_19 C1_19 C7_19 122.5(14) . . ?
C2_19 C1_19 C7_19 117.3(14) . . ?
C6_19 C1_19 Ca2 75.4(7) . . ?
C2_19 C1_19 Ca2 76.4(7) . . ?
C7_19 C1_19 Ca2 121.2(9) . . ?
C1_19 C2_19 C3_19 118.4(12) . . ?
C1_19 C2_19 C8_19 119.2(14) . . ?
C3_19 C2_19 C8_19 122.0(14) . . ?
C1_19 C2_19 Ca2 74.9(7) . . ?
C3_19 C2_19 Ca2 76.9(8) . . ?
C8_19 C2_19 Ca2 124.4(10) . . ?
C4_19 C3_19 C2_19 122.1(13) . . ?
C4_19 C3_19 C9_19 118.5(14) . . ?
C2_19 C3_19 C9_19 119.3(13) . . ?
C4_19 C3_19 Ca2 76.4(8) . . ?
C2_19 C3_19 Ca2 74.5(8) . . ?
C9_19 C3_19 Ca2 125.8(9) . . ?
C3_19 C4_19 C5_19 119.8(13) . . ?
C3_19 C4_19 C10_19 121.2(14) . . ?
C5_19 C4_19 C10_19 118.9(14) . . ?
C3_19 C4_19 Ca2 76.0(8) . . ?
C5_19 C4_19 Ca2 74.5(7) . . ?
C10_19 C4_19 Ca2 122.4(10) . . ?
C4_19 C5_19 C6_19 119.7(12) . . ?
C4_19 C5_19 C11_19 118.9(13) . . ?
C6_19 C5_19 C11_19 121.3(12) . . ?
C4_19 C5_19 Ca2 77.3(7) . . ?
C6_19 C5_19 Ca2 74.5(7) . . ?
C11_19 C5_19 Ca2 122.0(9) . . ?
C1_19 C6_19 C5_19 119.9(12) . . ?
C1_19 C6_19 C12_19 120.5(13) . . ?
C5_19 C6_19 C12_19 119.4(13) . . ?
C1_19 C6_19 Ca2 75.8(7) . . ?
C5_19 C6_19 Ca2 76.4(7) . . ?
C12_19 C6_19 Ca2 123.6(9) . . ?
C1_19 C7_19 H7A_19 109.5 . . ?
C1_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
C1_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
C2_19 C8_19 H8A_19 109.5 . . ?
C2_19 C8_19 H8B_19 109.5 . . ?
H8A_19 C8_19 H8B_19 109.5 . . ?
C2_19 C8_19 H8C_19 109.5 . . ?
H8A_19 C8_19 H8C_19 109.5 . . ?
H8B_19 C8_19 H8C_19 109.5 . . ?
C3_19 C9_19 H9A_19 109.5 . . ?
C3_19 C9_19 H9B_19 109.5 . . ?
H9A_19 C9_19 H9B_19 109.5 . . ?
C3_19 C9_19 H9C_19 109.5 . . ?
H9A_19 C9_19 H9C_19 109.5 . . ?
H9B_19 C9_19 H9C_19 109.5 . . ?
C4_19 C10_19 H10A_19 109.5 . . ?
C4_19 C10_19 H10B_19 109.5 . . ?
H10A_19 C10_19 H10B_19 109.5 . . ?
C4_19 C10_19 H10C_19 109.5 . . ?
H10A_19 C10_19 H10C_19 109.5 . . ?
H10B_19 C10_19 H10C_19 109.5 . . ?
C5_19 C11_19 H11A_19 109.5 . . ?
C5_19 C11_19 H11B_19 109.5 . . ?
H11A_19 C11_19 H11B_19 109.5 . . ?
C5_19 C11_19 H11C_19 109.5 . . ?
H11A_19 C11_19 H11C_19 109.5 . . ?
H11B_19 C11_19 H11C_19 109.5 . . ?
C6_19 C12_19 H12A_19 109.5 . . ?
C6_19 C12_19 H12B_19 109.5 . . ?
H12A_19 C12_19 H12B_19 109.5 . . ?
C6_19 C12_19 H12C_19 109.5 . . ?
H12A_19 C12_19 H12C_19 109.5 . . ?
H12B_19 C12_19 H12C_19 109.5 . . ?
F1_18 C1_18 C6_18 122.3(10) . . ?
F1_18 C1_18 C2_18 116.4(9) . . ?
C6_18 C1_18 C2_18 121.2(10) . . ?
C3_18 C2_18 C1_18 121.4(9) . . ?
C3_18 C2_18 F2_18 122.4(9) . . ?
C1_18 C2_18 F2_18 116.2(9) . . ?
C2_18 C3_18 C4_18 118.4(10) . . ?
C2_18 C3_18 H3_18 120.8 . . ?
C4_18 C3_18 H3_18 120.8 . . ?
C5_18 C4_18 C3_18 119.9(11) . . ?
C5_18 C4_18 H4_18 120.0 . . ?
C3_18 C4_18 H4_18 120.0 . . ?
C4_18 C5_18 C6_18 121.6(11) . . ?
C4_18 C5_18 H5_18 119.2 . . ?
C6_18 C5_18 H5_18 119.2 . . ?
C1_18 C6_18 C5_18 117.5(10) . . ?
C1_18 C6_18 H6_18 121.3 . . ?
C5_18 C6_18 H6_18 121.3 . . ?
C1_18 F1_18 Ca1 120.1(6) . . ?
C2_18 F2_18 Ca1 119.2(6) . . ?
C2_17 C1_17 F1_17 116.6(9) . . ?
C2_17 C1_17 C6_17 122.1(10) . . ?
F1_17 C1_17 C6_17 121.3(10) . . ?
C1_17 C2_17 C3_17 122.3(11) . . ?
C1_17 C2_17 F2_17 117.8(9) . . ?
C3_17 C2_17 F2_17 119.8(10) . . ?
C2_17 C3_17 C4_17 116.3(12) . . ?
C2_17 C3_17 H3_17 121.8 . . ?
C4_17 C3_17 H3_17 121.8 . . ?
C5_17 C4_17 C3_17 121.1(12) . . ?
C5_17 C4_17 H4_17 119.4 . . ?
C3_17 C4_17 H4_17 119.4 . . ?
C6_17 C5_17 C4_17 121.8(13) . . ?
C6_17 C5_17 H5_17 119.1 . . ?
C4_17 C5_17 H5_17 119.1 . . ?
C5_17 C6_17 C1_17 116.4(12) . . ?
C5_17 C6_17 H6_17 121.8 . . ?
C1_17 C6_17 H6_17 121.8 . . ?
C1_17 F1_17 Ca2 118.5(6) . . ?
C2_17 F2_17 Ca2 119.2(6) . . ?
C2_16 C1_16 F1_16 117.4(9) . . ?
C2_16 C1_16 C6_16 121.7(10) . . ?
F1_16 C1_16 C6_16 120.9(10) . . ?
C1_16 C2_16 C3_16 122.0(11) . . ?
C1_16 C2_16 F2_16 116.1(9) . . ?
C3_16 C2_16 F2_16 121.9(11) . . ?
C2_16 C3_16 C4_16 117.2(12) . . ?
C2_16 C3_16 H3_16 121.4 . . ?
C4_16 C3_16 H3_16 121.4 . . ?
C3_16 C4_16 C5_16 120.6(12) . . ?
C3_16 C4_16 H4_16 119.7 . . ?
C5_16 C4_16 H4_16 119.7 . . ?
C6_16 C5_16 C4_16 121.6(13) . . ?
C6_16 C5_16 H5_16 119.2 . . ?
C4_16 C5_16 H5_16 119.2 . . ?
C5_16 C6_16 C1_16 116.8(13) . . ?
C5_16 C6_16 H6_16 121.6 . . ?
C1_16 C6_16 H6_16 121.6 . . ?
C1_16 F1_16 Ca1 120.1(6) . . ?
C2_16 F2_16 Ca1 122.0(6) . . ?
C6_15 C1_15 F1_15 122.6(10) . . ?
C6_15 C1_15 C2_15 121.2(10) . . ?
F1_15 C1_15 C2_15 116.2(9) . . ?
C3_15 C2_15 F2_15 121.9(10) . . ?
C3_15 C2_15 C1_15 121.2(10) . . ?
F2_15 C2_15 C1_15 116.7(9) . . ?
C2_15 C3_15 C4_15 117.8(11) . . ?
C2_15 C3_15 H3_15 121.1 . . ?
C4_15 C3_15 H3_15 121.1 . . ?
C3_15 C4_15 C5_15 120.7(11) . . ?
C3_15 C4_15 H4_15 119.6 . . ?
C5_15 C4_15 H4_15 119.6 . . ?
C6_15 C5_15 C4_15 120.7(11) . . ?
C6_15 C5_15 H5_15 119.6 . . ?
C4_15 C5_15 H5_15 119.6 . . ?
C1_15 C6_15 C5_15 118.3(12) . . ?
C1_15 C6_15 H6_15 120.9 . . ?
C5_15 C6_15 H6_15 120.9 . . ?
C1_15 F1_15 Ca2 119.3(6) . . ?
C2_15 F2_15 Ca2 117.7(6) . . ?
C1_14 O1_14 Al2 151.3(8) . . ?
O1_14 C1_14 C4_14 110.3(9) . . ?
O1_14 C1_14 C3_14 109.8(9) . . ?
C4_14 C1_14 C3_14 109.9(9) . . ?
O1_14 C1_14 C2_14 108.1(9) . . ?
C4_14 C1_14 C2_14 108.9(9) . . ?
C3_14 C1_14 C2_14 109.9(9) . . ?
F2_14 C2_14 F1_14 109.6(11) . . ?
F2_14 C2_14 F3_14 107.4(10) . . ?
F1_14 C2_14 F3_14 106.9(11) . . ?
F2_14 C2_14 C1_14 112.4(10) . . ?
F1_14 C2_14 C1_14 109.9(10) . . ?
F3_14 C2_14 C1_14 110.4(10) . . ?
F6_14 C3_14 F4_14 108.3(11) . . ?
F6_14 C3_14 F5_14 108.5(10) . . ?
F4_14 C3_14 F5_14 107.0(11) . . ?
F6_14 C3_14 C1_14 112.6(10) . . ?
F4_14 C3_14 C1_14 110.7(10) . . ?
F5_14 C3_14 C1_14 109.6(10) . . ?
F9_14 C4_14 F8_14 108.8(10) . . ?
F9_14 C4_14 F7_14 105.9(10) . . ?
F8_14 C4_14 F7_14 108.7(10) . . ?
F9_14 C4_14 C1_14 111.8(10) . . ?
F8_14 C4_14 C1_14 112.5(9) . . ?
F7_14 C4_14 C1_14 108.9(10) . . ?
C1_13 O1_13 Al2 147.2(7) . . ?
O1_13 C1_13 C4_13 108.1(9) . . ?
O1_13 C1_13 C3_13 110.9(9) . . ?
C4_13 C1_13 C3_13 109.0(9) . . ?
O1_13 C1_13 C2_13 110.2(9) . . ?
C4_13 C1_13 C2_13 109.8(9) . . ?
C3_13 C1_13 C2_13 108.9(9) . . ?
F2_13 C2_13 F3_13 107.0(10) . . ?
F2_13 C2_13 F1_13 108.0(10) . . ?
F3_13 C2_13 F1_13 106.5(10) . . ?
F2_13 C2_13 C1_13 113.6(9) . . ?
F3_13 C2_13 C1_13 110.5(9) . . ?
F1_13 C2_13 C1_13 110.9(9) . . ?
C2_13 F1_13 Ca2 144.4(8) . . ?
F6_13 C3_13 F4_13 107.4(10) . . ?
F6_13 C3_13 F5_13 108.1(12) . . ?
F4_13 C3_13 F5_13 104.9(11) . . ?
F6_13 C3_13 C1_13 114.2(10) . . ?
F4_13 C3_13 C1_13 110.9(9) . . ?
F5_13 C3_13 C1_13 110.9(9) . . ?
F9_13 C4_13 F7_13 105.4(12) . . ?
F9_13 C4_13 F8_13 109.3(12) . . ?
F7_13 C4_13 F8_13 106.1(11) . . ?
F9_13 C4_13 C1_13 111.7(9) . . ?
F7_13 C4_13 C1_13 111.3(10) . . ?
F8_13 C4_13 C1_13 112.7(10) . . ?
C1_12 O1_12 Al2 144.4(8) . . ?
O1_12 C1_12 C3_12 113.0(9) . . ?
O1_12 C1_12 C4_12 108.4(9) . . ?
C3_12 C1_12 C4_12 109.4(9) . . ?
O1_12 C1_12 C2_12 108.8(9) . . ?
C3_12 C1_12 C2_12 107.8(9) . . ?
C4_12 C1_12 C2_12 109.3(9) . . ?
F2_12 C2_12 F3_12 108.7(10) . . ?
F2_12 C2_12 F1_12 107.5(10) . . ?
F3_12 C2_12 F1_12 105.6(10) . . ?
F2_12 C2_12 C1_12 113.5(10) . . ?
F3_12 C2_12 C1_12 110.8(9) . . ?
F1_12 C2_12 C1_12 110.4(10) . . ?
F5_12 C3_12 F6_12 106.8(9) . . ?
F5_12 C3_12 F4_12 106.5(10) . . ?
F6_12 C3_12 F4_12 108.0(9) . . ?
F5_12 C3_12 C1_12 112.6(9) . . ?
F6_12 C3_12 C1_12 113.3(9) . . ?
F4_12 C3_12 C1_12 109.2(9) . . ?
F9_12 C4_12 F8_12 108.1(10) . . ?
F9_12 C4_12 F7_12 106.3(10) . . ?
F8_12 C4_12 F7_12 107.4(10) . . ?
F9_12 C4_12 C1_12 110.4(10) . . ?
F8_12 C4_12 C1_12 114.2(10) . . ?
F7_12 C4_12 C1_12 110.1(9) . . ?
C1_11 O1_11 Al1 148.7(8) . . ?
O1_11 C1_11 C2_11 108.7(9) . . ?
O1_11 C1_11 C4_11 111.7(9) . . ?
C2_11 C1_11 C4_11 109.3(8) . . ?
O1_11 C1_11 C3_11 108.9(9) . . ?
C2_11 C1_11 C3_11 109.0(9) . . ?
C4_11 C1_11 C3_11 109.1(9) . . ?
F1_11 C2_11 F3_11 108.1(10) . . ?
F1_11 C2_11 F2_11 106.5(11) . . ?
F3_11 C2_11 F2_11 107.3(10) . . ?
F1_11 C2_11 C1_11 111.4(10) . . ?
F3_11 C2_11 C1_11 111.8(9) . . ?
F2_11 C2_11 C1_11 111.5(10) . . ?
F6_11 C3_11 F5_11 111.4(11) . . ?
F6_11 C3_11 F4_11 106.3(11) . . ?
F5_11 C3_11 F4_11 105.7(10) . . ?
F6_11 C3_11 C1_11 113.2(10) . . ?
F5_11 C3_11 C1_11 110.8(9) . . ?
F4_11 C3_11 C1_11 109.2(10) . . ?
F8_11 C4_11 F9_11 108.0(10) . . ?
F8_11 C4_11 F7_11 107.1(9) . . ?
F9_11 C4_11 F7_11 105.7(9) . . ?
F8_11 C4_11 C1_11 113.7(9) . . ?
F9_11 C4_11 C1_11 110.8(9) . . ?
F7_11 C4_11 C1_11 111.0(9) . . ?
C4_11 F7_11 Ca1 137.8(7) . . ?
C1_10 O1_10 Al1 148.6(8) . . ?
O1_10 C1_10 C4_10 110.5(9) . . ?
O1_10 C1_10 C3_10 106.4(9) . . ?
C4_10 C1_10 C3_10 110.2(9) . . ?
O1_10 C1_10 C2_10 109.9(9) . . ?
C4_10 C1_10 C2_10 109.8(9) . . ?
C3_10 C1_10 C2_10 109.9(9) . . ?
F1_10 C2_10 F3_10 109.2(11) . . ?
F1_10 C2_10 F2_10 107.8(10) . . ?
F3_10 C2_10 F2_10 107.1(11) . . ?
F1_10 C2_10 C1_10 110.2(10) . . ?
F3_10 C2_10 C1_10 110.7(10) . . ?
F2_10 C2_10 C1_10 111.6(10) . . ?
F5_10 C3_10 F4_10 106.5(10) . . ?
F5_10 C3_10 F6_10 107.4(9) . . ?
F4_10 C3_10 F6_10 107.1(10) . . ?
F5_10 C3_10 C1_10 112.0(9) . . ?
F4_10 C3_10 C1_10 111.6(9) . . ?
F6_10 C3_10 C1_10 112.0(9) . . ?
F9_10 C4_10 F7_10 107.6(11) . . ?
F9_10 C4_10 F8_10 107.9(10) . . ?
F7_10 C4_10 F8_10 108.7(11) . . ?
F9_10 C4_10 C1_10 110.6(10) . . ?
F7_10 C4_10 C1_10 110.8(10) . . ?
F8_10 C4_10 C1_10 111.1(10) . . ?
C1_9 O1_9 Al1 149.7(8) . . ?
O1_9 C1_9 C4_9 107.8(9) . . ?
O1_9 C1_9 C3_9 111.7(9) . . ?
C4_9 C1_9 C3_9 108.6(9) . . ?
O1_9 C1_9 C2_9 110.0(9) . . ?
C4_9 C1_9 C2_9 109.2(9) . . ?
C3_9 C1_9 C2_9 109.6(9) . . ?
F2_9 C2_9 F1_9 107.6(10) . . ?
F2_9 C2_9 F3_9 107.8(10) . . ?
F1_9 C2_9 F3_9 106.7(10) . . ?
F2_9 C2_9 C1_9 113.6(9) . . ?
F1_9 C2_9 C1_9 110.2(9) . . ?
F3_9 C2_9 C1_9 110.7(9) . . ?
F6_9 C3_9 F4_9 108.4(10) . . ?
F6_9 C3_9 F5_9 107.4(9) . . ?
F4_9 C3_9 F5_9 105.8(10) . . ?
F6_9 C3_9 C1_9 113.6(9) . . ?
F4_9 C3_9 C1_9 110.5(9) . . ?
F5_9 C3_9 C1_9 110.7(9) . . ?
F9_9 C4_9 F7_9 107.8(10) . . ?
F9_9 C4_9 F8_9 106.5(10) . . ?
F7_9 C4_9 F8_9 107.3(10) . . ?
F9_9 C4_9 C1_9 111.6(9) . . ?
F7_9 C4_9 C1_9 110.6(9) . . ?
F8_9 C4_9 C1_9 112.7(9) . . ?
C1_8 O1_8 Al3 148.7(9) . . ?
O1_8 C1_8 C4_8 109.7(10) . . ?
O1_8 C1_8 C2_8 107.5(10) . . ?
C4_8 C1_8 C2_8 109.1(10) . . ?
O1_8 C1_8 C3_8 113.5(10) . . ?
C4_8 C1_8 C3_8 106.9(9) . . ?
C2_8 C1_8 C3_8 110.0(10) . . ?
F2_8 C2_8 F3_8 105.0(12) . . ?
F2_8 C2_8 F1_8 108.9(12) . . ?
F3_8 C2_8 F1_8 113.1(12) . . ?
F2_8 C2_8 C1_8 112.1(11) . . ?
F3_8 C2_8 C1_8 110.7(10) . . ?
F1_8 C2_8 C1_8 107.1(11) . . ?
F6_8 C3_8 F4_8 110.7(12) . . ?
F6_8 C3_8 F5_8 108.3(12) . . ?
F4_8 C3_8 F5_8 107.1(11) . . ?
F6_8 C3_8 C1_8 113.8(10) . . ?
F4_8 C3_8 C1_8 108.7(11) . . ?
F5_8 C3_8 C1_8 108.0(10) . . ?
F9_8 C4_8 F7_8 111.0(13) . . ?
F9_8 C4_8 F8_8 107.3(12) . . ?
F7_8 C4_8 F8_8 109.2(12) . . ?
F9_8 C4_8 C1_8 110.3(11) . . ?
F7_8 C4_8 C1_8 108.9(11) . . ?
F8_8 C4_8 C1_8 110.1(11) . . ?
C1_7 O1_7 Al3 148(3) . . ?
O1_7 C1_7 C4_7 109.6(18) . . ?
O1_7 C1_7 C2_7 111.3(19) . . ?
C4_7 C1_7 C2_7 108.5(13) . . ?
O1_7 C1_7 C3_7 111.0(19) . . ?
C4_7 C1_7 C3_7 109.4(14) . . ?
C2_7 C1_7 C3_7 106.9(13) . . ?
F1_7 C2_7 F3_7 107.0(18) . . ?
F1_7 C2_7 F2_7 104.6(17) . . ?
F3_7 C2_7 F2_7 108(2) . . ?
F1_7 C2_7 C1_7 111.7(14) . . ?
F3_7 C2_7 C1_7 112.1(16) . . ?
F2_7 C2_7 C1_7 112.6(15) . . ?
F6_7 C3_7 F4_7 108.9(18) . . ?
F6_7 C3_7 F5_7 105.8(18) . . ?
F4_7 C3_7 F5_7 106.4(18) . . ?
F6_7 C3_7 C1_7 112.8(16) . . ?
F4_7 C3_7 C1_7 109.7(16) . . ?
F5_7 C3_7 C1_7 113.0(15) . . ?
F9_7 C4_7 F8_7 107.2(17) . . ?
F9_7 C4_7 F7_7 108(2) . . ?
F8_7 C4_7 F7_7 110(2) . . ?
F9_7 C4_7 C1_7 111.7(15) . . ?
F8_7 C4_7 C1_7 112.0(15) . . ?
F7_7 C4_7 C1_7 108.7(16) . . ?
C1_6 O1_6 Al3 150.3(8) . . ?
O1_6 C1_6 C4_6 111.4(9) . . ?
O1_6 C1_6 C3_6 112.1(9) . . ?
C4_6 C1_6 C3_6 108.2(9) . . ?
O1_6 C1_6 C2_6 107.1(9) . . ?
C4_6 C1_6 C2_6 109.0(9) . . ?
C3_6 C1_6 C2_6 109.0(8) . . ?
F3_6 C2_6 F1_6 106.9(11) . . ?
F3_6 C2_6 F2_6 107.3(10) . . ?
F1_6 C2_6 F2_6 107.6(10) . . ?
F3_6 C2_6 C1_6 111.7(9) . . ?
F1_6 C2_6 C1_6 110.8(10) . . ?
F2_6 C2_6 C1_6 112.3(9) . . ?
F5_6 C3_6 F4_6 109.9(10) . . ?
F5_6 C3_6 F6_6 104.6(10) . . ?
F4_6 C3_6 F6_6 106.6(9) . . ?
F5_6 C3_6 C1_6 112.5(9) . . ?
F4_6 C3_6 C1_6 109.9(9) . . ?
F6_6 C3_6 C1_6 113.1(9) . . ?
F8_6 C4_6 F7_6 106.7(10) . . ?
F8_6 C4_6 F9_6 107.6(11) . . ?
F7_6 C4_6 F9_6 104.6(11) . . ?
F8_6 C4_6 C1_6 115.4(10) . . ?
F7_6 C4_6 C1_6 111.6(9) . . ?
F9_6 C4_6 C1_6 110.3(9) . . ?
C1_5 O1_5 Al3 148.0(8) . . ?
O1_5 C1_5 C2_5 107.9(9) . . ?
O1_5 C1_5 C3_5 110.5(9) . . ?
C2_5 C1_5 C3_5 109.0(9) . . ?
O1_5 C1_5 C4_5 110.5(9) . . ?
C2_5 C1_5 C4_5 109.6(9) . . ?
C3_5 C1_5 C4_5 109.3(9) . . ?
F3_5 C2_5 F1_5 105.5(11) . . ?
F3_5 C2_5 F2_5 108.0(11) . . ?
F1_5 C2_5 F2_5 107.8(10) . . ?
F3_5 C2_5 C1_5 111.7(10) . . ?
F1_5 C2_5 C1_5 110.9(10) . . ?
F2_5 C2_5 C1_5 112.5(10) . . ?
F4_5 C3_5 F5_5 107.7(10) . . ?
F4_5 C3_5 F6_5 107.0(9) . . ?
F5_5 C3_5 F6_5 106.7(10) . . ?
F4_5 C3_5 C1_5 111.3(9) . . ?
F5_5 C3_5 C1_5 111.2(9) . . ?
F6_5 C3_5 C1_5 112.6(9) . . ?
F7_5 C4_5 F8_5 107.7(11) . . ?
F7_5 C4_5 F9_5 107.9(12) . . ?
F8_5 C4_5 F9_5 107.2(11) . . ?
F7_5 C4_5 C1_5 111.1(9) . . ?
F8_5 C4_5 C1_5 112.7(11) . . ?
F9_5 C4_5 C1_5 110.1(10) . . ?
C1_4 O1_4 Al4 147.7(8) . . ?
O1_4 C1_4 C2_4 112.0(8) . . ?
O1_4 C1_4 C4_4 112.0(8) . . ?
C2_4 C1_4 C4_4 108.2(8) . . ?
O1_4 C1_4 C3_4 107.5(8) . . ?
C2_4 C1_4 C3_4 107.9(8) . . ?
C4_4 C1_4 C3_4 109.1(8) . . ?
F2_4 C2_4 F1_4 106.6(9) . . ?
F2_4 C2_4 F3_4 107.7(9) . . ?
F1_4 C2_4 F3_4 104.1(9) . . ?
F2_4 C2_4 C1_4 115.4(9) . . ?
F1_4 C2_4 C1_4 111.6(9) . . ?
F3_4 C2_4 C1_4 110.7(8) . . ?
F4_4 C3_4 F5_4 108.8(9) . . ?
F4_4 C3_4 F6_4 109.1(9) . . ?
F5_4 C3_4 F6_4 107.8(10) . . ?
F4_4 C3_4 C1_4 110.4(9) . . ?
F5_4 C3_4 C1_4 109.8(9) . . ?
F6_4 C3_4 C1_4 110.8(9) . . ?
F8_4 C4_4 F9_4 108.5(9) . . ?
F8_4 C4_4 F7_4 109.5(9) . . ?
F9_4 C4_4 F7_4 106.4(10) . . ?
F8_4 C4_4 C1_4 112.4(9) . . ?
F9_4 C4_4 C1_4 109.2(8) . . ?
F7_4 C4_4 C1_4 110.7(9) . . ?
C1_3 O1_3 Al4 148.5(8) . . ?
O1_3 C1_3 C2_3 111.1(9) . . ?
O1_3 C1_3 C3_3 109.9(9) . . ?
C2_3 C1_3 C3_3 109.1(9) . . ?
O1_3 C1_3 C4_3 108.7(9) . . ?
C2_3 C1_3 C4_3 109.1(9) . . ?
C3_3 C1_3 C4_3 108.9(9) . . ?
F2_3 C2_3 F3_3 112.0(12) . . ?
F2_3 C2_3 F1_3 103.8(11) . . ?
F3_3 C2_3 F1_3 103.6(12) . . ?
F2_3 C2_3 C1_3 115.0(10) . . ?
F3_3 C2_3 C1_3 112.0(10) . . ?
F1_3 C2_3 C1_3 109.4(10) . . ?
F4_3 C3_3 F5_3 107.6(12) . . ?
F4_3 C3_3 F6_3 108.2(11) . . ?
F5_3 C3_3 F6_3 106.6(11) . . ?
F4_3 C3_3 C1_3 111.6(9) . . ?
F5_3 C3_3 C1_3 110.1(10) . . ?
F6_3 C3_3 C1_3 112.6(10) . . ?
F9_3 C4_3 F8_3 109.4(11) . . ?
F9_3 C4_3 F7_3 106.2(11) . . ?
F8_3 C4_3 F7_3 105.9(10) . . ?
F9_3 C4_3 C1_3 111.6(10) . . ?
F8_3 C4_3 C1_3 112.8(10) . . ?
F7_3 C4_3 C1_3 110.5(9) . . ?
C1_2 O1_2 Al4 149.5(7) . . ?
O1_2 C1_2 C2_2 109.6(8) . . ?
O1_2 C1_2 C4_2 108.3(8) . . ?
C2_2 C1_2 C4_2 109.0(8) . . ?
O1_2 C1_2 C3_2 111.6(8) . . ?
C2_2 C1_2 C3_2 108.6(8) . . ?
C4_2 C1_2 C3_2 109.7(9) . . ?
F3_2 C2_2 F1_2 107.9(9) . . ?
F3_2 C2_2 F2_2 107.9(9) . . ?
F1_2 C2_2 F2_2 106.3(9) . . ?
F3_2 C2_2 C1_2 111.2(9) . . ?
F1_2 C2_2 C1_2 111.3(9) . . ?
F2_2 C2_2 C1_2 112.0(9) . . ?
F5_2 C3_2 F4_2 108.2(9) . . ?
F5_2 C3_2 F6_2 108.2(10) . . ?
F4_2 C3_2 F6_2 107.0(9) . . ?
F5_2 C3_2 C1_2 111.5(9) . . ?
F4_2 C3_2 C1_2 109.6(9) . . ?
F6_2 C3_2 C1_2 112.2(9) . . ?
F9_2 C4_2 F7_2 107.2(10) . . ?
F9_2 C4_2 F8_2 106.8(10) . . ?
F7_2 C4_2 F8_2 108.5(10) . . ?
F9_2 C4_2 C1_2 111.2(9) . . ?
F7_2 C4_2 C1_2 110.5(9) . . ?
F8_2 C4_2 C1_2 112.4(9) . . ?
C1_1 O1_1 Al4 148.0(7) . . ?
O1_1 C1_1 C2_1 110.7(8) . . ?
O1_1 C1_1 C3_1 112.2(8) . . ?
C2_1 C1_1 C3_1 109.1(8) . . ?
O1_1 C1_1 C4_1 107.8(8) . . ?
C2_1 C1_1 C4_1 108.8(8) . . ?
C3_1 C1_1 C4_1 108.4(8) . . ?
F2_1 C2_1 F1_1 107.8(10) . . ?
F2_1 C2_1 F3_1 106.9(10) . . ?
F1_1 C2_1 F3_1 106.2(10) . . ?
F2_1 C2_1 C1_1 113.9(9) . . ?
F1_1 C2_1 C1_1 111.7(9) . . ?
F3_1 C2_1 C1_1 110.0(9) . . ?
F4_1 C3_1 F6_1 108.8(9) . . ?
F4_1 C3_1 F5_1 106.7(9) . . ?
F6_1 C3_1 F5_1 106.9(8) . . ?
F4_1 C3_1 C1_1 110.5(8) . . ?
F6_1 C3_1 C1_1 112.9(9) . . ?
F5_1 C3_1 C1_1 110.9(8) . . ?
F7_1 C4_1 F8_1 108.5(9) . . ?
F7_1 C4_1 F9_1 108.0(10) . . ?
F8_1 C4_1 F9_1 106.3(9) . . ?
F7_1 C4_1 C1_1 110.7(9) . . ?
F8_1 C4_1 C1_1 112.4(9) . . ?
F9_1 C4_1 C1_1 110.8(9) . . ?
F1 Ca1 F2_16 78.4(3) . . ?
F1 Ca1 F1_18 75.5(3) . . ?
F2_16 Ca1 F1_18 148.9(3) . . ?
F1 Ca1 F2_18 130.1(3) . . ?
F2_16 Ca1 F2_18 125.8(3) . . ?
F1_18 Ca1 F2_18 63.7(2) . . ?
F1 Ca1 F1_16 133.0(3) . . ?
F2_16 Ca1 F1_16 64.2(2) . . ?
F1_18 Ca1 F1_16 125.8(3) . . ?
F2_18 Ca1 F1_16 64.2(2) . . ?
F1 Ca1 F7_11 73.3(3) . . ?
F2_16 Ca1 F7_11 73.2(3) . . ?
F1_18 Ca1 F7_11 83.2(3) . . ?
F2_18 Ca1 F7_11 74.4(3) . . ?
F1_16 Ca1 F7_11 69.5(3) . . ?
F1 Ca1 C1 80.7(3) . . ?
F2_16 Ca1 C1 110.4(3) . . ?
F1_18 Ca1 C1 81.8(3) . . ?
F2_18 Ca1 C1 118.3(3) . . ?
F1_16 Ca1 C1 137.5(3) . . ?
F7_11 Ca1 C1 152.5(3) . . ?
F1 Ca1 C5 131.8(3) . . ?
F2_16 Ca1 C5 117.7(3) . . ?
F1_18 Ca1 C5 92.5(3) . . ?
F2_18 Ca1 C5 79.5(3) . . ?
F1_16 Ca1 C5 92.1(3) . . ?
F7_11 Ca1 C5 152.7(3) . . ?
C1 Ca1 C5 51.2(4) . . ?
F1 Ca1 C2 80.0(3) . . ?
F2_16 Ca1 C2 81.6(3) . . ?
F1_18 Ca1 C2 109.9(4) . . ?
F2_18 Ca1 C2 139.4(3) . . ?
F1_16 Ca1 C2 118.9(4) . . ?
F7_11 Ca1 C2 146.2(3) . . ?
C1 Ca1 C2 29.4(4) . . ?
C5 Ca1 C2 60.3(4) . . ?
F1 Ca1 C6 105.0(3) . . ?
F2_16 Ca1 C6 130.1(3) . . ?
F1_18 Ca1 C6 73.7(3) . . ?
F2_18 Ca1 C6 90.6(3) . . ?
F1_16 Ca1 C6 120.6(3) . . ?
F7_11 Ca1 C6 156.4(3) . . ?
C1 Ca1 C6 28.7(4) . . ?
C5 Ca1 C6 28.7(4) . . ?
C2 Ca1 C6 51.4(4) . . ?
F1 Ca1 C3 103.9(3) . . ?
F2_16 Ca1 C3 71.8(3) . . ?
F1_18 Ca1 C3 131.1(3) . . ?
F2_18 Ca1 C3 124.3(3) . . ?
F1_16 Ca1 C3 91.0(3) . . ?
F7_11 Ca1 C3 144.7(3) . . ?
C1 Ca1 C3 50.8(4) . . ?
C5 Ca1 C3 50.8(4) . . ?
C2 Ca1 C3 28.5(4) . . ?
C6 Ca1 C3 59.0(3) . . ?
F1 Ca1 C4 130.6(3) . . ?
F2_16 Ca1 C4 88.4(3) . . ?
F1_18 Ca1 C4 121.5(3) . . ?
F2_18 Ca1 C4 96.2(3) . . ?
F1_16 Ca1 C4 77.9(3) . . ?
F7_11 Ca1 C4 147.0(3) . . ?
C1 Ca1 C4 59.6(4) . . ?
C5 Ca1 C4 29.3(4) . . ?
C2 Ca1 C4 50.8(4) . . ?
C6 Ca1 C4 50.9(4) . . ?
C3 Ca1 C4 28.1(4) . . ?
Al1 F1 Ca1 156.9(4) . . ?
F2 Ca2 F2_17 76.9(3) . . ?
F2 Ca2 F1_15 73.8(3) . . ?
F2_17 Ca2 F1_15 144.1(3) . . ?
F2 Ca2 F1_17 134.2(3) . . ?
F2_17 Ca2 F1_17 65.4(2) . . ?
F1_15 Ca2 F1_17 125.7(3) . . ?
F2 Ca2 F2_15 129.7(3) . . ?
F2_17 Ca2 F2_15 125.8(3) . . ?
F1_15 Ca2 F2_15 63.9(2) . . ?
F1_17 Ca2 F2_15 64.4(2) . . ?
F2 Ca2 F1_13 75.0(3) . . ?
F2_17 Ca2 F1_13 70.2(3) . . ?
F1_15 Ca2 F1_13 82.5(3) . . ?
F1_17 Ca2 F1_13 68.6(3) . . ?
F2_15 Ca2 F1_13 73.9(3) . . ?
F2 Ca2 C6_19 92.7(3) . . ?
F2_17 Ca2 C6_19 124.4(3) . . ?
F1_15 Ca2 C6_19 77.6(3) . . ?
F1_17 Ca2 C6_19 129.6(3) . . ?
F2_15 Ca2 C6_19 102.9(3) . . ?
F1_13 Ca2 C6_19 158.9(3) . . ?
F2 Ca2 C1_19 77.8(3) . . ?
F2_17 Ca2 C1_19 96.7(4) . . ?
F1_15 Ca2 C1_19 96.9(4) . . ?
F1_17 Ca2 C1_19 129.8(4) . . ?
F2_15 Ca2 C1_19 131.1(4) . . ?
F1_13 Ca2 C1_19 151.8(3) . . ?
C6_19 Ca2 C1_19 28.8(4) . . ?
F2 Ca2 C5_19 121.7(3) . . ?
F2_17 Ca2 C5_19 128.4(3) . . ?
F1_15 Ca2 C5_19 85.3(3) . . ?
F1_17 Ca2 C5_19 102.3(3) . . ?
F2_15 Ca2 C5_19 81.5(3) . . ?
F1_13 Ca2 C5_19 155.4(3) . . ?
C6_19 Ca2 C5_19 29.1(4) . . ?
C1_19 Ca2 C5_19 51.1(4) . . ?
F2 Ca2 C2_19 90.2(4) . . ?
F2_17 Ca2 C2_19 74.3(3) . . ?
F1_15 Ca2 C2_19 125.5(3) . . ?
F1_17 Ca2 C2_19 103.0(4) . . ?
F2_15 Ca2 C2_19 136.1(3) . . ?
F1_13 Ca2 C2_19 143.7(3) . . ?
C6_19 Ca2 C2_19 50.9(4) . . ?
C1_19 Ca2 C2_19 28.7(4) . . ?
C5_19 Ca2 C2_19 59.4(4) . . ?
F2 Ca2 C3_19 118.6(4) . . ?
F2_17 Ca2 C3_19 78.9(3) . . ?
F1_15 Ca2 C3_19 133.8(3) . . ?
F1_17 Ca2 C3_19 79.6(4) . . ?
F2_15 Ca2 C3_19 110.2(4) . . ?
F1_13 Ca2 C3_19 142.5(4) . . ?
C6_19 Ca2 C3_19 58.5(4) . . ?
C1_19 Ca2 C3_19 50.3(4) . . ?
C5_19 Ca2 C3_19 49.5(4) . . ?
C2_19 Ca2 C3_19 28.6(4) . . ?
F2 Ca2 C4_19 136.8(4) . . ?
F2_17 Ca2 C4_19 103.6(4) . . ?
F1_15 Ca2 C4_19 111.9(3) . . ?
F1_17 Ca2 C4_19 79.2(3) . . ?
F2_15 Ca2 C4_19 85.7(3) . . ?
F1_13 Ca2 C4_19 146.9(3) . . ?
C6_19 Ca2 C4_19 50.6(4) . . ?
C1_19 Ca2 C4_19 59.1(4) . . ?
C5_19 Ca2 C4_19 28.2(4) . . ?
C2_19 Ca2 C4_19 50.4(4) . . ?
C3_19 Ca2 C4_19 27.6(4) . . ?
O1_2 Al4 O1_4 108.1(4) . . ?
O1_2 Al4 O1_3 112.5(4) . . ?
O1_4 Al4 O1_3 108.2(4) . . ?
O1_2 Al4 O1_1 108.2(4) . . ?
O1_4 Al4 O1_1 112.2(4) . . ?
O1_3 Al4 O1_1 107.6(4) . . ?
O1_10 Al1 O1_9 113.1(5) . . ?
O1_10 Al1 F1 101.6(4) . . ?
O1_9 Al1 F1 108.0(4) . . ?
O1_10 Al1 O1_11 114.5(5) . . ?
O1_9 Al1 O1_11 113.3(5) . . ?
F1 Al1 O1_11 105.2(5) . . ?
O1_14 Al2 F2 107.4(4) . . ?
O1_14 Al2 O1_12 118.2(5) . . ?
F2 Al2 O1_12 103.1(4) . . ?
O1_14 Al2 O1_13 113.0(5) . . ?
F2 Al2 O1_13 104.8(4) . . ?
O1_12 Al2 O1_13 109.0(4) . . ?
O1_7 Al3 O1_5 106.6(13) . . ?
O1_7 Al3 O1_8 108.8(13) . . ?
O1_5 Al3 O1_8 113.3(5) . . ?
O1_7 Al3 O1_6 113.4(14) . . ?
O1_5 Al3 O1_6 107.7(4) . . ?
O1_8 Al3 O1_6 107.1(5) . . ?
O1_5 Al3 O1_21 107.7(16) . . ?
O1_8 Al3 O1_21 107.3(17) . . ?
O1_6 Al3 O1_21 113.8(17) . . ?
Al2 F2 Ca2 151.1(4) . . ?

_shelx_res_file                  
;
TITL P21_a.res in P2(1)
    P21_a.res
    created by SHELXL-2018/3 at 08:26:17 on 03-Dec-2019
REM Old TITL P21 in P2(1)
REM SHELXT solution in P2(1)
REM R1 0.257,  Rweak 0.069,  Alpha 0.047,  Orientation as input
REM Formula found by SHELXT:  C123 O24 F105 Al6
CELL  0.71073  17.7647  20.6541  20.0310   90.000   93.018   90.000
ZERR    4.000   0.0061   0.0070   0.0084    0.000    0.014    0.000
LATT -1
SYMM -X, 1/2+Y, -Z
SFAC  C  O  F  AL  CA  H
UNIT 208 28 272 8 4 104

SIMU 0.04 0.08 1
EADP O1_7 O1_21
TEMP -173.160
L.S. 5
ACTA
TWIN
BOND $H
LIST 4
FMAP 2
PLAN 80
RTAB D2CG Ca2 C1_19 C2_19 C3_19 C4_19 C5_19 C6_19
RTAB D2CG Ca1 C1 C2 C3 C4 C5 C6
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
REM Restraints for Fragment 12-difluorobenz, 1,2-Difluorobenzene, C6H4F2
REM from: Gaussian 03 B3LYP/6-31+G(d,p) Opt. Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_FBEN 0.02 C1 F1 C2 F2
SADI_FBEN 0.02 C1 C6 C5 C6 C1 C2 C4 C5 C3 C4 C2 C3
SADI_FBEN 0.04 C1 F2 C3 F2 C2 F1 C6 F1
SADI_FBEN 0.04 C4 C6 C3 C5 C2 C4 C1 C3 C2 C6 C1 C5
FLAT_FBEN C1 > F2
SIMU_FBEN C1 > F2
RIGU_FBEN C1 > F2
SAME_FBEN C1 > F2

REM Restraints for Fragment hexabenz, Hexamethylbenzene, Mellitene, C12H18
REM from: CCDC EXEDOC. Please cite
REM https://doi.org/10.1107/S1600576718004508

WGHT    0.057700   66.981300
BASF   1.15448
FVAR       0.17729   0.57615
RESI 21 CCF3
PART 2 -21
O1    2    0.476542    0.209604    0.448683   -21.00000    0.05165    0.01570 =
         0.04404   -0.00779    0.01372   -0.00607
C1    1    0.450521    0.148208    0.443925   -21.00000    0.05689    0.02667 =
         0.03005   -0.01205   -0.00112   -0.01205
C2    1    0.440443    0.129461    0.369154   -21.00000    0.11132    0.04100 =
         0.02226   -0.00523    0.00322   -0.03470
F1    3    0.507282    0.117843    0.343816   -21.00000    0.12360    0.04986 =
         0.02899   -0.01137    0.01922   -0.03698
F2    3    0.395114    0.079603    0.359840   -21.00000    0.18000    0.09185 =
         0.03708   -0.03996    0.02772   -0.08942
F3    3    0.413566    0.178063    0.330852   -21.00000    0.12924    0.10361 =
         0.04811    0.03330   -0.01877   -0.03300
C3    1    0.374741    0.142884    0.479359   -21.00000    0.05475    0.05595 =
         0.05036   -0.02700   -0.00200   -0.02939
F4    3    0.383205    0.175202    0.537004   -21.00000    0.07175    0.09577 =
         0.05525   -0.04353    0.02946   -0.05869
F5    3    0.318405    0.169184    0.442402   -21.00000    0.04693    0.10735 =
         0.11205   -0.00331   -0.00326   -0.01697
F6    3    0.355697    0.082580    0.493631   -21.00000    0.03084    0.04926 =
         0.12349   -0.03006    0.02866   -0.01617
C4    1    0.509581    0.101745    0.478752   -21.00000    0.08580    0.06118 =
         0.03958   -0.00152    0.00573    0.02157
F7    3    0.502923    0.101624    0.545232   -21.00000    0.06913    0.13529 =
         0.04040   -0.00368   -0.00127    0.03583
F8    3    0.502911    0.041547    0.456368   -21.00000    0.21159    0.05425 =
         0.10663   -0.00756    0.01208    0.04145
F9    3    0.577876    0.122647    0.466093   -21.00000    0.07472    0.15273 =
         0.09641    0.02665    0.01870    0.02818
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_7 C1_7 Q40 PART 2 OCC -21 RESI
REM !CCF3
C1    1    0.549559    0.679968    0.157931    11.00000    0.03738    0.01846 =
         0.02571   -0.00496    0.00460   -0.00838
C2    1    0.468984    0.675730    0.156623    11.00000    0.03816    0.02147 =
         0.02866   -0.00557   -0.00024    0.00818
C3    1    0.436210    0.636390    0.203890    11.00000    0.02108    0.02762 =
         0.03326   -0.00853    0.00397    0.00416
C4    1    0.478889    0.599844    0.249876    11.00000    0.03521    0.01638 =
         0.03431   -0.00503    0.00772   -0.00185
C5    1    0.559567    0.602765    0.249828    11.00000    0.03618    0.02240 =
         0.01763   -0.00973    0.00234    0.00053
C6    1    0.593408    0.644292    0.205041    11.00000    0.01538    0.03155 =
         0.02360   -0.00534    0.00317   -0.00042
C7    1    0.588201    0.723236    0.108922    11.00000    0.06694    0.03499 =
         0.03748    0.00847    0.02380   -0.00512
AFIX 137
H7A   6    0.625637    0.697998    0.085827    11.00000   -1.50000
H7B   6    0.613318    0.759070    0.133194    11.00000   -1.50000
H7C   6    0.550593    0.740573    0.076106    11.00000   -1.50000
AFIX   0
C8    1    0.422627    0.715493    0.106915    11.00000    0.05377    0.03387 =
         0.05199    0.00876   -0.00479    0.00659
AFIX 137
H8A   6    0.445714    0.714320    0.063563    11.00000   -1.50000
H8B   6    0.420464    0.760355    0.122630    11.00000   -1.50000
H8C   6    0.371469    0.697739    0.102133    11.00000   -1.50000
AFIX   0
C9    1    0.350380    0.639813    0.206721    11.00000    0.02582    0.06596 =
         0.07161   -0.01693    0.01134    0.00056
AFIX 137
H9A   6    0.332531    0.681969    0.189942    11.00000   -1.50000
H9B   6    0.336349    0.634344    0.253048    11.00000   -1.50000
H9C   6    0.327299    0.605318    0.178986    11.00000   -1.50000
AFIX   0
C10   1    0.441474    0.558907    0.299940    11.00000    0.06717    0.04551 =
         0.03549    0.00330    0.02615   -0.00870
AFIX 137
H10A  6    0.393128    0.543110    0.280508    11.00000   -1.50000
H10B  6    0.432811    0.584767    0.339831    11.00000   -1.50000
H10C  6    0.473945    0.521994    0.312318    11.00000   -1.50000
AFIX   0
C11   1    0.608503    0.568107    0.302382    11.00000    0.05866    0.05274 =
         0.02571   -0.00187   -0.01706    0.00446
AFIX 137
H11A  6    0.610731    0.521934    0.291394    11.00000   -1.50000
H11B  6    0.587080    0.573485    0.346135    11.00000   -1.50000
H11C  6    0.659457    0.586408    0.303726    11.00000   -1.50000
AFIX   0
C12   1    0.678168    0.656268    0.209666    11.00000    0.01864    0.05440 =
         0.07897   -0.02658   -0.00282   -0.00684
AFIX 137
H12A  6    0.704318    0.616477    0.224074    11.00000   -1.50000
H12B  6    0.689901    0.690771    0.242150    11.00000   -1.50000
H12C  6    0.694791    0.669256    0.165749    11.00000   -1.50000
AFIX   0

RESI 19
C1    1    0.011901    0.680227    0.660509    11.00000    0.06483    0.01167 =
         0.01663   -0.00070    0.00567   -0.00691
C2    1   -0.057223    0.651704    0.674806    11.00000    0.02638    0.03225 =
         0.02553   -0.00809   -0.00308    0.00318
C3    1   -0.057112    0.602048    0.723326    11.00000    0.03194    0.03478 =
         0.02685   -0.00978    0.00573   -0.00067
C4    1    0.008077    0.579898    0.754890    11.00000    0.04362    0.03493 =
         0.01018   -0.00688    0.00389   -0.00846
C5    1    0.076975    0.607261    0.740129    11.00000    0.02892    0.02365 =
         0.01547   -0.00690   -0.00701   -0.00014
C6    1    0.079010    0.658162    0.692676    11.00000    0.03133    0.03310 =
         0.01976   -0.00701    0.00427   -0.01126
C7    1    0.009730    0.735935    0.612003    11.00000    0.10122    0.02755 =
         0.03220    0.00182    0.00894    0.00300
AFIX 137
H7A   6    0.058155    0.738945    0.590927    11.00000   -1.50000
H7B   6    0.000300    0.776272    0.635935    11.00000   -1.50000
H7C   6   -0.030680    0.728861    0.577565    11.00000   -1.50000
AFIX   0
C8    1   -0.128554    0.679536    0.644505    11.00000    0.05450    0.06576 =
         0.06359   -0.00823   -0.01254    0.00617
AFIX 137
H8A   6   -0.129744    0.674032    0.595867    11.00000   -1.50000
H8B   6   -0.131073    0.725739    0.655293    11.00000   -1.50000
H8C   6   -0.171723    0.657127    0.662440    11.00000   -1.50000
AFIX   0
C9    1   -0.132390    0.575806    0.745771    11.00000    0.03920    0.05944 =
         0.04963   -0.01479    0.00834   -0.01093
AFIX 137
H9A   6   -0.171744    0.583239    0.710466    11.00000   -1.50000
H9B   6   -0.145821    0.598132    0.786643    11.00000   -1.50000
H9C   6   -0.127754    0.529262    0.754562    11.00000   -1.50000
AFIX   0
C10   1    0.006810    0.527674    0.807564    11.00000    0.08260    0.03749 =
         0.04720    0.01736    0.00103   -0.01848
AFIX 137
H10A  6   -0.033931    0.536446    0.837441    11.00000   -1.50000
H10B  6    0.055157    0.527144    0.833485    11.00000   -1.50000
H10C  6   -0.001617    0.485536    0.785956    11.00000   -1.50000
AFIX   0
C11   1    0.148256    0.584158    0.778405    11.00000    0.03340    0.06722 =
         0.02621   -0.01426   -0.01427    0.01147
AFIX 137
H11A  6    0.191835    0.591499    0.751342    11.00000   -1.50000
H11B  6    0.143897    0.537838    0.788077    11.00000   -1.50000
H11C  6    0.154930    0.608263    0.820441    11.00000   -1.50000
AFIX   0
C12   1    0.152973    0.692354    0.682109    11.00000    0.04802    0.05838 =
         0.05046   -0.00975    0.01738   -0.02402
AFIX 137
H12A  6    0.148027    0.718570    0.641336    11.00000   -1.50000
H12B  6    0.192916    0.660148    0.677690    11.00000   -1.50000
H12C  6    0.165780    0.720442    0.720471    11.00000   -1.50000
AFIX   0
RESI 0

REM REM DSR REPLACE HEXABENZ WITH C1 C5 C3 ON C06S C061 C05S OCC 11 RESI
REM !HMBE
RESI 18 FBEN

C1    1    0.704036    0.521372    0.121621    11.00000    0.01999    0.02690 =
         0.03023   -0.00251   -0.00071    0.00021
C2    1    0.681232    0.474581    0.165208    11.00000    0.01304    0.02714 =
         0.02544   -0.00099    0.00262    0.00046
C3    1    0.732067    0.440358    0.204328    11.00000    0.02253    0.02581 =
         0.02836    0.00175   -0.00056    0.00010
AFIX  43
H3    6    0.715822    0.408495    0.234599    11.00000   -1.20000
AFIX   0
C4    1    0.808191    0.453175    0.198884    11.00000    0.02189    0.03175 =
         0.03304    0.00128   -0.00601    0.00240
AFIX  43
H4    6    0.844844    0.429303    0.224878    11.00000   -1.20000
AFIX   0
C5    1    0.830526    0.500503    0.155790    11.00000    0.02217    0.03615 =
         0.04142    0.00046   -0.00151   -0.00111
AFIX  43
H5    6    0.882771    0.509114    0.152791    11.00000   -1.20000
AFIX   0
C6    1    0.778760    0.535875    0.116700    11.00000    0.01762    0.03554 =
         0.03357    0.00757    0.00676    0.00038
AFIX  43
H6    6    0.794479    0.568956    0.087567    11.00000   -1.20000
AFIX   0
F1    3    0.648171    0.554888    0.087181    11.00000    0.01611    0.04307 =
         0.02212    0.00438    0.00431    0.00111
F2    3    0.604170    0.465565    0.167788    11.00000    0.01622    0.03689 =
         0.03612    0.00731   -0.00177    0.00019
RESI 0

REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C5 ON F007 C03K C05L OCC 11
REM !RESI FBEN
RESI 17 FBEN

C1    1   -0.114220    0.448514    0.639448    11.00000    0.02923    0.02847 =
         0.03510   -0.00491    0.00153   -0.00880
C2    1   -0.146963    0.493158    0.597058    11.00000    0.02722    0.02957 =
         0.03078   -0.00555    0.00159   -0.00731
C3    1   -0.223197    0.494300    0.581759    11.00000    0.02605    0.05562 =
         0.04979   -0.00060   -0.00315   -0.00797
AFIX  43
H3    6   -0.245582    0.525324    0.551853    11.00000   -1.20000
AFIX   0
C4    1   -0.265955    0.447412    0.612535    11.00000    0.03178    0.06802 =
         0.04773   -0.00391   -0.00345   -0.02333
AFIX  43
H4    6   -0.318999    0.446323    0.603641    11.00000   -1.20000
AFIX   0
C5    1   -0.232402    0.402406    0.655850    11.00000    0.04290    0.06540 =
         0.05030    0.00303    0.00914   -0.02654
AFIX  43
H5    6   -0.263050    0.370968    0.675909    11.00000   -1.20000
AFIX   0
C6    1   -0.155873    0.401982    0.670626    11.00000    0.04279    0.03928 =
         0.03424   -0.00445    0.00084   -0.01929
AFIX  43
H6    6   -0.132907    0.371350    0.700645    11.00000   -1.20000
AFIX   0
F1    3   -0.037304    0.453204    0.651522    11.00000    0.02668    0.02473 =
         0.04374    0.00690    0.00012   -0.00644
F2    3   -0.101155    0.539354    0.570580    11.00000    0.02221    0.03111 =
         0.04452    0.00376   -0.00154   -0.00513
RESI 0

REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C5 ON F00R C05U C06W OCC 11
REM !RESI FBEN
RESI 16 FBEN
C1    1    0.381517    0.445643    0.162424    11.00000    0.01990    0.03514 =
         0.03732   -0.00830    0.00157   -0.00772
C2    1    0.342888    0.487324    0.121022    11.00000    0.02181    0.04345 =
         0.03876   -0.00366    0.00032   -0.00633
C3    1    0.266294    0.481470    0.107114    11.00000    0.02752    0.06022 =
         0.05099    0.00041   -0.01283   -0.00731
AFIX  43
H3    6    0.239744    0.510825    0.077941    11.00000   -1.20000
AFIX   0
C4    1    0.229780    0.431115    0.137389    11.00000    0.02862    0.06682 =
         0.06492   -0.00470   -0.00115   -0.01845
AFIX  43
H4    6    0.177178    0.425145    0.128519    11.00000   -1.20000
AFIX   0
C5    1    0.269118    0.389331    0.180486    11.00000    0.03843    0.05896 =
         0.06565    0.00729    0.01066   -0.02084
AFIX  43
H5    6    0.242576    0.355972    0.201908    11.00000   -1.20000
AFIX   0
C6    1    0.346069    0.394942    0.193126    11.00000    0.03902    0.04297 =
         0.05163   -0.00504   -0.00011   -0.01774
AFIX  43
H6    6    0.373317    0.365374    0.221554    11.00000   -1.20000
AFIX   0
F1    3    0.457767    0.455902    0.173292    11.00000    0.01798    0.03096 =
         0.04296    0.00673    0.00058   -0.00593
F2    3    0.384545    0.536703    0.094393    11.00000    0.02175    0.03600 =
         0.03790   -0.00086    0.00326   -0.00201
RESI 0
REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C5 ON F00C C04K C06A OCC 11
REM !RESI FBEN
RESI 15 FBEN
C1    1    0.211990    0.525432    0.625155    11.00000    0.01854    0.03010 =
         0.02685   -0.00401    0.00197    0.00513
C2    1    0.186798    0.473746    0.661493    11.00000    0.02034    0.03101 =
         0.02851   -0.00243   -0.00200   -0.00360
C3    1    0.235334    0.438154    0.702393    11.00000    0.02447    0.03277 =
         0.02664    0.00012    0.00186    0.00423
AFIX  43
H3    6    0.217812    0.402728    0.727540    11.00000   -1.20000
AFIX   0
C4    1    0.310500    0.455494    0.705825    11.00000    0.01936    0.04487 =
         0.04310   -0.00148   -0.00164    0.00661
AFIX  43
H4    6    0.345476    0.431466    0.733457    11.00000   -1.20000
AFIX   0
C5    1    0.335561    0.507775    0.669252    11.00000    0.01577    0.04779 =
         0.04180   -0.00791    0.00241   -0.00033
AFIX  43
H5    6    0.387440    0.519161    0.672319    11.00000   -1.20000
AFIX   0
C6    1    0.286131    0.543125    0.628749    11.00000    0.01732    0.04256 =
         0.05122   -0.00245    0.00646    0.00245
AFIX  43
H6    6    0.303108    0.578956    0.603886    11.00000   -1.20000
AFIX   0
F1    3    0.157991    0.558837    0.587609    11.00000    0.01937    0.04089 =
         0.03141    0.01024    0.00845    0.00215
F2    3    0.110400    0.462313    0.657611    11.00000    0.01961    0.02544 =
         0.04081    0.00370    0.00134   -0.00116
RESI 0
REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C5 ON F00P C05G C06D OCC 11
REM !RESI FBEN
RESI 14 CCF3
O1    2    0.095000    0.626986    0.404825    11.00000    0.02097    0.03359 =
         0.04283   -0.00745    0.00950   -0.00299
C1    1    0.156858    0.665578    0.398441    11.00000    0.02009    0.04118 =
         0.02713    0.00052    0.00338   -0.00748
C2    1    0.228438    0.622513    0.407863    11.00000    0.02221    0.06275 =
         0.04725    0.01273   -0.00233    0.00272
F1    3    0.235163    0.584665    0.353742    11.00000    0.05092    0.07028 =
         0.07915   -0.00325    0.02050    0.01141
F2    3    0.290691    0.657121    0.418603    11.00000    0.02325    0.07793 =
         0.08260    0.02863   -0.00013   -0.00897
F3    3    0.222662    0.582551    0.460755    11.00000    0.04033    0.06695 =
         0.06152    0.02603    0.00449    0.00652
C3    1    0.158552    0.719474    0.452515    11.00000    0.04205    0.05164 =
         0.04069   -0.00740    0.00833   -0.01881
F4    3    0.090061    0.744981    0.457710    11.00000    0.04275    0.06131 =
         0.05059   -0.01215    0.01651   -0.01070
F5    3    0.179333    0.693793    0.512759    11.00000    0.06930    0.08428 =
         0.03796    0.00369   -0.00471   -0.03184
F6    3    0.206165    0.767218    0.439574    11.00000    0.04732    0.05099 =
         0.05506   -0.00619    0.00640   -0.02621
C4    1    0.155039    0.696320    0.328239    11.00000    0.02421    0.05692 =
         0.04074    0.00725   -0.00125   -0.00768
F7    3    0.101937    0.743180    0.324757    11.00000    0.03995    0.05928 =
         0.07491    0.02271    0.00537    0.01094
F8    3    0.220671    0.722189    0.314197    11.00000    0.02991    0.07926 =
         0.03843    0.01261    0.00920   -0.00997
F9    3    0.135001    0.654267    0.281295    11.00000    0.06262    0.07847 =
         0.03038   -0.00667    0.00686   -0.01510
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01Y C05W C055 OCC 11 RESI
REM !CCF3
RESI 13 CCF3
O1    2   -0.024817    0.536907    0.413886    11.00000    0.02334    0.02034 =
         0.03120   -0.00054   -0.00394    0.00150
C1    1   -0.011382    0.473981    0.403499    11.00000    0.02901    0.02758 =
         0.02807    0.00021    0.00373    0.00336
C2    1    0.044760    0.447289    0.459037    11.00000    0.04227    0.03111 =
         0.02824   -0.00523   -0.00500    0.00909
F1    3    0.021660    0.462075    0.520376    11.00000    0.06342    0.04008 =
         0.02904   -0.00126   -0.00164    0.01269
F2    3    0.054468    0.384020    0.456246    11.00000    0.08314    0.03018 =
         0.05383    0.00121   -0.00944    0.02249
F3    3    0.112296    0.474299    0.454659    11.00000    0.03167    0.07269 =
         0.06291    0.01234   -0.01706    0.00312
C3    1    0.022374    0.463286    0.334389    11.00000    0.03936    0.04472 =
         0.02987   -0.01271    0.00046    0.00145
F4    3   -0.026673    0.479831    0.285163    11.00000    0.05665    0.06613 =
         0.02791   -0.00682   -0.00131    0.01093
F5    3    0.081575    0.501733    0.327104    11.00000    0.05857    0.13661 =
         0.05402   -0.03414    0.03007   -0.04312
F6    3    0.043370    0.403232    0.323351    11.00000    0.12063    0.05721 =
         0.04454   -0.00988    0.00933    0.03404
C4    1   -0.087101    0.437291    0.405035    11.00000    0.04338    0.02741 =
         0.03660   -0.00680   -0.00108   -0.00984
F7    3   -0.140458    0.466803    0.368186    11.00000    0.03174    0.09526 =
         0.07533    0.02237   -0.01075   -0.01578
F8    3   -0.083162    0.377548    0.381100    11.00000    0.05549    0.04019 =
         0.20103   -0.04446    0.01552   -0.01454
F9    3   -0.111748    0.435248    0.465108    11.00000    0.08468    0.13569 =
         0.04008   -0.01343    0.02028   -0.07024
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O032 C04F C06B OCC 11 RESI
REM !CCF3
RESI 12 CCF3
O1    2   -0.058424    0.668285    0.428227    11.00000    0.02750    0.03387 =
         0.03444   -0.00350   -0.00898    0.00843
C1    1   -0.115661    0.689749    0.387698    11.00000    0.02576    0.02955 =
         0.03432    0.00199   -0.00302    0.00735
C2    1   -0.191123    0.671222    0.418231    11.00000    0.03330    0.04790 =
         0.03576   -0.00001    0.00374    0.00305
F1    3   -0.200499    0.705322    0.474597    11.00000    0.05443    0.06871 =
         0.04046   -0.00538    0.01325    0.01336
F2    3   -0.250945    0.681776    0.377464    11.00000    0.02275    0.07758 =
         0.04526    0.01054    0.00552    0.00892
F3    3   -0.190785    0.609087    0.436701    11.00000    0.05574    0.05105 =
         0.04528    0.00857    0.01733   -0.00293
C3    1   -0.115866    0.660371    0.316881    11.00000    0.01827    0.04214 =
         0.03314    0.00422   -0.00352    0.00258
F4    3   -0.045032    0.655239    0.298411    11.00000    0.02781    0.07825 =
         0.03143   -0.01010    0.00738    0.00967
F5    3   -0.144964    0.600966    0.313973    11.00000    0.04438    0.04462 =
         0.03944   -0.00407   -0.00985   -0.00407
F6    3   -0.154331    0.695646    0.270985    11.00000    0.03281    0.05222 =
         0.02162    0.00462   -0.00608    0.00141
C4    1   -0.109975    0.764237    0.382936    11.00000    0.03249    0.03251 =
         0.04923    0.00274   -0.00434    0.00693
F7    3   -0.053759    0.780839    0.344535    11.00000    0.04097    0.03993 =
         0.07317    0.00770    0.00389   -0.00385
F8    3   -0.172331    0.792841    0.357583    11.00000    0.04533    0.05045 =
         0.05894    0.00752   -0.00102    0.02555
F9    3   -0.093275    0.789617    0.442896    11.00000    0.07642    0.03382 =
         0.05477   -0.01197   -0.01625    0.01026
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O038 C05J C04Q OCC 11 RESI
REM !CCF3
RESI 11 CCF3
O1    2    0.486090    0.523332   -0.090189    11.00000    0.03977    0.02468 =
         0.04050   -0.00159   -0.01453   -0.00151
C1    1    0.485771    0.458342   -0.081903    11.00000    0.03139    0.02298 =
         0.02890   -0.00129   -0.00392    0.00454
C2    1    0.514283    0.426282   -0.145435    11.00000    0.03900    0.05053 =
         0.02478   -0.00514    0.00209    0.00077
F1    3    0.589042    0.430126   -0.147062    11.00000    0.04026    0.12344 =
         0.05671   -0.00753    0.01757    0.01209
F2    3    0.496740    0.362247   -0.148208    11.00000    0.10863    0.05098 =
         0.05116   -0.01506    0.00773    0.01109
F3    3    0.484128    0.453668   -0.200999    11.00000    0.05346    0.05539 =
         0.01930   -0.00765   -0.00196    0.00164
C3    1    0.403241    0.435578   -0.072027    11.00000    0.03717    0.04670 =
         0.03634   -0.00540    0.00017   -0.00267
F4    3    0.371213    0.475627   -0.028970    11.00000    0.04634    0.09080 =
         0.03291   -0.01527    0.00581    0.00744
F5    3    0.361731    0.440121   -0.128482    11.00000    0.03373    0.08043 =
         0.03579   -0.00324    0.00035   -0.00804
F6    3    0.399481    0.377365   -0.046282    11.00000    0.05625    0.05089 =
         0.08442    0.00950    0.00267   -0.01883
C4    1    0.536636    0.437264   -0.020447    11.00000    0.03666    0.03365 =
         0.02731    0.00115   -0.00023    0.00340
F7    3    0.505956    0.454808    0.037204    11.00000    0.05525    0.02960 =
         0.02376   -0.00020   -0.00074    0.00754
F8    3    0.548897    0.373669   -0.017200    11.00000    0.06327    0.02610 =
         0.04552   -0.00074   -0.00386    0.01050
F9    3    0.603729    0.467066   -0.020104    11.00000    0.03537    0.05143 =
         0.05099    0.00151   -0.01317   -0.00359
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F00H C04G C04N OCC 11 RESI
REM !CCF3
RESI 10 CCF3
O1    2    0.606359    0.613905   -0.067566    11.00000    0.02292    0.04127 =
         0.03839    0.01478    0.01571    0.00513
C1    1    0.662589    0.638355   -0.104711    11.00000    0.01814    0.04331 =
         0.02920    0.00252    0.00657   -0.00526
C2    1    0.655894    0.713134   -0.109037    11.00000    0.03563    0.04717 =
         0.04712    0.00810    0.00507   -0.00212
F1    3    0.602650    0.729813   -0.155130    11.00000    0.03378    0.05375 =
         0.06600    0.02106    0.00289    0.00827
F2    3    0.720536    0.740359   -0.125693    11.00000    0.04062    0.06720 =
         0.10052    0.03285   -0.00425   -0.02128
F3    3    0.639088    0.737920   -0.050197    11.00000    0.09242    0.04828 =
         0.05670   -0.00851    0.00697    0.02091
C3    1    0.737906    0.619444   -0.067627    11.00000    0.01342    0.04119 =
         0.04195   -0.00328    0.00249   -0.00500
F4    3    0.738525    0.557524   -0.049604    11.00000    0.03763    0.04321 =
         0.04162    0.00176   -0.00636    0.01087
F5    3    0.750621    0.653506   -0.011974    11.00000    0.04510    0.05003 =
         0.03848   -0.00274   -0.00793   -0.00462
F6    3    0.796836    0.628529   -0.105603    11.00000    0.01499    0.10522 =
         0.04680    0.01220    0.00618   -0.00047
C4    1    0.658022    0.609098   -0.175525    11.00000    0.03278    0.05639 =
         0.03706   -0.00301   -0.00433    0.01081
F7    3    0.684171    0.548343   -0.174694    11.00000    0.07302    0.06048 =
         0.05678   -0.02249   -0.01833    0.02783
F8    3    0.698211    0.644425   -0.217699    11.00000    0.04746    0.11687 =
         0.02764    0.00902    0.00788    0.01721
F9    3    0.586986    0.607431   -0.199915    11.00000    0.03890    0.08057 =
         0.05801   -0.00408   -0.02211    0.01580
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01R C04H C05Z OCC 11 RESI
REM !CCF3
RESI 9 CCF3
O1    2    0.457119    0.659221   -0.090027    11.00000    0.02249    0.03252 =
         0.03036    0.00406    0.00451    0.00709
C1    1    0.393477    0.678987   -0.123137    11.00000    0.02428    0.02738 =
         0.02809    0.00436   -0.00007    0.00471
C2    1    0.397325    0.663879   -0.198766    11.00000    0.03271    0.04213 =
         0.03144    0.00314    0.00305    0.00562
F1    3    0.446720    0.703276   -0.226426    11.00000    0.03730    0.05697 =
         0.03325    0.01168    0.00872    0.00501
F2    3    0.331601    0.670414   -0.233021    11.00000    0.03144    0.07791 =
         0.03426    0.00432   -0.00571    0.00523
F3    3    0.421754    0.603262   -0.207943    11.00000    0.05586    0.04498 =
         0.03796   -0.01029    0.00136    0.00817
C3    1    0.322782    0.646272   -0.095804    11.00000    0.02474    0.04327 =
         0.03586    0.00761   -0.00458   -0.00162
F4    3    0.330234    0.640458   -0.029784    11.00000    0.04320    0.08698 =
         0.03391    0.01499    0.00647   -0.01699
F5    3    0.314702    0.585986   -0.119505    11.00000    0.03810    0.04473 =
         0.05850    0.00432   -0.00003   -0.00576
F6    3    0.259115    0.677756   -0.111222    11.00000    0.01776    0.06134 =
         0.04812   -0.00080    0.00523    0.00208
C4    1    0.386979    0.753118   -0.113482    11.00000    0.03413    0.03334 =
         0.03676    0.00038   -0.00026    0.00366
F7    3    0.366928    0.766832   -0.052022    11.00000    0.05335    0.04677 =
         0.04439   -0.01054    0.01471    0.00539
F8    3    0.335515    0.780297   -0.156414    11.00000    0.03860    0.04688 =
         0.05694    0.01702    0.00160    0.01314
F9    3    0.451912    0.782845   -0.122652    11.00000    0.03756    0.03553 =
         0.07293    0.00316    0.00871    0.00237
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F016 C03U C05E OCC 11 RESI
REM !CCF3
RESI 8 CCF3
Part 0 11
O1    2    0.387723    0.320875    0.437664    11.00000    0.03064    0.05739 =
         0.03566   -0.00319   -0.00358    0.01754
C1    1    0.332903    0.365070    0.438707    11.00000    0.01858    0.04959 =
         0.04631    0.00958    0.00333    0.00970
C2    1    0.365863    0.430578    0.414008    11.00000    0.04418    0.06108 =
         0.07507    0.02473    0.00673    0.01193
F1    3    0.366329    0.427256    0.346004    11.00000    0.09658    0.05614 =
         0.06588    0.02605    0.02080   -0.01372
F2    3    0.324855    0.480460    0.430536    11.00000    0.08980    0.04766 =
         0.11562    0.00842    0.01061    0.01914
F3    3    0.434783    0.441608    0.443511    11.00000    0.05269    0.04654 =
         0.07939   -0.00042   -0.00122   -0.00274
C3    1    0.300526    0.374215    0.509311    11.00000    0.03310    0.08061 =
         0.04269    0.02156    0.00759    0.01485
F4    3    0.295623    0.316044    0.538439    11.00000    0.03968    0.09097 =
         0.04398    0.02628    0.00112   -0.00870
F5    3    0.351668    0.410076    0.547948    11.00000    0.09007    0.09015 =
         0.05952   -0.02762   -0.01541    0.03074
F6    3    0.235505    0.404059    0.507963    11.00000    0.05147    0.12317 =
         0.06199   -0.00880    0.01114    0.03699
C4    1    0.266200    0.344466    0.390597    11.00000    0.04658    0.07547 =
         0.05363    0.00270    0.00363   -0.00111
F7    3    0.222560    0.302090    0.422414    11.00000    0.04029    0.10118 =
         0.12564    0.04550   -0.00603   -0.02524
F8    3    0.224245    0.397144    0.371770    11.00000    0.06731    0.14480 =
         0.06261    0.01975   -0.00697    0.05619
F9    3    0.291569    0.318429    0.335446    11.00000    0.07453    0.07579 =
         0.03767   -0.00111   -0.00638   -0.01199
Part 0
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON C04J C06C C071 OCC 11 RESI
REM !CCF3
RESI 7 CCF3
Part 1 21
O1    2    0.478914    0.211826    0.449945    21.00000    0.05165    0.01570 =
         0.04404   -0.00779    0.01372   -0.00607
C1    1    0.445757    0.154012    0.439932    21.00000    0.03922    0.02231 =
         0.03614   -0.00149    0.00544   -0.00511
C2    1    0.411570    0.128671    0.504542    21.00000    0.02666    0.02955 =
         0.03937   -0.00037   -0.00686   -0.01154
F1    3    0.464212    0.108857    0.548611    21.00000    0.04178    0.06315 =
         0.03317    0.01561   -0.00482   -0.01551
F2    3    0.367247    0.076792    0.493494    21.00000    0.10937    0.07345 =
         0.04013    0.01468   -0.01643   -0.07447
F3    3    0.372225    0.173595    0.534038    21.00000    0.04207    0.06606 =
         0.05630    0.01308    0.02253    0.00688
C3    1    0.380183    0.158572    0.385945    21.00000    0.06239    0.03799 =
         0.04436    0.00763   -0.00603   -0.01290
F4    3    0.400548    0.196058    0.335826    21.00000    0.09151    0.03981 =
         0.02910   -0.00252   -0.00827   -0.02628
F5    3    0.317642    0.185289    0.408971    21.00000    0.03904    0.06533 =
         0.07024    0.01668   -0.01491   -0.00425
F6    3    0.359287    0.101105    0.361554    21.00000    0.12059    0.04779 =
         0.04684   -0.00186   -0.01977   -0.03500
C4    1    0.504648    0.104261    0.417595    21.00000    0.05665    0.01909 =
         0.07836   -0.00827    0.03004   -0.00844
F7    3    0.520201    0.116889    0.354246    21.00000    0.13201    0.08041 =
         0.07164   -0.01497    0.05420    0.02656
F8    3    0.480028    0.043623    0.422337    21.00000    0.06529    0.02068 =
         0.18097   -0.03014    0.04780   -0.01880
F9    3    0.568690    0.108401    0.454404    21.00000    0.04138    0.02636 =
         0.09381   -0.01648    0.03087    0.00157
Part 0
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O021 C04S C070 OCC 11 RESI
REM !CCF3
RESI 6 CCF3
O1    2    0.468880    0.301307    0.558288    11.00000    0.02077    0.04101 =
         0.02186    0.00687    0.00183   -0.00706
C1    1    0.504737    0.307787    0.618151    11.00000    0.02898    0.02482 =
         0.02118    0.00232    0.00223    0.00164
C2    1    0.450837    0.281872    0.670999    11.00000    0.04401    0.03899 =
         0.03071    0.00755    0.00493   -0.01181
F1    3    0.443410    0.218320    0.666283    11.00000    0.09722    0.03835 =
         0.05087    0.00292    0.01242   -0.02922
F2    3    0.475653    0.295363    0.733198    11.00000    0.07214    0.06609 =
         0.02354    0.00371    0.00683   -0.01618
F3    3    0.382593    0.306830    0.662454    11.00000    0.03950    0.06043 =
         0.04238   -0.00324    0.01834   -0.01305
C3    1    0.524460    0.379390    0.634380    11.00000    0.03738    0.03172 =
         0.03897    0.00218    0.01145   -0.00251
F4    3    0.551798    0.407850    0.581067    11.00000    0.04023    0.03411 =
         0.03355    0.00252    0.00941   -0.01087
F5    3    0.466295    0.412193    0.654157    11.00000    0.05168    0.03484 =
         0.06499   -0.01649    0.02370    0.00483
F6    3    0.578074    0.385923    0.685342    11.00000    0.04210    0.05675 =
         0.04903   -0.01390   -0.00344   -0.00273
C4    1    0.578169    0.268286    0.622840    11.00000    0.03330    0.03389 =
         0.04518    0.00454   -0.00654    0.00228
F7    3    0.632286    0.296788    0.590280    11.00000    0.02697    0.07159 =
         0.04983   -0.00115    0.00837    0.01392
F8    3    0.606033    0.257033    0.683643    11.00000    0.06131    0.09828 =
         0.04445    0.02034   -0.01044    0.02195
F9    3    0.567896    0.210910    0.592346    11.00000    0.05651    0.04282 =
         0.12316   -0.02120   -0.01375    0.01737
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01W C04W C05Q OCC 11 RESI
REM !CCF3
RESI 5 CCF3
O1    2    0.549203    0.329237    0.446329    11.00000    0.01713    0.04048 =
         0.02574   -0.00261    0.00863   -0.00834
C1    1    0.600107    0.336302    0.398426    11.00000    0.02165    0.04194 =
         0.02300   -0.00233    0.00975   -0.00633
C2    1    0.649428    0.395731    0.416838    11.00000    0.04933    0.04965 =
         0.03742   -0.00391    0.01854   -0.02020
F1    3    0.698587    0.382308    0.468531    11.00000    0.05405    0.10797 =
         0.03459   -0.01710    0.00669   -0.03301
F2    3    0.689417    0.416343    0.365327    11.00000    0.07571    0.08209 =
         0.04271    0.00122    0.02309   -0.05235
F3    3    0.608608    0.444826    0.436937    11.00000    0.09030    0.03731 =
         0.06153   -0.01079    0.03039   -0.02032
C3    1    0.559015    0.347871    0.328945    11.00000    0.02825    0.03603 =
         0.03437    0.00203    0.00725   -0.00366
F4    3    0.501948    0.307676    0.318681    11.00000    0.03334    0.05646 =
         0.02231    0.00132   -0.00395   -0.01494
F5    3    0.531937    0.408218    0.323813    11.00000    0.07823    0.03911 =
         0.04820    0.01747    0.00782    0.01089
F6    3    0.604631    0.339662    0.278097    11.00000    0.05288    0.06319 =
         0.02924   -0.00685    0.01671   -0.01644
C4    1    0.650734    0.274976    0.395076    11.00000    0.02653    0.06476 =
         0.05202   -0.00754   -0.00508    0.01438
F7    3    0.615228    0.227706    0.361243    11.00000    0.06742    0.05040 =
         0.04295   -0.00890    0.00694    0.01613
F8    3    0.715202    0.286455    0.365986    11.00000    0.03665    0.09605 =
         0.08520   -0.01774    0.01643    0.01526
F9    3    0.668616    0.253128    0.456828    11.00000    0.06838    0.08830 =
         0.05365   -0.00339   -0.01508    0.04491
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON C03L C06K C04B OCC 11 RESI
REM !CCF3
RESI 4 CCF3
O1    2    0.094261    0.827435    0.066734    11.00000    0.01793    0.02599 =
         0.03336    0.00266   -0.00221   -0.00716
C1    1    0.166043    0.839094    0.088441    11.00000    0.01636    0.02514 =
         0.02373   -0.00009    0.00268   -0.00247
C2    1    0.191071    0.795346    0.148234    11.00000    0.02670    0.02745 =
         0.03395    0.00454   -0.00050    0.00149
F1    3    0.207495    0.734929    0.128168    11.00000    0.03733    0.02340 =
         0.05566   -0.00102   -0.00063    0.00418
F2    3    0.250375    0.816032    0.184952    11.00000    0.03430    0.03827 =
         0.04423    0.00160   -0.01458   -0.00499
F3    3    0.133854    0.786932    0.189481    11.00000    0.03612    0.05358 =
         0.03731    0.01416    0.01130    0.00781
C3    1    0.170511    0.911627    0.112904    11.00000    0.02574    0.02471 =
         0.04248   -0.00269   -0.00805   -0.00336
F4    3    0.133935    0.950010    0.069334    11.00000    0.04136    0.02308 =
         0.05068    0.00542   -0.00429   -0.00312
F5    3    0.139667    0.917028    0.171546    11.00000    0.05245    0.03942 =
         0.04429   -0.01866   -0.00211    0.00835
F6    3    0.242170    0.931164    0.120704    11.00000    0.02914    0.02541 =
         0.08594   -0.00139   -0.00895   -0.00982
C4    1    0.222190    0.829028    0.032286    11.00000    0.01792    0.04558 =
         0.03392    0.00027    0.00889   -0.00942
F7    3    0.216469    0.877500   -0.012376    11.00000    0.04372    0.06367 =
         0.03590    0.01266    0.01491   -0.00637
F8    3    0.293221    0.824275    0.056307    11.00000    0.01922    0.05679 =
         0.04975   -0.01108    0.00529    0.00265
F9    3    0.204088    0.774697   -0.001278    11.00000    0.02697    0.05152 =
         0.05060   -0.01966    0.00829   -0.00121
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O027 C03H C056 OCC 11 RESI
REM !CCF3
RESI 3 CCF3
O1    2    0.051809    0.696995    0.059869    11.00000    0.02811    0.01843 =
         0.02391    0.00067    0.00480    0.00242
C1    1    0.045666    0.632586    0.052084    11.00000    0.02480    0.02454 =
         0.03163   -0.00157    0.00187   -0.00289
C2    1   -0.033514    0.613743    0.024387    11.00000    0.03187    0.03395 =
         0.07608    0.00347   -0.00812   -0.01081
F1    3   -0.083499    0.620611    0.073318    11.00000    0.03469    0.06360 =
         0.14885    0.00444    0.02516   -0.01166
F2    3   -0.041234    0.552654    0.005987    11.00000    0.05812    0.03710 =
         0.08262   -0.00860   -0.01591   -0.01865
F3    3   -0.059153    0.653925   -0.022799    11.00000    0.06562    0.05634 =
         0.11586    0.02129   -0.04883   -0.02141
C3    1    0.104788    0.608196    0.003280    11.00000    0.04374    0.03282 =
         0.03998   -0.00727    0.01232    0.00498
F4    3    0.170776    0.633962    0.016722    11.00000    0.04233    0.06396 =
         0.09334   -0.03197    0.03726   -0.01405
F5    3    0.083461    0.624165   -0.059328    11.00000    0.11943    0.08277 =
         0.03937    0.00061    0.01933    0.03692
F6    3    0.112541    0.543910    0.004342    11.00000    0.06684    0.02847 =
         0.07591   -0.01481    0.00840    0.01271
C4    1    0.061198    0.599640    0.121331    11.00000    0.05213    0.02592 =
         0.04234    0.00439    0.00770    0.00522
F7    3    0.135011    0.601492    0.139224    11.00000    0.06236    0.05649 =
         0.05106    0.01299   -0.01329   -0.00445
F8    3    0.042065    0.537475    0.121186    11.00000    0.08694    0.02579 =
         0.06112    0.01859    0.00107   -0.00886
F9    3    0.026889    0.629794    0.168583    11.00000    0.10367    0.05655 =
         0.05132    0.01782    0.03506    0.02223
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01U C04C C03V OCC 11 RESI
REM !CCF3
RESI 2 CCF3
O1    2   -0.058732    0.797951    0.049884    11.00000    0.01499    0.02769 =
         0.02824   -0.00172    0.00295    0.00102
C1    1   -0.104949    0.824858    0.094016    11.00000    0.01655    0.02682 =
         0.03668   -0.00360    0.00465    0.00058
C2    1   -0.116623    0.897564    0.077450    11.00000    0.03192    0.03168 =
         0.02486   -0.01055    0.00113    0.00070
F1    3   -0.161930    0.905568    0.022254    11.00000    0.03843    0.04242 =
         0.03695    0.00550   -0.00168    0.00591
F2    3   -0.149445    0.929433    0.126817    11.00000    0.04123    0.04007 =
         0.04191   -0.00997    0.00908    0.01226
F3    3   -0.051353    0.926614    0.067286    11.00000    0.03860    0.02844 =
         0.03801   -0.00344   -0.00255   -0.00813
C3    1   -0.071550    0.818881    0.167380    11.00000    0.02697    0.04177 =
         0.02998   -0.00081    0.01357    0.00732
F4    3   -0.041683    0.760796    0.176774    11.00000    0.05149    0.04204 =
         0.03670    0.01166    0.01076    0.02046
F5    3   -0.018413    0.862326    0.180509    11.00000    0.03568    0.05114 =
         0.02973   -0.01116    0.00062    0.00548
F6    3   -0.124983    0.825965    0.212781    11.00000    0.05143    0.05576 =
         0.03641   -0.00027    0.02670    0.01866
C4    1   -0.182640    0.789638    0.087138    11.00000    0.01493    0.03888 =
         0.06059   -0.00143    0.01683   -0.00542
F7    3   -0.177924    0.731117    0.114910    11.00000    0.04251    0.02943 =
         0.08831    0.00592    0.02321   -0.01239
F8    3   -0.237317    0.822784    0.115654    11.00000    0.02566    0.05671 =
         0.08882   -0.01864    0.02399   -0.00285
F9    3   -0.204909    0.781418    0.023254    11.00000    0.02088    0.04555 =
         0.07172   -0.01428    0.00009   -0.00674
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01Z C047 C054 OCC 11 RESI
REM !CCF3
RESI 1 CCF3
O1    2    0.033130    0.771917   -0.055943    11.00000    0.02581    0.01905 =
         0.01905   -0.00128    0.00232    0.00586
C1    1    0.015390    0.800406   -0.114413    11.00000    0.02263    0.02445 =
         0.02126   -0.00135    0.00211    0.00330
C2    1   -0.059592    0.772811   -0.145876    11.00000    0.03542    0.03337 =
         0.02461   -0.00263    0.00078   -0.00887
F1    3   -0.051509    0.712132   -0.166803    11.00000    0.06189    0.04484 =
         0.04674   -0.01187   -0.00558   -0.01461
F2    3   -0.088467    0.807224   -0.196989    11.00000    0.05875    0.06338 =
         0.03257    0.00572   -0.01694   -0.00837
F3    3   -0.111800    0.770959   -0.100006    11.00000    0.03147    0.05285 =
         0.04852   -0.00316    0.00586   -0.00859
C3    1    0.008061    0.875412   -0.107519    11.00000    0.02635    0.02484 =
         0.02993    0.00535    0.00168    0.00598
F4    3    0.062978    0.898489   -0.067474    11.00000    0.03552    0.02958 =
         0.03304    0.00067    0.00071   -0.00301
F5    3   -0.056670    0.891268   -0.080287    11.00000    0.03252    0.03029 =
         0.04097    0.00468    0.01000    0.01162
F6    3    0.008816    0.906209   -0.166269    11.00000    0.05878    0.03164 =
         0.02127    0.00403    0.00269    0.00825
C4    1    0.080211    0.785615   -0.162375    11.00000    0.04202    0.03002 =
         0.02324    0.00161    0.01036    0.00355
F7    3    0.141556    0.819442   -0.144692    11.00000    0.03398    0.04787 =
         0.04636    0.00238    0.01838    0.00394
F8    3    0.060593    0.798913   -0.225801    11.00000    0.06316    0.05121 =
         0.01867    0.00407    0.01555    0.01802
F9    3    0.098410    0.723040   -0.160381    11.00000    0.06447    0.03178 =
         0.03479    0.00361    0.01854    0.01886
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F017 C05Y C05P OCC 11 RESI
REM !CCF3
CA1   5    0.517937    0.550354    0.123175    11.00000    0.01746    0.02456 =
         0.01993   -0.00166    0.00069   -0.00158
F1    3    0.507940    0.593934    0.024008    11.00000    0.03202    0.03234 =
         0.01977   -0.00058    0.00300    0.00402

CA2   5    0.026503    0.551453    0.616211    11.00000    0.01623    0.02279 =
         0.02171   -0.00004   -0.00187   -0.00233
AL4   4    0.029912    0.773709    0.030375    11.00000    0.01785    0.01526 =
         0.01951    0.00043   -0.00197   -0.00017
AL1   4    0.514068    0.598054   -0.060986    11.00000    0.01658    0.02125 =
         0.01969    0.00010   -0.00201    0.00125
AL2   4    0.011409    0.611173    0.437426    11.00000    0.01492    0.02449 =
         0.01957    0.00009   -0.00152    0.00116
AL3   4    0.470933    0.290385    0.472714    11.00000    0.01672    0.02294 =
         0.02342    0.00068    0.00180   -0.00015
F2    3    0.026896    0.606089    0.522461    11.00000    0.02821    0.03065 =
         0.02036    0.00666   -0.00196   -0.00757
RESI CCF3 20

HKLF 4




REM  P21_a.res in P2(1)
REM wR2 = 0.2190, GooF = S = 1.058, Restrained GooF = 0.863 for all data
REM R1 = 0.0863 for 19648 Fo > 4sig(Fo) and 0.1221 for all 25915 data
REM 2475 parameters refined using 35197 restraints

END

WGHT      0.0642     68.5435

REM Highest difference peak  1.205,  deepest hole -0.696,  1-sigma level  0.123
Q1    1   0.4384  0.4052  0.5754  11.00000  0.05    1.20
Q2    1  -0.0762  0.3784  0.4365  11.00000  0.05    0.88
Q3    1   0.2868  0.2506  0.3868  11.00000  0.05    0.85
Q4    1  -0.0586  0.5550  0.6243  11.00000  0.05    0.79
Q5    1   0.2229  0.3262  0.3500  11.00000  0.05    0.78
Q6    1   0.3551  0.2991  0.3226  11.00000  0.05    0.77
Q7    1  -0.0291  0.6054  0.1370  11.00000  0.05    0.74
Q8    1   0.2170  0.3386  0.4713  11.00000  0.05    0.73
Q9    1   0.5723  0.2142  0.6559  11.00000  0.05    0.73
Q10   1   0.5999  0.3173  0.6871  11.00000  0.05    0.71
Q11   1  -0.0175  0.6234 -0.0569  11.00000  0.05    0.69
Q12   1   0.2539  0.4492  0.3976  11.00000  0.05    0.67
Q13   1   0.2604  0.4437  0.3714  11.00000  0.05    0.66
Q14   1   0.5470  0.4405  0.4330  11.00000  0.05    0.66
Q15   1   0.0762  0.5535  0.6285  11.00000  0.05    0.62
Q16   1  -0.0833  0.6442  0.0239  11.00000  0.05    0.62
Q17   1  -0.0653  0.6074  0.4507  11.00000  0.05    0.60
Q18   1   0.0555  0.5794  0.6802  11.00000  0.05    0.60
Q19   1   0.5432  0.0707  0.4765  11.00000  0.05    0.59
Q20   1   0.4843  0.3829 -0.0521  11.00000  0.05    0.59
Q21   1   0.1223  0.6586 -0.0309  11.00000  0.05    0.59
Q22   1   0.3152  0.4084  0.3797  11.00000  0.05    0.58
Q23   1   0.4642  0.6014 -0.0779  11.00000  0.05    0.58
Q24   1   0.4371  0.2047  0.4269  11.00000  0.05    0.57
Q25   1   0.2743  0.3460  0.4791  11.00000  0.05    0.56
Q26   1  -0.0075  0.5523  0.6921  11.00000  0.05    0.54
Q27   1   0.4772  0.5533  0.1111  11.00000  0.05    0.54
Q28   1   0.5795  0.1746  0.4742  11.00000  0.05    0.54
Q29   1   0.4633  0.0594  0.3514  11.00000  0.05    0.51
Q30   1   0.3879  0.4300 -0.0136  11.00000  0.05    0.51
Q31   1   0.4204  0.5589  0.1259  11.00000  0.05    0.51
Q32   1   0.3207  0.5989 -0.0607  11.00000  0.05    0.51
Q33   1   0.7226  0.3481  0.3546  11.00000  0.05    0.50
Q34   1   0.0811  0.6269  0.1563  11.00000  0.05    0.50
Q35   1  -0.1263  0.4811  0.4559  11.00000  0.05    0.50
Q36   1   0.5823  0.4869 -0.1614  11.00000  0.05    0.49
Q37   1   0.3682  0.4392  0.4708  11.00000  0.05    0.49
Q38   1   0.3060  0.3942  0.3677  11.00000  0.05    0.49
Q39   1   0.7009  0.3006  0.4483  11.00000  0.05    0.49
Q40   1   0.2246  0.6581  0.5061  11.00000  0.05    0.48
Q41   1   0.6199  0.5187  0.0748  11.00000  0.05    0.48
Q42   1   0.3014  0.2973  0.3744  11.00000  0.05    0.48
Q43   1   0.3555  0.5705 -0.1842  11.00000  0.05    0.47
Q44   1  -0.1988  0.5229  0.8392  11.00000  0.05    0.47
Q45   1   0.4281  0.7770 -0.0358  11.00000  0.05    0.47
Q46   1   0.5605  0.4996  0.0877  11.00000  0.05    0.47
Q47   1   0.3985  0.2865  0.4869  11.00000  0.05    0.47
Q48   1  -0.0556  0.7160  0.2856  11.00000  0.05    0.46
Q49   1   0.5198  0.4116  0.6736  11.00000  0.05    0.46
Q50   1  -0.1353  0.4226  0.3581  11.00000  0.05    0.46
Q51   1  -0.0394  0.9215  0.1742  11.00000  0.05    0.46
Q52   1   0.3156  0.7150 -0.0344  11.00000  0.05    0.45
Q53   1   0.2589  0.6042 -0.0732  11.00000  0.05    0.45
Q54   1   0.0203  0.5569  0.5740  11.00000  0.05    0.45
Q55   1   0.5679  0.6428 -0.0865  11.00000  0.05    0.45
Q56   1   0.6596  0.4678  0.0020  11.00000  0.05    0.45
Q57   1   0.5830  0.5500  0.1009  11.00000  0.05    0.45
Q58   1   0.4090  0.3685 -0.1038  11.00000  0.05    0.45
Q59   1   0.3987  0.3374  0.7126  11.00000  0.05    0.45
Q60   1   0.2546  0.5619  0.0838  11.00000  0.05    0.44
Q61   1  -0.0180  0.7996 -0.0466  11.00000  0.05    0.44
Q62   1   0.3796  0.2530  0.6147  11.00000  0.05    0.44
Q63   1  -0.2024  0.9175  0.1156  11.00000  0.05    0.44
Q64   1   0.0791  0.6144  0.7022  11.00000  0.05    0.43
Q65   1  -0.1842  0.8831  0.1243  11.00000  0.05    0.43
Q66   1   0.3798  0.6694  0.0621  11.00000  0.05    0.43
Q67   1  -0.1941  0.8691  0.1094  11.00000  0.05    0.43
Q68   1   0.7270  0.3996  0.1468  11.00000  0.05    0.43
Q69   1   0.1953  0.6479  0.2880  11.00000  0.05    0.43
Q70   1   0.4340  0.6030 -0.0492  11.00000  0.05    0.43
Q71   1   0.5526  0.2830  0.4617  11.00000  0.05    0.42
Q72   1   0.1357  0.5225  0.5764  11.00000  0.05    0.42
Q73   1   0.0783  0.6883  0.2348  11.00000  0.05    0.42
Q74   1   0.2186  0.6414  0.2651  11.00000  0.05    0.42
Q75   1   0.4320  0.7618 -0.1734  11.00000  0.05    0.42
Q76   1   0.5784  0.3041  0.4748  11.00000  0.05    0.42
Q77   1  -0.1205  0.5505  0.0217  11.00000  0.05    0.42
Q78   1   0.1063  0.7720  0.3796  11.00000  0.05    0.42
Q79   1   0.5422  0.5296  0.1764  11.00000  0.05    0.41
Q80   1   0.4016  0.4434  0.5355  11.00000  0.05    0.41
;
_shelx_res_checksum              13943
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 1969781'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT307_P-1_a               
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        In1 Check 
RESPONSE: In is solely coordinated by hexamethylbenzene and is apart from that
indeed isolated
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C36 H18 Al2 F55 In O6'
_chemical_formula_moiety         'C24 Al2 F55 O6, C12 H18, In'
_chemical_formula_weight         1760.28
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6319(4)
_cell_length_b                   22.3961(8)
_cell_length_c                   24.4869(9)
_cell_angle_alpha                79.1440(10)
_cell_angle_beta                 79.6960(10)
_cell_angle_gamma                77.7590(10)
_cell_volume                     5537.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.269
_cell_measurement_theta_max      25.756
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            152697
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_theta_min         0.856
_diffrn_reflns_theta_max         29.028
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29472
_reflns_number_gt                21161
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2018.1-0'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+9.0605P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         29472
_refine_ls_number_parameters     2194
_refine_ls_number_restraints     35187
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      0.783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_18 C -0.6951(3) 0.21183(16) 0.25691(13) 0.0216(7) Uani 1 1 d . U . . .
C2_18 C -0.7232(3) 0.15905(15) 0.24101(13) 0.0229(7) Uani 1 1 d . U . . .
C3_18 C -0.8418(3) 0.16227(15) 0.22171(13) 0.0228(7) Uani 1 1 d . U . . .
C4_18 C -0.9351(3) 0.21760(15) 0.21947(13) 0.0194(6) Uani 1 1 d . U . . .
C5_18 C -0.9090(3) 0.26912(15) 0.23765(13) 0.0191(6) Uani 1 1 d . U . . .
C6_18 C -0.7887(3) 0.26718(15) 0.25494(13) 0.0203(6) Uani 1 1 d . U . . .
C7_18 C -0.5679(4) 0.2073(2) 0.27815(17) 0.0395(10) Uani 1 1 d . U . . .
H7A_18 H -0.496143 0.203255 0.246986 0.059 Uiso 1 1 calc R U . . .
H7B_18 H -0.555179 0.170989 0.307383 0.059 Uiso 1 1 calc R U . . .
H7C_18 H -0.569760 0.244673 0.293839 0.059 Uiso 1 1 calc R U . . .
C8_18 C -0.6286(4) 0.09820(18) 0.24791(18) 0.0404(10) Uani 1 1 d . U . . .
H8A_18 H -0.648754 0.070106 0.225831 0.061 Uiso 1 1 calc R U . . .
H8B_18 H -0.636218 0.079640 0.287654 0.061 Uiso 1 1 calc R U . . .
H8C_18 H -0.539732 0.105449 0.234699 0.061 Uiso 1 1 calc R U . . .
C9_18 C -0.8680(5) 0.10543(18) 0.20519(18) 0.0408(10) Uani 1 1 d . U . . .
H9A_18 H -0.958512 0.112462 0.198476 0.061 Uiso 1 1 calc R U . . .
H9B_18 H -0.852963 0.070439 0.235486 0.061 Uiso 1 1 calc R U . . .
H9C_18 H -0.809656 0.096228 0.170810 0.061 Uiso 1 1 calc R U . . .
C10_18 C -1.0639(4) 0.22247(18) 0.19972(16) 0.0318(8) Uani 1 1 d . U . . .
H10A_18 H -1.080130 0.260192 0.172294 0.048 Uiso 1 1 calc R U . . .
H10B_18 H -1.133484 0.224040 0.231900 0.048 Uiso 1 1 calc R U . . .
H10C_18 H -1.061757 0.186348 0.182136 0.048 Uiso 1 1 calc R U . . .
C11_18 C -1.0139(4) 0.32661(17) 0.24027(17) 0.0318(8) Uani 1 1 d . U . . .
H11A_18 H -1.031735 0.345018 0.202198 0.048 Uiso 1 1 calc R U . . .
H11B_18 H -0.984351 0.356561 0.257164 0.048 Uiso 1 1 calc R U . . .
H11C_18 H -1.093490 0.315369 0.263157 0.048 Uiso 1 1 calc R U . . .
C12_18 C -0.7627(4) 0.32349(18) 0.27350(16) 0.0329(8) Uani 1 1 d . U . . .
H12A_18 H -0.668651 0.320686 0.271115 0.049 Uiso 1 1 calc R U . . .
H12B_18 H -0.804090 0.325482 0.312387 0.049 Uiso 1 1 calc R U . . .
H12C_18 H -0.798388 0.360827 0.249033 0.049 Uiso 1 1 calc R U . . .
C1_17 C 0.6743(3) 0.79235(15) 0.23435(14) 0.0216(6) Uani 1 1 d . U . . .
C2_17 C 0.7820(3) 0.74423(16) 0.24087(14) 0.0233(7) Uani 1 1 d . U . . .
C3_17 C 0.8871(3) 0.75331(17) 0.26431(14) 0.0260(7) Uani 1 1 d . U . . .
C4_17 C 0.8801(3) 0.80880(17) 0.28495(14) 0.0268(7) Uani 1 1 d . U . . .
C5_17 C 0.7748(3) 0.85797(16) 0.27606(13) 0.0243(7) Uani 1 1 d . U . . .
C6_17 C 0.6734(3) 0.85001(15) 0.24933(14) 0.0235(7) Uani 1 1 d . U . . .
C7_17 C 0.5613(4) 0.78384(18) 0.20823(16) 0.0324(8) Uani 1 1 d . U . . .
H7A_17 H 0.569481 0.803295 0.168727 0.049 Uiso 1 1 calc R U . . .
H7B_17 H 0.479234 0.803155 0.228516 0.049 Uiso 1 1 calc R U . . .
H7C_17 H 0.562152 0.739585 0.210608 0.049 Uiso 1 1 calc R U . . .
C8_17 C 0.7860(4) 0.68388(17) 0.22102(17) 0.0349(9) Uani 1 1 d . U . . .
H8A_17 H 0.807588 0.689074 0.179993 0.052 Uiso 1 1 calc R U . . .
H8B_17 H 0.700740 0.671586 0.232248 0.052 Uiso 1 1 calc R U . . .
H8C_17 H 0.852131 0.651807 0.237942 0.052 Uiso 1 1 calc R U . . .
C9_17 C 1.0075(4) 0.7036(2) 0.2647(2) 0.0457(11) Uani 1 1 d . U . . .
H9A_17 H 1.038266 0.694148 0.226571 0.069 Uiso 1 1 calc R U . . .
H9B_17 H 0.986974 0.666235 0.289766 0.069 Uiso 1 1 calc R U . . .
H9C_17 H 1.075491 0.718137 0.278093 0.069 Uiso 1 1 calc R U . . .
C10_17 C 0.9864(4) 0.8165(2) 0.31508(18) 0.0436(11) Uani 1 1 d . U . . .
H10A_17 H 1.044294 0.841372 0.289323 0.065 Uiso 1 1 calc R U . . .
H10B_17 H 1.036277 0.775806 0.328007 0.065 Uiso 1 1 calc R U . . .
H10C_17 H 0.947475 0.837495 0.347463 0.065 Uiso 1 1 calc R U . . .
C11_17 C 0.7733(4) 0.91943(19) 0.29330(18) 0.0401(10) Uani 1 1 d . U . . .
H11A_17 H 0.806879 0.947376 0.260717 0.060 Uiso 1 1 calc R U . . .
H11B_17 H 0.828118 0.913219 0.322833 0.060 Uiso 1 1 calc R U . . .
H11C_17 H 0.683958 0.937580 0.307531 0.060 Uiso 1 1 calc R U . . .
C12_17 C 0.5675(4) 0.90334(18) 0.23274(17) 0.0362(9) Uani 1 1 d . U . . .
H12A_17 H 0.564629 0.907675 0.192378 0.054 Uiso 1 1 calc R U . . .
H12B_17 H 0.585374 0.941517 0.241233 0.054 Uiso 1 1 calc R U . . .
H12C_17 H 0.483577 0.895527 0.253812 0.054 Uiso 1 1 calc R U . . .
O1_16 O 0.9914(19) 0.8754(9) 0.0030(9) 0.019(3) Uani 0.452(5) 1 d D U P A 2
C1_16 C 0.9115(10) 0.8336(5) 0.0230(4) 0.024(2) Uani 0.452(5) 1 d D U P A 2
C2_16 C 0.9443(7) 0.7970(3) 0.0809(3) 0.0298(17) Uani 0.452(5) 1 d D U P A 2
F1_16 F 1.0701(10) 0.7819(8) 0.0817(5) 0.034(3) Uani 0.452(5) 1 d D U P A 2
F2_16 F 0.8924(19) 0.7462(7) 0.0941(6) 0.040(3) Uani 0.452(5) 1 d D U P A 2
F3_16 F 0.8996(9) 0.8312(4) 0.1206(3) 0.049(2) Uani 0.452(5) 1 d D U P A 2
C3_16 C 0.7668(7) 0.8669(4) 0.0303(4) 0.045(2) Uani 0.452(5) 1 d D U P A 2
F4_16 F 0.7261(13) 0.8827(7) -0.0187(5) 0.086(4) Uani 0.452(5) 1 d D U P A 2
F5_16 F 0.761(2) 0.9171(6) 0.0540(8) 0.088(5) Uani 0.452(5) 1 d D U P A 2
F6_16 F 0.6887(12) 0.8323(7) 0.0641(6) 0.058(4) Uani 0.452(5) 1 d D U P A 2
C4_16 C 0.9332(9) 0.7883(4) -0.0201(3) 0.043(2) Uani 0.452(5) 1 d D U P A 2
F7_16 F 0.934(2) 0.8186(12) -0.0724(5) 0.0538(9) Uani 0.452(5) 1 d D U P A 2
F8_16 F 0.8371(8) 0.7553(4) -0.0102(3) 0.054(2) Uani 0.452(5) 1 d D U P A 2
F9_16 F 1.0470(10) 0.7506(5) -0.0183(4) 0.063(3) Uani 0.452(5) 1 d D U P A 2
O1_15 O 1.522(2) 0.4480(8) 0.1109(10) 0.026(5) Uani 0.304(5) 1 d D U P B 2
C1_15 C 1.6161(12) 0.3977(6) 0.1219(5) 0.020(3) Uani 0.304(5) 1 d D U P B 2
C2_15 C 1.7467(10) 0.4197(5) 0.1198(4) 0.030(2) Uani 0.304(5) 1 d D U P B 2
F1_15 F 1.764(2) 0.4636(9) 0.0762(8) 0.042(6) Uani 0.304(5) 1 d D U P B 2
F2_15 F 1.8480(18) 0.3734(8) 0.1133(11) 0.035(4) Uani 0.304(5) 1 d D U P B 2
F3_15 F 1.7495(11) 0.4397(5) 0.1668(4) 0.048(3) Uani 0.304(5) 1 d D U P B 2
C3_15 C 1.5771(9) 0.3608(5) 0.1806(4) 0.031(2) Uani 0.304(5) 1 d D U P B 2
F4_15 F 1.4863(19) 0.3286(11) 0.1787(9) 0.047(4) Uani 0.304(5) 1 d D U P B 2
F5_15 F 1.526(2) 0.3985(9) 0.2180(8) 0.042(4) Uani 0.304(5) 1 d D U P B 2
F6_15 F 1.6764(11) 0.3210(5) 0.1994(6) 0.052(4) Uani 0.304(5) 1 d D U P B 2
C4_15 C 1.6337(9) 0.3550(4) 0.0763(4) 0.029(2) Uani 0.304(5) 1 d D U P B 2
F7_15 F 1.5155(15) 0.3514(11) 0.0672(10) 0.053(6) Uani 0.304(5) 1 d D U P B 2
F8_15 F 1.7007(10) 0.2992(4) 0.0917(5) 0.045(2) Uani 0.304(5) 1 d D U P B 2
F9_15 F 1.6959(10) 0.3805(6) 0.0285(4) 0.038(2) Uani 0.304(5) 1 d D U P B 2
O1_14 O 0.431(2) 0.4423(7) 0.4212(12) 0.016(3) Uani 0.292(5) 1 d D U P C 2
C1_14 C 0.4114(11) 0.3832(7) 0.4399(5) 0.020(3) Uani 0.292(5) 1 d D U P C 2
C2_14 C 0.3048(10) 0.3847(4) 0.4920(4) 0.026(2) Uani 0.292(5) 1 d D U P C 2
F1_14 F 0.3566(12) 0.3892(5) 0.5362(4) 0.047(3) Uani 0.292(5) 1 d D U P C 2
F2_14 F 0.2533(17) 0.3332(6) 0.5045(8) 0.034(3) Uani 0.292(5) 1 d D U P C 2
F3_14 F 0.2095(11) 0.4332(6) 0.4851(8) 0.026(3) Uani 0.292(5) 1 d D U P C 2
C3_14 C 0.3623(10) 0.3608(5) 0.3924(4) 0.027(2) Uani 0.292(5) 1 d D U P C 2
F4_14 F 0.4344(19) 0.3727(11) 0.3434(7) 0.032(3) Uani 0.292(5) 1 d D U P C 2
F5_14 F 0.2411(8) 0.3904(4) 0.3885(4) 0.040(2) Uani 0.292(5) 1 d D U P C 2
F6_14 F 0.357(3) 0.3016(7) 0.4037(15) 0.046(5) Uani 0.292(5) 1 d D U P C 2
C4_14 C 0.5352(10) 0.3381(4) 0.4567(4) 0.026(2) Uani 0.292(5) 1 d D U P C 2
F7_14 F 0.6134(9) 0.3204(4) 0.4114(4) 0.043(2) Uani 0.292(5) 1 d D U P C 2
F8_14 F 0.511(2) 0.2876(7) 0.4918(8) 0.034(3) Uani 0.292(5) 1 d D U P C 2
F9_14 F 0.6008(13) 0.3656(6) 0.4824(7) 0.023(2) Uani 0.292(5) 1 d D U P C 2
O1_13 O -0.2049(2) 0.08662(11) 0.53975(9) 0.0212(5) Uani 1 1 d D U . . .
C1_13 C -0.2590(3) 0.08561(13) 0.59433(12) 0.0176(6) Uani 1 1 d D U . . .
C2_13 C -0.3795(3) 0.05418(15) 0.60400(14) 0.0255(7) Uani 1 1 d D U . . .
F1_13 F -0.47991(19) 0.09284(10) 0.58278(10) 0.0348(5) Uani 1 1 d D U . . .
F2_13 F -0.4191(2) 0.03678(10) 0.65843(9) 0.0362(5) Uani 1 1 d D U . . .
F3_13 F -0.3542(2) 0.00463(10) 0.57917(10) 0.0351(5) Uani 1 1 d D U . . .
C3_13 C -0.1604(3) 0.04898(14) 0.63386(13) 0.0227(6) Uani 1 1 d D U . . .
F4_13 F -0.04327(19) 0.06359(10) 0.61521(9) 0.0305(5) Uani 1 1 d D U . . .
F5_13 F -0.1474(2) -0.01182(9) 0.63481(9) 0.0298(5) Uani 1 1 d D U . . .
F6_13 F -0.1953(2) 0.06015(10) 0.68664(8) 0.0331(5) Uani 1 1 d D U . . .
C4_13 C -0.3007(3) 0.15329(15) 0.60638(14) 0.0246(7) Uani 1 1 d D U . . .
F7_13 F -0.1982(2) 0.17610(9) 0.61115(9) 0.0332(5) Uani 1 1 d D U . . .
F8_13 F -0.3847(2) 0.15698(10) 0.65437(9) 0.0359(5) Uani 1 1 d D U . . .
F9_13 F -0.3594(2) 0.18967(9) 0.56543(9) 0.0302(5) Uani 1 1 d D U . . .
O1_12 O -0.1214(2) 0.08928(10) 0.42325(9) 0.0195(4) Uani 1 1 d D U . . .
C1_12 C -0.2229(3) 0.10207(14) 0.39328(13) 0.0205(6) Uani 1 1 d D U . . .
C2_12 C -0.3168(3) 0.05633(18) 0.41638(16) 0.0342(8) Uani 1 1 d D U . . .
F1_12 F -0.3959(2) 0.07237(14) 0.46220(10) 0.0526(7) Uani 1 1 d D U . . .
F2_12 F -0.3932(2) 0.05407(13) 0.37854(11) 0.0486(6) Uani 1 1 d D U . . .
F3_12 F -0.2521(3) -0.00020(11) 0.43030(12) 0.0521(7) Uani 1 1 d D U . . .
C3_12 C -0.1657(3) 0.09474(15) 0.33161(14) 0.0256(7) Uani 1 1 d D U . . .
F4_12 F -0.0616(2) 0.12077(11) 0.31546(9) 0.0349(5) Uani 1 1 d D U . . .
F5_12 F -0.1286(2) 0.03542(10) 0.32574(9) 0.0354(5) Uani 1 1 d D U . . .
F6_12 F -0.2509(2) 0.12072(10) 0.29618(9) 0.0358(5) Uani 1 1 d D U . . .
C4_12 C -0.2963(4) 0.16941(17) 0.39526(16) 0.0342(8) Uani 1 1 d D U . . .
F7_12 F -0.2295(3) 0.20963(10) 0.36196(11) 0.0492(7) Uani 1 1 d D U . . .
F8_12 F -0.4136(2) 0.17931(12) 0.37936(11) 0.0508(7) Uani 1 1 d D U . . .
F9_12 F -0.3130(3) 0.18242(12) 0.44710(10) 0.0491(7) Uani 1 1 d D U . . .
O1_11 O 0.0485(2) 0.11484(11) 0.49052(10) 0.0265(5) Uani 1 1 d D U . . .
C1_11 C 0.1063(3) 0.16509(14) 0.47243(13) 0.0197(6) Uani 1 1 d D U . . .
C2_11 C 0.1440(4) 0.17387(15) 0.40784(14) 0.0270(7) Uani 1 1 d D U . . .
F1_11 F 0.0400(2) 0.19987(10) 0.38244(9) 0.0364(5) Uani 1 1 d D U . . .
F2_11 F 0.2328(2) 0.20996(11) 0.39025(9) 0.0394(5) Uani 1 1 d D U . . .
F3_11 F 0.1921(2) 0.12002(10) 0.39024(9) 0.0404(6) Uani 1 1 d D U . . .
C3_11 C 0.2313(3) 0.15306(15) 0.50073(15) 0.0249(7) Uani 1 1 d D U . . .
F4_11 F 0.2066(2) 0.13180(10) 0.55526(9) 0.0317(5) Uani 1 1 d D U . . .
F5_11 F 0.3225(2) 0.11074(10) 0.47776(10) 0.0381(5) Uani 1 1 d D U . . .
F6_11 F 0.2805(2) 0.20402(10) 0.49596(10) 0.0369(5) Uani 1 1 d D U . . .
C4_11 C 0.0148(3) 0.22446(16) 0.48942(15) 0.0299(7) Uani 1 1 d D U . . .
F7_11 F 0.0126(2) 0.22707(11) 0.54402(9) 0.0419(6) Uani 1 1 d D U . . .
F8_11 F 0.0501(2) 0.27567(9) 0.45982(10) 0.0401(5) Uani 1 1 d D U . . .
F9_11 F -0.1062(2) 0.22416(12) 0.48231(11) 0.0431(6) Uani 1 1 d D U . . .
O1_10 O 0.4481(11) 0.4375(4) 0.4213(5) 0.029(2) Uani 0.708(5) 1 d D U P C 1
C1_10 C 0.4093(5) 0.3821(3) 0.4394(2) 0.0169(13) Uani 0.708(5) 1 d D U P C 1
C2_10 C 0.4815(5) 0.3456(2) 0.4880(2) 0.0339(12) Uani 0.708(5) 1 d D U P C 1
F1_10 F 0.4290(6) 0.3679(2) 0.53595(17) 0.0557(14) Uani 0.708(5) 1 d D U P C 1
F2_10 F 0.4745(9) 0.2852(3) 0.4966(4) 0.048(2) Uani 0.708(5) 1 d D U P C 1
F3_10 F 0.6054(7) 0.3510(4) 0.4774(4) 0.081(3) Uani 0.708(5) 1 d D U P C 1
C3_10 C 0.4427(6) 0.3461(2) 0.3888(2) 0.0328(12) Uani 0.708(5) 1 d D U P C 1
F4_10 F 0.4081(10) 0.3839(5) 0.3431(3) 0.050(2) Uani 0.708(5) 1 d D U P C 1
F5_10 F 0.5703(5) 0.32506(19) 0.3793(2) 0.0614(14) Uani 0.708(5) 1 d D U P C 1
F6_10 F 0.3849(11) 0.2980(3) 0.3979(6) 0.041(2) Uani 0.708(5) 1 d D U P C 1
C4_10 C 0.2620(5) 0.3915(2) 0.4602(2) 0.0357(13) Uani 0.708(5) 1 d D U P C 1
F7_10 F 0.1943(4) 0.4056(3) 0.4170(2) 0.0662(15) Uani 0.708(5) 1 d D U P C 1
F8_10 F 0.2250(8) 0.3424(3) 0.4930(4) 0.049(2) Uani 0.708(5) 1 d D U P C 1
F9_10 F 0.2291(8) 0.4383(3) 0.4899(4) 0.077(3) Uani 0.708(5) 1 d D U P C 1
O1_9 O 0.4253(3) 0.56788(11) 0.40234(13) 0.0420(7) Uani 1 1 d D U . . .
C1_9 C 0.3294(3) 0.60159(14) 0.37401(14) 0.0226(6) Uani 1 1 d D U . . .
C2_9 C 0.2020(4) 0.61746(18) 0.41540(15) 0.0347(8) Uani 1 1 d D U . . .
F1_9 F 0.2104(3) 0.66006(11) 0.44503(10) 0.0437(6) Uani 1 1 d D U . . .
F2_9 F 0.1004(2) 0.63929(13) 0.38811(11) 0.0491(6) Uani 1 1 d D U . . .
F3_9 F 0.1805(3) 0.56750(13) 0.45059(11) 0.0673(9) Uani 1 1 d D U . . .
C3_9 C 0.3025(3) 0.56669(15) 0.32942(14) 0.0249(7) Uani 1 1 d D U . . .
F4_9 F 0.4125(2) 0.53500(10) 0.30604(10) 0.0378(5) Uani 1 1 d D U . . .
F5_9 F 0.2257(2) 0.52604(10) 0.35245(10) 0.0374(5) Uani 1 1 d D U . . .
F6_9 F 0.2465(2) 0.60463(10) 0.28841(9) 0.0387(5) Uani 1 1 d D U . . .
C4_9 C 0.3754(3) 0.66209(16) 0.34456(17) 0.0332(8) Uani 1 1 d D U . . .
F7_9 F 0.4688(3) 0.65086(12) 0.30179(13) 0.0615(8) Uani 1 1 d D U . . .
F8_9 F 0.2813(2) 0.70528(10) 0.32418(10) 0.0417(6) Uani 1 1 d D U . . .
F9_9 F 0.4242(3) 0.68722(11) 0.37894(12) 0.0505(7) Uani 1 1 d D U . . .
O1_8 O 0.6732(2) 0.49273(13) 0.40687(11) 0.0347(6) Uani 1 1 d D U . . .
C1_8 C 0.7789(3) 0.48571(15) 0.36668(13) 0.0228(7) Uani 1 1 d D U . . .
C2_8 C 0.8535(4) 0.53960(19) 0.36264(16) 0.0362(9) Uani 1 1 d D U . . .
F1_8 F 0.9165(2) 0.53114(14) 0.40632(11) 0.0546(7) Uani 1 1 d D U . . .
F2_8 F 0.9406(2) 0.54366(13) 0.31620(11) 0.0510(7) Uani 1 1 d D U . . .
F3_8 F 0.7721(3) 0.59322(12) 0.36255(13) 0.0593(8) Uani 1 1 d D U . . .
C3_8 C 0.7395(3) 0.48658(16) 0.30830(14) 0.0253(7) Uani 1 1 d D U . . .
F4_8 F 0.6470(2) 0.45317(10) 0.31358(9) 0.0328(5) Uani 1 1 d D U . . .
F5_8 F 0.6908(2) 0.54372(11) 0.28579(10) 0.0430(6) Uani 1 1 d D U . . .
F6_8 F 0.8391(2) 0.46354(11) 0.27214(8) 0.0335(5) Uani 1 1 d D U . . .
C4_8 C 0.8679(4) 0.42304(19) 0.38382(16) 0.0385(9) Uani 1 1 d D U . . .
F7_8 F 0.8185(3) 0.37629(11) 0.37450(11) 0.0496(6) Uani 1 1 d D U . . .
F8_8 F 0.9876(2) 0.41972(13) 0.35469(11) 0.0513(7) Uani 1 1 d D U . . .
F9_8 F 0.8807(3) 0.41406(14) 0.43729(10) 0.0601(8) Uani 1 1 d D U . . .
O1_7 O 1.2896(2) 0.53056(10) 0.08304(9) 0.0207(5) Uani 1 1 d D U . . .
C1_7 C 1.1769(3) 0.51191(15) 0.10844(14) 0.0234(7) Uani 1 1 d D U . . .
C2_7 C 1.1573(4) 0.51248(17) 0.17243(16) 0.0339(8) Uani 1 1 d D U . . .
F1_7 F 1.1193(3) 0.56966(12) 0.18410(11) 0.0536(7) Uani 1 1 d D U . . .
F2_7 F 1.0671(2) 0.47963(12) 0.20019(10) 0.0443(6) Uani 1 1 d D U . . .
F3_7 F 1.2670(2) 0.48852(12) 0.19322(9) 0.0402(5) Uani 1 1 d D U . . .
C3_7 C 1.1782(4) 0.44535(19) 0.09768(18) 0.0405(9) Uani 1 1 d D U . . .
F4_7 F 1.2386(3) 0.43750(13) 0.04642(12) 0.0597(8) Uani 1 1 d D U . . .
F5_7 F 1.2455(2) 0.40301(10) 0.13336(12) 0.0465(6) Uani 1 1 d D U . . .
F6_7 F 1.0617(3) 0.43149(14) 0.10395(13) 0.0594(8) Uani 1 1 d D U . . .
C4_7 C 1.0631(4) 0.5571(2) 0.08278(19) 0.0473(11) Uani 1 1 d D U . . .
F7_7 F 1.0572(3) 0.54584(16) 0.03122(12) 0.0656(9) Uani 1 1 d D U . . .
F8_7 F 0.9483(2) 0.55102(15) 0.11400(13) 0.0684(9) Uani 1 1 d D U . . .
F9_7 F 1.0770(2) 0.61434(12) 0.07680(13) 0.0605(8) Uani 1 1 d D U . . .
O1_6 O 1.5112(9) 0.4452(4) 0.1097(5) 0.0166(16) Uani 0.696(5) 1 d D U P B 1
C1_6 C 1.6093(6) 0.3997(3) 0.1254(2) 0.0173(13) Uani 0.696(5) 1 d D U P B 1
C2_6 C 1.6248(5) 0.4015(2) 0.1870(2) 0.0290(11) Uani 0.696(5) 1 d D U P B 1
F1_6 F 1.6927(5) 0.4443(2) 0.18845(19) 0.0467(11) Uani 0.696(5) 1 d D U P B 1
F2_6 F 1.6863(5) 0.3471(2) 0.2110(2) 0.0461(13) Uani 0.696(5) 1 d D U P B 1
F3_6 F 1.5089(9) 0.4141(4) 0.2177(3) 0.0348(16) Uani 0.696(5) 1 d D U P B 1
C3_6 C 1.5734(5) 0.3371(2) 0.1220(2) 0.0284(11) Uani 0.696(5) 1 d D U P B 1
F4_6 F 1.5227(6) 0.3404(4) 0.0753(4) 0.0351(14) Uani 0.696(5) 1 d D U P B 1
F5_6 F 1.4822(9) 0.3226(5) 0.1652(4) 0.0370(16) Uani 0.696(5) 1 d D U P B 1
F6_6 F 1.6746(4) 0.29104(17) 0.1231(2) 0.0451(11) Uani 0.696(5) 1 d D U P B 1
C4_6 C 1.7399(4) 0.4060(2) 0.0856(2) 0.0233(10) Uani 0.696(5) 1 d D U P B 1
F7_6 F 1.7385(5) 0.3892(3) 0.03699(18) 0.0341(10) Uani 0.696(5) 1 d D U P B 1
F8_6 F 1.8427(8) 0.3710(5) 0.1079(5) 0.040(2) Uani 0.696(5) 1 d D U P B 1
F9_6 F 1.7543(10) 0.4648(3) 0.0768(4) 0.035(2) Uani 0.696(5) 1 d D U P B 1
O1_5 O 1.5246(2) 0.57635(10) 0.06599(9) 0.0201(5) Uani 1 1 d D U . . .
C1_5 C 1.5231(3) 0.62483(14) 0.09225(13) 0.0219(6) Uani 1 1 d D U . . .
C2_5 C 1.6353(4) 0.65790(16) 0.06108(14) 0.0295(8) Uani 1 1 d D U . . .
F1_5 F 1.6063(2) 0.69029(10) 0.01162(9) 0.0384(5) Uani 1 1 d D U . . .
F2_5 F 1.6596(3) 0.69710(11) 0.09104(10) 0.0471(6) Uani 1 1 d D U . . .
F3_5 F 1.7438(2) 0.61792(11) 0.04985(10) 0.0368(5) Uani 1 1 d D U . . .
C3_5 C 1.5456(4) 0.60129(18) 0.15414(15) 0.0359(9) Uani 1 1 d D U . . .
F4_5 F 1.4742(2) 0.55732(11) 0.17657(9) 0.0406(6) Uani 1 1 d D U . . .
F5_5 F 1.6688(3) 0.57632(13) 0.15763(10) 0.0497(7) Uani 1 1 d D U . . .
F6_5 F 1.5093(3) 0.64614(13) 0.18556(10) 0.0597(8) Uani 1 1 d D U . . .
C4_5 C 1.3908(4) 0.67131(17) 0.08990(19) 0.0407(9) Uani 1 1 d D U . . .
F7_5 F 1.2994(2) 0.65085(12) 0.12956(12) 0.0516(7) Uani 1 1 d D U . . .
F8_5 F 1.4010(3) 0.72680(11) 0.09818(14) 0.0650(8) Uani 1 1 d D U . . .
F9_5 F 1.3528(2) 0.67730(11) 0.04037(12) 0.0502(6) Uani 1 1 d D U . . .
O1_4 O 0.9877(17) 0.8793(8) -0.0002(8) 0.023(3) Uani 0.548(5) 1 d D U P A 1
C1_4 C 0.9064(8) 0.8389(4) 0.0227(3) 0.0170(18) Uani 0.548(5) 1 d D U P A 1
C2_4 C 0.8401(6) 0.8307(3) -0.0261(3) 0.0313(15) Uani 0.548(5) 1 d D U P A 1
F1_4 F 0.7520(9) 0.8808(4) -0.0399(3) 0.049(2) Uani 0.548(5) 1 d D U P A 1
F2_4 F 0.7762(6) 0.7834(3) -0.0135(3) 0.0457(16) Uani 0.548(5) 1 d D U P A 1
F3_4 F 0.9267(18) 0.8219(10) -0.0716(5) 0.0538(9) Uani 0.548(5) 1 d D U P A 1
C3_4 C 0.9822(6) 0.7752(3) 0.0478(3) 0.0307(14) Uani 0.548(5) 1 d D U P A 1
F4_4 F 1.0670(10) 0.7826(6) 0.0777(5) 0.048(3) Uani 0.548(5) 1 d D U P A 1
F5_4 F 1.0501(8) 0.7445(4) 0.0070(3) 0.0482(18) Uani 0.548(5) 1 d D U P A 1
F6_4 F 0.9042(15) 0.7393(5) 0.0787(5) 0.042(3) Uani 0.548(5) 1 d D U P A 1
C4_4 C 0.8007(6) 0.8655(3) 0.0687(3) 0.0326(15) Uani 0.548(5) 1 d D U P A 1
F7_4 F 0.8456(7) 0.8568(3) 0.1168(3) 0.0479(17) Uani 0.548(5) 1 d D U P A 1
F8_4 F 0.6973(12) 0.8386(7) 0.0776(5) 0.056(3) Uani 0.548(5) 1 d D U P A 1
F9_4 F 0.7609(13) 0.9260(4) 0.0530(4) 0.045(2) Uani 0.548(5) 1 d D U P A 1
O1_3 O 1.1374(2) 0.90952(10) 0.07397(9) 0.0224(5) Uani 1 1 d D U . . .
C1_3 C 1.1649(3) 0.92617(14) 0.12020(13) 0.0204(6) Uani 1 1 d D U . . .
C2_3 C 1.2905(3) 0.95406(17) 0.10620(16) 0.0300(8) Uani 1 1 d D U . . .
F1_3 F 1.3967(2) 0.90941(11) 0.10287(10) 0.0408(6) Uani 1 1 d D U . . .
F2_3 F 1.3021(2) 0.98600(11) 0.14501(11) 0.0419(6) Uani 1 1 d D U . . .
F3_3 F 1.2941(2) 0.99078(11) 0.05740(10) 0.0430(6) Uani 1 1 d D U . . .
C3_3 C 1.0487(3) 0.97511(16) 0.14240(15) 0.0272(7) Uani 1 1 d D U . . .
F4_3 F 0.9367(2) 0.96005(10) 0.13946(10) 0.0377(5) Uani 1 1 d D U . . .
F5_3 F 1.0522(2) 1.03066(9) 0.11060(10) 0.0357(5) Uani 1 1 d D U . . .
F6_3 F 1.0495(2) 0.98107(10) 0.19538(9) 0.0356(5) Uani 1 1 d D U . . .
C4_3 C 1.1827(4) 0.86820(16) 0.16537(14) 0.0286(7) Uani 1 1 d D U . . .
F7_3 F 1.0677(2) 0.85167(11) 0.18609(9) 0.0395(5) Uani 1 1 d D U . . .
F8_3 F 1.2345(2) 0.87791(11) 0.20809(9) 0.0363(5) Uani 1 1 d D U . . .
F9_3 F 1.2587(2) 0.82069(10) 0.14373(10) 0.0411(6) Uani 1 1 d D U . . .
O1_2 O 1.2146(2) 0.92935(10) -0.04574(9) 0.0180(4) Uani 1 1 d D U . . .
C1_2 C 1.3211(3) 0.89394(13) -0.07162(13) 0.0189(6) Uani 1 1 d D U . . .
C2_2 C 1.2835(3) 0.87218(16) -0.12182(15) 0.0290(7) Uani 1 1 d D U . . .
F1_2 F 1.2062(2) 0.83035(11) -0.10356(10) 0.0382(5) Uani 1 1 d D U . . .
F2_2 F 1.3869(2) 0.84542(10) -0.15457(9) 0.0333(5) Uani 1 1 d D U . . .
F3_2 F 1.2196(2) 0.91849(11) -0.15400(10) 0.0451(6) Uani 1 1 d D U . . .
C3_2 C 1.4289(3) 0.93298(15) -0.09216(15) 0.0283(7) Uani 1 1 d D U . . .
F4_2 F 1.4443(2) 0.96295(11) -0.05343(11) 0.0447(6) Uani 1 1 d D U . . .
F5_2 F 1.4016(2) 0.97431(11) -0.13749(11) 0.0459(6) Uani 1 1 d D U . . .
F6_2 F 1.54373(19) 0.89784(10) -0.10790(10) 0.0365(5) Uani 1 1 d D U . . .
C4_2 C 1.3727(3) 0.83591(15) -0.03010(14) 0.0252(7) Uani 1 1 d D U . . .
F7_2 F 1.4381(2) 0.85086(11) 0.00557(10) 0.0405(5) Uani 1 1 d D U . . .
F8_2 F 1.4518(2) 0.79162(10) -0.05537(9) 0.0371(5) Uani 1 1 d D U . . .
F9_2 F 1.2738(2) 0.81241(10) 0.00111(10) 0.0373(5) Uani 1 1 d D U . . .
In2 In -0.72141(2) 0.25018(2) 0.13883(2) 0.02404(6) Uani 1 1 d . . . . .
In1 In 0.67612(3) 0.75890(2) 0.35535(2) 0.02949(7) Uani 1 1 d . . . . .
Al1 Al 1.09060(8) 0.92373(4) 0.00922(4) 0.01320(17) Uani 1 1 d D U . . .
Al4 Al -0.07524(8) 0.07869(4) 0.48822(4) 0.01300(17) Uani 1 1 d D U . . .
Al3 Al 0.51090(8) 0.49836(4) 0.42765(4) 0.01241(17) Uani 1 1 d D U . . .
Al2 Al 1.45512(8) 0.51334(4) 0.07023(4) 0.01245(17) Uani 1 1 d D U . . .
F1 F 1.000000 1.000000 0.000000 0.0171(5) Uani 1 2 d DS U P A .
F4 F 0.000000 0.000000 0.500000 0.0190(5) Uani 1 2 d DS U P . .
F2 F 1.500000 0.500000 0.000000 0.0153(5) Uani 1 2 d DS U P B .
F3 F 0.500000 0.500000 0.500000 0.0181(5) Uani 1 2 d DS U P C .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1_18 0.0160(15) 0.0305(17) 0.0148(15) 0.0011(13) -0.0032(12) 0.0002(13)
C2_18 0.0224(16) 0.0240(16) 0.0161(15) 0.0016(12) 0.0017(12) 0.0011(13)
C3_18 0.0306(18) 0.0207(15) 0.0169(15) -0.0026(12) 0.0023(13) -0.0095(13)
C4_18 0.0207(15) 0.0224(15) 0.0147(14) 0.0017(12) -0.0023(12) -0.0076(12)
C5_18 0.0179(15) 0.0231(15) 0.0151(14) -0.0007(12) -0.0031(12) -0.0023(12)
C6_18 0.0222(16) 0.0266(16) 0.0135(14) -0.0041(12) -0.0049(12) -0.0047(13)
C7_18 0.0204(18) 0.069(3) 0.028(2) -0.0052(19) -0.0100(15) -0.0034(18)
C8_18 0.039(2) 0.028(2) 0.039(2) 0.0046(17) 0.0070(18) 0.0085(16)
C9_18 0.059(3) 0.0266(19) 0.040(2) -0.0112(17) 0.002(2) -0.0154(18)
C10_18 0.0266(19) 0.040(2) 0.032(2) -0.0040(16) -0.0110(15) -0.0098(16)
C11_18 0.0278(19) 0.0293(19) 0.037(2) -0.0087(16) -0.0062(16) 0.0030(15)
C12_18 0.039(2) 0.034(2) 0.031(2) -0.0115(16) -0.0069(16) -0.0131(17)
C1_17 0.0231(16) 0.0232(16) 0.0191(15) 0.0005(13) -0.0023(12) -0.0096(13)
C2_17 0.0245(17) 0.0257(17) 0.0201(16) -0.0029(13) -0.0007(13) -0.0085(13)
C3_17 0.0214(16) 0.0332(19) 0.0216(17) -0.0006(14) -0.0013(13) -0.0060(14)
C4_17 0.0249(17) 0.039(2) 0.0189(16) -0.0024(14) -0.0011(13) -0.0148(15)
C5_17 0.0322(18) 0.0279(17) 0.0146(15) -0.0044(13) 0.0060(13) -0.0163(14)
C6_17 0.0266(17) 0.0237(16) 0.0198(16) -0.0009(13) 0.0011(13) -0.0100(13)
C7_17 0.032(2) 0.036(2) 0.034(2) -0.0014(16) -0.0167(16) -0.0096(16)
C8_17 0.039(2) 0.0293(19) 0.039(2) -0.0102(17) -0.0051(17) -0.0069(16)
C9_17 0.031(2) 0.048(3) 0.059(3) -0.005(2) -0.020(2) -0.0013(18)
C10_17 0.035(2) 0.071(3) 0.032(2) -0.010(2) -0.0071(17) -0.024(2)
C11_17 0.056(3) 0.035(2) 0.038(2) -0.0133(18) -0.0006(19) -0.0251(19)
C12_17 0.041(2) 0.033(2) 0.031(2) -0.0007(16) -0.0026(17) -0.0044(17)
O1_16 0.018(6) 0.023(6) 0.015(6) 0.003(5) -0.006(4) -0.006(4)
C1_16 0.020(5) 0.027(5) 0.026(5) 0.001(4) -0.002(4) -0.011(4)
C2_16 0.025(4) 0.034(4) 0.032(4) 0.005(3) -0.004(3) -0.018(3)
F1_16 0.028(5) 0.051(9) 0.023(4) 0.004(4) -0.004(3) -0.012(4)
F2_16 0.042(5) 0.036(5) 0.040(6) 0.012(4) -0.005(4) -0.021(4)
F3_16 0.067(6) 0.071(6) 0.019(3) 0.000(3) 0.001(3) -0.043(4)
C3_16 0.021(4) 0.041(5) 0.067(6) 0.010(4) -0.004(4) -0.011(3)
F4_16 0.053(6) 0.087(7) 0.117(8) 0.061(6) -0.060(7) -0.041(5)
F5_16 0.062(9) 0.037(6) 0.149(11) -0.022(6) 0.019(8) 0.004(5)
F6_16 0.020(4) 0.054(6) 0.086(9) 0.029(6) -0.007(5) -0.013(4)
C4_16 0.056(5) 0.042(5) 0.036(4) -0.004(3) 0.000(4) -0.032(3)
F7_16 0.075(2) 0.073(2) 0.0288(12) -0.0126(13) -0.0016(13) -0.0496(18)
F8_16 0.080(5) 0.065(5) 0.035(3) -0.011(4) -0.002(4) -0.057(4)
F9_16 0.067(4) 0.036(4) 0.083(7) -0.026(5) 0.026(5) -0.019(3)
O1_15 0.028(8) 0.027(8) 0.014(8) 0.003(6) -0.006(7) 0.009(7)
C1_15 0.020(6) 0.017(6) 0.023(5) 0.005(4) -0.010(5) -0.002(4)
C2_15 0.026(5) 0.028(5) 0.038(5) 0.006(4) -0.017(4) -0.010(4)
F1_15 0.055(12) 0.038(9) 0.043(9) 0.015(7) -0.023(8) -0.033(8)
F2_15 0.022(6) 0.021(6) 0.060(11) 0.010(6) -0.013(6) -0.011(4)
F3_15 0.049(7) 0.063(6) 0.044(6) -0.012(5) -0.022(5) -0.021(5)
C3_15 0.025(5) 0.037(6) 0.028(5) 0.012(4) -0.012(4) -0.003(4)
F4_15 0.024(5) 0.045(8) 0.061(11) 0.021(6) -0.004(6) -0.013(5)
F5_15 0.035(7) 0.055(9) 0.025(5) 0.011(5) -0.005(5) -0.001(6)
F6_15 0.029(4) 0.053(7) 0.054(8) 0.037(6) -0.011(4) -0.001(5)
C4_15 0.022(5) 0.022(4) 0.044(5) -0.007(4) -0.005(4) -0.004(3)
F7_15 0.042(7) 0.080(14) 0.055(9) -0.016(8) -0.022(6) -0.033(7)
F8_15 0.043(5) 0.024(4) 0.065(7) -0.009(4) -0.004(5) -0.001(3)
F9_15 0.029(6) 0.044(6) 0.033(5) -0.008(4) 0.000(4) 0.007(4)
O1_14 0.014(5) 0.015(5) 0.025(8) -0.007(5) -0.012(4) -0.001(4)
C1_14 0.025(6) 0.018(6) 0.023(6) -0.010(5) -0.008(4) -0.007(5)
C2_14 0.031(5) 0.020(4) 0.032(5) -0.012(4) -0.004(4) -0.007(3)
F1_14 0.085(8) 0.047(7) 0.020(4) -0.011(4) -0.009(5) -0.030(6)
F2_14 0.039(9) 0.022(4) 0.042(7) -0.003(5) 0.000(5) -0.014(5)
F3_14 0.012(4) 0.023(5) 0.047(7) -0.010(4) -0.001(4) -0.010(3)
C3_14 0.035(5) 0.027(5) 0.028(5) -0.012(4) -0.007(4) -0.019(4)
F4_14 0.049(6) 0.026(7) 0.030(6) -0.013(4) -0.003(4) -0.023(5)
F5_14 0.030(4) 0.051(5) 0.052(6) -0.001(4) -0.027(4) -0.022(4)
F6_14 0.083(12) 0.035(5) 0.032(8) -0.010(6) 0.000(9) -0.042(6)
C4_14 0.033(5) 0.021(4) 0.028(5) -0.009(4) -0.007(4) -0.006(4)
F7_14 0.046(5) 0.026(4) 0.048(5) -0.012(4) 0.014(4) 0.000(4)
F8_14 0.042(9) 0.017(4) 0.045(6) 0.005(4) -0.022(5) -0.008(4)
F9_14 0.028(5) 0.013(3) 0.032(5) -0.012(4) -0.018(4) 0.005(3)
O1_13 0.0143(10) 0.0296(12) 0.0172(11) -0.0038(9) 0.0005(8) -0.0008(9)
C1_13 0.0161(14) 0.0179(14) 0.0169(14) -0.0042(11) 0.0003(11) -0.0002(11)
C2_13 0.0199(16) 0.0248(16) 0.0295(17) -0.0028(14) 0.0008(13) -0.0035(12)
F1_13 0.0158(10) 0.0399(12) 0.0463(13) -0.0020(10) -0.0041(9) -0.0042(9)
F2_13 0.0316(12) 0.0379(12) 0.0335(12) 0.0025(10) 0.0083(9) -0.0122(9)
F3_13 0.0313(11) 0.0278(11) 0.0505(14) -0.0122(10) -0.0055(10) -0.0099(9)
C3_13 0.0260(16) 0.0199(15) 0.0205(15) -0.0011(12) -0.0042(13) -0.0019(12)
F4_13 0.0208(10) 0.0336(11) 0.0368(12) -0.0010(9) -0.0095(9) -0.0042(8)
F5_13 0.0331(11) 0.0168(9) 0.0367(12) -0.0009(8) -0.0088(9) 0.0017(8)
F6_13 0.0446(13) 0.0335(11) 0.0183(10) -0.0041(8) -0.0067(9) 0.0005(10)
C4_13 0.0282(17) 0.0211(15) 0.0226(16) -0.0047(13) -0.0004(13) -0.0020(13)
F7_13 0.0388(12) 0.0219(10) 0.0429(13) -0.0053(9) -0.0114(10) -0.0098(9)
F8_13 0.0422(13) 0.0288(11) 0.0289(11) -0.0114(9) 0.0084(9) 0.0054(9)
F9_13 0.0305(11) 0.0206(10) 0.0339(11) 0.0009(8) -0.0061(9) 0.0043(8)
O1_12 0.0159(10) 0.0232(11) 0.0177(11) -0.0023(9) -0.0071(8) 0.0028(8)
C1_12 0.0192(15) 0.0226(15) 0.0200(15) -0.0026(12) -0.0086(12) -0.0003(12)
C2_12 0.0233(18) 0.043(2) 0.036(2) 0.0009(17) -0.0081(15) -0.0079(15)
F1_12 0.0224(12) 0.100(2) 0.0343(13) -0.0056(13) -0.0016(10) -0.0153(13)
F2_12 0.0379(13) 0.0682(17) 0.0501(15) -0.0074(13) -0.0150(11) -0.0269(12)
F3_12 0.0469(15) 0.0356(13) 0.0714(19) 0.0158(12) -0.0124(13) -0.0204(11)
C3_12 0.0285(17) 0.0276(17) 0.0228(16) -0.0050(13) -0.0102(13) -0.0034(13)
F4_12 0.0357(12) 0.0463(13) 0.0230(11) 0.0018(9) -0.0033(9) -0.0150(10)
F5_12 0.0420(13) 0.0288(11) 0.0388(12) -0.0167(10) -0.0130(10) 0.0024(9)
F6_12 0.0398(13) 0.0421(13) 0.0260(11) -0.0041(9) -0.0190(9) 0.0017(10)
C4_12 0.036(2) 0.0325(19) 0.033(2) -0.0115(16) -0.0217(16) 0.0140(15)
F7_12 0.0737(18) 0.0207(11) 0.0557(16) -0.0008(10) -0.0315(14) 0.0000(11)
F8_12 0.0430(14) 0.0546(15) 0.0542(16) -0.0226(13) -0.0334(12) 0.0268(12)
F9_12 0.0564(16) 0.0482(14) 0.0410(13) -0.0270(11) -0.0254(12) 0.0271(12)
O1_11 0.0280(13) 0.0260(12) 0.0287(13) 0.0074(10) -0.0098(10) -0.0177(10)
C1_11 0.0209(15) 0.0188(14) 0.0202(15) -0.0017(12) -0.0022(12) -0.0074(12)
C2_11 0.0376(19) 0.0221(16) 0.0239(17) -0.0035(13) -0.0004(14) -0.0145(14)
F1_11 0.0487(14) 0.0380(12) 0.0259(11) 0.0056(9) -0.0136(10) -0.0179(10)
F2_11 0.0479(14) 0.0444(13) 0.0303(12) -0.0026(10) 0.0062(10) -0.0311(11)
F3_11 0.0612(16) 0.0322(12) 0.0302(12) -0.0155(10) 0.0020(11) -0.0118(11)
C3_11 0.0213(16) 0.0226(16) 0.0331(18) -0.0051(14) -0.0058(13) -0.0071(12)
F4_11 0.0331(11) 0.0357(12) 0.0284(11) 0.0001(9) -0.0122(9) -0.0089(9)
F5_11 0.0226(11) 0.0362(12) 0.0547(15) -0.0122(11) -0.0044(10) -0.0007(9)
F6_11 0.0391(12) 0.0311(11) 0.0495(14) -0.0031(10) -0.0146(11) -0.0220(10)
C4_11 0.0293(18) 0.0300(18) 0.0295(18) -0.0057(15) -0.0064(15) -0.0007(14)
F7_11 0.0432(14) 0.0492(14) 0.0312(12) -0.0174(11) -0.0009(10) 0.0023(11)
F8_11 0.0542(15) 0.0200(10) 0.0468(14) -0.0057(10) -0.0124(11) -0.0040(10)
F9_11 0.0230(11) 0.0512(15) 0.0503(15) -0.0069(12) -0.0079(10) 0.0050(10)
O1_10 0.052(6) 0.023(3) 0.021(4) 0.000(3) -0.009(3) -0.026(4)
C1_10 0.023(3) 0.012(3) 0.018(3) 0.000(2) -0.008(2) -0.007(2)
C2_10 0.036(3) 0.039(3) 0.030(3) 0.011(2) -0.017(2) -0.019(2)
F1_10 0.104(4) 0.060(3) 0.0205(18) 0.0095(18) -0.026(2) -0.052(3)
F2_10 0.050(5) 0.030(2) 0.056(3) 0.017(2) -0.021(3) -0.003(2)
F3_10 0.037(3) 0.118(7) 0.083(5) 0.042(4) -0.036(3) -0.033(4)
C3_10 0.056(3) 0.021(2) 0.025(3) -0.006(2) -0.006(2) -0.015(2)
F4_10 0.103(6) 0.040(4) 0.018(2) -0.002(2) -0.017(3) -0.035(4)
F5_10 0.065(3) 0.042(2) 0.060(3) -0.014(2) 0.027(2) 0.003(2)
F6_10 0.070(4) 0.025(2) 0.036(4) -0.010(2) -0.006(3) -0.026(2)
C4_10 0.026(3) 0.030(3) 0.048(3) -0.001(2) -0.006(2) -0.001(2)
F7_10 0.033(2) 0.080(4) 0.078(4) 0.022(3) -0.027(2) -0.010(2)
F8_10 0.027(3) 0.050(3) 0.063(4) 0.009(2) -0.001(3) -0.015(2)
F9_10 0.092(6) 0.043(3) 0.070(5) -0.018(3) 0.032(4) 0.015(4)
O1_9 0.0577(18) 0.0184(12) 0.0594(19) -0.0068(12) -0.0454(16) 0.0038(12)
C1_9 0.0264(16) 0.0159(14) 0.0271(17) -0.0025(12) -0.0135(13) -0.0001(12)
C2_9 0.043(2) 0.038(2) 0.0247(18) -0.0099(15) 0.0010(15) -0.0125(17)
F1_9 0.0616(16) 0.0388(13) 0.0326(12) -0.0184(10) -0.0075(11) -0.0014(11)
F2_9 0.0237(12) 0.0701(18) 0.0562(16) -0.0298(14) -0.0011(11) -0.0011(11)
F3_9 0.118(3) 0.0526(16) 0.0290(13) -0.0074(12) 0.0242(15) -0.0388(17)
C3_9 0.0258(17) 0.0231(16) 0.0254(17) -0.0059(13) -0.0096(13) 0.0029(13)
F4_9 0.0314(12) 0.0354(12) 0.0457(14) -0.0195(10) -0.0047(10) 0.0066(9)
F5_9 0.0389(13) 0.0370(12) 0.0444(13) -0.0120(10) -0.0108(10) -0.0157(10)
F6_9 0.0539(15) 0.0344(12) 0.0275(11) -0.0082(9) -0.0234(10) 0.0101(10)
C4_9 0.0260(18) 0.0213(17) 0.050(2) -0.0027(15) -0.0037(16) -0.0033(13)
F7_9 0.0517(16) 0.0459(15) 0.079(2) -0.0147(14) 0.0292(15) -0.0204(13)
F8_9 0.0533(15) 0.0195(10) 0.0474(14) 0.0059(10) -0.0155(12) 0.0011(10)
F9_9 0.0498(15) 0.0270(12) 0.085(2) -0.0125(12) -0.0273(14) -0.0120(11)
O1_8 0.0193(12) 0.0544(17) 0.0378(15) -0.0296(13) 0.0111(11) -0.0164(11)
C1_8 0.0161(15) 0.0319(17) 0.0225(16) -0.0123(13) 0.0055(12) -0.0087(12)
C2_8 0.0312(19) 0.049(2) 0.035(2) -0.0151(18) 0.0059(15) -0.0227(17)
F1_8 0.0404(14) 0.096(2) 0.0442(14) -0.0318(14) 0.0031(11) -0.0386(14)
F2_8 0.0427(14) 0.0740(18) 0.0439(14) -0.0145(13) 0.0130(11) -0.0387(13)
F3_8 0.0608(17) 0.0359(14) 0.087(2) -0.0266(14) 0.0021(15) -0.0169(12)
C3_8 0.0185(15) 0.0301(17) 0.0255(17) -0.0049(14) 0.0021(13) -0.0043(13)
F4_8 0.0246(10) 0.0475(13) 0.0324(11) -0.0156(10) -0.0024(9) -0.0133(9)
F5_8 0.0404(13) 0.0386(13) 0.0452(14) 0.0045(11) -0.0138(11) -0.0002(10)
F6_8 0.0250(11) 0.0540(14) 0.0217(10) -0.0145(10) 0.0047(8) -0.0069(10)
C4_8 0.039(2) 0.048(2) 0.0247(18) -0.0041(17) -0.0064(16) -0.0003(17)
F7_8 0.0655(17) 0.0337(13) 0.0460(15) -0.0057(11) -0.0048(13) -0.0045(12)
F8_8 0.0247(12) 0.0769(19) 0.0471(15) -0.0201(13) -0.0090(10) 0.0143(12)
F9_8 0.0661(19) 0.078(2) 0.0280(13) 0.0005(13) -0.0146(12) 0.0033(15)
O1_7 0.0138(10) 0.0216(11) 0.0242(12) 0.0004(9) -0.0006(9) -0.0028(8)
C1_7 0.0109(14) 0.0268(16) 0.0292(17) -0.0003(13) -0.0002(12) -0.0022(12)
C2_7 0.0275(18) 0.036(2) 0.035(2) -0.0059(16) 0.0032(15) -0.0041(15)
F1_7 0.0613(17) 0.0429(14) 0.0515(16) -0.0220(12) 0.0162(13) -0.0058(12)
F2_7 0.0291(12) 0.0538(15) 0.0405(13) 0.0030(11) 0.0119(10) -0.0101(10)
F3_7 0.0319(12) 0.0634(16) 0.0258(11) -0.0032(11) -0.0035(9) -0.0133(11)
C3_7 0.036(2) 0.045(2) 0.046(2) -0.0126(19) 0.0009(18) -0.0214(18)
F4_7 0.079(2) 0.0606(17) 0.0518(16) -0.0306(14) 0.0112(14) -0.0374(15)
F5_7 0.0420(14) 0.0257(11) 0.0677(17) -0.0021(11) 0.0023(12) -0.0105(10)
F6_7 0.0437(15) 0.0717(19) 0.075(2) -0.0064(16) -0.0134(14) -0.0382(14)
C4_7 0.0190(18) 0.055(3) 0.055(3) 0.008(2) -0.0027(17) 0.0053(17)
F7_7 0.0356(14) 0.109(3) 0.0485(16) 0.0105(16) -0.0197(12) -0.0139(15)
F8_7 0.0128(11) 0.095(2) 0.073(2) 0.0225(17) 0.0038(12) 0.0048(12)
F9_7 0.0373(14) 0.0447(15) 0.076(2) 0.0137(14) 0.0019(13) 0.0146(11)
O1_6 0.013(2) 0.014(3) 0.023(4) 0.001(2) -0.006(2) -0.0033(19)
C1_6 0.012(3) 0.017(3) 0.022(3) -0.002(2) -0.003(2) -0.001(2)
C2_6 0.027(2) 0.035(3) 0.024(2) 0.005(2) -0.011(2) -0.007(2)
F1_6 0.050(3) 0.067(3) 0.038(3) -0.015(2) -0.0146(19) -0.028(2)
F2_6 0.034(2) 0.058(3) 0.033(2) 0.016(2) -0.0140(16) 0.008(2)
F3_6 0.036(3) 0.048(4) 0.018(2) -0.005(2) -0.0037(19) -0.001(3)
C3_6 0.022(2) 0.024(2) 0.038(3) -0.005(2) -0.003(2) -0.0037(18)
F4_6 0.034(3) 0.031(2) 0.048(3) -0.022(2) -0.008(2) -0.0072(17)
F5_6 0.030(3) 0.032(2) 0.049(3) 0.003(2) 0.000(2) -0.0166(19)
F6_6 0.036(2) 0.0183(17) 0.075(3) -0.005(2) 0.000(2) -0.0011(14)
C4_6 0.017(2) 0.024(2) 0.030(2) -0.0012(19) -0.0065(18) -0.0033(17)
F7_6 0.027(3) 0.046(2) 0.0257(18) -0.0069(16) 0.0021(16) -0.0020(19)
F8_6 0.011(3) 0.052(5) 0.047(4) 0.004(3) -0.004(2) 0.004(3)
F9_6 0.024(3) 0.027(3) 0.049(4) 0.001(3) 0.007(3) -0.009(2)
O1_5 0.0229(11) 0.0176(10) 0.0229(11) -0.0060(9) -0.0041(9) -0.0076(9)
C1_5 0.0285(16) 0.0174(14) 0.0231(16) -0.0050(12) -0.0046(13) -0.0091(12)
C2_5 0.040(2) 0.0290(18) 0.0249(17) -0.0018(14) -0.0075(15) -0.0170(15)
F1_5 0.0513(14) 0.0349(12) 0.0319(12) 0.0104(9) -0.0116(10) -0.0232(11)
F2_5 0.0732(18) 0.0451(14) 0.0383(13) -0.0106(11) -0.0055(12) -0.0432(13)
F3_5 0.0278(11) 0.0457(13) 0.0400(13) -0.0017(10) -0.0082(10) -0.0156(10)
C3_5 0.054(2) 0.043(2) 0.0198(17) -0.0074(15) -0.0032(16) -0.0271(18)
F4_5 0.0603(15) 0.0429(13) 0.0258(11) -0.0009(10) -0.0025(11) -0.0322(12)
F5_5 0.0553(16) 0.0695(18) 0.0332(13) 0.0120(12) -0.0252(12) -0.0329(13)
F6_5 0.099(2) 0.0650(17) 0.0329(13) -0.0280(13) 0.0079(14) -0.0510(16)
C4_5 0.043(2) 0.0205(17) 0.055(3) -0.0141(17) 0.0041(19) -0.0012(15)
F7_5 0.0400(14) 0.0439(14) 0.0667(17) -0.0262(13) 0.0166(12) -0.0034(11)
F8_5 0.076(2) 0.0248(12) 0.090(2) -0.0248(14) 0.0080(17) -0.0042(12)
F9_5 0.0418(14) 0.0392(14) 0.0634(17) 0.0020(12) -0.0202(13) 0.0075(11)
O1_4 0.029(6) 0.018(4) 0.024(6) 0.005(4) -0.007(4) -0.016(4)
C1_4 0.023(4) 0.012(3) 0.019(4) 0.001(3) -0.007(3) -0.009(3)
C2_4 0.039(4) 0.032(3) 0.032(3) 0.000(3) -0.013(3) -0.023(3)
F1_4 0.058(4) 0.036(3) 0.064(4) 0.011(3) -0.046(4) -0.018(3)
F2_4 0.060(4) 0.047(3) 0.043(3) 0.005(3) -0.018(3) -0.041(3)
F3_4 0.075(2) 0.073(2) 0.0288(12) -0.0126(13) -0.0016(13) -0.0496(18)
C3_4 0.027(3) 0.023(3) 0.040(4) 0.004(3) -0.004(3) -0.009(2)
F4_4 0.045(5) 0.028(6) 0.071(7) 0.023(4) -0.036(5) -0.010(4)
F5_4 0.045(3) 0.023(3) 0.066(4) -0.004(3) 0.006(3) 0.000(2)
F6_4 0.042(4) 0.025(3) 0.054(7) 0.013(3) -0.004(4) -0.017(3)
C4_4 0.026(3) 0.033(3) 0.038(3) -0.008(3) 0.003(3) -0.008(3)
F7_4 0.063(5) 0.061(4) 0.027(3) -0.015(3) 0.006(2) -0.031(3)
F8_4 0.033(4) 0.072(5) 0.063(5) -0.018(4) 0.017(4) -0.026(4)
F9_4 0.040(5) 0.027(3) 0.054(4) -0.004(3) 0.012(3) 0.008(3)
O1_3 0.0297(12) 0.0206(11) 0.0183(11) -0.0037(9) -0.0096(9) -0.0018(9)
C1_3 0.0206(15) 0.0212(15) 0.0202(15) -0.0052(12) -0.0060(12) -0.0015(12)
C2_3 0.0253(17) 0.0318(18) 0.0344(19) -0.0091(15) -0.0042(15) -0.0056(14)
F1_3 0.0231(11) 0.0479(14) 0.0522(15) -0.0195(12) -0.0033(10) 0.0003(10)
F2_3 0.0318(12) 0.0493(14) 0.0548(15) -0.0273(12) -0.0058(11) -0.0135(10)
F3_3 0.0452(14) 0.0416(13) 0.0418(13) 0.0017(11) 0.0016(11) -0.0211(11)
C3_3 0.0259(17) 0.0268(17) 0.0305(18) -0.0090(14) -0.0056(14) -0.0035(13)
F4_3 0.0218(10) 0.0412(13) 0.0533(15) -0.0164(11) -0.0082(10) -0.0027(9)
F5_3 0.0401(13) 0.0234(10) 0.0424(13) -0.0073(9) -0.0092(10) 0.0012(9)
F6_3 0.0377(12) 0.0402(12) 0.0310(11) -0.0163(10) -0.0012(9) -0.0053(10)
C4_3 0.0348(19) 0.0292(17) 0.0221(17) -0.0036(14) -0.0080(14) -0.0037(14)
F7_3 0.0459(14) 0.0445(13) 0.0277(12) 0.0052(10) -0.0021(10) -0.0194(11)
F8_3 0.0428(13) 0.0448(13) 0.0221(11) -0.0059(9) -0.0168(9) 0.0012(10)
F9_3 0.0556(15) 0.0274(11) 0.0349(13) -0.0052(9) -0.0132(11) 0.0098(10)
O1_2 0.0143(10) 0.0173(10) 0.0199(11) -0.0040(9) 0.0010(8) 0.0005(8)
C1_2 0.0166(14) 0.0173(14) 0.0212(15) -0.0049(12) 0.0022(11) -0.0023(11)
C2_2 0.0236(17) 0.0329(18) 0.0288(18) -0.0130(15) -0.0002(14) 0.0029(14)
F1_2 0.0309(12) 0.0423(13) 0.0484(14) -0.0213(11) -0.0017(10) -0.0126(10)
F2_2 0.0313(11) 0.0384(12) 0.0281(11) -0.0188(9) 0.0056(9) 0.0017(9)
F3_2 0.0499(15) 0.0471(14) 0.0347(13) -0.0139(11) -0.0170(11) 0.0147(11)
C3_2 0.0232(17) 0.0232(16) 0.0362(19) -0.0060(14) 0.0067(14) -0.0070(13)
F4_2 0.0329(12) 0.0441(14) 0.0647(16) -0.0284(12) 0.0089(11) -0.0201(10)
F5_2 0.0385(13) 0.0345(13) 0.0527(15) 0.0139(11) 0.0042(11) -0.0075(10)
F6_2 0.0195(10) 0.0376(12) 0.0489(14) -0.0108(10) 0.0066(9) -0.0041(9)
C4_2 0.0210(16) 0.0216(16) 0.0267(17) -0.0013(13) 0.0025(13) 0.0028(12)
F7_2 0.0414(13) 0.0430(13) 0.0373(13) -0.0067(10) -0.0169(11) 0.0014(10)
F8_2 0.0369(12) 0.0257(11) 0.0382(13) -0.0053(9) 0.0028(10) 0.0106(9)
F9_2 0.0320(12) 0.0279(11) 0.0416(13) 0.0075(9) 0.0037(10) -0.0017(9)
In2 0.02698(13) 0.02622(12) 0.01747(11) -0.00069(9) 0.00010(9) -0.00690(9)
In1 0.02855(13) 0.03576(14) 0.02239(13) 0.00209(10) 0.00076(10) -0.01162(11)
Al1 0.0122(4) 0.0131(4) 0.0141(4) -0.0023(3) -0.0009(3) -0.0025(3)
Al4 0.0120(4) 0.0114(4) 0.0152(4) -0.0021(3) -0.0023(3) -0.0011(3)
Al3 0.0133(4) 0.0125(4) 0.0128(4) -0.0041(3) -0.0018(3) -0.0038(3)
Al2 0.0126(4) 0.0132(4) 0.0126(4) -0.0027(3) -0.0029(3) -0.0031(3)
F1 0.0154(12) 0.0170(12) 0.0174(12) -0.0041(10) -0.0018(10) 0.0009(9)
F4 0.0210(13) 0.0136(12) 0.0210(13) -0.0036(10) -0.0058(10) 0.0029(10)
F2 0.0157(12) 0.0172(12) 0.0134(11) -0.0040(9) -0.0038(9) -0.0010(9)
F3 0.0228(13) 0.0229(13) 0.0115(11) -0.0047(10) -0.0009(10) -0.0100(10)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_18 C6_18 1.415(5) . ?
C1_18 C2_18 1.415(5) . ?
C1_18 C7_18 1.511(5) . ?
C2_18 C3_18 1.408(5) . ?
C2_18 C8_18 1.513(5) . ?
C3_18 C4_18 1.412(5) . ?
C3_18 C9_18 1.499(5) . ?
C4_18 C5_18 1.407(4) . ?
C4_18 C10_18 1.509(5) . ?
C5_18 C6_18 1.407(4) . ?
C5_18 C11_18 1.518(5) . ?
C6_18 C12_18 1.511(5) . ?
C7_18 H7A_18 0.9800 . ?
C7_18 H7B_18 0.9800 . ?
C7_18 H7C_18 0.9800 . ?
C8_18 H8A_18 0.9800 . ?
C8_18 H8B_18 0.9800 . ?
C8_18 H8C_18 0.9800 . ?
C9_18 H9A_18 0.9800 . ?
C9_18 H9B_18 0.9800 . ?
C9_18 H9C_18 0.9800 . ?
C10_18 H10A_18 0.9800 . ?
C10_18 H10B_18 0.9800 . ?
C10_18 H10C_18 0.9800 . ?
C11_18 H11A_18 0.9800 . ?
C11_18 H11B_18 0.9800 . ?
C11_18 H11C_18 0.9800 . ?
C12_18 H12A_18 0.9800 . ?
C12_18 H12B_18 0.9800 . ?
C12_18 H12C_18 0.9800 . ?
C1_17 C6_17 1.405(5) . ?
C1_17 C2_17 1.405(5) . ?
C1_17 C7_17 1.520(5) . ?
C2_17 C3_17 1.410(5) . ?
C2_17 C8_17 1.510(5) . ?
C3_17 C4_17 1.411(5) . ?
C3_17 C9_17 1.508(5) . ?
C4_17 C5_17 1.410(5) . ?
C4_17 C10_17 1.510(5) . ?
C5_17 C6_17 1.414(5) . ?
C5_17 C11_17 1.510(5) . ?
C6_17 C12_17 1.507(5) . ?
C7_17 H7A_17 0.9800 . ?
C7_17 H7B_17 0.9800 . ?
C7_17 H7C_17 0.9800 . ?
C8_17 H8A_17 0.9800 . ?
C8_17 H8B_17 0.9800 . ?
C8_17 H8C_17 0.9800 . ?
C9_17 H9A_17 0.9800 . ?
C9_17 H9B_17 0.9800 . ?
C9_17 H9C_17 0.9800 . ?
C10_17 H10A_17 0.9800 . ?
C10_17 H10B_17 0.9800 . ?
C10_17 H10C_17 0.9800 . ?
C11_17 H11A_17 0.9800 . ?
C11_17 H11B_17 0.9800 . ?
C11_17 H11C_17 0.9800 . ?
C12_17 H12A_17 0.9800 . ?
C12_17 H12B_17 0.9800 . ?
C12_17 H12C_17 0.9800 . ?
O1_16 C1_16 1.363(10) . ?
O1_16 Al1 1.705(10) . ?
C1_16 C4_16 1.551(10) . ?
C1_16 C3_16 1.557(10) . ?
C1_16 C2_16 1.558(10) . ?
C2_16 F3_16 1.311(9) . ?
C2_16 F1_16 1.311(10) . ?
C2_16 F2_16 1.328(10) . ?
C3_16 F4_16 1.309(11) . ?
C3_16 F6_16 1.327(10) . ?
C3_16 F5_16 1.344(11) . ?
C4_16 F9_16 1.322(10) . ?
C4_16 F7_16 1.331(12) . ?
C4_16 F8_16 1.347(8) . ?
O1_15 C1_15 1.357(12) . ?
O1_15 Al2 1.705(11) . ?
C1_15 C3_15 1.550(11) . ?
C1_15 C2_15 1.558(11) . ?
C1_15 C4_15 1.565(11) . ?
C2_15 F3_15 1.320(11) . ?
C2_15 F1_15 1.323(12) . ?
C2_15 F2_15 1.336(12) . ?
C3_15 F6_15 1.320(10) . ?
C3_15 F5_15 1.329(12) . ?
C3_15 F4_15 1.334(12) . ?
C4_15 F8_15 1.323(10) . ?
C4_15 F9_15 1.329(11) . ?
C4_15 F7_15 1.335(12) . ?
O1_14 C1_14 1.363(12) . ?
O1_14 Al3 1.701(12) . ?
C1_14 C2_14 1.547(11) . ?
C1_14 C4_14 1.548(11) . ?
C1_14 C3_14 1.557(11) . ?
C2_14 F1_14 1.328(11) . ?
C2_14 F3_14 1.328(11) . ?
C2_14 F2_14 1.341(11) . ?
C3_14 F6_14 1.313(12) . ?
C3_14 F4_14 1.318(12) . ?
C3_14 F5_14 1.330(11) . ?
C4_14 F9_14 1.320(11) . ?
C4_14 F8_14 1.328(12) . ?
C4_14 F7_14 1.333(10) . ?
O1_13 C1_13 1.355(3) . ?
O1_13 Al4 1.698(2) . ?
C1_13 C2_13 1.551(4) . ?
C1_13 C3_13 1.552(4) . ?
C1_13 C4_13 1.555(4) . ?
C2_13 F3_13 1.320(4) . ?
C2_13 F2_13 1.334(4) . ?
C2_13 F1_13 1.340(4) . ?
C3_13 F4_13 1.334(4) . ?
C3_13 F6_13 1.335(4) . ?
C3_13 F5_13 1.336(4) . ?
C4_13 F9_13 1.327(4) . ?
C4_13 F7_13 1.329(4) . ?
C4_13 F8_13 1.348(4) . ?
O1_12 C1_12 1.363(4) . ?
O1_12 Al4 1.708(2) . ?
C1_12 C2_12 1.543(5) . ?
C1_12 C3_12 1.549(4) . ?
C1_12 C4_12 1.549(4) . ?
C2_12 F3_12 1.321(4) . ?
C2_12 F1_12 1.335(4) . ?
C2_12 F2_12 1.351(4) . ?
C3_12 F4_12 1.323(4) . ?
C3_12 F5_12 1.331(4) . ?
C3_12 F6_12 1.334(4) . ?
C4_12 F9_12 1.328(4) . ?
C4_12 F7_12 1.330(5) . ?
C4_12 F8_12 1.335(4) . ?
O1_11 C1_11 1.360(4) . ?
O1_11 Al4 1.699(2) . ?
C1_11 C2_11 1.546(4) . ?
C1_11 C4_11 1.550(4) . ?
C1_11 C3_11 1.557(4) . ?
C2_11 F3_11 1.326(4) . ?
C2_11 F2_11 1.334(4) . ?
C2_11 F1_11 1.336(4) . ?
C3_11 F4_11 1.329(4) . ?
C3_11 F5_11 1.331(4) . ?
C3_11 F6_11 1.331(4) . ?
C4_11 F8_11 1.324(4) . ?
C4_11 F9_11 1.331(4) . ?
C4_11 F7_11 1.345(4) . ?
O1_10 C1_10 1.360(6) . ?
O1_10 Al3 1.683(6) . ?
C1_10 C2_10 1.538(7) . ?
C1_10 C4_10 1.540(7) . ?
C1_10 C3_10 1.553(7) . ?
C2_10 F3_10 1.323(8) . ?
C2_10 F2_10 1.345(8) . ?
C2_10 F1_10 1.345(7) . ?
C3_10 F6_10 1.314(8) . ?
C3_10 F4_10 1.327(8) . ?
C3_10 F5_10 1.332(7) . ?
C4_10 F8_10 1.322(7) . ?
C4_10 F7_10 1.337(7) . ?
C4_10 F9_10 1.338(8) . ?
O1_9 C1_9 1.349(4) . ?
O1_9 Al3 1.695(3) . ?
C1_9 C4_9 1.543(4) . ?
C1_9 C3_9 1.553(4) . ?
C1_9 C2_9 1.558(5) . ?
C2_9 F3_9 1.312(4) . ?
C2_9 F2_9 1.328(5) . ?
C2_9 F1_9 1.328(4) . ?
C3_9 F4_9 1.327(4) . ?
C3_9 F6_9 1.328(4) . ?
C3_9 F5_9 1.331(4) . ?
C4_9 F9_9 1.324(4) . ?
C4_9 F7_9 1.330(4) . ?
C4_9 F8_9 1.331(4) . ?
O1_8 C1_8 1.358(4) . ?
O1_8 Al3 1.694(2) . ?
C1_8 C4_8 1.549(5) . ?
C1_8 C3_8 1.556(4) . ?
C1_8 C2_8 1.558(4) . ?
C2_8 F3_8 1.323(5) . ?
C2_8 F1_8 1.324(5) . ?
C2_8 F2_8 1.334(4) . ?
C3_8 F5_8 1.328(4) . ?
C3_8 F4_8 1.331(4) . ?
C3_8 F6_8 1.333(4) . ?
C4_8 F9_8 1.314(4) . ?
C4_8 F8_8 1.337(4) . ?
C4_8 F7_8 1.338(5) . ?
O1_7 C1_7 1.358(4) . ?
O1_7 Al2 1.704(2) . ?
C1_7 C2_7 1.545(5) . ?
C1_7 C4_7 1.548(5) . ?
C1_7 C3_7 1.559(5) . ?
C2_7 F3_7 1.323(4) . ?
C2_7 F1_7 1.327(4) . ?
C2_7 F2_7 1.341(4) . ?
C3_7 F6_7 1.315(4) . ?
C3_7 F4_7 1.329(5) . ?
C3_7 F5_7 1.341(5) . ?
C4_7 F9_7 1.299(5) . ?
C4_7 F8_7 1.338(4) . ?
C4_7 F7_7 1.348(5) . ?
O1_6 C1_6 1.349(6) . ?
O1_6 Al2 1.698(6) . ?
C1_6 C3_6 1.550(7) . ?
C1_6 C2_6 1.554(7) . ?
C1_6 C4_6 1.563(7) . ?
C2_6 F1_6 1.326(6) . ?
C2_6 F3_6 1.329(8) . ?
C2_6 F2_6 1.336(6) . ?
C3_6 F6_6 1.323(6) . ?
C3_6 F4_6 1.334(8) . ?
C3_6 F5_6 1.342(8) . ?
C4_6 F7_6 1.319(6) . ?
C4_6 F9_6 1.330(8) . ?
C4_6 F8_6 1.340(9) . ?
O1_5 C1_5 1.358(3) . ?
O1_5 Al2 1.705(2) . ?
C1_5 C2_5 1.546(4) . ?
C1_5 C3_5 1.551(5) . ?
C1_5 C4_5 1.566(5) . ?
C2_5 F3_5 1.323(4) . ?
C2_5 F2_5 1.335(4) . ?
C2_5 F1_5 1.340(4) . ?
C3_5 F5_5 1.322(5) . ?
C3_5 F6_5 1.331(4) . ?
C3_5 F4_5 1.346(4) . ?
C4_5 F9_5 1.320(5) . ?
C4_5 F8_5 1.325(4) . ?
C4_5 F7_5 1.334(5) . ?
O1_4 C1_4 1.359(9) . ?
O1_4 Al1 1.697(8) . ?
C1_4 C2_4 1.547(8) . ?
C1_4 C4_4 1.552(9) . ?
C1_4 C3_4 1.555(8) . ?
C2_4 F3_4 1.330(11) . ?
C2_4 F1_4 1.332(9) . ?
C2_4 F2_4 1.337(7) . ?
C3_4 F4_4 1.312(10) . ?
C3_4 F6_4 1.319(9) . ?
C3_4 F5_4 1.335(8) . ?
C4_4 F7_4 1.314(8) . ?
C4_4 F8_4 1.330(9) . ?
C4_4 F9_4 1.335(9) . ?
O1_3 C1_3 1.353(4) . ?
O1_3 Al1 1.699(2) . ?
C1_3 C4_3 1.541(4) . ?
C1_3 C2_3 1.550(4) . ?
C1_3 C3_3 1.559(4) . ?
C2_3 F3_3 1.316(4) . ?
C2_3 F2_3 1.329(4) . ?
C2_3 F1_3 1.342(4) . ?
C3_3 F4_3 1.322(4) . ?
C3_3 F6_3 1.331(4) . ?
C3_3 F5_3 1.342(4) . ?
C4_3 F9_3 1.327(4) . ?
C4_3 F8_3 1.337(4) . ?
C4_3 F7_3 1.337(4) . ?
O1_2 C1_2 1.366(3) . ?
O1_2 Al1 1.714(2) . ?
C1_2 C3_2 1.544(4) . ?
C1_2 C2_2 1.547(4) . ?
C1_2 C4_2 1.556(4) . ?
C2_2 F3_2 1.321(4) . ?
C2_2 F1_2 1.338(4) . ?
C2_2 F2_2 1.341(4) . ?
C3_2 F4_2 1.311(4) . ?
C3_2 F5_2 1.337(4) . ?
C3_2 F6_2 1.340(4) . ?
C4_2 F9_2 1.327(4) . ?
C4_2 F8_2 1.329(4) . ?
C4_2 F7_2 1.336(4) . ?
Al1 F1 1.7696(9) . ?
Al4 F4 1.7670(8) . ?
Al3 F3 1.7615(9) . ?
Al2 F2 1.7645(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6_18 C1_18 C2_18 119.5(3) . . ?
C6_18 C1_18 C7_18 121.0(3) . . ?
C2_18 C1_18 C7_18 119.4(3) . . ?
C3_18 C2_18 C1_18 120.1(3) . . ?
C3_18 C2_18 C8_18 120.0(3) . . ?
C1_18 C2_18 C8_18 119.8(3) . . ?
C2_18 C3_18 C4_18 120.3(3) . . ?
C2_18 C3_18 C9_18 118.6(3) . . ?
C4_18 C3_18 C9_18 121.1(3) . . ?
C5_18 C4_18 C3_18 119.3(3) . . ?
C5_18 C4_18 C10_18 118.9(3) . . ?
C3_18 C4_18 C10_18 121.8(3) . . ?
C6_18 C5_18 C4_18 120.8(3) . . ?
C6_18 C5_18 C11_18 119.9(3) . . ?
C4_18 C5_18 C11_18 119.2(3) . . ?
C5_18 C6_18 C1_18 119.8(3) . . ?
C5_18 C6_18 C12_18 119.7(3) . . ?
C1_18 C6_18 C12_18 120.5(3) . . ?
C1_18 C7_18 H7A_18 109.5 . . ?
C1_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C1_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C2_18 C8_18 H8A_18 109.5 . . ?
C2_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C2_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C3_18 C9_18 H9A_18 109.5 . . ?
C3_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C3_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C4_18 C10_18 H10A_18 109.5 . . ?
C4_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C4_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C5_18 C11_18 H11A_18 109.5 . . ?
C5_18 C11_18 H11B_18 109.5 . . ?
H11A_18 C11_18 H11B_18 109.5 . . ?
C5_18 C11_18 H11C_18 109.5 . . ?
H11A_18 C11_18 H11C_18 109.5 . . ?
H11B_18 C11_18 H11C_18 109.5 . . ?
C6_18 C12_18 H12A_18 109.5 . . ?
C6_18 C12_18 H12B_18 109.5 . . ?
H12A_18 C12_18 H12B_18 109.5 . . ?
C6_18 C12_18 H12C_18 109.5 . . ?
H12A_18 C12_18 H12C_18 109.5 . . ?
H12B_18 C12_18 H12C_18 109.5 . . ?
C6_17 C1_17 C2_17 120.1(3) . . ?
C6_17 C1_17 C7_17 119.3(3) . . ?
C2_17 C1_17 C7_17 120.5(3) . . ?
C1_17 C2_17 C3_17 119.8(3) . . ?
C1_17 C2_17 C8_17 119.6(3) . . ?
C3_17 C2_17 C8_17 120.5(3) . . ?
C2_17 C3_17 C4_17 120.1(3) . . ?
C2_17 C3_17 C9_17 118.5(3) . . ?
C4_17 C3_17 C9_17 121.3(3) . . ?
C5_17 C4_17 C3_17 119.7(3) . . ?
C5_17 C4_17 C10_17 119.8(3) . . ?
C3_17 C4_17 C10_17 120.5(4) . . ?
C4_17 C5_17 C6_17 119.7(3) . . ?
C4_17 C5_17 C11_17 119.8(3) . . ?
C6_17 C5_17 C11_17 120.4(3) . . ?
C1_17 C6_17 C5_17 120.1(3) . . ?
C1_17 C6_17 C12_17 118.3(3) . . ?
C5_17 C6_17 C12_17 121.5(3) . . ?
C1_17 C7_17 H7A_17 109.5 . . ?
C1_17 C7_17 H7B_17 109.5 . . ?
H7A_17 C7_17 H7B_17 109.5 . . ?
C1_17 C7_17 H7C_17 109.5 . . ?
H7A_17 C7_17 H7C_17 109.5 . . ?
H7B_17 C7_17 H7C_17 109.5 . . ?
C2_17 C8_17 H8A_17 109.5 . . ?
C2_17 C8_17 H8B_17 109.5 . . ?
H8A_17 C8_17 H8B_17 109.5 . . ?
C2_17 C8_17 H8C_17 109.5 . . ?
H8A_17 C8_17 H8C_17 109.5 . . ?
H8B_17 C8_17 H8C_17 109.5 . . ?
C3_17 C9_17 H9A_17 109.5 . . ?
C3_17 C9_17 H9B_17 109.5 . . ?
H9A_17 C9_17 H9B_17 109.5 . . ?
C3_17 C9_17 H9C_17 109.5 . . ?
H9A_17 C9_17 H9C_17 109.5 . . ?
H9B_17 C9_17 H9C_17 109.5 . . ?
C4_17 C10_17 H10A_17 109.5 . . ?
C4_17 C10_17 H10B_17 109.5 . . ?
H10A_17 C10_17 H10B_17 109.5 . . ?
C4_17 C10_17 H10C_17 109.5 . . ?
H10A_17 C10_17 H10C_17 109.5 . . ?
H10B_17 C10_17 H10C_17 109.5 . . ?
C5_17 C11_17 H11A_17 109.5 . . ?
C5_17 C11_17 H11B_17 109.5 . . ?
H11A_17 C11_17 H11B_17 109.5 . . ?
C5_17 C11_17 H11C_17 109.5 . . ?
H11A_17 C11_17 H11C_17 109.5 . . ?
H11B_17 C11_17 H11C_17 109.5 . . ?
C6_17 C12_17 H12A_17 109.5 . . ?
C6_17 C12_17 H12B_17 109.5 . . ?
H12A_17 C12_17 H12B_17 109.5 . . ?
C6_17 C12_17 H12C_17 109.5 . . ?
H12A_17 C12_17 H12C_17 109.5 . . ?
H12B_17 C12_17 H12C_17 109.5 . . ?
C1_16 O1_16 Al1 154.6(16) . . ?
O1_16 C1_16 C4_16 107.9(10) . . ?
O1_16 C1_16 C3_16 110.4(12) . . ?
C4_16 C1_16 C3_16 109.9(8) . . ?
O1_16 C1_16 C2_16 110.2(12) . . ?
C4_16 C1_16 C2_16 109.7(7) . . ?
C3_16 C1_16 C2_16 108.7(7) . . ?
F3_16 C2_16 F1_16 105.3(8) . . ?
F3_16 C2_16 F2_16 108.6(8) . . ?
F1_16 C2_16 F2_16 109.5(12) . . ?
F3_16 C2_16 C1_16 110.6(7) . . ?
F1_16 C2_16 C1_16 111.9(8) . . ?
F2_16 C2_16 C1_16 110.8(10) . . ?
F4_16 C3_16 F6_16 108.6(10) . . ?
F4_16 C3_16 F5_16 110.9(11) . . ?
F6_16 C3_16 F5_16 107.3(12) . . ?
F4_16 C3_16 C1_16 109.7(9) . . ?
F6_16 C3_16 C1_16 112.9(9) . . ?
F5_16 C3_16 C1_16 107.3(11) . . ?
F9_16 C4_16 F7_16 107.0(11) . . ?
F9_16 C4_16 F8_16 110.0(9) . . ?
F7_16 C4_16 F8_16 106.9(14) . . ?
F9_16 C4_16 C1_16 110.6(8) . . ?
F7_16 C4_16 C1_16 111.3(13) . . ?
F8_16 C4_16 C1_16 110.9(7) . . ?
C1_15 O1_15 Al2 153.9(19) . . ?
O1_15 C1_15 C3_15 110.0(12) . . ?
O1_15 C1_15 C2_15 108.8(14) . . ?
C3_15 C1_15 C2_15 110.4(8) . . ?
O1_15 C1_15 C4_15 109.7(14) . . ?
C3_15 C1_15 C4_15 109.1(8) . . ?
C2_15 C1_15 C4_15 108.9(8) . . ?
F3_15 C2_15 F1_15 110.2(13) . . ?
F3_15 C2_15 F2_15 107.8(14) . . ?
F1_15 C2_15 F2_15 106.4(14) . . ?
F3_15 C2_15 C1_15 110.6(9) . . ?
F1_15 C2_15 C1_15 110.7(12) . . ?
F2_15 C2_15 C1_15 111.0(12) . . ?
F6_15 C3_15 F5_15 108.8(12) . . ?
F6_15 C3_15 F4_15 107.2(14) . . ?
F5_15 C3_15 F4_15 106.3(14) . . ?
F6_15 C3_15 C1_15 112.3(9) . . ?
F5_15 C3_15 C1_15 111.2(12) . . ?
F4_15 C3_15 C1_15 110.7(11) . . ?
F8_15 C4_15 F9_15 108.6(10) . . ?
F8_15 C4_15 F7_15 110.7(12) . . ?
F9_15 C4_15 F7_15 108.0(13) . . ?
F8_15 C4_15 C1_15 112.1(9) . . ?
F9_15 C4_15 C1_15 109.4(8) . . ?
F7_15 C4_15 C1_15 108.0(11) . . ?
C1_14 O1_14 Al3 146.3(18) . . ?
O1_14 C1_14 C2_14 107.6(14) . . ?
O1_14 C1_14 C4_14 113.0(13) . . ?
C2_14 C1_14 C4_14 108.8(9) . . ?
O1_14 C1_14 C3_14 108.1(12) . . ?
C2_14 C1_14 C3_14 109.4(9) . . ?
C4_14 C1_14 C3_14 109.8(9) . . ?
F1_14 C2_14 F3_14 107.1(10) . . ?
F1_14 C2_14 F2_14 107.6(11) . . ?
F3_14 C2_14 F2_14 108.7(11) . . ?
F1_14 C2_14 C1_14 109.3(9) . . ?
F3_14 C2_14 C1_14 111.8(11) . . ?
F2_14 C2_14 C1_14 112.2(11) . . ?
F6_14 C3_14 F4_14 109.6(16) . . ?
F6_14 C3_14 F5_14 106.1(14) . . ?
F4_14 C3_14 F5_14 108.4(12) . . ?
F6_14 C3_14 C1_14 112.3(16) . . ?
F4_14 C3_14 C1_14 111.7(12) . . ?
F5_14 C3_14 C1_14 108.5(8) . . ?
F9_14 C4_14 F8_14 106.3(12) . . ?
F9_14 C4_14 F7_14 107.6(10) . . ?
F8_14 C4_14 F7_14 108.0(11) . . ?
F9_14 C4_14 C1_14 110.2(9) . . ?
F8_14 C4_14 C1_14 113.8(12) . . ?
F7_14 C4_14 C1_14 110.7(9) . . ?
C1_13 O1_13 Al4 152.5(2) . . ?
O1_13 C1_13 C2_13 108.1(2) . . ?
O1_13 C1_13 C3_13 110.7(2) . . ?
C2_13 C1_13 C3_13 109.7(2) . . ?
O1_13 C1_13 C4_13 108.7(2) . . ?
C2_13 C1_13 C4_13 110.2(2) . . ?
C3_13 C1_13 C4_13 109.3(2) . . ?
F3_13 C2_13 F2_13 107.8(3) . . ?
F3_13 C2_13 F1_13 107.5(3) . . ?
F2_13 C2_13 F1_13 107.2(3) . . ?
F3_13 C2_13 C1_13 111.0(3) . . ?
F2_13 C2_13 C1_13 112.2(3) . . ?
F1_13 C2_13 C1_13 110.9(3) . . ?
F4_13 C3_13 F6_13 108.1(3) . . ?
F4_13 C3_13 F5_13 107.1(3) . . ?
F6_13 C3_13 F5_13 107.9(3) . . ?
F4_13 C3_13 C1_13 110.1(3) . . ?
F6_13 C3_13 C1_13 112.8(3) . . ?
F5_13 C3_13 C1_13 110.7(3) . . ?
F9_13 C4_13 F7_13 108.1(3) . . ?
F9_13 C4_13 F8_13 107.1(3) . . ?
F7_13 C4_13 F8_13 107.8(3) . . ?
F9_13 C4_13 C1_13 111.1(3) . . ?
F7_13 C4_13 C1_13 110.9(3) . . ?
F8_13 C4_13 C1_13 111.6(3) . . ?
C1_12 O1_12 Al4 146.2(2) . . ?
O1_12 C1_12 C2_12 110.5(3) . . ?
O1_12 C1_12 C3_12 107.4(2) . . ?
C2_12 C1_12 C3_12 109.2(3) . . ?
O1_12 C1_12 C4_12 110.3(3) . . ?
C2_12 C1_12 C4_12 110.2(3) . . ?
C3_12 C1_12 C4_12 109.2(3) . . ?
F3_12 C2_12 F1_12 107.5(3) . . ?
F3_12 C2_12 F2_12 107.8(3) . . ?
F1_12 C2_12 F2_12 106.9(3) . . ?
F3_12 C2_12 C1_12 111.0(3) . . ?
F1_12 C2_12 C1_12 111.3(3) . . ?
F2_12 C2_12 C1_12 112.0(3) . . ?
F4_12 C3_12 F5_12 107.1(3) . . ?
F4_12 C3_12 F6_12 107.9(3) . . ?
F5_12 C3_12 F6_12 107.7(3) . . ?
F4_12 C3_12 C1_12 110.4(3) . . ?
F5_12 C3_12 C1_12 111.3(3) . . ?
F6_12 C3_12 C1_12 112.2(3) . . ?
F9_12 C4_12 F7_12 107.5(3) . . ?
F9_12 C4_12 F8_12 107.5(3) . . ?
F7_12 C4_12 F8_12 107.8(3) . . ?
F9_12 C4_12 C1_12 110.4(3) . . ?
F7_12 C4_12 C1_12 111.0(3) . . ?
F8_12 C4_12 C1_12 112.4(3) . . ?
C1_11 O1_11 Al4 148.1(2) . . ?
O1_11 C1_11 C2_11 110.4(3) . . ?
O1_11 C1_11 C4_11 111.0(3) . . ?
C2_11 C1_11 C4_11 109.2(3) . . ?
O1_11 C1_11 C3_11 107.3(3) . . ?
C2_11 C1_11 C3_11 109.5(3) . . ?
C4_11 C1_11 C3_11 109.4(3) . . ?
F3_11 C2_11 F2_11 107.8(3) . . ?
F3_11 C2_11 F1_11 107.5(3) . . ?
F2_11 C2_11 F1_11 107.7(3) . . ?
F3_11 C2_11 C1_11 111.0(3) . . ?
F2_11 C2_11 C1_11 112.0(3) . . ?
F1_11 C2_11 C1_11 110.7(3) . . ?
F4_11 C3_11 F5_11 107.4(3) . . ?
F4_11 C3_11 F6_11 107.3(3) . . ?
F5_11 C3_11 F6_11 108.1(3) . . ?
F4_11 C3_11 C1_11 111.0(3) . . ?
F5_11 C3_11 C1_11 110.4(3) . . ?
F6_11 C3_11 C1_11 112.4(3) . . ?
F8_11 C4_11 F9_11 108.5(3) . . ?
F8_11 C4_11 F7_11 107.6(3) . . ?
F9_11 C4_11 F7_11 107.2(3) . . ?
F8_11 C4_11 C1_11 112.7(3) . . ?
F9_11 C4_11 C1_11 109.8(3) . . ?
F7_11 C4_11 C1_11 110.9(3) . . ?
C1_10 O1_10 Al3 155.0(8) . . ?
O1_10 C1_10 C2_10 110.1(6) . . ?
O1_10 C1_10 C4_10 110.7(6) . . ?
C2_10 C1_10 C4_10 108.7(5) . . ?
O1_10 C1_10 C3_10 107.2(6) . . ?
C2_10 C1_10 C3_10 110.1(5) . . ?
C4_10 C1_10 C3_10 110.0(5) . . ?
F3_10 C2_10 F2_10 108.7(6) . . ?
F3_10 C2_10 F1_10 108.0(6) . . ?
F2_10 C2_10 F1_10 107.7(6) . . ?
F3_10 C2_10 C1_10 110.3(6) . . ?
F2_10 C2_10 C1_10 111.8(6) . . ?
F1_10 C2_10 C1_10 110.2(5) . . ?
F6_10 C3_10 F4_10 109.9(8) . . ?
F6_10 C3_10 F5_10 107.3(6) . . ?
F4_10 C3_10 F5_10 108.2(6) . . ?
F6_10 C3_10 C1_10 112.0(7) . . ?
F4_10 C3_10 C1_10 109.3(6) . . ?
F5_10 C3_10 C1_10 110.1(5) . . ?
F8_10 C4_10 F7_10 107.7(5) . . ?
F8_10 C4_10 F9_10 107.4(7) . . ?
F7_10 C4_10 F9_10 108.3(6) . . ?
F8_10 C4_10 C1_10 113.3(5) . . ?
F7_10 C4_10 C1_10 111.0(5) . . ?
F9_10 C4_10 C1_10 108.9(5) . . ?
C1_9 O1_9 Al3 150.2(2) . . ?
O1_9 C1_9 C4_9 106.8(3) . . ?
O1_9 C1_9 C3_9 111.4(3) . . ?
C4_9 C1_9 C3_9 109.6(3) . . ?
O1_9 C1_9 C2_9 110.4(3) . . ?
C4_9 C1_9 C2_9 109.2(3) . . ?
C3_9 C1_9 C2_9 109.4(3) . . ?
F3_9 C2_9 F2_9 108.9(3) . . ?
F3_9 C2_9 F1_9 108.2(3) . . ?
F2_9 C2_9 F1_9 107.4(3) . . ?
F3_9 C2_9 C1_9 109.5(3) . . ?
F2_9 C2_9 C1_9 111.3(3) . . ?
F1_9 C2_9 C1_9 111.5(3) . . ?
F4_9 C3_9 F6_9 107.5(3) . . ?
F4_9 C3_9 F5_9 106.8(3) . . ?
F6_9 C3_9 F5_9 107.7(3) . . ?
F4_9 C3_9 C1_9 110.6(3) . . ?
F6_9 C3_9 C1_9 112.5(3) . . ?
F5_9 C3_9 C1_9 111.4(3) . . ?
F9_9 C4_9 F7_9 107.0(3) . . ?
F9_9 C4_9 F8_9 106.6(3) . . ?
F7_9 C4_9 F8_9 107.3(3) . . ?
F9_9 C4_9 C1_9 111.9(3) . . ?
F7_9 C4_9 C1_9 110.1(3) . . ?
F8_9 C4_9 C1_9 113.5(3) . . ?
C1_8 O1_8 Al3 150.6(2) . . ?
O1_8 C1_8 C4_8 108.6(3) . . ?
O1_8 C1_8 C3_8 111.6(3) . . ?
C4_8 C1_8 C3_8 109.1(3) . . ?
O1_8 C1_8 C2_8 108.7(3) . . ?
C4_8 C1_8 C2_8 109.7(3) . . ?
C3_8 C1_8 C2_8 109.1(3) . . ?
F3_8 C2_8 F1_8 107.5(3) . . ?
F3_8 C2_8 F2_8 108.2(3) . . ?
F1_8 C2_8 F2_8 107.7(3) . . ?
F3_8 C2_8 C1_8 110.9(3) . . ?
F1_8 C2_8 C1_8 110.5(3) . . ?
F2_8 C2_8 C1_8 111.8(3) . . ?
F5_8 C3_8 F4_8 106.8(3) . . ?
F5_8 C3_8 F6_8 108.4(3) . . ?
F4_8 C3_8 F6_8 107.6(3) . . ?
F5_8 C3_8 C1_8 111.0(3) . . ?
F4_8 C3_8 C1_8 110.3(3) . . ?
F6_8 C3_8 C1_8 112.5(3) . . ?
F9_8 C4_8 F8_8 107.0(3) . . ?
F9_8 C4_8 F7_8 108.1(3) . . ?
F8_8 C4_8 F7_8 107.7(3) . . ?
F9_8 C4_8 C1_8 111.6(3) . . ?
F8_8 C4_8 C1_8 111.9(3) . . ?
F7_8 C4_8 C1_8 110.4(3) . . ?
C1_7 O1_7 Al2 147.8(2) . . ?
O1_7 C1_7 C2_7 111.0(3) . . ?
O1_7 C1_7 C4_7 108.1(3) . . ?
C2_7 C1_7 C4_7 109.2(3) . . ?
O1_7 C1_7 C3_7 110.0(3) . . ?
C2_7 C1_7 C3_7 109.3(3) . . ?
C4_7 C1_7 C3_7 109.2(3) . . ?
F3_7 C2_7 F1_7 107.7(3) . . ?
F3_7 C2_7 F2_7 107.5(3) . . ?
F1_7 C2_7 F2_7 107.4(3) . . ?
F3_7 C2_7 C1_7 110.8(3) . . ?
F1_7 C2_7 C1_7 111.3(3) . . ?
F2_7 C2_7 C1_7 112.0(3) . . ?
F6_7 C3_7 F4_7 108.9(3) . . ?
F6_7 C3_7 F5_7 106.8(3) . . ?
F4_7 C3_7 F5_7 106.0(3) . . ?
F6_7 C3_7 C1_7 113.8(3) . . ?
F4_7 C3_7 C1_7 110.5(3) . . ?
F5_7 C3_7 C1_7 110.6(3) . . ?
F9_7 C4_7 F8_7 108.9(4) . . ?
F9_7 C4_7 F7_7 106.7(4) . . ?
F8_7 C4_7 F7_7 106.9(4) . . ?
F9_7 C4_7 C1_7 111.8(3) . . ?
F8_7 C4_7 C1_7 111.7(3) . . ?
F7_7 C4_7 C1_7 110.6(3) . . ?
C1_6 O1_6 Al2 151.3(8) . . ?
O1_6 C1_6 C3_6 107.9(6) . . ?
O1_6 C1_6 C2_6 109.3(6) . . ?
C3_6 C1_6 C2_6 109.4(4) . . ?
O1_6 C1_6 C4_6 111.5(6) . . ?
C3_6 C1_6 C4_6 108.5(4) . . ?
C2_6 C1_6 C4_6 110.2(4) . . ?
F1_6 C2_6 F3_6 108.9(6) . . ?
F1_6 C2_6 F2_6 108.0(5) . . ?
F3_6 C2_6 F2_6 107.5(6) . . ?
F1_6 C2_6 C1_6 110.4(4) . . ?
F3_6 C2_6 C1_6 110.4(5) . . ?
F2_6 C2_6 C1_6 111.5(5) . . ?
F6_6 C3_6 F4_6 108.2(5) . . ?
F6_6 C3_6 F5_6 108.1(6) . . ?
F4_6 C3_6 F5_6 106.5(6) . . ?
F6_6 C3_6 C1_6 112.6(4) . . ?
F4_6 C3_6 C1_6 110.9(6) . . ?
F5_6 C3_6 C1_6 110.3(5) . . ?
F7_6 C4_6 F9_6 108.9(6) . . ?
F7_6 C4_6 F8_6 108.3(6) . . ?
F9_6 C4_6 F8_6 108.5(7) . . ?
F7_6 C4_6 C1_6 110.4(4) . . ?
F9_6 C4_6 C1_6 108.9(5) . . ?
F8_6 C4_6 C1_6 111.9(6) . . ?
C1_5 O1_5 Al2 143.2(2) . . ?
O1_5 C1_5 C2_5 107.7(3) . . ?
O1_5 C1_5 C3_5 110.1(3) . . ?
C2_5 C1_5 C3_5 109.0(3) . . ?
O1_5 C1_5 C4_5 110.4(3) . . ?
C2_5 C1_5 C4_5 109.3(3) . . ?
C3_5 C1_5 C4_5 110.3(3) . . ?
F3_5 C2_5 F2_5 108.3(3) . . ?
F3_5 C2_5 F1_5 106.5(3) . . ?
F2_5 C2_5 F1_5 107.7(3) . . ?
F3_5 C2_5 C1_5 111.6(3) . . ?
F2_5 C2_5 C1_5 111.6(3) . . ?
F1_5 C2_5 C1_5 110.9(3) . . ?
F5_5 C3_5 F6_5 108.8(3) . . ?
F5_5 C3_5 F4_5 107.6(3) . . ?
F6_5 C3_5 F4_5 107.4(3) . . ?
F5_5 C3_5 C1_5 111.6(3) . . ?
F6_5 C3_5 C1_5 112.1(3) . . ?
F4_5 C3_5 C1_5 109.2(3) . . ?
F9_5 C4_5 F8_5 108.1(3) . . ?
F9_5 C4_5 F7_5 108.7(4) . . ?
F8_5 C4_5 F7_5 108.2(3) . . ?
F9_5 C4_5 C1_5 110.3(3) . . ?
F8_5 C4_5 C1_5 111.4(3) . . ?
F7_5 C4_5 C1_5 110.1(3) . . ?
C1_4 O1_4 Al1 148.7(14) . . ?
O1_4 C1_4 C2_4 105.8(8) . . ?
O1_4 C1_4 C4_4 110.9(10) . . ?
C2_4 C1_4 C4_4 109.1(6) . . ?
O1_4 C1_4 C3_4 111.5(11) . . ?
C2_4 C1_4 C3_4 109.7(6) . . ?
C4_4 C1_4 C3_4 109.8(6) . . ?
F3_4 C2_4 F1_4 107.7(9) . . ?
F3_4 C2_4 F2_4 107.7(11) . . ?
F1_4 C2_4 F2_4 105.8(6) . . ?
F3_4 C2_4 C1_4 111.1(11) . . ?
F1_4 C2_4 C1_4 110.8(6) . . ?
F2_4 C2_4 C1_4 113.4(6) . . ?
F4_4 C3_4 F6_4 109.7(9) . . ?
F4_4 C3_4 F5_4 106.3(8) . . ?
F6_4 C3_4 F5_4 106.6(8) . . ?
F4_4 C3_4 C1_4 110.8(7) . . ?
F6_4 C3_4 C1_4 112.3(9) . . ?
F5_4 C3_4 C1_4 110.8(6) . . ?
F7_4 C4_4 F8_4 107.3(8) . . ?
F7_4 C4_4 F9_4 109.1(7) . . ?
F8_4 C4_4 F9_4 107.8(9) . . ?
F7_4 C4_4 C1_4 111.0(6) . . ?
F8_4 C4_4 C1_4 111.5(8) . . ?
F9_4 C4_4 C1_4 110.1(7) . . ?
C1_3 O1_3 Al1 154.1(2) . . ?
O1_3 C1_3 C4_3 108.3(3) . . ?
O1_3 C1_3 C2_3 110.7(3) . . ?
C4_3 C1_3 C2_3 109.9(3) . . ?
O1_3 C1_3 C3_3 108.9(3) . . ?
C4_3 C1_3 C3_3 109.5(3) . . ?
C2_3 C1_3 C3_3 109.5(3) . . ?
F3_3 C2_3 F2_3 108.3(3) . . ?
F3_3 C2_3 F1_3 107.2(3) . . ?
F2_3 C2_3 F1_3 106.6(3) . . ?
F3_3 C2_3 C1_3 111.0(3) . . ?
F2_3 C2_3 C1_3 112.5(3) . . ?
F1_3 C2_3 C1_3 111.0(3) . . ?
F4_3 C3_3 F6_3 108.0(3) . . ?
F4_3 C3_3 F5_3 107.3(3) . . ?
F6_3 C3_3 F5_3 107.9(3) . . ?
F4_3 C3_3 C1_3 110.6(3) . . ?
F6_3 C3_3 C1_3 112.8(3) . . ?
F5_3 C3_3 C1_3 110.1(3) . . ?
F9_3 C4_3 F8_3 108.4(3) . . ?
F9_3 C4_3 F7_3 107.3(3) . . ?
F8_3 C4_3 F7_3 108.0(3) . . ?
F9_3 C4_3 C1_3 111.0(3) . . ?
F8_3 C4_3 C1_3 112.0(3) . . ?
F7_3 C4_3 C1_3 110.0(3) . . ?
C1_2 O1_2 Al1 141.0(2) . . ?
O1_2 C1_2 C3_2 108.8(2) . . ?
O1_2 C1_2 C2_2 109.4(2) . . ?
C3_2 C1_2 C2_2 110.4(3) . . ?
O1_2 C1_2 C4_2 110.7(2) . . ?
C3_2 C1_2 C4_2 109.1(3) . . ?
C2_2 C1_2 C4_2 108.6(3) . . ?
F3_2 C2_2 F1_2 107.2(3) . . ?
F3_2 C2_2 F2_2 107.6(3) . . ?
F1_2 C2_2 F2_2 106.8(3) . . ?
F3_2 C2_2 C1_2 111.7(3) . . ?
F1_2 C2_2 C1_2 110.5(3) . . ?
F2_2 C2_2 C1_2 112.8(3) . . ?
F4_2 C3_2 F5_2 108.1(3) . . ?
F4_2 C3_2 F6_2 107.9(3) . . ?
F5_2 C3_2 F6_2 105.9(3) . . ?
F4_2 C3_2 C1_2 112.1(3) . . ?
F5_2 C3_2 C1_2 110.8(3) . . ?
F6_2 C3_2 C1_2 111.6(3) . . ?
F9_2 C4_2 F8_2 108.5(3) . . ?
F9_2 C4_2 F7_2 106.4(3) . . ?
F8_2 C4_2 F7_2 107.1(3) . . ?
F9_2 C4_2 C1_2 110.1(3) . . ?
F8_2 C4_2 C1_2 113.6(3) . . ?
F7_2 C4_2 C1_2 110.9(3) . . ?
O1_4 Al1 O1_3 115.4(6) . . ?
O1_3 Al1 O1_16 112.1(7) . . ?
O1_4 Al1 O1_2 112.4(6) . . ?
O1_3 Al1 O1_2 114.80(12) . . ?
O1_16 Al1 O1_2 113.5(7) . . ?
O1_4 Al1 F1 104.2(7) . . ?
O1_3 Al1 F1 107.53(9) . . ?
O1_16 Al1 F1 107.2(8) . . ?
O1_2 Al1 F1 100.62(8) . . ?
O1_13 Al4 O1_11 116.99(13) . . ?
O1_13 Al4 O1_12 112.12(11) . . ?
O1_11 Al4 O1_12 114.03(12) . . ?
O1_13 Al4 F4 105.59(9) . . ?
O1_11 Al4 F4 101.75(9) . . ?
O1_12 Al4 F4 104.55(8) . . ?
O1_10 Al3 O1_8 115.6(4) . . ?
O1_10 Al3 O1_9 114.1(4) . . ?
O1_8 Al3 O1_9 112.53(16) . . ?
O1_8 Al3 O1_14 121.5(9) . . ?
O1_9 Al3 O1_14 108.3(8) . . ?
O1_10 Al3 F3 107.4(4) . . ?
O1_8 Al3 F3 101.16(10) . . ?
O1_9 Al3 F3 104.37(11) . . ?
O1_14 Al3 F3 107.2(9) . . ?
O1_6 Al2 O1_7 110.4(4) . . ?
O1_6 Al2 O1_5 120.6(4) . . ?
O1_7 Al2 O1_5 112.32(11) . . ?
O1_7 Al2 O1_15 114.3(8) . . ?
O1_5 Al2 O1_15 115.3(10) . . ?
O1_6 Al2 F2 105.0(4) . . ?
O1_7 Al2 F2 107.78(9) . . ?
O1_5 Al2 F2 99.21(9) . . ?
O1_15 Al2 F2 106.3(9) . . ?
Al1 F1 Al1 180.0 . 2_775 ?
Al4 F4 Al4 180.00(6) . 2_556 ?
Al2 F2 Al2 179.999(16) . 2_865 ?
Al3 F3 Al3 180.0 2_666 . ?

_shelx_res_file                  
;
TITL P-1_a.res in P-1
    P-1_a.res
    created by SHELXL-2018/3 at 13:51:17 on 22-Jul-2019
REM Old TITL P-1 in P-1

REM SHELXT solution in P-1
REM R1 0.179,  Rweak 0.012,  Alpha 0.071,  Orientation as input
REM Formula found by SHELXT:  C80 O13 F102 Al4 In2

CELL  0.71073  10.6319  22.3961  24.4869   79.144   79.696   77.759
ZERR   4.000   0.0004   0.0008   0.0009    0.001    0.001    0.001
LATT  1
SFAC  C  O  F  AL  IN  H
UNIT 144 24 220 8 4 72
EADP F7_16 F3_4
TEMP -173.160
L.S.  10
BOND $H
ACTA
LIST 4
FMAP 2
PLAN 20
SIMU 0.04 0.08
SADI Al1 F1 Al2 F2 Al2 F2 Al3 F3 Al3 F3 Al4 F4 Al4 F4 Al1 F1
SADI Al1 O1_4 Al1 O1_16 Al1 O1_3 Al1 O1_2 Al2 O1_5 Al2 O1_6 Al2 O1_7  =
 AL2 O1_15 AL3 O1_8 AL3 O1_9 AL3 O1_10 AL3 O1_14 AL4 O1_11 AL4 O1_12 AL4 O1_13

REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
RTAB D2CG In1 C1_17 C2_17 C3_17 C4_17 C5_17 C6_17
RTAB D2CG In2 C1_18 C2_18 C3_18 C4_18 C5_18 C6_18
WGHT    0.053100    9.060500
FVAR       0.15619   0.70784   0.69574   0.54841
RESI 18

C1    1   -0.695088    0.211827    0.256915    11.00000    0.01604    0.03047 =
         0.01482    0.00114   -0.00322    0.00020
C2    1   -0.723164    0.159054    0.241008    11.00000    0.02244    0.02404 =
         0.01608    0.00157    0.00172    0.00107
C3    1   -0.841828    0.162272    0.221707    11.00000    0.03060    0.02069 =
         0.01687   -0.00257    0.00233   -0.00952
C4    1   -0.935055    0.217603    0.219473    11.00000    0.02069    0.02240 =
         0.01474    0.00174   -0.00231   -0.00760
C5    1   -0.908953    0.269118    0.237652    11.00000    0.01785    0.02306 =
         0.01511   -0.00066   -0.00314   -0.00233
C6    1   -0.788678    0.267184    0.254936    11.00000    0.02219    0.02658 =
         0.01349   -0.00409   -0.00489   -0.00469
C7    1   -0.567863    0.207287    0.278147    11.00000    0.02035    0.06946 =
         0.02806   -0.00522   -0.01002   -0.00343
AFIX 137
H7A   6   -0.496143    0.203255    0.246986    11.00000   -1.50000
H7B   6   -0.555179    0.170989    0.307383    11.00000   -1.50000
H7C   6   -0.569760    0.244673    0.293839    11.00000   -1.50000
AFIX   0
C8    1   -0.628643    0.098203    0.247905    11.00000    0.03912    0.02803 =
         0.03857    0.00457    0.00698    0.00854
AFIX 137
H8A   6   -0.648754    0.070106    0.225831    11.00000   -1.50000
H8B   6   -0.636218    0.079640    0.287654    11.00000   -1.50000
H8C   6   -0.539732    0.105449    0.234699    11.00000   -1.50000
AFIX   0
C9    1   -0.868004    0.105433    0.205191    11.00000    0.05871    0.02662 =
         0.03960   -0.01124    0.00195   -0.01544
AFIX 137
H9A   6   -0.958512    0.112462    0.198476    11.00000   -1.50000
H9B   6   -0.852963    0.070439    0.235486    11.00000   -1.50000
H9C   6   -0.809656    0.096228    0.170810    11.00000   -1.50000
AFIX   0
C10   1   -1.063893    0.222472    0.199720    11.00000    0.02659    0.03986 =
         0.03236   -0.00400   -0.01100   -0.00975
AFIX 137
H10A  6   -1.080130    0.260192    0.172294    11.00000   -1.50000
H10B  6   -1.133484    0.224040    0.231900    11.00000   -1.50000
H10C  6   -1.061757    0.186348    0.182136    11.00000   -1.50000
AFIX   0
C11   1   -1.013932    0.326610    0.240275    11.00000    0.02779    0.02933 =
         0.03654   -0.00872   -0.00616    0.00299
AFIX 137
H11A  6   -1.031735    0.345018    0.202198    11.00000   -1.50000
H11B  6   -0.984351    0.356561    0.257164    11.00000   -1.50000
H11C  6   -1.093490    0.315369    0.263157    11.00000   -1.50000
AFIX   0
C12   1   -0.762667    0.323489    0.273498    11.00000    0.03940    0.03440 =
         0.03104   -0.01145   -0.00688   -0.01312
AFIX 137
H12A  6   -0.668651    0.320686    0.271115    11.00000   -1.50000
H12B  6   -0.804090    0.325482    0.312387    11.00000   -1.50000
H12C  6   -0.798388    0.360827    0.249033    11.00000   -1.50000
AFIX   0
RESI 0

RESI 17

C1    1    0.674343    0.792352    0.234355    11.00000    0.02311    0.02318 =
         0.01909    0.00047   -0.00233   -0.00960
C2    1    0.781981    0.744231    0.240871    11.00000    0.02449    0.02567 =
         0.02014   -0.00288   -0.00071   -0.00847
C3    1    0.887051    0.753313    0.264310    11.00000    0.02141    0.03320 =
         0.02164   -0.00057   -0.00131   -0.00596
C4    1    0.880103    0.808802    0.284951    11.00000    0.02492    0.03892 =
         0.01891   -0.00243   -0.00107   -0.01482
C5    1    0.774828    0.857967    0.276063    11.00000    0.03219    0.02793 =
         0.01465   -0.00444    0.00604   -0.01635
C6    1    0.673422    0.850007    0.249327    11.00000    0.02662    0.02374 =
         0.01981   -0.00089    0.00106   -0.01003
C7    1    0.561264    0.783841    0.208233    11.00000    0.03244    0.03553 =
         0.03357   -0.00135   -0.01671   -0.00963
AFIX 137
H7A   6    0.569481    0.803295    0.168727    11.00000   -1.50000
H7B   6    0.479234    0.803155    0.228516    11.00000   -1.50000
H7C   6    0.562152    0.739585    0.210608    11.00000   -1.50000
AFIX   0
C8    1    0.785959    0.683877    0.221021    11.00000    0.03850    0.02927 =
         0.03892   -0.01016   -0.00508   -0.00693
AFIX 137
H8A   6    0.807588    0.689074    0.179993    11.00000   -1.50000
H8B   6    0.700740    0.671586    0.232248    11.00000   -1.50000
H8C   6    0.852131    0.651807    0.237942    11.00000   -1.50000
AFIX   0
C9    1    1.007493    0.703605    0.264721    11.00000    0.03058    0.04847 =
         0.05923   -0.00472   -0.02048   -0.00132
AFIX 137
H9A   6    1.038266    0.694148    0.226571    11.00000   -1.50000
H9B   6    0.986974    0.666235    0.289766    11.00000   -1.50000
H9C   6    1.075491    0.718137    0.278093    11.00000   -1.50000
AFIX   0
C10   1    0.986362    0.816549    0.315080    11.00000    0.03491    0.07145 =
         0.03237   -0.01041   -0.00710   -0.02361
AFIX 137
H10A  6    1.044294    0.841372    0.289323    11.00000   -1.50000
H10B  6    1.036277    0.775806    0.328007    11.00000   -1.50000
H10C  6    0.947475    0.837495    0.347463    11.00000   -1.50000
AFIX   0
C11   1    0.773313    0.919429    0.293298    11.00000    0.05554    0.03458 =
         0.03847   -0.01332   -0.00064   -0.02508
AFIX 137
H11A  6    0.806879    0.947376    0.260717    11.00000   -1.50000
H11B  6    0.828118    0.913219    0.322833    11.00000   -1.50000
H11C  6    0.683958    0.937580    0.307531    11.00000   -1.50000
AFIX   0
C12   1    0.567490    0.903344    0.232737    11.00000    0.04079    0.03261 =
         0.03145   -0.00071   -0.00260   -0.00442
AFIX 137
H12A  6    0.564629    0.907675    0.192378    11.00000   -1.50000
H12B  6    0.585374    0.941517    0.241233    11.00000   -1.50000
H12C  6    0.483577    0.895527    0.253812    11.00000   -1.50000
AFIX   0
RESI 0

RESI 16 CCF3
PART 2 -41
O1    2    0.991408    0.875433    0.003023   -41.00000    0.01801    0.02300 =
         0.01463    0.00252   -0.00564   -0.00576
C1    1    0.911514    0.833551    0.022965   -41.00000    0.01955    0.02710 =
         0.02582    0.00072   -0.00189   -0.01131
C2    1    0.944318    0.796956    0.080933   -41.00000    0.02541    0.03390 =
         0.03165    0.00467   -0.00370   -0.01806
F1    3    1.070140    0.781870    0.081734   -41.00000    0.02791    0.05068 =
         0.02347    0.00392   -0.00442   -0.01237
F2    3    0.892411    0.746209    0.094102   -41.00000    0.04229    0.03638 =
         0.04050    0.01244   -0.00473   -0.02058
F3    3    0.899564    0.831184    0.120622   -41.00000    0.06672    0.07104 =
         0.01873   -0.00024    0.00105   -0.04331
C3    1    0.766765    0.866918    0.030324   -41.00000    0.02145    0.04117 =
         0.06744    0.01005   -0.00408   -0.01138
F4    3    0.726104    0.882677   -0.018714   -41.00000    0.05300    0.08704 =
         0.11705    0.06055   -0.05960   -0.04067
F5    3    0.760826    0.917140    0.054000   -41.00000    0.06177    0.03660 =
         0.14892   -0.02226    0.01912    0.00438
F6    3    0.688659    0.832346    0.064144   -41.00000    0.01972    0.05358 =
         0.08600    0.02948   -0.00707   -0.01341
C4    1    0.933220    0.788279   -0.020051   -41.00000    0.05632    0.04193 =
         0.03648   -0.00392   -0.00043   -0.03185
F7    3    0.933757    0.818570   -0.072363   -41.00000    0.07545    0.07318 =
         0.02877   -0.01255   -0.00158   -0.04957
F8    3    0.837061    0.755253   -0.010201   -41.00000    0.07959    0.06545 =
         0.03510   -0.01090   -0.00199   -0.05749
F9    3    1.047012    0.750624   -0.018302   -41.00000    0.06736    0.03648 =
         0.08331   -0.02626    0.02557   -0.01877
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_4 C1_4 Q1 PART 2 OCC -41 RESI
REM !CCF3
RESI 15 CCF3
PART 2 -31
O1    2    1.522487    0.448027    0.110904   -31.00000    0.02799    0.02731 =
         0.01355    0.00308   -0.00594    0.00930
C1    1    1.616142    0.397692    0.121904   -31.00000    0.01973    0.01664 =
         0.02317    0.00494   -0.01041   -0.00245
C2    1    1.746729    0.419657    0.119783   -31.00000    0.02595    0.02751 =
         0.03802    0.00618   -0.01750   -0.00973
F1    3    1.763954    0.463627    0.076236   -31.00000    0.05462    0.03769 =
         0.04336    0.01534   -0.02267   -0.03326
F2    3    1.847975    0.373423    0.113260   -31.00000    0.02153    0.02095 =
         0.06044    0.01006   -0.01332   -0.01086
F3    3    1.749472    0.439708    0.166843   -31.00000    0.04898    0.06281 =
         0.04446   -0.01196   -0.02193   -0.02061
C3    1    1.577095    0.360826    0.180585   -31.00000    0.02463    0.03679 =
         0.02795    0.01207   -0.01157   -0.00344
F4    3    1.486325    0.328583    0.178696   -31.00000    0.02442    0.04494 =
         0.06104    0.02149   -0.00395   -0.01308
F5    3    1.525697    0.398467    0.218032   -31.00000    0.03511    0.05453 =
         0.02494    0.01134   -0.00492   -0.00111
F6    3    1.676440    0.321046    0.199441   -31.00000    0.02905    0.05262 =
         0.05376    0.03666   -0.01084   -0.00093
C4    1    1.633662    0.354964    0.076328   -31.00000    0.02199    0.02161 =
         0.04377   -0.00668   -0.00452   -0.00449
F7    3    1.515536    0.351373    0.067215   -31.00000    0.04222    0.07998 =
         0.05498   -0.01650   -0.02184   -0.03303
F8    3    1.700735    0.299245    0.091691   -31.00000    0.04275    0.02408 =
         0.06460   -0.00851   -0.00374   -0.00149
F9    3    1.695909    0.380490    0.028549   -31.00000    0.02888    0.04357 =
         0.03300   -0.00846    0.00013    0.00741
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_6 C1_6 Q5 PART 2 OCC -31 RESI
REM !CCF3
RESI 14 CCF3
PART 2 -21
O1    2    0.431225    0.442259    0.421224   -21.00000    0.01376    0.01539 =
         0.02461   -0.00710   -0.01240   -0.00127
C1    1    0.411411    0.383209    0.439885   -21.00000    0.02533    0.01754 =
         0.02290   -0.00990   -0.00847   -0.00712
C2    1    0.304831    0.384651    0.491969   -21.00000    0.03115    0.01959 =
         0.03198   -0.01164   -0.00423   -0.00702
F1    3    0.356554    0.389171    0.536189   -21.00000    0.08518    0.04735 =
         0.01982   -0.01102   -0.00871   -0.03037
F2    3    0.253276    0.333159    0.504491   -21.00000    0.03865    0.02228 =
         0.04216   -0.00276   -0.00005   -0.01357
F3    3    0.209548    0.433244    0.485131   -21.00000    0.01193    0.02300 =
         0.04729   -0.01018   -0.00117   -0.01025
C3    1    0.362323    0.360825    0.392399   -21.00000    0.03513    0.02704 =
         0.02815   -0.01169   -0.00739   -0.01877
F4    3    0.434417    0.372726    0.343369   -21.00000    0.04890    0.02583 =
         0.03028   -0.01274   -0.00306   -0.02258
F5    3    0.241060    0.390416    0.388482   -21.00000    0.03032    0.05084 =
         0.05155   -0.00071   -0.02704   -0.02202
F6    3    0.357242    0.301625    0.403661   -21.00000    0.08263    0.03522 =
         0.03231   -0.01031    0.00036   -0.04168
C4    1    0.535202    0.338124    0.456707   -21.00000    0.03274    0.02122 =
         0.02850   -0.00902   -0.00709   -0.00645
F7    3    0.613379    0.320427    0.411384   -21.00000    0.04555    0.02565 =
         0.04810   -0.01170    0.01380   -0.00018
F8    3    0.510998    0.287621    0.491832   -21.00000    0.04196    0.01739 =
         0.04544    0.00499   -0.02175   -0.00754
F9    3    0.600758    0.365557    0.482354   -21.00000    0.02772    0.01348 =
         0.03204   -0.01162   -0.01790    0.00487
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_10 C1_10 Q7 PART 2 OCC -21
REM !RESI CCF3
RESI 13 CCF3

O1    2   -0.204890    0.086618    0.539749    11.00000    0.01432    0.02961 =
         0.01717   -0.00378    0.00050   -0.00083
C1    1   -0.258959    0.085611    0.594331    11.00000    0.01609    0.01787 =
         0.01694   -0.00417    0.00030   -0.00023
C2    1   -0.379507    0.054182    0.604003    11.00000    0.01985    0.02477 =
         0.02946   -0.00284    0.00083   -0.00352
F1    3   -0.479913    0.092841    0.582783    11.00000    0.01578    0.03992 =
         0.04626   -0.00199   -0.00407   -0.00421
F2    3   -0.419126    0.036780    0.658429    11.00000    0.03160    0.03789 =
         0.03350    0.00250    0.00826   -0.01219
F3    3   -0.354157    0.004631    0.579175    11.00000    0.03131    0.02779 =
         0.05054   -0.01223   -0.00548   -0.00987
C3    1   -0.160362    0.048980    0.633862    11.00000    0.02604    0.01985 =
         0.02054   -0.00111   -0.00415   -0.00192
F4    3   -0.043275    0.063586    0.615214    11.00000    0.02079    0.03356 =
         0.03684   -0.00096   -0.00947   -0.00416
F5    3   -0.147421   -0.011824    0.634814    11.00000    0.03313    0.01681 =
         0.03674   -0.00094   -0.00883    0.00169
F6    3   -0.195260    0.060152    0.686640    11.00000    0.04465    0.03354 =
         0.01834   -0.00407   -0.00672    0.00046
C4    1   -0.300651    0.153294    0.606377    11.00000    0.02822    0.02113 =
         0.02264   -0.00466   -0.00036   -0.00201
F7    3   -0.198172    0.176105    0.611152    11.00000    0.03877    0.02194 =
         0.04289   -0.00528   -0.01143   -0.00981
F8    3   -0.384686    0.156983    0.654371    11.00000    0.04224    0.02879 =
         0.02887   -0.01138    0.00839    0.00535
F9    3   -0.359433    0.189674    0.565425    11.00000    0.03054    0.02057 =
         0.03388    0.00085   -0.00614    0.00426
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F017 C03W C04F OCC 11 RESI
REM !CCF3
RESI 12 CCF3

O1    2   -0.121434    0.089275    0.423248    11.00000    0.01595    0.02325 =
         0.01771   -0.00229   -0.00709    0.00282
C1    1   -0.222889    0.102072    0.393280    11.00000    0.01925    0.02259 =
         0.02004   -0.00263   -0.00862   -0.00033
C2    1   -0.316806    0.056333    0.416380    11.00000    0.02333    0.04309 =
         0.03575    0.00086   -0.00810   -0.00788
F1    3   -0.395875    0.072366    0.462202    11.00000    0.02238    0.10005 =
         0.03432   -0.00562   -0.00158   -0.01530
F2    3   -0.393168    0.054074    0.378538    11.00000    0.03795    0.06817 =
         0.05009   -0.00740   -0.01496   -0.02693
F3    3   -0.252071   -0.000204    0.430296    11.00000    0.04693    0.03560 =
         0.07137    0.01578   -0.01240   -0.02044
C3    1   -0.165684    0.094738    0.331607    11.00000    0.02847    0.02755 =
         0.02276   -0.00503   -0.01015   -0.00343
F4    3   -0.061579    0.120767    0.315456    11.00000    0.03566    0.04629 =
         0.02296    0.00180   -0.00327   -0.01499
F5    3   -0.128568    0.035422    0.325742    11.00000    0.04199    0.02879 =
         0.03879   -0.01667   -0.01300    0.00241
F6    3   -0.250902    0.120718    0.296175    11.00000    0.03982    0.04212 =
         0.02604   -0.00407   -0.01905    0.00173
C4    1   -0.296293    0.169407    0.395259    11.00000    0.03648    0.03245 =
         0.03338   -0.01150   -0.02167    0.01398
F7    3   -0.229453    0.209631    0.361961    11.00000    0.07366    0.02066 =
         0.05570   -0.00083   -0.03152    0.00000
F8    3   -0.413643    0.179307    0.379362    11.00000    0.04300    0.05456 =
         0.05416   -0.02258   -0.03343    0.02680
F9    3   -0.312996    0.182416    0.447096    11.00000    0.05642    0.04821 =
         0.04095   -0.02695   -0.02535    0.02706
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01W C04J C050 OCC 11 RESI
REM !CCF3
RESI 11 CCF3

O1    2    0.048496    0.114844    0.490519    11.00000    0.02803    0.02603 =
         0.02868    0.00736   -0.00976   -0.01766
C1    1    0.106314    0.165092    0.472433    11.00000    0.02093    0.01881 =
         0.02022   -0.00171   -0.00220   -0.00737
C2    1    0.143965    0.173871    0.407836    11.00000    0.03763    0.02206 =
         0.02387   -0.00348   -0.00044   -0.01453
F1    3    0.039986    0.199868    0.382442    11.00000    0.04868    0.03797 =
         0.02593    0.00556   -0.01365   -0.01789
F2    3    0.232821    0.209965    0.390250    11.00000    0.04789    0.04439 =
         0.03032   -0.00264    0.00619   -0.03113
F3    3    0.192142    0.120022    0.390244    11.00000    0.06124    0.03219 =
         0.03020   -0.01548    0.00199   -0.01184
C3    1    0.231251    0.153056    0.500732    11.00000    0.02129    0.02263 =
         0.03310   -0.00512   -0.00579   -0.00715
F4    3    0.206558    0.131800    0.555264    11.00000    0.03311    0.03569 =
         0.02839    0.00011   -0.01220   -0.00894
F5    3    0.322464    0.110740    0.477758    11.00000    0.02261    0.03624 =
         0.05472   -0.01216   -0.00440   -0.00072
F6    3    0.280521    0.204023    0.495962    11.00000    0.03906    0.03106 =
         0.04948   -0.00306   -0.01461   -0.02200
C4    1    0.014825    0.224463    0.489420    11.00000    0.02928    0.03001 =
         0.02953   -0.00570   -0.00638   -0.00074
F7    3    0.012613    0.227075    0.544017    11.00000    0.04315    0.04918 =
         0.03118   -0.01737   -0.00090    0.00232
F8    3    0.050057    0.275672    0.459823    11.00000    0.05420    0.02003 =
         0.04676   -0.00569   -0.01242   -0.00397
F9    3   -0.106232    0.224160    0.482313    11.00000    0.02300    0.05115 =
         0.05033   -0.00693   -0.00793    0.00500
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O022 C04A C046 OCC 11 RESI
REM !CCF3
RESI 10 CCF3
Part 1 21
O1    2    0.448133    0.437458    0.421291    21.00000    0.05171    0.02278 =
         0.02054    0.00023   -0.00915   -0.02598
C1    1    0.409279    0.382109    0.439389    21.00000    0.02321    0.01227 =
         0.01789   -0.00042   -0.00766   -0.00704
C2    1    0.481486    0.345620    0.487962    21.00000    0.03578    0.03897 =
         0.03033    0.01117   -0.01677   -0.01875
F1    3    0.428993    0.367901    0.535951    21.00000    0.10403    0.05950 =
         0.02052    0.00949   -0.02634   -0.05204
F2    3    0.474504    0.285236    0.496566    21.00000    0.04986    0.02953 =
         0.05647    0.01707   -0.02058   -0.00267
F3    3    0.605420    0.351007    0.477353    21.00000    0.03667    0.11827 =
         0.08264    0.04206   -0.03643   -0.03328
C3    1    0.442666    0.346075    0.388767    21.00000    0.05636    0.02135 =
         0.02521   -0.00555   -0.00583   -0.01536
F4    3    0.408141    0.383934    0.343098    21.00000    0.10254    0.03997 =
         0.01836   -0.00213   -0.01690   -0.03510
F5    3    0.570279    0.325061    0.379318    21.00000    0.06503    0.04238 =
         0.05980   -0.01448    0.02747    0.00272
F6    3    0.384942    0.297984    0.397945    21.00000    0.07043    0.02518 =
         0.03573   -0.01040   -0.00553   -0.02620
C4    1    0.261956    0.391514    0.460173    21.00000    0.02558    0.03004 =
         0.04770   -0.00070   -0.00551   -0.00146
F7    3    0.194271    0.405635    0.416953    21.00000    0.03312    0.08042 =
         0.07834    0.02238   -0.02719   -0.01044
F8    3    0.224961    0.342438    0.493040    21.00000    0.02732    0.05014 =
         0.06285    0.00942   -0.00081   -0.01519
F9    3    0.229140    0.438337    0.489857    21.00000    0.09237    0.04314 =
         0.06972   -0.01767    0.03163    0.01536
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O029 C03K C05E OCC 11 RESI
REM !CCF3
RESI 9 CCF3

O1    2    0.425292    0.567881    0.402345    11.00000    0.05768    0.01842 =
         0.05935   -0.00683   -0.04543    0.00384
C1    1    0.329367    0.601591    0.374006    11.00000    0.02636    0.01590 =
         0.02711   -0.00251   -0.01353   -0.00013
C2    1    0.201988    0.617460    0.415402    11.00000    0.04314    0.03828 =
         0.02475   -0.00992    0.00096   -0.01251
F1    3    0.210411    0.660062    0.445028    11.00000    0.06162    0.03882 =
         0.03257   -0.01838   -0.00750   -0.00143
F2    3    0.100441    0.639289    0.388108    11.00000    0.02373    0.07011 =
         0.05619   -0.02975   -0.00114   -0.00113
F3    3    0.180537    0.567501    0.450591    11.00000    0.11804    0.05260 =
         0.02902   -0.00745    0.02425   -0.03878
C3    1    0.302494    0.566694    0.329421    11.00000    0.02584    0.02312 =
         0.02538   -0.00591   -0.00958    0.00286
F4    3    0.412499    0.534996    0.306041    11.00000    0.03144    0.03542 =
         0.04573   -0.01947   -0.00472    0.00658
F5    3    0.225730    0.526038    0.352452    11.00000    0.03887    0.03700 =
         0.04436   -0.01205   -0.01080   -0.01570
F6    3    0.246469    0.604627    0.288409    11.00000    0.05389    0.03441 =
         0.02749   -0.00824   -0.02337    0.01014
C4    1    0.375385    0.662091    0.344563    11.00000    0.02598    0.02126 =
         0.04999   -0.00271   -0.00375   -0.00332
F7    3    0.468809    0.650862    0.301792    11.00000    0.05170    0.04595 =
         0.07932   -0.01470    0.02919   -0.02038
F8    3    0.281314    0.705281    0.324179    11.00000    0.05333    0.01946 =
         0.04742    0.00587   -0.01549    0.00106
F9    3    0.424153    0.687221    0.378945    11.00000    0.04983    0.02700 =
         0.08516   -0.01250   -0.02735   -0.01204
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O03A C049 C04U OCC 11 RESI
REM !CCF3
RESI 8 CCF3

O1    2    0.673210    0.492732    0.406868    11.00000    0.01928    0.05445 =
         0.03780   -0.02958    0.01110   -0.01645
C1    1    0.778909    0.485711    0.366675    11.00000    0.01612    0.03189 =
         0.02249   -0.01230    0.00548   -0.00871
C2    1    0.853512    0.539596    0.362637    11.00000    0.03124    0.04864 =
         0.03494   -0.01508    0.00592   -0.02271
F1    3    0.916451    0.531139    0.406318    11.00000    0.04045    0.09575 =
         0.04424   -0.03183    0.00312   -0.03865
F2    3    0.940611    0.543662    0.316195    11.00000    0.04273    0.07395 =
         0.04388   -0.01446    0.01296   -0.03872
F3    3    0.772121    0.593215    0.362550    11.00000    0.06079    0.03589 =
         0.08683   -0.02659    0.00211   -0.01686
C3    1    0.739470    0.486582    0.308299    11.00000    0.01852    0.03007 =
         0.02549   -0.00488    0.00214   -0.00430
F4    3    0.647048    0.453167    0.313577    11.00000    0.02455    0.04750 =
         0.03244   -0.01561   -0.00238   -0.01329
F5    3    0.690797    0.543719    0.285791    11.00000    0.04035    0.03860 =
         0.04517    0.00451   -0.01380   -0.00023
F6    3    0.839080    0.463540    0.272143    11.00000    0.02500    0.05402 =
         0.02165   -0.01451    0.00465   -0.00686
C4    1    0.867903    0.423043    0.383821    11.00000    0.03940    0.04795 =
         0.02466   -0.00410   -0.00637   -0.00033
F7    3    0.818458    0.376292    0.374504    11.00000    0.06546    0.03372 =
         0.04598   -0.00568   -0.00477   -0.00445
F8    3    0.987576    0.419724    0.354685    11.00000    0.02471    0.07690 =
         0.04714   -0.02014   -0.00897    0.01426
F9    3    0.880683    0.414062    0.437285    11.00000    0.06607    0.07827 =
         0.02795    0.00053   -0.01459    0.00333
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O02R C03P C052 OCC 11 RESI
REM !CCF3
RESI 7 CCF3

O1    2    1.289626    0.530561    0.083036    11.00000    0.01375    0.02163 =
         0.02418    0.00043   -0.00062   -0.00277
C1    1    1.176937    0.511907    0.108435    11.00000    0.01089    0.02682 =
         0.02916   -0.00028   -0.00019   -0.00219
C2    1    1.157293    0.512477    0.172428    11.00000    0.02754    0.03584 =
         0.03463   -0.00587    0.00321   -0.00414
F1    3    1.119261    0.569659    0.184098    11.00000    0.06126    0.04293 =
         0.05147   -0.02198    0.01624   -0.00582
F2    3    1.067146    0.479630    0.200190    11.00000    0.02911    0.05382 =
         0.04052    0.00299    0.01186   -0.01015
F3    3    1.266991    0.488516    0.193217    11.00000    0.03185    0.06340 =
         0.02577   -0.00319   -0.00354   -0.01335
C3    1    1.178168    0.445346    0.097684    11.00000    0.03638    0.04491 =
         0.04607   -0.01258    0.00087   -0.02140
F4    3    1.238568    0.437495    0.046424    11.00000    0.07860    0.06061 =
         0.05183   -0.03064    0.01122   -0.03736
F5    3    1.245486    0.403010    0.133357    11.00000    0.04198    0.02570 =
         0.06770   -0.00207    0.00235   -0.01050
F6    3    1.061727    0.431490    0.103949    11.00000    0.04372    0.07166 =
         0.07513   -0.00638   -0.01340   -0.03815
C4    1    1.063103    0.557108    0.082779    11.00000    0.01897    0.05541 =
         0.05460    0.00763   -0.00269    0.00531
F7    3    1.057222    0.545840    0.031220    11.00000    0.03558    0.10896 =
         0.04853    0.01052   -0.01965   -0.01387
F8    3    0.948326    0.551022    0.114002    11.00000    0.01283    0.09464 =
         0.07283    0.02247    0.00376    0.00478
F9    3    1.077029    0.614338    0.076802    11.00000    0.03728    0.04475 =
         0.07612    0.01369    0.00192    0.01463
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F01J C03Y C04W OCC 11 RESI
REM !CCF3
RESI 6 CCF3
Part 1 31
O1    2    1.511235    0.445162    0.109667    31.00000    0.01290    0.01447 =
         0.02265    0.00068   -0.00569   -0.00334
C1    1    1.609306    0.399689    0.125412    31.00000    0.01221    0.01668 =
         0.02204   -0.00236   -0.00261   -0.00107
C2    1    1.624773    0.401476    0.186967    31.00000    0.02668    0.03546 =
         0.02429    0.00506   -0.01136   -0.00696
F1    3    1.692679    0.444301    0.188453    31.00000    0.04978    0.06667 =
         0.03758   -0.01539   -0.01464   -0.02832
F2    3    1.686340    0.347137    0.210986    31.00000    0.03372    0.05837 =
         0.03265    0.01622   -0.01396    0.00824
F3    3    1.508900    0.414128    0.217704    31.00000    0.03573    0.04755 =
         0.01821   -0.00513   -0.00365   -0.00141
C3    1    1.573420    0.337058    0.122047    31.00000    0.02239    0.02376 =
         0.03821   -0.00469   -0.00326   -0.00372
F4    3    1.522726    0.340365    0.075289    31.00000    0.03390    0.03120 =
         0.04791   -0.02219   -0.00755   -0.00720
F5    3    1.482228    0.322555    0.165218    31.00000    0.02961    0.03188 =
         0.04874    0.00279    0.00019   -0.01662
F6    3    1.674579    0.291035    0.123139    31.00000    0.03630    0.01834 =
         0.07524   -0.00537   -0.00043   -0.00109
C4    1    1.739932    0.405982    0.085641    31.00000    0.01659    0.02364 =
         0.02957   -0.00121   -0.00650   -0.00333
F7    3    1.738510    0.389187    0.036990    31.00000    0.02689    0.04572 =
         0.02573   -0.00690    0.00209   -0.00196
F8    3    1.842730    0.370998    0.107938    31.00000    0.01129    0.05207 =
         0.04678    0.00436   -0.00433    0.00379
F9    3    1.754267    0.464776    0.076758    31.00000    0.02368    0.02662 =
         0.04890    0.00122    0.00732   -0.00891
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01L C042 C05H OCC 11 RESI
REM !CCF3
RESI 5 CCF3

O1    2    1.524559    0.576345    0.065985    11.00000    0.02287    0.01763 =
         0.02287   -0.00605   -0.00411   -0.00759
C1    1    1.523106    0.624826    0.092250    11.00000    0.02847    0.01737 =
         0.02309   -0.00496   -0.00460   -0.00908
C2    1    1.635268    0.657895    0.061077    11.00000    0.03966    0.02897 =
         0.02494   -0.00185   -0.00755   -0.01696
F1    3    1.606333    0.690286    0.011621    11.00000    0.05129    0.03486 =
         0.03192    0.01040   -0.01160   -0.02323
F2    3    1.659588    0.697100    0.091045    11.00000    0.07317    0.04506 =
         0.03829   -0.01057   -0.00547   -0.04321
F3    3    1.743769    0.617924    0.049848    11.00000    0.02785    0.04571 =
         0.04003   -0.00168   -0.00824   -0.01558
C3    1    1.545601    0.601285    0.154136    11.00000    0.05384    0.04255 =
         0.01984   -0.00741   -0.00324   -0.02713
F4    3    1.474225    0.557324    0.176570    11.00000    0.06025    0.04288 =
         0.02585   -0.00085   -0.00250   -0.03223
F5    3    1.668842    0.576319    0.157633    11.00000    0.05529    0.06948 =
         0.03319    0.01197   -0.02523   -0.03292
F6    3    1.509273    0.646141    0.185557    11.00000    0.09923    0.06499 =
         0.03286   -0.02804    0.00785   -0.05103
C4    1    1.390770    0.671313    0.089904    11.00000    0.04301    0.02047 =
         0.05550   -0.01414    0.00413   -0.00123
F7    3    1.299429    0.650849    0.129557    11.00000    0.03995    0.04394 =
         0.06673   -0.02616    0.01665   -0.00337
F8    3    1.400965    0.726797    0.098179    11.00000    0.07633    0.02481 =
         0.09034   -0.02482    0.00799   -0.00423
F9    3    1.352780    0.677297    0.040372    11.00000    0.04182    0.03922 =
         0.06341    0.00203   -0.02018    0.00750
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F015 C04G C04I OCC 11 RESI
REM !CCF3
RESI 4 CCF3
Part 1 41
O1    2    0.987664    0.879302   -0.000168    41.00000    0.02950    0.01769 =
         0.02381    0.00452   -0.00692   -0.01588
C1    1    0.906410    0.838868    0.022671    41.00000    0.02271    0.01231 =
         0.01859    0.00082   -0.00684   -0.00855
C2    1    0.840148    0.830744   -0.026086    41.00000    0.03915    0.03163 =
         0.03151   -0.00003   -0.01258   -0.02311
F1    3    0.752036    0.880795   -0.039916    41.00000    0.05804    0.03590 =
         0.06382    0.01092   -0.04559   -0.01844
F2    3    0.776191    0.783447   -0.013502    41.00000    0.06006    0.04674 =
         0.04348    0.00545   -0.01795   -0.04093
F3    3    0.926742    0.821935   -0.071620    41.00000    0.07545    0.07318 =
         0.02877   -0.01255   -0.00158   -0.04957
C3    1    0.982228    0.775235    0.047757    41.00000    0.02715    0.02287 =
         0.03980    0.00443   -0.00381   -0.00881
F4    3    1.067031    0.782555    0.077676    41.00000    0.04469    0.02836 =
         0.07073    0.02347   -0.03623   -0.01013
F5    3    1.050143    0.744479    0.006974    41.00000    0.04509    0.02333 =
         0.06644   -0.00389    0.00595    0.00037
F6    3    0.904159    0.739285    0.078701    41.00000    0.04210    0.02466 =
         0.05378    0.01296   -0.00356   -0.01690
C4    1    0.800698    0.865543    0.068733    41.00000    0.02617    0.03265 =
         0.03806   -0.00843    0.00329   -0.00775
F7    3    0.845552    0.856762    0.116836    41.00000    0.06271    0.06121 =
         0.02698   -0.01477    0.00588   -0.03054
F8    3    0.697297    0.838552    0.077618    41.00000    0.03333    0.07240 =
         0.06341   -0.01774    0.01668   -0.02557
F9    3    0.760928    0.926040    0.053036    41.00000    0.03995    0.02717 =
         0.05368   -0.00360    0.01224    0.00822
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01S C048 C05N OCC 11 RESI
REM !CCF3
RESI 3 CCF3

O1    2    1.137401    0.909518    0.073965    11.00000    0.02971    0.02065 =
         0.01825   -0.00366   -0.00959   -0.00180
C1    1    1.164871    0.926170    0.120196    11.00000    0.02059    0.02118 =
         0.02018   -0.00516   -0.00598   -0.00146
C2    1    1.290517    0.954058    0.106199    11.00000    0.02527    0.03184 =
         0.03444   -0.00906   -0.00421   -0.00559
F1    3    1.396688    0.909414    0.102866    11.00000    0.02306    0.04789 =
         0.05218   -0.01946   -0.00326    0.00032
F2    3    1.302055    0.985997    0.145014    11.00000    0.03179    0.04932 =
         0.05479   -0.02731   -0.00577   -0.01350
F3    3    1.294062    0.990780    0.057396    11.00000    0.04518    0.04160 =
         0.04185    0.00171    0.00159   -0.02115
C3    1    1.048737    0.975109    0.142404    11.00000    0.02594    0.02685 =
         0.03047   -0.00899   -0.00561   -0.00353
F4    3    0.936688    0.960047    0.139458    11.00000    0.02176    0.04123 =
         0.05326   -0.01635   -0.00820   -0.00274
F5    3    1.052190    1.030665    0.110601    11.00000    0.04009    0.02342 =
         0.04239   -0.00727   -0.00925    0.00118
F6    3    1.049536    0.981066    0.195382    11.00000    0.03767    0.04024 =
         0.03099   -0.01629   -0.00119   -0.00529
C4    1    1.182711    0.868198    0.165370    11.00000    0.03477    0.02916 =
         0.02206   -0.00358   -0.00801   -0.00372
F7    3    1.067741    0.851673    0.186091    11.00000    0.04591    0.04453 =
         0.02767    0.00520   -0.00213   -0.01943
F8    3    1.234475    0.877914    0.208087    11.00000    0.04282    0.04476 =
         0.02213   -0.00588   -0.01683    0.00117
F9    3    1.258740    0.820686    0.143727    11.00000    0.05561    0.02744 =
         0.03491   -0.00519   -0.01319    0.00975
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O023 C04N C04V OCC 11 RESI
REM !CCF3
RESI 2 CCF3

O1    2    1.214579    0.929348   -0.045744    11.00000    0.01430    0.01733 =
         0.01993   -0.00401    0.00100    0.00054
C1    1    1.321138    0.893936   -0.071621    11.00000    0.01655    0.01732 =
         0.02117   -0.00488    0.00224   -0.00229
C2    1    1.283509    0.872175   -0.121820    11.00000    0.02360    0.03291 =
         0.02884   -0.01305   -0.00018    0.00290
F1    3    1.206243    0.830347   -0.103564    11.00000    0.03087    0.04225 =
         0.04844   -0.02130   -0.00174   -0.01261
F2    3    1.386931    0.845422   -0.154567    11.00000    0.03127    0.03843 =
         0.02815   -0.01884    0.00561    0.00170
F3    3    1.219558    0.918494   -0.154000    11.00000    0.04992    0.04709 =
         0.03470   -0.01392   -0.01700    0.01475
C3    1    1.428949    0.932984   -0.092160    11.00000    0.02320    0.02323 =
         0.03620   -0.00604    0.00672   -0.00702
F4    3    1.444327    0.962951   -0.053427    11.00000    0.03295    0.04411 =
         0.06474   -0.02839    0.00893   -0.02012
F5    3    1.401643    0.974306   -0.137487    11.00000    0.03854    0.03446 =
         0.05274    0.01388    0.00424   -0.00752
F6    3    1.543732    0.897841   -0.107897    11.00000    0.01947    0.03764 =
         0.04895   -0.01079    0.00655   -0.00409
C4    1    1.372658    0.835907   -0.030096    11.00000    0.02101    0.02157 =
         0.02670   -0.00131    0.00247    0.00281
F7    3    1.438108    0.850861    0.005571    11.00000    0.04138    0.04300 =
         0.03733   -0.00668   -0.01693    0.00141
F8    3    1.451833    0.791617   -0.055373    11.00000    0.03692    0.02568 =
         0.03822   -0.00531    0.00275    0.01061
F9    3    1.273776    0.812415    0.001109    11.00000    0.03202    0.02788 =
         0.04161    0.00747    0.00368   -0.00172
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F00X C1_1 C04R OCC 11 RESI
REM !CCF3
RESI 1 CCF3

RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON F00X C04H C04R OCC 11 RESI CCF3
IN2   5   -0.721411    0.250182    0.138828    11.00000    0.02698    0.02622 =
         0.01747   -0.00069    0.00010   -0.00690
IN1   5    0.676116    0.758896    0.355346    11.00000    0.02855    0.03576 =
         0.02239    0.00209    0.00076   -0.01162
AL1   4    1.090603    0.923730    0.009223    11.00000    0.01220    0.01310 =
         0.01409   -0.00225   -0.00094   -0.00255
AL4   4   -0.075243    0.078689    0.488221    11.00000    0.01204    0.01141 =
         0.01519   -0.00209   -0.00231   -0.00105
AL3   4    0.510896    0.498364    0.427647    11.00000    0.01330    0.01254 =
         0.01284   -0.00410   -0.00180   -0.00381
AL2   4    1.455122    0.513335    0.070228    11.00000    0.01262    0.01317 =
         0.01258   -0.00272   -0.00287   -0.00312
F1    3    1.000000    1.000000    0.000000    10.50000    0.01537    0.01700 =
         0.01740   -0.00408   -0.00178    0.00089
F4    3    0.000000    0.000000    0.500000    10.50000    0.02098    0.01362 =
         0.02101   -0.00361   -0.00582    0.00287
F2    3    1.500000    0.500000    0.000000    10.50000    0.01569    0.01717 =
         0.01338   -0.00397   -0.00378   -0.00098
F3    3    0.500000    0.500000    0.500000    10.50000    0.02277    0.02285 =
         0.01153   -0.00471   -0.00089   -0.00999
HKLF 4




REM  P-1_a.res in P-1
REM wR2 = 0.1295, GooF = S = 1.049, Restrained GooF = 0.783 for all data
REM R1 = 0.0496 for 21161 Fo > 4sig(Fo) and 0.0780 for all 29472 data
REM 2194 parameters refined using 35187 restraints

END

WGHT      0.0531      9.0720

REM Highest difference peak  1.220,  deepest hole -0.911,  1-sigma level  0.100
Q1    1   0.7404  0.7508  0.3593  11.00000  0.05    1.22
Q2    1   1.3868  0.9976 -0.0905  11.00000  0.05    1.05
Q3    1  -0.6601  0.2510  0.1453  11.00000  0.05    0.99
Q4    1   0.7992  0.4285  0.4435  11.00000  0.05    0.73
Q5    1   1.3013  0.7920 -0.0423  11.00000  0.05    0.72
Q6    1   1.1752  0.8724 -0.1250  11.00000  0.05    0.71
Q7    1   1.7379  0.4001  0.2116  11.00000  0.05    0.71
Q8    1   1.3073  0.9445 -0.1646  11.00000  0.05    0.71
Q9    1   1.0328  0.5928  0.1448  11.00000  0.05    0.67
Q10   1   0.6706  0.7907  0.3531  11.00000  0.05    0.64
Q11   1   0.9307  1.0653  0.1194  11.00000  0.05    0.63
Q12   1   1.3426  0.8365  0.0194  11.00000  0.05    0.63
Q13   1   1.2323  0.9351 -0.1928  11.00000  0.05    0.61
Q14   1   0.1181  0.5886  0.4425  11.00000  0.05    0.61
Q15   1   0.8260  0.9878  0.1424  11.00000  0.05    0.58
Q16   1   0.9664  0.7955  0.1151  11.00000  0.05    0.58
Q17   1   0.3771  0.5509  0.4235  11.00000  0.05    0.58
Q18   1   0.8404  0.8566 -0.0643  11.00000  0.05    0.57
Q19   1   1.2270  0.4380 -0.0084  11.00000  0.05    0.56
Q20   1   0.7609  0.7952  0.0990  11.00000  0.05    0.55
;
_shelx_res_checksum              94668
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P1_a
_database_code_depnum_ccdc_archive 'CCDC 1969782'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT340_P1_a                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01162 Ang.  
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT241_P1_a                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of      O1_23 Check 
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT213_P1_a                
;
PROBLEM: Atom F7_33           has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT212_P1_a                
;
PROBLEM: ADP of Atom O1_37     is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE: This is due to heavy disorder in the anionic part.
;
_vrf_PLAT089_P1_a                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.72 Note  
RESPONSE: Data + Restraint / Parameter ratio much higher. 9.76!  Better
description for goodness of model.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C50 H22 Al2 F74 Mg N6 O8'
_chemical_formula_moiety         '2(C16 Al F36 O4), C12 H18 Mg N6, C6 H4 F2'
_chemical_formula_weight         2319.00
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.3953(4)
_cell_length_b                   18.2606(5)
_cell_length_c                   25.8315(7)
_cell_angle_alpha                73.7840(10)
_cell_angle_beta                 74.370(2)
_cell_angle_gamma                66.8210(10)
_cell_volume                     5895.1(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9454
_cell_measurement_theta_min      2.307
_cell_measurement_theta_max      23.861
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            110248
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_theta_min         0.835
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             43456
_reflns_number_gt                33383
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX3_2018.1-0'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+2.9710P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         43456
_refine_ls_number_parameters     5086
_refine_ls_number_restraints     160301
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.51(17)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.26289(13) 0.32665(10) 0.74561(7) 0.0198(4) Uani 1 1 d . . . . .
Al02 Al 0.59013(14) -0.03166(11) 0.39871(7) 0.0225(4) Uani 1 1 d . . . . .
Al03 Al 0.97191(13) -0.04456(10) 0.70773(7) 0.0198(4) Uani 1 1 d . . . . .
Al04 Al 0.96147(13) 0.63078(11) 0.06903(7) 0.0216(4) Uani 1 1 d . . . . .
Al05 Al 0.63790(13) 1.27624(10) 0.05182(7) 0.0191(4) Uani 1 1 d . . . . .
Al06 Al 1.31091(14) -0.38312(11) 0.38198(7) 0.0219(4) Uani 1 1 d . . . . .
O1_1 O 0.6792(3) 1.3413(2) -0.00375(16) 0.0255(9) Uani 1 1 d D U . . .
C1_1 C 0.6532(5) 1.4086(3) -0.0433(2) 0.0269(13) Uani 1 1 d D U . . .
C2_1 C 0.7543(5) 1.4183(4) -0.0789(3) 0.0400(16) Uani 1 1 d D U . . .
F1_1 F 0.7977(3) 1.3661(3) -0.11286(17) 0.0533(11) Uani 1 1 d D U . . .
F2_1 F 0.7396(4) 1.4931(3) -0.1101(2) 0.0618(14) Uani 1 1 d D U . . .
F3_1 F 0.8238(3) 1.4029(3) -0.04873(19) 0.0557(12) Uani 1 1 d D U . . .
C3_1 C 0.5900(6) 1.4841(4) -0.0171(3) 0.0472(18) Uani 1 1 d D U . . .
F4_1 F 0.5181(4) 1.4711(3) 0.0236(2) 0.0669(14) Uani 1 1 d D U . . .
F5_1 F 0.6520(4) 1.5057(3) 0.0024(2) 0.0682(15) Uani 1 1 d D U . . .
F6_1 F 0.5464(4) 1.5489(3) -0.0539(2) 0.0658(14) Uani 1 1 d D U . . .
C4_1 C 0.5909(5) 1.3993(4) -0.0797(3) 0.0367(15) Uani 1 1 d D U . . .
F7_1 F 0.4931(3) 1.4140(3) -0.05516(18) 0.0534(12) Uani 1 1 d D U . . .
F8_1 F 0.5920(3) 1.4508(3) -0.12812(16) 0.0497(11) Uani 1 1 d D U . . .
F9_1 F 0.6281(4) 1.3254(3) -0.08975(17) 0.0503(11) Uani 1 1 d D U . . .
O1_2 O 0.7427(8) 1.1873(7) 0.0622(5) 0.027(3) Uani 0.823(8) 1 d D U P A 1
C1_2 C 0.8231(6) 1.1319(5) 0.0375(3) 0.0258(17) Uani 0.823(8) 1 d D U P A 1
C2_2 C 0.8996(6) 1.1704(5) -0.0039(3) 0.0335(18) Uani 0.823(8) 1 d D U P A 1
F1_2 F 0.9095(11) 1.2266(5) 0.0163(6) 0.0512(19) Uani 0.823(8) 1 d D U P A 1
F2_2 F 0.9942(5) 1.1163(4) -0.0148(3) 0.0419(17) Uani 0.823(8) 1 d D U P A 1
F3_2 F 0.8683(5) 1.2056(4) -0.0515(2) 0.0466(16) Uani 0.823(8) 1 d D U P A 1
C3_2 C 0.7872(6) 1.0895(5) 0.0067(3) 0.0380(19) Uani 0.823(8) 1 d D U P A 1
F4_2 F 0.7430(5) 1.0382(4) 0.0418(3) 0.0571(19) Uani 0.823(8) 1 d D U P A 1
F5_2 F 0.7181(8) 1.1438(8) -0.0231(5) 0.053(2) Uani 0.823(8) 1 d D U P A 1
F6_2 F 0.8640(6) 1.0446(4) -0.0267(4) 0.0433(18) Uani 0.823(8) 1 d D U P A 1
C4_2 C 0.8804(7) 1.0676(5) 0.0829(3) 0.042(2) Uani 0.823(8) 1 d D U P A 1
F7_2 F 0.8139(11) 1.0468(8) 0.1254(3) 0.061(2) Uani 0.823(8) 1 d D U P A 1
F8_2 F 0.9460(6) 0.9998(5) 0.0653(4) 0.055(2) Uani 0.823(8) 1 d D U P A 1
F9_2 F 0.9351(6) 1.0967(5) 0.1005(3) 0.060(2) Uani 0.823(8) 1 d D U P A 1
O1_4 O 0.5944(14) 1.3143(11) 0.1112(6) 0.029(3) Uani 0.750(8) 1 d D U P A 1
C1_4 C 0.6255(7) 1.3223(6) 0.1538(5) 0.030(2) Uani 0.750(8) 1 d D U P A 1
C2_4 C 0.5306(7) 1.3799(6) 0.1858(4) 0.045(2) Uani 0.750(8) 1 d D U P A 1
F1_4 F 0.4668(5) 1.3403(6) 0.2158(3) 0.068(2) Uani 0.750(8) 1 d D U P A 1
F2_4 F 0.5580(17) 1.4081(11) 0.2206(5) 0.053(3) Uani 0.750(8) 1 d D U P A 1
F3_4 F 0.4800(8) 1.4442(8) 0.1526(7) 0.068(3) Uani 0.750(8) 1 d D U P A 1
C3_4 C 0.7118(8) 1.3596(6) 0.1342(4) 0.039(2) Uani 0.750(8) 1 d D U P A 1
F4_4 F 0.7826(10) 1.3245(7) 0.0940(4) 0.053(3) Uani 0.750(8) 1 d D U P A 1
F5_4 F 0.6767(7) 1.4379(4) 0.1140(3) 0.061(2) Uani 0.750(8) 1 d D U P A 1
F6_4 F 0.7625(15) 1.3474(10) 0.1741(7) 0.043(2) Uani 0.750(8) 1 d D U P A 1
C4_4 C 0.6643(8) 1.2392(6) 0.1925(3) 0.036(2) Uani 0.750(8) 1 d D U P A 1
F7_4 F 0.7619(5) 1.1976(4) 0.1730(2) 0.0520(18) Uani 0.750(8) 1 d D U P A 1
F8_4 F 0.6620(13) 1.2471(12) 0.2428(6) 0.052(3) Uani 0.750(8) 1 d D U P A 1
F9_4 F 0.6067(9) 1.1951(7) 0.1971(6) 0.058(3) Uani 0.750(8) 1 d D U P A 1
O1_5 O 0.9282(3) 0.5908(3) 0.13731(16) 0.0284(9) Uani 1 1 d D U . . .
C1_5 C 0.8803(5) 0.5410(4) 0.1736(2) 0.0298(13) Uani 1 1 d D U . . .
C2_5 C 0.9406(5) 0.4508(4) 0.1687(2) 0.0310(13) Uani 1 1 d D U . . .
F1_5 F 1.0414(3) 0.4352(3) 0.16008(18) 0.0456(10) Uani 1 1 d D U . . .
F2_5 F 0.9172(3) 0.3990(2) 0.21414(16) 0.0455(10) Uani 1 1 d D U . . .
F3_5 F 0.9217(3) 0.4328(2) 0.12727(15) 0.0389(9) Uani 1 1 d D U . . .
C3_5 C 0.7705(5) 0.5643(4) 0.1634(3) 0.0360(15) Uani 1 1 d D U . . .
F4_5 F 0.7105(3) 0.6350(3) 0.17849(19) 0.0525(12) Uani 1 1 d D U . . .
F5_5 F 0.7698(3) 0.5736(3) 0.11116(16) 0.0444(10) Uani 1 1 d D U . . .
F6_5 F 0.7260(3) 0.5094(2) 0.19171(18) 0.0461(10) Uani 1 1 d D U . . .
C4_5 C 0.8769(6) 0.5505(4) 0.2322(3) 0.0433(17) Uani 1 1 d D U . . .
F7_5 F 0.8489(4) 0.6289(3) 0.23336(16) 0.0560(12) Uani 1 1 d D U . . .
F8_5 F 0.8074(4) 0.5225(3) 0.26976(16) 0.0565(12) Uani 1 1 d D U . . .
F9_5 F 0.9675(4) 0.5124(3) 0.24723(17) 0.0544(12) Uani 1 1 d D U . . .
O1_6 O 1.0523(3) 0.6730(3) 0.06485(17) 0.0269(9) Uani 1 1 d D U . . .
C1_6 C 1.1340(5) 0.6674(4) 0.0844(2) 0.0318(14) Uani 1 1 d D U . . .
C2_6 C 1.1692(5) 0.7391(4) 0.0498(3) 0.0420(17) Uani 1 1 d D U . . .
F1_6 F 1.1057(4) 0.8096(3) 0.06349(19) 0.0522(11) Uani 1 1 d D U . . .
F2_6 F 1.2640(3) 0.7286(3) 0.0550(2) 0.0612(13) Uani 1 1 d D U . . .
F3_6 F 1.1732(3) 0.7457(3) -0.00371(17) 0.0492(11) Uani 1 1 d D U . . .
C3_6 C 1.2215(5) 0.5854(4) 0.0784(3) 0.0432(17) Uani 1 1 d D U . . .
F4_6 F 1.1851(3) 0.5248(2) 0.09494(19) 0.0472(10) Uani 1 1 d D U . . .
F5_6 F 1.2694(3) 0.5849(3) 0.0265(2) 0.0543(11) Uani 1 1 d D U . . .
F6_6 F 1.2932(4) 0.5705(3) 0.1078(2) 0.0657(14) Uani 1 1 d D U . . .
C4_6 C 1.1021(6) 0.6760(5) 0.1451(3) 0.0438(17) Uani 1 1 d D U . . .
F7_6 F 1.0987(4) 0.6055(3) 0.17828(17) 0.0565(12) Uani 1 1 d D U . . .
F8_6 F 1.1685(4) 0.6970(3) 0.1606(2) 0.0638(14) Uani 1 1 d D U . . .
F9_6 F 1.0093(4) 0.7308(3) 0.15486(18) 0.0541(11) Uani 1 1 d D U . . .
O1_7 O 0.2482(3) 0.2594(3) 0.80579(17) 0.0350(11) Uani 1 1 d D U . . .
C1_7 C 0.1837(5) 0.2292(4) 0.8465(2) 0.0308(13) Uani 1 1 d D U . . .
C2_7 C 0.2440(5) 0.1764(4) 0.8929(3) 0.0412(16) Uani 1 1 d D U . . .
F1_7 F 0.2549(4) 0.2217(3) 0.92167(18) 0.0590(13) Uani 1 1 d D U . . .
F2_7 F 0.1985(4) 0.1259(3) 0.92795(17) 0.0549(12) Uani 1 1 d D U . . .
F3_7 F 0.3375(3) 0.1312(3) 0.87274(18) 0.0561(12) Uani 1 1 d D U . . .
C3_7 C 0.1451(6) 0.1771(4) 0.8256(3) 0.0462(18) Uani 1 1 d D U . . .
F4_7 F 0.1170(4) 0.2145(3) 0.77734(17) 0.0530(12) Uani 1 1 d D U . . .
F5_7 F 0.2195(4) 0.1063(3) 0.8187(2) 0.0658(14) Uani 1 1 d D U . . .
F6_7 F 0.0651(4) 0.1608(3) 0.86019(19) 0.0636(14) Uani 1 1 d D U . . .
C4_7 C 0.0902(5) 0.2992(4) 0.8691(3) 0.0427(16) Uani 1 1 d D U . . .
F7_7 F 0.0180(3) 0.3291(3) 0.83774(18) 0.0524(11) Uani 1 1 d D U . . .
F8_7 F 0.0474(4) 0.2736(3) 0.92017(18) 0.0664(14) Uani 1 1 d D U . . .
F9_7 F 0.1188(4) 0.3590(3) 0.8698(2) 0.0598(13) Uani 1 1 d D U . . .
O1_8 O 0.2960(5) 0.2795(3) 0.6918(2) 0.0652(18) Uani 1 1 d D U . . .
C1_8 C 0.3639(5) 0.2288(4) 0.6584(2) 0.0388(15) Uani 1 1 d D U . . .
C2_8 C 0.3959(5) 0.2786(4) 0.6018(2) 0.0363(15) Uani 1 1 d D U . . .
F1_8 F 0.3170(3) 0.3159(3) 0.57556(16) 0.0448(10) Uani 1 1 d D U . . .
F2_8 F 0.4717(3) 0.2320(3) 0.56964(16) 0.0480(11) Uani 1 1 d D U . . .
F3_8 F 0.4247(4) 0.3355(3) 0.60762(18) 0.0604(13) Uani 1 1 d D U . . .
C3_8 C 0.4611(6) 0.1702(5) 0.6813(3) 0.0499(19) Uani 1 1 d D U . . .
F4_8 F 0.4384(5) 0.1430(3) 0.73518(18) 0.0684(14) Uani 1 1 d D U . . .
F5_8 F 0.5286(5) 0.2063(4) 0.6738(2) 0.0783(17) Uani 1 1 d D U . . .
F6_8 F 0.5079(3) 0.1042(3) 0.65750(19) 0.0545(11) Uani 1 1 d D U . . .
C4_8 C 0.3047(6) 0.1781(4) 0.6514(3) 0.0497(19) Uani 1 1 d D U . . .
F7_8 F 0.2977(4) 0.1209(3) 0.6961(2) 0.0613(13) Uani 1 1 d D U . . .
F8_8 F 0.3462(4) 0.1435(3) 0.6088(2) 0.0594(13) Uani 1 1 d D U . . .
F9_8 F 0.2075(4) 0.2239(3) 0.6442(2) 0.0703(15) Uani 1 1 d D U . . .
O1_9 O 0.3559(5) 0.3621(4) 0.7443(3) 0.0634(18) Uani 1 1 d D U . . .
C1_9 C 0.4130(5) 0.3809(4) 0.7685(3) 0.0356(15) Uani 1 1 d D U . . .
C2_9 C 0.5003(6) 0.3972(5) 0.7219(3) 0.058(2) Uani 1 1 d D U . . .
F1_9 F 0.5702(4) 0.3290(4) 0.7074(2) 0.0833(17) Uani 1 1 d D U . . .
F2_9 F 0.5512(4) 0.4336(4) 0.7346(3) 0.091(2) Uani 1 1 d D U . . .
F3_9 F 0.4637(4) 0.4442(3) 0.6768(2) 0.0666(14) Uani 1 1 d D U . . .
C3_9 C 0.3526(8) 0.4568(6) 0.7926(4) 0.075(3) Uani 1 1 d D U . . .
F4_9 F 0.2617(5) 0.4517(5) 0.8206(3) 0.117(3) Uani 1 1 d D U . . .
F5_9 F 0.3368(5) 0.5239(3) 0.7530(3) 0.0821(17) Uani 1 1 d D U . . .
F6_9 F 0.4019(7) 0.4647(4) 0.8263(3) 0.123(3) Uani 1 1 d D U . . .
C4_9 C 0.4601(6) 0.3086(5) 0.8126(3) 0.0466(18) Uani 1 1 d D U . . .
F7_9 F 0.3928(4) 0.3071(4) 0.85960(19) 0.0715(15) Uani 1 1 d D U . . .
F8_9 F 0.5449(3) 0.3117(3) 0.8227(2) 0.0600(13) Uani 1 1 d D U . . .
F9_9 F 0.4887(4) 0.2384(3) 0.7975(2) 0.0657(14) Uani 1 1 d D U . . .
O1_10 O 1.3552(4) -0.3218(3) 0.32571(18) 0.0398(12) Uani 1 1 d D U . . .
C1_10 C 1.4023(5) -0.3106(4) 0.2725(2) 0.0335(14) Uani 1 1 d D U . . .
C2_10 C 1.4420(5) -0.3880(4) 0.2483(3) 0.0377(15) Uani 1 1 d D U . . .
F1_10 F 1.3655(4) -0.4016(3) 0.23693(19) 0.0566(12) Uani 1 1 d D U . . .
F2_10 F 1.5117(3) -0.3851(3) 0.20281(16) 0.0486(11) Uani 1 1 d D U . . .
F3_10 F 1.4837(4) -0.4525(2) 0.28465(17) 0.0510(11) Uani 1 1 d D U . . .
C3_10 C 1.4921(6) -0.2824(5) 0.2682(3) 0.0521(19) Uani 1 1 d D U . . .
F4_10 F 1.4669(4) -0.2289(3) 0.2988(2) 0.0791(18) Uani 1 1 d D U . . .
F5_10 F 1.5723(4) -0.3458(3) 0.2849(2) 0.0649(13) Uani 1 1 d D U . . .
F6_10 F 1.5232(4) -0.2483(3) 0.2166(2) 0.0704(15) Uani 1 1 d D U . . .
C4_10 C 1.3235(7) -0.2428(5) 0.2384(3) 0.064(2) Uani 1 1 d D U . . .
F7_10 F 1.3096(5) -0.1703(3) 0.2467(2) 0.0853(19) Uani 1 1 d D U . . .
F8_10 F 1.3544(5) -0.2418(4) 0.18499(19) 0.093(2) Uani 1 1 d D U . . .
F9_10 F 1.2326(4) -0.2535(4) 0.2531(3) 0.0886(18) Uani 1 1 d D U . . .
O1_11 O 0.1473(7) 0.4060(4) 0.7411(3) 0.0305(19) Uani 0.834(8) 1 d D U P B 1
C1_11 C 0.0883(6) 0.4691(5) 0.7080(3) 0.0340(19) Uani 0.834(8) 1 d D U P B 1
C2_11 C 0.0441(6) 0.4376(5) 0.6729(4) 0.044(2) Uani 0.834(8) 1 d D U P B 1
F1_11 F 0.0164(7) 0.3752(4) 0.7027(4) 0.058(2) Uani 0.834(8) 1 d D U P B 1
F2_11 F -0.0377(6) 0.4953(4) 0.6534(3) 0.059(2) Uani 0.834(8) 1 d D U P B 1
F3_11 F 0.1146(6) 0.4125(4) 0.6300(3) 0.060(2) Uani 0.834(8) 1 d D U P B 1
C3_11 C 0.1516(7) 0.5206(5) 0.6697(4) 0.048(2) Uani 0.834(8) 1 d D U P B 1
F4_11 F 0.1665(6) 0.5657(5) 0.6972(4) 0.068(2) Uani 0.834(8) 1 d D U P B 1
F5_11 F 0.2433(6) 0.4745(10) 0.6476(5) 0.059(2) Uani 0.834(8) 1 d D U P B 1
F6_11 F 0.1057(13) 0.5720(5) 0.6287(4) 0.075(3) Uani 0.834(8) 1 d D U P B 1
C4_11 C -0.0021(6) 0.5199(5) 0.7453(3) 0.043(2) Uani 0.834(8) 1 d D U P B 1
F7_11 F 0.0294(6) 0.5310(5) 0.7857(3) 0.063(2) Uani 0.834(8) 1 d D U P B 1
F8_11 F -0.0508(5) 0.5941(4) 0.7185(3) 0.0624(18) Uani 0.834(8) 1 d D U P B 1
F9_11 F -0.0711(6) 0.4846(5) 0.7691(3) 0.056(2) Uani 0.834(8) 1 d D U P B 1
O1_13 O 1.0521(3) -0.1398(3) 0.73363(17) 0.0300(10) Uani 1 1 d D U . . .
C1_13 C 1.1185(5) -0.1843(4) 0.7684(2) 0.0296(13) Uani 1 1 d D U . . .
C2_13 C 1.0663(6) -0.1739(4) 0.8283(3) 0.0427(16) Uani 1 1 d D U . . .
F1_13 F 1.0646(4) -0.1053(3) 0.83748(18) 0.0566(12) Uani 1 1 d D U . . .
F2_13 F 1.1172(4) -0.2343(3) 0.86506(18) 0.0626(13) Uani 1 1 d D U . . .
F3_13 F 0.9713(3) -0.1734(3) 0.83859(18) 0.0570(12) Uani 1 1 d D U . . .
C3_13 C 1.1518(6) -0.2748(4) 0.7645(3) 0.0494(18) Uani 1 1 d D U . . .
F4_13 F 1.1707(5) -0.2815(3) 0.7132(2) 0.0747(16) Uani 1 1 d D U . . .
F5_13 F 1.0773(4) -0.3046(3) 0.7915(2) 0.0670(14) Uani 1 1 d D U . . .
F6_13 F 1.2355(4) -0.3202(3) 0.7858(2) 0.0709(15) Uani 1 1 d D U . . .
C4_13 C 1.2151(6) -0.1594(4) 0.7525(3) 0.0490(18) Uani 1 1 d D U . . .
F7_13 F 1.2747(4) -0.1844(4) 0.7076(2) 0.0743(15) Uani 1 1 d D U . . .
F8_13 F 1.2714(4) -0.1895(3) 0.7919(2) 0.0728(16) Uani 1 1 d D U . . .
F9_13 F 1.1879(4) -0.0786(3) 0.7424(2) 0.0572(12) Uani 1 1 d D U . . .
O1_14 O 0.8850(4) -0.0581(3) 0.68062(19) 0.0339(11) Uani 1 1 d D U . . .
C1_14 C 0.8234(5) -0.1000(4) 0.6844(3) 0.0401(16) Uani 1 1 d D U . . .
C2_14 C 0.8870(6) -0.1928(5) 0.6899(3) 0.0522(19) Uani 1 1 d D U . . .
F1_14 F 0.9044(4) -0.2269(3) 0.7401(2) 0.0620(13) Uani 1 1 d D U . . .
F2_14 F 0.8347(4) -0.2318(3) 0.6782(3) 0.0749(16) Uani 1 1 d D U . . .
F3_14 F 0.9752(4) -0.2057(3) 0.6555(2) 0.0632(13) Uani 1 1 d D U . . .
C3_14 C 0.7755(6) -0.0690(5) 0.6323(3) 0.053(2) Uani 1 1 d D U . . .
F4_14 F 0.7445(4) 0.0117(3) 0.6191(2) 0.0627(13) Uani 1 1 d D U . . .
F5_14 F 0.8446(4) -0.0975(4) 0.5899(2) 0.0706(15) Uani 1 1 d D U . . .
F6_14 F 0.6938(4) -0.0895(4) 0.6385(2) 0.0798(18) Uani 1 1 d D U . . .
C4_14 C 0.7364(6) -0.0871(5) 0.7351(3) 0.0498(19) Uani 1 1 d D U . . .
F7_14 F 0.6659(3) -0.0132(3) 0.7272(2) 0.0608(13) Uani 1 1 d D U . . .
F8_14 F 0.6883(4) -0.1418(3) 0.7485(2) 0.0667(14) Uani 1 1 d D U . . .
F9_14 F 0.7741(3) -0.0947(3) 0.77911(17) 0.0540(12) Uani 1 1 d D U . . .
O1_15 O 0.6867(8) -0.0979(7) 0.3628(4) 0.023(2) Uani 0.470(6) 1 d D U P C 1
C1_15 C 0.7318(14) -0.1141(9) 0.3116(6) 0.029(3) Uani 0.470(6) 1 d D U P C 1
C2_15 C 0.8405(15) -0.1717(11) 0.3217(8) 0.036(4) Uani 0.470(6) 1 d D U P C 1
F1_15 F 0.907(3) -0.133(2) 0.3081(15) 0.039(4) Uani 0.470(6) 1 d D U P C 1
F2_15 F 0.8780(10) -0.2338(7) 0.2955(5) 0.047(3) Uani 0.470(6) 1 d D U P C 1
F3_15 F 0.8291(16) -0.2029(11) 0.3754(5) 0.044(4) Uani 0.470(6) 1 d D U P C 1
C3_15 C 0.6801(17) -0.1628(11) 0.2955(7) 0.037(4) Uani 0.470(6) 1 d D U P C 1
F4_15 F 0.5786(17) -0.1289(19) 0.3061(15) 0.038(4) Uani 0.470(6) 1 d D U P C 1
F5_15 F 0.7039(9) -0.2387(6) 0.3243(5) 0.041(2) Uani 0.470(6) 1 d D U P C 1
F6_15 F 0.7077(11) -0.1652(8) 0.2423(5) 0.047(3) Uani 0.470(6) 1 d D U P C 1
C4_15 C 0.7282(10) -0.0362(8) 0.2678(5) 0.033(2) Uani 0.470(6) 1 d D U P C 1
F7_15 F 0.6362(7) -0.0002(6) 0.2528(4) 0.036(2) Uani 0.470(6) 1 d D U P C 1
F8_15 F 0.7994(7) -0.0504(7) 0.2228(4) 0.049(3) Uani 0.470(6) 1 d D U P C 1
F9_15 F 0.7428(7) 0.0177(5) 0.2876(4) 0.0447(14) Uani 0.470(6) 1 d D U P C 1
O1_16 O 1.2183(4) -0.3249(3) 0.4259(2) 0.0465(13) Uani 1 1 d D U . . .
C1_16 C 1.1650(5) -0.2519(4) 0.4387(3) 0.0399(15) Uani 1 1 d D U . . .
C2_16 C 1.2316(6) -0.1965(5) 0.4190(4) 0.057(2) Uani 1 1 d D U . . .
F1_16 F 1.3270(4) -0.2380(3) 0.4239(2) 0.0637(13) Uani 1 1 d D U . . .
F2_16 F 1.1966(4) -0.1369(4) 0.4476(3) 0.0832(18) Uani 1 1 d D U . . .
F3_16 F 1.2304(5) -0.1606(3) 0.3652(2) 0.0718(15) Uani 1 1 d D U . . .
C3_16 C 1.0701(6) -0.2118(5) 0.4113(4) 0.064(2) Uani 1 1 d D U . . .
F4_16 F 0.9977(4) -0.2472(3) 0.4407(3) 0.0776(16) Uani 1 1 d D U . . .
F5_16 F 1.0948(5) -0.2238(3) 0.3591(2) 0.0756(16) Uani 1 1 d D U . . .
F6_16 F 1.0284(4) -0.1323(3) 0.4082(3) 0.0856(19) Uani 1 1 d D U . . .
C4_16 C 1.1326(7) -0.2614(7) 0.5020(4) 0.081(3) Uani 1 1 d D U . . .
F7_16 F 1.0995(5) -0.3261(5) 0.5212(2) 0.102(2) Uani 1 1 d D U . . .
F8_16 F 1.0554(5) -0.1955(5) 0.5162(3) 0.116(3) Uani 1 1 d D U . . .
F9_16 F 1.2123(5) -0.2720(5) 0.5236(2) 0.111(3) Uani 1 1 d D U . . .
O1_17 O 0.4848(10) 0.0141(8) 0.3683(6) 0.027(3) Uani 0.614(8) 1 d D U P C 1
C1_17 C 0.4003(9) 0.0792(7) 0.3596(4) 0.031(3) Uani 0.614(8) 1 d D U P C 1
C2_17 C 0.3560(7) 0.0703(6) 0.3149(4) 0.034(2) Uani 0.614(8) 1 d D U P C 1
F1_17 F 0.4086(9) 0.0901(9) 0.2647(5) 0.075(4) Uani 0.614(8) 1 d D U P C 1
F2_17 F 0.2593(12) 0.1213(12) 0.3112(7) 0.056(4) Uani 0.614(8) 1 d D U P C 1
F3_17 F 0.3565(11) -0.0022(6) 0.3204(5) 0.066(3) Uani 0.614(8) 1 d D U P C 1
C3_17 C 0.3184(8) 0.0833(9) 0.4132(4) 0.058(3) Uani 0.614(8) 1 d D U P C 1
F4_17 F 0.3640(7) 0.0647(8) 0.4562(3) 0.069(3) Uani 0.614(8) 1 d D U P C 1
F5_17 F 0.2794(9) 0.0227(9) 0.4223(5) 0.084(4) Uani 0.614(8) 1 d D U P C 1
F6_17 F 0.2430(7) 0.1500(9) 0.4132(5) 0.097(4) Uani 0.614(8) 1 d D U P C 1
C4_17 C 0.4234(9) 0.1588(7) 0.3427(5) 0.055(3) Uani 0.614(8) 1 d D U P C 1
F7_17 F 0.4340(17) 0.1811(14) 0.3862(8) 0.085(4) Uani 0.614(8) 1 d D U P C 1
F8_17 F 0.3467(9) 0.2204(5) 0.3195(6) 0.095(4) Uani 0.614(8) 1 d D U P C 1
F9_17 F 0.5099(8) 0.1528(7) 0.3099(4) 0.077(3) Uani 0.614(8) 1 d D U P C 1
O1_19 O 1.0385(18) 0.0111(19) 0.6573(8) 0.022(4) Uani 0.579(8) 1 d D U P D 1
C1_19 C 1.0824(11) 0.0236(8) 0.6041(8) 0.031(3) Uani 0.579(8) 1 d D U P D 1
C2_19 C 1.1593(11) 0.0664(8) 0.5998(6) 0.048(3) Uani 0.579(8) 1 d D U P D 1
F1_19 F 1.1100(8) 0.1427(5) 0.6053(4) 0.066(3) Uani 0.579(8) 1 d D U P D 1
F2_19 F 1.226(2) 0.0668(18) 0.5529(8) 0.075(5) Uani 0.579(8) 1 d D U P D 1
F3_19 F 1.2144(11) 0.0290(8) 0.6403(6) 0.063(4) Uani 0.579(8) 1 d D U P D 1
C3_19 C 1.1401(10) -0.0569(8) 0.5828(6) 0.047(3) Uani 0.579(8) 1 d D U P D 1
F4_19 F 1.0845(9) -0.1046(8) 0.6003(6) 0.061(3) Uani 0.579(8) 1 d D U P D 1
F5_19 F 1.2282(7) -0.0959(6) 0.6023(4) 0.067(3) Uani 0.579(8) 1 d D U P D 1
F6_19 F 1.163(2) -0.043(2) 0.5284(7) 0.065(5) Uani 0.579(8) 1 d D U P D 1
C4_19 C 1.0023(10) 0.0807(9) 0.5677(6) 0.046(3) Uani 0.579(8) 1 d D U P D 1
F7_19 F 0.9517(7) 0.0402(7) 0.5580(3) 0.064(3) Uani 0.579(8) 1 d D U P D 1
F8_19 F 1.047(2) 0.114(2) 0.5197(7) 0.076(5) Uani 0.579(8) 1 d D U P D 1
F9_19 F 0.9340(8) 0.1395(6) 0.5934(5) 0.058(3) Uani 0.579(8) 1 d D U P D 1
O1_20 O 0.9165(3) 0.0083(3) 0.76029(17) 0.0291(10) Uani 1 1 d D U . . .
C1_20 C 0.8704(5) 0.0822(4) 0.7739(2) 0.0356(15) Uani 1 1 d D U . . .
C2_20 C 0.8454(7) 0.0692(5) 0.8375(3) 0.062(2) Uani 1 1 d D U . . .
F1_20 F 0.9301(4) 0.0494(4) 0.8578(2) 0.0782(17) Uani 1 1 d D U . . .
F2_20 F 0.7751(5) 0.1350(4) 0.8556(2) 0.091(2) Uani 1 1 d D U . . .
F3_20 F 0.8060(4) 0.0100(3) 0.85813(19) 0.0759(16) Uani 1 1 d D U . . .
C3_20 C 0.7715(6) 0.1299(4) 0.7506(3) 0.0478(18) Uani 1 1 d D U . . .
F4_20 F 0.7871(4) 0.1243(3) 0.69861(17) 0.0488(11) Uani 1 1 d D U . . .
F5_20 F 0.6963(3) 0.1002(3) 0.7792(2) 0.0643(13) Uani 1 1 d D U . . .
F6_20 F 0.7380(4) 0.2097(3) 0.7515(2) 0.0553(12) Uani 1 1 d D U . . .
C4_20 C 0.9449(6) 0.1323(5) 0.7533(3) 0.0497(18) Uani 1 1 d D U . . .
F7_20 F 0.9433(4) 0.1672(3) 0.70055(19) 0.0577(12) Uani 1 1 d D U . . .
F8_20 F 0.9165(4) 0.1919(3) 0.7815(2) 0.0722(16) Uani 1 1 d D U . . .
F9_20 F 1.0393(3) 0.0854(3) 0.7587(2) 0.0584(13) Uani 1 1 d D U . . .
O1_21 O 0.5981(8) -0.1198(7) 0.4457(4) 0.026(2) Uani 0.484(5) 1 d D U P C 1
C1_21 C 0.5524(11) -0.1611(8) 0.4894(6) 0.030(3) Uani 0.484(5) 1 d D U P C 1
C2_21 C 0.6222(11) -0.2521(8) 0.4999(6) 0.045(3) Uani 0.484(5) 1 d D U P C 1
F1_21 F 0.6179(9) -0.2898(6) 0.4639(4) 0.062(3) Uani 0.484(5) 1 d D U P C 1
F2_21 F 0.5954(10) -0.2908(7) 0.5501(4) 0.054(3) Uani 0.484(5) 1 d D U P C 1
F3_21 F 0.7178(8) -0.2560(7) 0.4948(4) 0.059(3) Uani 0.484(5) 1 d D U P C 1
C3_21 C 0.5255(13) -0.1262(9) 0.5406(6) 0.047(4) Uani 0.484(5) 1 d D U P C 1
F4_21 F 0.4870(8) -0.0457(6) 0.5301(4) 0.0598(18) Uani 0.484(5) 1 d D U P C 1
F5_21 F 0.6126(15) -0.1465(18) 0.5602(8) 0.065(5) Uani 0.484(5) 1 d D U P C 1
F6_21 F 0.4573(10) -0.1509(8) 0.5822(4) 0.065(3) Uani 0.484(5) 1 d D U P C 1
C4_21 C 0.4647(13) -0.1750(10) 0.4744(8) 0.042(4) Uani 0.484(5) 1 d D U P C 1
F7_21 F 0.3750(9) -0.1291(8) 0.4956(6) 0.057(3) Uani 0.484(5) 1 d D U P C 1
F8_21 F 0.4753(10) -0.2542(7) 0.4959(4) 0.055(3) Uani 0.484(5) 1 d D U P C 1
F9_21 F 0.476(3) -0.162(2) 0.4205(8) 0.062(4) Uani 0.484(5) 1 d D U P C 1
O1_22 O 0.6212(17) 0.0447(14) 0.4107(9) 0.030(3) Uani 0.626(7) 1 d D U P C 1
C1_22 C 0.6750(9) 0.0632(7) 0.4376(5) 0.038(3) Uani 0.626(7) 1 d D U P C 1
C2_22 C 0.7849(8) 0.0019(7) 0.4373(5) 0.051(3) Uani 0.626(7) 1 d D U P C 1
F1_22 F 0.8403(10) 0.0126(10) 0.3876(4) 0.087(4) Uani 0.626(7) 1 d D U P C 1
F2_22 F 0.8348(10) 0.0059(9) 0.4718(7) 0.054(4) Uani 0.626(7) 1 d D U P C 1
F3_22 F 0.7885(8) -0.0735(6) 0.4466(5) 0.062(3) Uani 0.626(7) 1 d D U P C 1
C3_22 C 0.6178(10) 0.0684(8) 0.4968(5) 0.060(3) Uani 0.626(7) 1 d D U P C 1
F4_22 F 0.5187(6) 0.0966(7) 0.5014(4) 0.078(3) Uani 0.626(7) 1 d D U P C 1
F5_22 F 0.6463(9) -0.0115(6) 0.5266(3) 0.076(3) Uani 0.626(7) 1 d D U P C 1
F6_22 F 0.6469(8) 0.1085(6) 0.5208(4) 0.073(3) Uani 0.626(7) 1 d D U P C 1
C4_22 C 0.6785(10) 0.1497(8) 0.4083(5) 0.069(4) Uani 0.626(7) 1 d D U P C 1
F7_22 F 0.5837(10) 0.2062(7) 0.4246(6) 0.091(3) Uani 0.626(7) 1 d D U P C 1
F8_22 F 0.7458(9) 0.1682(6) 0.4242(5) 0.093(4) Uani 0.626(7) 1 d D U P C 1
F9_22 F 0.6964(8) 0.1590(7) 0.3552(4) 0.083(3) Uani 0.626(7) 1 d D U P C 1
O1_23 O 1.4037(5) -0.4525(5) 0.4148(3) 0.089(2) Uani 1 1 d D U . . .
C1_23 C 1.4741(5) -0.4859(4) 0.4475(2) 0.0348(14) Uani 1 1 d D U . . .
C2_23 C 1.4250(8) -0.4690(5) 0.5054(3) 0.068(2) Uani 1 1 d D U . . .
F1_23 F 1.4159(8) -0.3945(4) 0.5072(2) 0.130(3) Uani 1 1 d D U . . .
F2_23 F 1.4800(6) -0.5196(4) 0.5425(2) 0.0886(19) Uani 1 1 d D U . . .
F3_23 F 1.3310(5) -0.4755(4) 0.5204(2) 0.097(2) Uani 1 1 d D U . . .
C3_23 C 1.5105(6) -0.5791(5) 0.4495(3) 0.0496(18) Uani 1 1 d D U . . .
F4_23 F 1.5265(5) -0.5933(4) 0.4007(2) 0.090(2) Uani 1 1 d D U . . .
F5_23 F 1.4428(4) -0.6115(3) 0.48203(19) 0.0707(15) Uani 1 1 d D U . . .
F6_23 F 1.5980(5) -0.6177(4) 0.4688(3) 0.101(2) Uani 1 1 d D U . . .
C4_23 C 1.5639(7) -0.4564(5) 0.4233(3) 0.058(2) Uani 1 1 d D U . . .
F7_23 F 1.6226(4) -0.4867(3) 0.3796(2) 0.0697(15) Uani 1 1 d D U . . .
F8_23 F 1.6238(6) -0.4749(5) 0.4586(3) 0.117(3) Uani 1 1 d D U . . .
F9_23 F 1.5263(6) -0.3744(3) 0.4081(2) 0.096(2) Uani 1 1 d D U . . .
C1_24 C 0.8363(11) 0.4837(10) 0.5456(7) 0.049(3) Uani 0.758(15) 1 d D U P E 1
C2_24 C 0.9124(10) 0.4162(11) 0.5661(8) 0.053(4) Uani 0.758(15) 1 d D U P E 1
C3_24 C 0.8887(11) 0.3532(11) 0.6037(9) 0.055(3) Uani 0.758(15) 1 d D U P E 1
H3_24 H 0.941747 0.305966 0.617050 0.066 Uiso 0.758(15) 1 calc R U P E 1
C4_24 C 0.7878(12) 0.3593(10) 0.6217(9) 0.057(4) Uani 0.758(15) 1 d D U P E 1
H4_24 H 0.770488 0.317216 0.648924 0.069 Uiso 0.758(15) 1 calc R U P E 1
C5_24 C 0.7108(12) 0.4267(12) 0.6004(10) 0.066(5) Uani 0.758(15) 1 d D U P E 1
H5_24 H 0.641082 0.429626 0.611287 0.080 Uiso 0.758(15) 1 calc R U P E 1
C6_24 C 0.7367(12) 0.4891(10) 0.5633(7) 0.062(4) Uani 0.758(15) 1 d D U P E 1
H6_24 H 0.684114 0.536640 0.549880 0.075 Uiso 0.758(15) 1 calc R U P E 1
F1_24 F 0.8618(15) 0.5454(9) 0.5099(6) 0.075(3) Uani 0.758(15) 1 d D U P E 1
F2_24 F 1.0094(6) 0.4155(6) 0.5494(3) 0.085(3) Uani 0.758(15) 1 d D U P E 1
O1_25 O 1.0046(3) 0.5529(3) 0.03398(16) 0.0265(9) Uani 1 1 d D U . . .
C1_25 C 1.0338(4) 0.5285(3) -0.0143(2) 0.0266(12) Uani 1 1 d D U . . .
C2_25 C 1.0487(5) 0.5973(4) -0.0633(2) 0.0332(14) Uani 1 1 d D U . . .
F1_25 F 0.9590(3) 0.6500(2) -0.07607(15) 0.0385(9) Uani 1 1 d D U . . .
F2_25 F 1.1071(3) 0.5700(2) -0.10847(15) 0.0442(10) Uani 1 1 d D U . . .
F3_25 F 1.0946(3) 0.6384(2) -0.04979(16) 0.0392(9) Uani 1 1 d D U . . .
C3_25 C 1.1374(5) 0.4562(4) -0.0135(2) 0.0285(13) Uani 1 1 d D U . . .
F4_25 F 1.1355(3) 0.4058(2) 0.03502(15) 0.0373(9) Uani 1 1 d D U . . .
F5_25 F 1.2142(3) 0.4836(2) -0.02043(17) 0.0411(9) Uani 1 1 d D U . . .
F6_25 F 1.1595(3) 0.4133(2) -0.05214(16) 0.0418(9) Uani 1 1 d D U . . .
C4_25 C 0.9509(5) 0.4995(4) -0.0227(3) 0.0323(14) Uani 1 1 d D U . . .
F7_25 F 0.9556(3) 0.4274(2) 0.00928(16) 0.0427(10) Uani 1 1 d D U . . .
F8_25 F 0.9638(3) 0.4928(2) -0.07448(15) 0.0395(9) Uani 1 1 d D U . . .
F9_25 F 0.8579(3) 0.5519(3) -0.00960(17) 0.0418(9) Uani 1 1 d D U . . .
C1_26 C 0.1568(6) 0.0769(6) 0.2283(4) 0.046(2) Uani 0.909(11) 1 d D U P F 1
C2_26 C 0.0921(7) 0.1550(6) 0.2154(4) 0.061(3) Uani 0.909(11) 1 d D U P F 1
C3_26 C -0.0123(8) 0.1734(7) 0.2271(5) 0.084(4) Uani 0.909(11) 1 d D U P F 1
H3_26 H -0.056810 0.227848 0.217997 0.101 Uiso 0.909(11) 1 calc R U P F 1
C4_26 C -0.0516(9) 0.1128(8) 0.2519(6) 0.080(4) Uani 0.909(11) 1 d D U P F 1
H4_26 H -0.123908 0.125240 0.259258 0.096 Uiso 0.909(11) 1 calc R U P F 1
C5_26 C 0.0092(9) 0.0366(7) 0.2661(6) 0.065(3) Uani 0.909(11) 1 d D U P F 1
H5_26 H -0.019630 -0.004527 0.284471 0.078 Uiso 0.909(11) 1 calc R U P F 1
C6_26 C 0.1156(9) 0.0173(6) 0.2540(4) 0.064(3) Uani 0.909(11) 1 d D U P F 1
H6_26 H 0.159453 -0.037270 0.263508 0.076 Uiso 0.909(11) 1 calc R U P F 1
F1_26 F 0.2567(4) 0.0600(6) 0.2160(3) 0.101(3) Uani 0.909(11) 1 d D U P F 1
F2_26 F 0.1336(8) 0.2124(6) 0.1903(4) 0.119(4) Uani 0.909(11) 1 d D U P F 1
C1_27 C 0.4100(9) -0.1634(6) 0.8820(4) 0.085(3) Uani 1 1 d D U . G 1
C2_27 C 0.5018(10) -0.1924(7) 0.8996(4) 0.097(4) Uani 1 1 d D U . G 1
C3_27 C 0.5644(13) -0.1430(10) 0.8827(6) 0.142(5) Uani 1 1 d D U . G 1
H3_27 H 0.627526 -0.160983 0.895188 0.170 Uiso 1 1 calc R U . G 1
C4_27 C 0.5342(12) -0.0723(10) 0.8496(6) 0.134(5) Uani 1 1 d D U . G 1
H4_27 H 0.576799 -0.039842 0.836328 0.160 Uiso 1 1 calc R U . G 1
C5_27 C 0.4389(12) -0.0457(9) 0.8343(5) 0.114(4) Uani 1 1 d D U . G 1
H5_27 H 0.416431 0.007448 0.812907 0.137 Uiso 1 1 calc R U . G 1
C6_27 C 0.3756(10) -0.0891(6) 0.8474(4) 0.091(3) Uani 1 1 d D U . G 1
H6_27 H 0.313138 -0.070410 0.834067 0.109 Uiso 1 1 calc R U . G 1
F1_27 F 0.3489(8) -0.2048(5) 0.8978(4) 0.145(4) Uani 1 1 d D U . G 1
F2_27 F 0.5396(11) -0.2617(6) 0.9311(4) 0.226(7) Uani 1 1 d D U . G 1
O1_28 O 0.862(3) 0.7057(12) 0.0379(17) 0.024(5) Uani 0.456(8) 1 d D U P H 2
C1_28 C 0.8002(12) 0.7841(11) 0.0266(6) 0.028(3) Uani 0.456(8) 1 d D U P H 2
C2_28 C 0.7327(9) 0.7892(7) -0.0132(5) 0.034(3) Uani 0.456(8) 1 d D U P H 2
F1_28 F 0.7871(9) 0.7894(8) -0.0643(4) 0.045(3) Uani 0.456(8) 1 d D U P H 2
F2_28 F 0.6510(7) 0.8571(6) -0.0156(5) 0.044(3) Uani 0.456(8) 1 d D U P H 2
F3_28 F 0.700(3) 0.7264(15) 0.0027(11) 0.051(4) Uani 0.456(8) 1 d D U P H 2
C3_28 C 0.7274(10) 0.8117(7) 0.0788(5) 0.038(3) Uani 0.456(8) 1 d D U P H 2
F4_28 F 0.7793(19) 0.7862(15) 0.1207(8) 0.046(4) Uani 0.456(8) 1 d D U P H 2
F5_28 F 0.653(2) 0.781(2) 0.0963(9) 0.052(4) Uani 0.456(8) 1 d D U P H 2
F6_28 F 0.6844(11) 0.8930(7) 0.0726(6) 0.048(3) Uani 0.456(8) 1 d D U P H 2
C4_28 C 0.8647(11) 0.8403(8) -0.0006(6) 0.029(3) Uani 0.456(8) 1 d D U P H 2
F7_28 F 0.9011(8) 0.8556(6) 0.0360(5) 0.041(2) Uani 0.456(8) 1 d D U P H 2
F8_28 F 0.812(3) 0.9114(12) -0.0282(14) 0.043(5) Uani 0.456(8) 1 d D U P H 2
F9_28 F 0.9458(17) 0.805(2) -0.0364(13) 0.041(4) Uani 0.456(8) 1 d D U P H 2
O1_29 O 0.860(2) 0.7070(11) 0.0434(15) 0.031(6) Uani 0.544(8) 1 d D U P H 1
C1_29 C 0.7988(10) 0.7860(9) 0.0374(5) 0.028(3) Uani 0.544(8) 1 d D U P H 1
C2_29 C 0.6882(8) 0.7890(7) 0.0401(5) 0.040(3) Uani 0.544(8) 1 d D U P H 1
F1_29 F 0.6461(18) 0.7681(17) 0.0918(8) 0.051(4) Uani 0.544(8) 1 d D U P H 1
F2_29 F 0.6281(7) 0.8636(6) 0.0195(5) 0.059(3) Uani 0.544(8) 1 d D U P H 1
F3_29 F 0.689(2) 0.7389(13) 0.0118(9) 0.054(4) Uani 0.544(8) 1 d D U P H 1
C3_29 C 0.8353(9) 0.8334(7) -0.0194(4) 0.035(3) Uani 0.544(8) 1 d D U P H 1
F4_29 F 0.9366(13) 0.8152(18) -0.0305(11) 0.038(3) Uani 0.544(8) 1 d D U P H 1
F5_29 F 0.8097(8) 0.8154(6) -0.0594(4) 0.044(2) Uani 0.544(8) 1 d D U P H 1
F6_29 F 0.791(2) 0.9137(10) -0.0227(12) 0.043(5) Uani 0.544(8) 1 d D U P H 1
C4_29 C 0.8006(9) 0.8254(7) 0.0828(5) 0.040(3) Uani 0.544(8) 1 d D U P H 1
F7_29 F 0.8823(6) 0.8476(5) 0.0721(4) 0.045(2) Uani 0.544(8) 1 d D U P H 1
F8_29 F 0.7169(9) 0.8913(7) 0.0893(5) 0.051(3) Uani 0.544(8) 1 d D U P H 1
F9_29 F 0.8021(16) 0.7730(12) 0.1312(6) 0.045(3) Uani 0.544(8) 1 d D U P H 1
O1_30 O 0.5369(3) 1.2603(3) 0.03849(16) 0.0255(9) Uani 1 1 d D U . . .
C1_30 C 0.4510(4) 1.2405(4) 0.0591(2) 0.0252(12) Uani 1 1 d D U . . .
C2_30 C 0.3705(5) 1.3000(4) 0.0965(3) 0.0337(14) Uani 1 1 d D U . . .
F1_30 F 0.3953(3) 1.2804(3) 0.14613(15) 0.0442(10) Uani 1 1 d D U . . .
F2_30 F 0.2760(3) 1.2968(3) 0.10437(17) 0.0464(10) Uani 1 1 d D U . . .
F3_30 F 0.3674(3) 1.3750(2) 0.07467(17) 0.0455(10) Uani 1 1 d D U . . .
C3_30 C 0.4048(5) 1.2465(4) 0.0100(3) 0.0346(15) Uani 1 1 d D U . . .
F4_30 F 0.4782(3) 1.2133(3) -0.03000(16) 0.0425(10) Uani 1 1 d D U . . .
F5_30 F 0.3582(3) 1.3230(2) -0.01190(15) 0.0386(9) Uani 1 1 d D U . . .
F6_30 F 0.3367(3) 1.2078(3) 0.02374(17) 0.0488(11) Uani 1 1 d D U . . .
C4_30 C 0.4774(5) 1.1525(4) 0.0929(3) 0.0379(15) Uani 1 1 d D U . . .
F7_30 F 0.5215(3) 1.0980(2) 0.05989(18) 0.0466(10) Uani 1 1 d D U . . .
F8_30 F 0.3946(3) 1.1369(3) 0.12416(18) 0.0503(11) Uani 1 1 d D U . . .
F9_30 F 0.5431(3) 1.1385(3) 0.12508(17) 0.0448(10) Uani 1 1 d D U . . .
O1_18 O 1.2607(6) -0.4339(5) 0.3578(2) 0.083(2) Uani 1 1 d D U . . .
C1_18 C 1.2078(6) -0.4832(4) 0.3653(3) 0.0491(18) Uani 1 1 d D U . . .
C2_18 C 1.1492(7) -0.4551(5) 0.3171(3) 0.062(2) Uani 1 1 d D U . . .
F1_18 F 1.2131(4) -0.4768(3) 0.2714(2) 0.0671(14) Uani 1 1 d D U . . .
F2_18 F 1.0756(4) -0.4868(4) 0.3269(2) 0.0781(16) Uani 1 1 d D U . . .
F3_18 F 1.1040(6) -0.3754(3) 0.3057(3) 0.103(2) Uani 1 1 d D U . . .
C3_18 C 1.1291(7) -0.4805(5) 0.4198(3) 0.057(2) Uani 1 1 d D U . . .
F4_18 F 1.1724(5) -0.4853(4) 0.46066(19) 0.0835(19) Uani 1 1 d D U . . .
F5_18 F 1.0497(5) -0.4110(3) 0.4172(3) 0.0822(17) Uani 1 1 d D U . . .
F6_18 F 1.0917(4) -0.5407(3) 0.4344(2) 0.0600(13) Uani 1 1 d D U . . .
C4_18 C 1.2802(6) -0.5718(5) 0.3651(3) 0.056(2) Uani 1 1 d D U . . .
F7_18 F 1.3131(4) -0.6050(4) 0.4127(2) 0.0874(19) Uani 1 1 d D U . . .
F8_18 F 1.2371(4) -0.6188(3) 0.3565(2) 0.0682(14) Uani 1 1 d D U . . .
F9_18 F 1.3637(4) -0.5748(4) 0.3257(2) 0.0757(15) Uani 1 1 d D U . . .
O1_31 O 1.036(3) 0.008(3) 0.6553(11) 0.032(7) Uani 0.421(8) 1 d D U P D 2
C1_31 C 1.0833(13) 0.0209(10) 0.6024(10) 0.029(4) Uani 0.421(8) 1 d D U P D 2
C2_31 C 1.1011(14) -0.0494(10) 0.5743(8) 0.046(4) Uani 0.421(8) 1 d D U P D 2
F1_31 F 1.0138(10) -0.0409(10) 0.5615(4) 0.067(4) Uani 0.421(8) 1 d D U P D 2
F2_31 F 1.171(3) -0.051(3) 0.5284(10) 0.062(6) Uani 0.421(8) 1 d D U P D 2
F3_31 F 1.1354(13) -0.1214(9) 0.6073(8) 0.058(4) Uani 0.421(8) 1 d D U P D 2
C3_31 C 1.1887(13) 0.0276(11) 0.6001(8) 0.052(4) Uani 0.421(8) 1 d D U P D 2
F4_31 F 1.1817(17) 0.0701(11) 0.6356(8) 0.069(5) Uani 0.421(8) 1 d D U P D 2
F5_31 F 1.2573(8) -0.0445(10) 0.6146(5) 0.073(4) Uani 0.421(8) 1 d D U P D 2
F6_31 F 1.226(3) 0.060(2) 0.5499(10) 0.068(5) Uani 0.421(8) 1 d D U P D 2
C4_31 C 1.0157(14) 0.1025(11) 0.5718(9) 0.059(5) Uani 0.421(8) 1 d D U P D 2
F7_31 F 1.0220(14) 0.1658(6) 0.5851(5) 0.082(5) Uani 0.421(8) 1 d D U P D 2
F8_31 F 1.042(3) 0.110(3) 0.5172(9) 0.066(5) Uani 0.421(8) 1 d D U P D 2
F9_31 F 0.9175(11) 0.1052(11) 0.5848(6) 0.074(4) Uani 0.421(8) 1 d D U P D 2
O1_32 O 0.610(3) 0.039(3) 0.4194(16) 0.039(7) Uani 0.374(7) 1 d D U P C 2
C1_32 C 0.6737(14) 0.0707(10) 0.4275(6) 0.045(4) Uani 0.374(7) 1 d D U P C 2
C2_32 C 0.7250(15) 0.0174(13) 0.4774(8) 0.078(5) Uani 0.374(7) 1 d D U P C 2
F1_32 F 0.7558(15) -0.0588(11) 0.4743(9) 0.080(5) Uani 0.374(7) 1 d D U P C 2
F2_32 F 0.8083(18) 0.0329(18) 0.4756(13) 0.067(6) Uani 0.374(7) 1 d D U P C 2
F3_32 F 0.6494(14) 0.0355(14) 0.5228(7) 0.086(4) Uani 0.374(7) 1 d D U P C 2
C3_32 C 0.6122(15) 0.1576(12) 0.4406(8) 0.081(5) Uani 0.374(7) 1 d D U P C 2
F4_32 F 0.6035(19) 0.2079(12) 0.3900(9) 0.103(6) Uani 0.374(7) 1 d D U P C 2
F5_32 F 0.5242(12) 0.1589(11) 0.4736(7) 0.081(5) Uani 0.374(7) 1 d D U P C 2
F6_32 F 0.6636(14) 0.1749(14) 0.4700(10) 0.129(8) Uani 0.374(7) 1 d D U P C 2
C4_32 C 0.7564(13) 0.0844(11) 0.3765(6) 0.058(4) Uani 0.374(7) 1 d D U P C 2
F7_32 F 0.7157(10) 0.1101(8) 0.3324(4) 0.050(3) Uani 0.374(7) 1 d D U P C 2
F8_32 F 0.7998(10) 0.1334(8) 0.3808(6) 0.062(4) Uani 0.374(7) 1 d D U P C 2
F9_32 F 0.8322(14) 0.0154(12) 0.3671(7) 0.069(5) Uani 0.374(7) 1 d D U P C 2
O1_33 O 0.4658(17) 0.0108(16) 0.3844(10) 0.036(6) Uani 0.386(8) 1 d D U P C 2
C1_33 C 0.3969(14) 0.0771(11) 0.3599(6) 0.038(4) Uani 0.386(8) 1 d D U P C 2
C2_33 C 0.3552(14) 0.1442(10) 0.3938(7) 0.064(5) Uani 0.386(8) 1 d D U P C 2
F1_33 F 0.420(3) 0.188(2) 0.3782(13) 0.083(6) Uani 0.386(8) 1 d D U P C 2
F2_33 F 0.2642(10) 0.1996(7) 0.3840(6) 0.063(4) Uani 0.386(8) 1 d D U P C 2
F3_33 F 0.3498(11) 0.1173(8) 0.4471(5) 0.048(3) Uani 0.386(8) 1 d D U P C 2
C3_33 C 0.3018(13) 0.0548(11) 0.3613(8) 0.068(5) Uani 0.386(8) 1 d D U P C 2
F4_33 F 0.3336(18) -0.0165(11) 0.3474(8) 0.070(5) Uani 0.386(8) 1 d D U P C 2
F5_33 F 0.2468(14) 0.0535(15) 0.4133(8) 0.100(6) Uani 0.386(8) 1 d D U P C 2
F6_33 F 0.246(2) 0.109(2) 0.3246(11) 0.065(7) Uani 0.386(8) 1 d D U P C 2
C4_33 C 0.4428(12) 0.1094(10) 0.3003(6) 0.059(4) Uani 0.386(8) 1 d D U P C 2
F7_33 F 0.4413(16) 0.0598(12) 0.2699(8) 0.077(5) Uani 0.386(8) 1 d D U P C 2
F8_33 F 0.3879(11) 0.1877(8) 0.2825(5) 0.076(5) Uani 0.386(8) 1 d D U P C 2
F9_33 F 0.5382(9) 0.1054(8) 0.2977(5) 0.052(3) Uani 0.386(8) 1 d D U P C 2
C1_34 C 0.850(3) 0.485(3) 0.554(2) 0.054(9) Uani 0.242(15) 1 d D U P E 2
C2_34 C 0.752(3) 0.482(2) 0.5681(19) 0.067(11) Uani 0.242(15) 1 d D U P E 2
C3_34 C 0.735(4) 0.412(3) 0.599(3) 0.052(8) Uani 0.242(15) 1 d D U P E 2
H3_34 H 0.667799 0.409858 0.609795 0.063 Uiso 0.242(15) 1 calc R U P E 2
C4_34 C 0.819(4) 0.345(3) 0.615(3) 0.054(10) Uani 0.242(15) 1 d D U P E 2
H4_34 H 0.808712 0.296081 0.634917 0.065 Uiso 0.242(15) 1 calc R U P E 2
C5_34 C 0.915(4) 0.350(3) 0.601(3) 0.055(3) Uani 0.242(15) 1 d D U P E 2
H5_34 H 0.971879 0.304046 0.612308 0.066 Uiso 0.242(15) 1 calc R U P E 2
C6_34 C 0.930(3) 0.420(3) 0.570(3) 0.055(9) Uani 0.242(15) 1 d D U P E 2
H6_34 H 0.997468 0.422804 0.560482 0.066 Uiso 0.242(15) 1 calc R U P E 2
F1_34 F 0.860(5) 0.554(3) 0.523(2) 0.085(10) Uani 0.242(15) 1 d D U P E 2
F2_34 F 0.678(3) 0.548(2) 0.5494(15) 0.125(12) Uani 0.242(15) 1 d D U P E 2
O1_35 O 0.5638(8) -0.0885(6) 0.4644(4) 0.028(2) Uani 0.516(5) 1 d D U P C 2
C1_35 C 0.5486(10) -0.1578(8) 0.4953(6) 0.033(3) Uani 0.516(5) 1 d D U P C 2
C2_35 C 0.6520(11) -0.2283(8) 0.4898(5) 0.045(3) Uani 0.516(5) 1 d D U P C 2
F1_35 F 0.6720(8) -0.2567(5) 0.4436(4) 0.061(3) Uani 0.516(5) 1 d D U P C 2
F2_35 F 0.6556(10) -0.2929(6) 0.5314(4) 0.059(3) Uani 0.516(5) 1 d D U P C 2
F3_35 F 0.7325(7) -0.2071(6) 0.4881(4) 0.057(2) Uani 0.516(5) 1 d D U P C 2
C3_35 C 0.5161(13) -0.1480(8) 0.5562(6) 0.047(3) Uani 0.516(5) 1 d D U P C 2
F4_35 F 0.4460(8) -0.0760(5) 0.5608(4) 0.0598(18) Uani 0.516(5) 1 d D U P C 2
F5_35 F 0.5960(14) -0.1552(15) 0.5769(7) 0.056(4) Uani 0.516(5) 1 d D U P C 2
F6_35 F 0.4750(9) -0.2034(7) 0.5867(4) 0.057(3) Uani 0.516(5) 1 d D U P C 2
C4_35 C 0.4528(13) -0.1596(11) 0.4807(8) 0.054(4) Uani 0.516(5) 1 d D U P C 2
F7_35 F 0.3751(9) -0.0874(9) 0.4838(6) 0.077(4) Uani 0.516(5) 1 d D U P C 2
F8_35 F 0.4131(10) -0.2160(9) 0.5123(5) 0.072(3) Uani 0.516(5) 1 d D U P C 2
F9_35 F 0.469(3) -0.167(2) 0.4290(7) 0.064(4) Uani 0.516(5) 1 d D U P C 2
O1_36 O 0.736(3) 1.188(3) 0.060(2) 0.020(9) Uani 0.177(8) 1 d D U P A 2
C1_36 C 0.820(2) 1.1289(16) 0.0406(10) 0.029(5) Uani 0.177(8) 1 d D U P A 2
C2_36 C 0.826(2) 1.0466(15) 0.0804(11) 0.039(6) Uani 0.177(8) 1 d D U P A 2
F1_36 F 0.810(5) 1.054(4) 0.1323(13) 0.049(6) Uani 0.177(8) 1 d D U P A 2
F2_36 F 0.916(2) 0.988(2) 0.070(2) 0.048(7) Uani 0.177(8) 1 d D U P A 2
F3_36 F 0.753(2) 1.0214(17) 0.0760(14) 0.058(6) Uani 0.177(8) 1 d D U P A 2
C3_36 C 0.813(2) 1.1263(17) -0.0175(10) 0.037(5) Uani 0.177(8) 1 d D U P A 2
F4_36 F 0.829(2) 1.1901(17) -0.0536(11) 0.054(6) Uani 0.177(8) 1 d D U P A 2
F5_36 F 0.718(3) 1.131(4) -0.019(2) 0.048(7) Uani 0.177(8) 1 d D U P A 2
F6_36 F 0.879(3) 1.059(2) -0.0349(18) 0.0433(18) Uani 0.177(8) 1 d D U P A 2
C4_36 C 0.9180(19) 1.1474(16) 0.0370(10) 0.036(5) Uani 0.177(8) 1 d D U P A 2
F7_36 F 0.906(5) 1.225(2) 0.014(2) 0.049(7) Uani 0.177(8) 1 d D U P A 2
F8_36 F 0.999(2) 1.101(2) 0.0080(12) 0.040(6) Uani 0.177(8) 1 d D U P A 2
F9_36 F 0.936(3) 1.135(2) 0.0872(11) 0.054(6) Uani 0.177(8) 1 d D U P A 2
O1_37 O 0.601(4) 1.316(3) 0.1098(17) 0.027(8) Uani 0.250(8) 1 d D U P A 2
C1_37 C 0.6249(16) 1.3271(12) 0.1538(11) 0.026(5) Uani 0.250(8) 1 d D U P A 2
C2_37 C 0.6062(18) 1.2614(13) 0.2044(9) 0.043(5) Uani 0.250(8) 1 d D U P A 2
F1_37 F 0.5064(16) 1.2792(16) 0.2256(8) 0.066(6) Uani 0.250(8) 1 d D U P A 2
F2_37 F 0.650(4) 1.257(4) 0.2453(16) 0.050(6) Uani 0.250(8) 1 d D U P A 2
F3_37 F 0.642(3) 1.1892(17) 0.1907(19) 0.052(6) Uani 0.250(8) 1 d D U P A 2
C3_37 C 0.7399(16) 1.3185(13) 0.1403(10) 0.038(5) Uani 0.250(8) 1 d D U P A 2
F4_37 F 0.764(3) 1.353(2) 0.0881(12) 0.053(6) Uani 0.250(8) 1 d D U P A 2
F5_37 F 0.8009(14) 1.2413(11) 0.1467(9) 0.057(5) Uani 0.250(8) 1 d D U P A 2
F6_37 F 0.764(4) 1.354(3) 0.171(2) 0.040(5) Uani 0.250(8) 1 d D U P A 2
C4_37 C 0.5563(17) 1.4131(12) 0.1642(9) 0.037(5) Uani 0.250(8) 1 d D U P A 2
F7_37 F 0.590(2) 1.4701(11) 0.1283(8) 0.062(6) Uani 0.250(8) 1 d D U P A 2
F8_37 F 0.556(5) 1.423(3) 0.2138(13) 0.045(6) Uani 0.250(8) 1 d D U P A 2
F9_37 F 0.460(2) 1.430(2) 0.160(2) 0.053(6) Uani 0.250(8) 1 d D U P A 2
O1_38 O 0.152(3) 0.3897(17) 0.7270(14) 0.021(7) Uani 0.166(8) 1 d D U P B 2
C1_38 C 0.095(2) 0.4637(17) 0.7025(11) 0.040(6) Uani 0.166(8) 1 d D U P B 2
C2_38 C 0.082(2) 0.5318(16) 0.7310(12) 0.055(7) Uani 0.166(8) 1 d D U P B 2
F1_38 F 0.064(3) 0.508(3) 0.7858(12) 0.062(7) Uani 0.166(8) 1 d D U P B 2
F2_38 F 0.000(3) 0.5985(19) 0.7191(17) 0.085(9) Uani 0.166(8) 1 d D U P B 2
F3_38 F 0.166(3) 0.551(3) 0.718(2) 0.077(7) Uani 0.166(8) 1 d D U P B 2
C3_38 C 0.148(3) 0.482(2) 0.6421(11) 0.058(7) Uani 0.166(8) 1 d D U P B 2
F4_38 F 0.137(3) 0.438(2) 0.6129(13) 0.067(7) Uani 0.166(8) 1 d D U P B 2
F5_38 F 0.248(3) 0.466(5) 0.639(3) 0.063(8) Uani 0.166(8) 1 d D U P B 2
F6_38 F 0.109(7) 0.560(2) 0.619(2) 0.074(9) Uani 0.166(8) 1 d D U P B 2
C4_38 C -0.013(2) 0.4630(18) 0.7039(12) 0.052(7) Uani 0.166(8) 1 d D U P B 2
F7_38 F -0.004(4) 0.394(2) 0.691(2) 0.062(7) Uani 0.166(8) 1 d D U P B 2
F8_38 F -0.062(3) 0.523(2) 0.6675(14) 0.058(7) Uani 0.166(8) 1 d D U P B 2
F9_38 F -0.070(3) 0.467(3) 0.7534(13) 0.055(7) Uani 0.166(8) 1 d D U P B 2
Mg1_40 Mg -0.39705(16) 0.65265(13) 0.73574(8) 0.0269(4) Uani 1 1 d . . . . .
N1_40 N -0.5139(4) 0.6397(4) 0.8071(2) 0.0347(13) Uani 1 1 d . . . . .
C1_40 C -0.5745(5) 0.6283(4) 0.8438(3) 0.0326(15) Uani 1 1 d . . . . .
N2_40 N -0.3166(4) 0.5248(4) 0.7490(2) 0.0330(13) Uani 1 1 d . . . . .
C2_40 C -0.6544(6) 0.6160(5) 0.8905(3) 0.050(2) Uani 1 1 d . . . . .
H2A_40 H -0.719951 0.634732 0.877925 0.076 Uiso 1 1 calc R U . . .
H2B_40 H -0.661051 0.647010 0.917531 0.076 Uiso 1 1 calc R U . . .
H2C_40 H -0.635940 0.558171 0.907221 0.076 Uiso 1 1 calc R U . . .
N3_40 N -0.3077(4) 0.6624(3) 0.7868(2) 0.0340(13) Uani 1 1 d . . . . .
C3_40 C -0.2593(5) 0.6636(4) 0.8142(3) 0.0340(15) Uani 1 1 d . . . . .
N4_40 N -0.4709(4) 0.7828(3) 0.7190(2) 0.0317(12) Uani 1 1 d . . . . .
C4_40 C -0.1954(7) 0.6624(5) 0.8509(3) 0.050(2) Uani 1 1 d . . . . .
H4A_40 H -0.125387 0.624775 0.841922 0.075 Uiso 1 1 calc R U . . .
H4B_40 H -0.224785 0.644600 0.889068 0.075 Uiso 1 1 calc R U . . .
H4C_40 H -0.193799 0.717099 0.846097 0.075 Uiso 1 1 calc R U . . .
N5_40 N -0.2822(4) 0.6646(3) 0.6635(2) 0.0331(13) Uani 1 1 d . . . . .
C5_40 C -0.2721(5) 0.4563(4) 0.7567(3) 0.0309(14) Uani 1 1 d . . . . .
N6_40 N -0.4920(4) 0.6447(3) 0.6870(2) 0.0341(13) Uani 1 1 d . . . . .
C7_40 C -0.5072(5) 0.8512(4) 0.7064(3) 0.0318(15) Uani 1 1 d . . . . .
C8_40 C -0.5539(6) 0.9387(4) 0.6897(3) 0.0430(18) Uani 1 1 d . . . . .
H8A_40 H -0.528797 0.955221 0.650632 0.064 Uiso 1 1 calc R U . . .
H8B_40 H -0.535452 0.966108 0.711037 0.064 Uiso 1 1 calc R U . . .
H8C_40 H -0.628723 0.953705 0.696320 0.064 Uiso 1 1 calc R U . . .
C9_40 C -0.2168(5) 0.6721(4) 0.6269(3) 0.0319(15) Uani 1 1 d . . . . .
C10_40 C -0.1354(6) 0.6826(5) 0.5823(3) 0.0467(19) Uani 1 1 d . . . . .
H10A_40 H -0.154290 0.739664 0.563554 0.056 Uiso 1 1 calc R U . . .
H10B_40 H -0.124302 0.648423 0.556333 0.056 Uiso 1 1 calc R U . . .
H10C_40 H -0.072181 0.666806 0.596450 0.056 Uiso 1 1 calc R U . . .
C11_40 C -0.5455(5) 0.6463(4) 0.6610(3) 0.0328(15) Uani 1 1 d . . . . .
C12_40 C -0.6158(7) 0.6499(5) 0.6285(3) 0.051(2) Uani 1 1 d . . . . .
H12A_40 H -0.647360 0.706279 0.610568 0.076 Uiso 1 1 calc R U . . .
H12B_40 H -0.669435 0.629375 0.652451 0.076 Uiso 1 1 calc R U . . .
H12C_40 H -0.578008 0.616441 0.600655 0.076 Uiso 1 1 calc R U . . .
C6_40 C -0.2162(6) 0.3695(4) 0.7655(3) 0.0402(17) Uani 1 1 d . . . . .
H6A_40 H -0.259312 0.341211 0.792631 0.060 Uiso 1 1 calc R U . . .
H6B_40 H -0.153314 0.357921 0.778826 0.060 Uiso 1 1 calc R U . . .
H6C_40 H -0.198275 0.350846 0.730821 0.060 Uiso 1 1 calc R U . . .
Mg1_41 Mg 0.94771(16) 0.31199(13) 0.40635(8) 0.0287(5) Uani 1 1 d . . . . .
C1_41 C 1.1186(5) 0.3356(4) 0.2939(3) 0.0315(14) Uani 1 1 d . . . . .
N2_41 N 0.8335(4) 0.3351(3) 0.3593(2) 0.0323(12) Uani 1 1 d . . . . .
C2_41 C 1.1956(6) 0.3453(5) 0.2457(3) 0.0450(18) Uani 1 1 d . . . . .
H2A_41 H 1.201912 0.310317 0.221305 0.067 Uiso 1 1 calc R U . . .
H2B_41 H 1.261854 0.329970 0.256694 0.067 Uiso 1 1 calc R U . . .
H2C_41 H 1.175147 0.402077 0.226402 0.067 Uiso 1 1 calc R U . . .
N3_41 N 0.8398(4) 0.2877(4) 0.4805(2) 0.0364(13) Uani 1 1 d . . . . .
C3_41 C 0.7736(5) 0.3492(4) 0.3347(2) 0.0294(14) Uani 1 1 d . . . . .
N4_41 N 1.0594(4) 0.2911(3) 0.4540(2) 0.0328(12) Uani 1 1 d . . . . .
C4_41 C 0.6967(6) 0.3678(5) 0.3012(3) 0.0436(18) Uani 1 1 d . . . . .
H4A_41 H 0.730934 0.363539 0.263281 0.065 Uiso 1 1 calc R U . . .
H4B_41 H 0.647990 0.423134 0.302183 0.065 Uiso 1 1 calc R U . . .
H4C_41 H 0.659760 0.329205 0.315717 0.065 Uiso 1 1 calc R U . . .
N5_41 N 0.8923(4) 0.4402(4) 0.4050(2) 0.0349(13) Uani 1 1 d . . . . .
C5_41 C 0.7833(5) 0.2679(5) 0.5152(3) 0.0365(16) Uani 1 1 d . . . . .
N6_41 N 0.9997(4) 0.1867(4) 0.4019(2) 0.0353(13) Uani 1 1 d . . . . .
C7_41 C 1.1216(6) 0.2814(4) 0.4774(3) 0.0363(16) Uani 1 1 d . . . . .
C8_41 C 1.2019(7) 0.2693(5) 0.5055(3) 0.051(2) Uani 1 1 d . . . . .
H8A_41 H 1.263429 0.224842 0.493857 0.076 Uiso 1 1 calc R U . . .
H8B_41 H 1.178892 0.255652 0.545142 0.076 Uiso 1 1 calc R U . . .
H8C_41 H 1.218148 0.319251 0.496619 0.076 Uiso 1 1 calc R U . . .
C9_41 C 0.8630(6) 0.5089(5) 0.3954(3) 0.0383(16) Uani 1 1 d . . . . .
C10_41 C 0.8279(7) 0.5969(5) 0.3823(4) 0.055(2) Uani 1 1 d . . . . .
H10A_41 H 0.813828 0.615893 0.344830 0.083 Uiso 1 1 calc R U . . .
H10B_41 H 0.881165 0.615607 0.385145 0.083 Uiso 1 1 calc R U . . .
H10C_41 H 0.764953 0.618785 0.408005 0.083 Uiso 1 1 calc R U . . .
C11_41 C 1.0242(5) 0.1196(5) 0.4019(3) 0.0346(15) Uani 1 1 d . . . . .
C12_41 C 1.0554(7) 0.0341(5) 0.4026(4) 0.054(2) Uani 1 1 d . . . . .
H12A_41 H 1.129683 0.012601 0.389596 0.065 Uiso 1 1 calc R U . . .
H12B_41 H 1.019388 0.026105 0.378510 0.065 Uiso 1 1 calc R U . . .
H12C_41 H 1.038297 0.005565 0.440043 0.065 Uiso 1 1 calc R U . . .
C6_41 C 0.7072(6) 0.2436(6) 0.5597(3) 0.053(2) Uani 1 1 d . . . . .
H6A_41 H 0.647367 0.291784 0.566996 0.080 Uiso 1 1 calc R U . . .
H6B_41 H 0.737394 0.216652 0.592798 0.080 Uiso 1 1 calc R U . . .
H6C_41 H 0.685680 0.206015 0.549017 0.080 Uiso 1 1 calc R U . . .
N1_41 N 1.0575(4) 0.3284(3) 0.3322(2) 0.0315(12) Uani 1 1 d . . . . .
Mg1_42 Mg 1.31359(16) 0.95332(13) 0.05420(8) 0.0255(4) Uani 1 1 d . . . . .
C1_42 C 1.1647(5) 1.1429(5) 0.0597(3) 0.0327(15) Uani 1 1 d . . . . .
N2_42 N 1.4221(4) 0.9979(3) -0.0089(2) 0.0304(12) Uani 1 1 d . . . . .
C2_42 C 1.0998(6) 1.2272(5) 0.0614(4) 0.050(2) Uani 1 1 d . . . . .
H2A_42 H 1.088464 1.256645 0.024346 0.075 Uiso 1 1 calc R U . . .
H2B_42 H 1.133596 1.252595 0.075726 0.075 Uiso 1 1 calc R U . . .
H2C_42 H 1.033584 1.228857 0.085320 0.075 Uiso 1 1 calc R U . . .
N3_42 N 1.4070(4) 0.8277(3) 0.0531(2) 0.0299(12) Uani 1 1 d . . . . .
C3_42 C 1.4839(5) 1.0209(4) -0.0371(3) 0.0312(14) Uani 1 1 d . . . . .
N4_42 N 1.1989(4) 0.9170(3) 0.1177(2) 0.0285(12) Uani 1 1 d . . . . .
C4_42 C 1.5639(6) 1.0508(5) -0.0731(3) 0.0429(18) Uani 1 1 d . . . . .
H4A_42 H 1.624279 1.004776 -0.083660 0.064 Uiso 1 1 calc R U . . .
H4B_42 H 1.583012 1.080599 -0.053914 0.064 Uiso 1 1 calc R U . . .
H4C_42 H 1.538262 1.087057 -0.106043 0.064 Uiso 1 1 calc R U . . .
N5_42 N 1.2319(4) 0.9506(3) -0.0039(2) 0.0290(12) Uani 1 1 d . . . . .
C5_42 C 1.4497(5) 0.7587(4) 0.0597(3) 0.0304(14) Uani 1 1 d . . . . .
N6_42 N 1.3940(4) 0.9500(3) 0.1145(2) 0.0281(12) Uani 1 1 d . . . . .
C6_42 C 1.5010(7) 0.6718(5) 0.0681(3) 0.0476(19) Uani 1 1 d . . . . .
H6A_42 H 1.456100 0.645116 0.095158 0.057 Uiso 1 1 calc R U . . .
H6B_42 H 1.564824 0.657512 0.081357 0.057 Uiso 1 1 calc R U . . .
H6C_42 H 1.517032 0.653888 0.033294 0.057 Uiso 1 1 calc R U . . .
C7_42 C 1.1296(5) 0.9046(4) 0.1472(3) 0.0281(14) Uani 1 1 d . . . . .
C8_42 C 1.0406(5) 0.8901(5) 0.1842(3) 0.0421(17) Uani 1 1 d . . . . .
H8A_42 H 1.000240 0.936853 0.201898 0.063 Uiso 1 1 calc R U . . .
H8B_42 H 1.063063 0.841306 0.212201 0.063 Uiso 1 1 calc R U . . .
H8C_42 H 0.998349 0.882246 0.163593 0.063 Uiso 1 1 calc R U . . .
C9_42 C 1.1799(5) 0.9490(4) -0.0287(3) 0.0314(14) Uani 1 1 d . . . . .
C10_42 C 1.1127(6) 0.9482(5) -0.0619(3) 0.0440(18) Uani 1 1 d . . . . .
H10A_42 H 1.098830 0.998036 -0.089959 0.066 Uiso 1 1 calc R U . . .
H10B_42 H 1.047901 0.945070 -0.038362 0.066 Uiso 1 1 calc R U . . .
H10C_42 H 1.146437 0.900962 -0.079598 0.066 Uiso 1 1 calc R U . . .
C11_42 C 1.4401(5) 0.9461(4) 0.1448(3) 0.0301(14) Uani 1 1 d . . . . .
C12_42 C 1.4984(6) 0.9411(4) 0.1849(3) 0.0395(17) Uani 1 1 d . . . . .
H12A_42 H 1.568793 0.903543 0.176877 0.059 Uiso 1 1 calc R U . . .
H12B_42 H 1.465619 0.921331 0.221823 0.059 Uiso 1 1 calc R U . . .
H12C_42 H 1.499679 0.995069 0.182948 0.059 Uiso 1 1 calc R U . . .
N1_42 N 1.2160(4) 1.0771(3) 0.0585(2) 0.0299(12) Uani 1 1 d . . . . .
O1_43 O 0.6853(8) -0.0620(6) 0.3423(4) 0.027(2) Uani 0.530(6) 1 d D U P C 2
C1_43 C 0.7330(12) -0.1123(8) 0.3055(5) 0.025(3) Uani 0.530(6) 1 d D U P C 2
C2_43 C 0.7494(9) -0.0595(7) 0.2472(5) 0.033(2) Uani 0.530(6) 1 d D U P C 2
F1_43 F 0.7854(6) -0.0039(5) 0.2484(3) 0.0447(14) Uani 0.530(6) 1 d D U P C 2
F2_43 F 0.8159(6) -0.1052(6) 0.2119(3) 0.0402(19) Uani 0.530(6) 1 d D U P C 2
F3_43 F 0.6613(7) -0.0213(6) 0.2293(4) 0.039(2) Uani 0.530(6) 1 d D U P C 2
C3_43 C 0.6656(14) -0.1615(9) 0.3055(6) 0.030(3) Uani 0.530(6) 1 d D U P C 2
F4_43 F 0.6704(8) -0.2219(6) 0.3492(4) 0.041(2) Uani 0.530(6) 1 d D U P C 2
F5_43 F 0.5672(13) -0.1144(16) 0.3082(13) 0.033(3) Uani 0.530(6) 1 d D U P C 2
F6_43 F 0.6933(10) -0.1938(7) 0.2610(4) 0.042(2) Uani 0.530(6) 1 d D U P C 2
C4_43 C 0.8425(13) -0.1666(10) 0.3146(7) 0.036(4) Uani 0.530(6) 1 d D U P C 2
F7_43 F 0.8511(13) -0.2226(9) 0.3598(5) 0.040(3) Uani 0.530(6) 1 d D U P C 2
F8_43 F 0.8929(10) -0.2064(8) 0.2725(4) 0.056(3) Uani 0.530(6) 1 d D U P C 2
F9_43 F 0.896(2) -0.1215(19) 0.3150(15) 0.045(5) Uani 0.530(6) 1 d D U P C 2
C1_44 C 0.133(4) 0.117(4) 0.224(3) 0.059(11) Uani 0.091(11) 1 d D U P F 2
C2_44 C 0.032(4) 0.167(3) 0.231(3) 0.067(12) Uani 0.091(11) 1 d D U P F 2
C3_44 C -0.043(4) 0.133(4) 0.254(4) 0.068(13) Uani 0.091(11) 1 d D U P F 2
H3_44 H -0.113148 0.167767 0.258399 0.081 Uiso 0.091(11) 1 calc R U P F 2
C4_44 C -0.019(5) 0.051(4) 0.270(5) 0.052(12) Uani 0.091(11) 1 d D U P F 2
H4_44 H -0.071483 0.028561 0.286235 0.062 Uiso 0.091(11) 1 calc R U P F 2
C5_44 C 0.082(6) 0.001(4) 0.262(4) 0.055(11) Uani 0.091(11) 1 d D U P F 2
H5_44 H 0.099045 -0.056531 0.272237 0.066 Uiso 0.091(11) 1 calc R U P F 2
C6_44 C 0.158(4) 0.034(3) 0.241(3) 0.041(10) Uani 0.091(11) 1 d D U P F 2
H6_44 H 0.228022 -0.000174 0.237171 0.049 Uiso 0.091(11) 1 calc R U P F 2
F1_44 F 0.206(5) 0.149(5) 0.201(4) 0.12(3) Uani 0.091(11) 1 d D U P F 2
F2_44 F 0.007(6) 0.246(3) 0.215(4) 0.19(5) Uani 0.091(11) 1 d D U P F 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al01 0.0182(9) 0.0183(9) 0.0223(8) -0.0025(7) -0.0046(7) -0.0063(8)
Al02 0.0201(9) 0.0234(10) 0.0227(9) -0.0013(7) -0.0056(7) -0.0073(8)
Al03 0.0192(9) 0.0184(9) 0.0215(8) -0.0006(7) -0.0052(7) -0.0074(8)
Al04 0.0214(9) 0.0202(9) 0.0239(9) -0.0028(7) -0.0069(7) -0.0073(8)
Al05 0.0198(9) 0.0196(9) 0.0196(8) -0.0014(7) -0.0067(6) -0.0080(8)
Al06 0.0220(9) 0.0190(9) 0.0238(9) -0.0025(7) -0.0037(7) -0.0074(8)
O1_1 0.030(2) 0.023(2) 0.024(2) 0.0030(16) -0.0105(17) -0.012(2)
C1_1 0.032(3) 0.019(3) 0.031(3) 0.005(2) -0.012(2) -0.013(3)
C2_1 0.038(4) 0.043(4) 0.041(4) 0.010(3) -0.015(3) -0.023(4)
F1_1 0.040(3) 0.072(3) 0.038(2) -0.001(2) -0.0007(18) -0.019(2)
F2_1 0.067(3) 0.055(3) 0.066(3) 0.032(2) -0.030(2) -0.042(3)
F3_1 0.050(3) 0.066(3) 0.062(3) 0.019(2) -0.029(2) -0.041(3)
C3_1 0.059(5) 0.023(3) 0.053(4) -0.002(3) -0.021(3) -0.003(4)
F4_1 0.061(3) 0.047(3) 0.055(3) -0.010(2) -0.001(2) 0.012(3)
F5_1 0.104(4) 0.036(3) 0.078(3) -0.015(2) -0.047(3) -0.016(3)
F6_1 0.085(4) 0.025(2) 0.076(3) 0.001(2) -0.040(3) 0.002(3)
C4_1 0.039(4) 0.035(4) 0.038(4) 0.008(3) -0.020(3) -0.016(3)
F7_1 0.034(2) 0.064(3) 0.058(3) 0.020(2) -0.0228(19) -0.025(2)
F8_1 0.056(3) 0.062(3) 0.035(2) 0.0173(19) -0.0244(19) -0.032(2)
F9_1 0.072(3) 0.044(2) 0.049(3) -0.0026(19) -0.033(2) -0.025(2)
O1_2 0.022(4) 0.026(4) 0.025(4) -0.002(3) -0.005(3) -0.001(4)
C1_2 0.024(4) 0.025(4) 0.026(4) -0.002(3) -0.005(3) -0.009(3)
C2_2 0.022(4) 0.035(5) 0.040(4) -0.006(3) 0.000(3) -0.011(4)
F1_2 0.042(4) 0.050(3) 0.069(4) -0.018(3) 0.006(3) -0.029(3)
F2_2 0.024(3) 0.038(3) 0.052(4) -0.008(3) 0.007(3) -0.007(2)
F3_2 0.041(4) 0.047(3) 0.030(3) 0.003(2) 0.009(2) -0.011(3)
C3_2 0.031(5) 0.041(5) 0.044(5) -0.022(4) 0.000(3) -0.010(4)
F4_2 0.049(3) 0.046(4) 0.084(5) -0.036(3) 0.022(3) -0.031(3)
F5_2 0.037(3) 0.067(6) 0.059(4) -0.031(4) -0.021(3) -0.001(3)
F6_2 0.031(3) 0.048(3) 0.053(4) -0.028(3) 0.003(2) -0.010(3)
C4_2 0.042(5) 0.038(5) 0.029(4) -0.001(3) -0.005(3) -0.002(4)
F7_2 0.065(4) 0.042(4) 0.041(4) 0.014(3) -0.002(3) -0.001(4)
F8_2 0.051(4) 0.031(3) 0.054(4) 0.002(3) -0.007(4) 0.007(3)
F9_2 0.051(4) 0.061(5) 0.062(4) -0.019(3) -0.036(3) 0.011(4)
O1_4 0.032(6) 0.033(6) 0.024(4) -0.009(4) -0.004(4) -0.012(5)
C1_4 0.031(5) 0.034(5) 0.026(5) -0.005(4) -0.004(4) -0.012(4)
C2_4 0.035(5) 0.065(7) 0.039(6) -0.032(4) -0.007(4) -0.005(5)
F1_4 0.042(4) 0.125(7) 0.053(4) -0.053(5) 0.007(3) -0.032(5)
F2_4 0.049(4) 0.063(8) 0.050(5) -0.033(5) -0.016(4) -0.004(5)
F3_4 0.060(6) 0.065(6) 0.079(7) -0.046(5) -0.042(6) 0.020(5)
C3_4 0.053(6) 0.050(6) 0.028(5) -0.004(4) -0.007(4) -0.036(5)
F4_4 0.045(6) 0.095(8) 0.033(4) -0.022(4) 0.003(3) -0.040(6)
F5_4 0.103(6) 0.054(4) 0.048(4) 0.007(3) -0.032(4) -0.049(5)
F6_4 0.050(4) 0.058(5) 0.036(4) -0.012(4) -0.012(3) -0.028(4)
C4_4 0.055(6) 0.039(5) 0.024(4) -0.001(4) -0.016(4) -0.026(5)
F7_4 0.055(4) 0.051(4) 0.045(4) -0.016(3) -0.030(3) 0.004(3)
F8_4 0.081(6) 0.060(6) 0.025(4) -0.003(3) -0.019(4) -0.030(5)
F9_4 0.093(8) 0.060(5) 0.044(5) 0.001(3) -0.017(6) -0.054(5)
O1_5 0.032(2) 0.031(2) 0.023(2) 0.0000(17) -0.0040(17) -0.016(2)
C1_5 0.031(3) 0.026(3) 0.030(3) -0.003(2) -0.003(2) -0.011(3)
C2_5 0.029(3) 0.025(3) 0.035(3) -0.004(3) -0.006(3) -0.005(3)
F1_5 0.030(2) 0.040(2) 0.062(3) -0.009(2) -0.0106(19) -0.005(2)
F2_5 0.056(3) 0.031(2) 0.042(2) 0.0074(17) -0.0102(19) -0.016(2)
F3_5 0.048(2) 0.035(2) 0.040(2) -0.0091(17) -0.0034(17) -0.022(2)
C3_5 0.030(4) 0.030(4) 0.044(4) 0.002(3) -0.002(3) -0.016(3)
F4_5 0.034(2) 0.033(2) 0.071(3) -0.007(2) 0.011(2) -0.007(2)
F5_5 0.036(2) 0.052(3) 0.047(2) 0.0053(19) -0.0157(18) -0.023(2)
F6_5 0.038(2) 0.037(2) 0.057(3) 0.0027(19) 0.0005(19) -0.020(2)
C4_5 0.067(5) 0.041(4) 0.027(3) 0.000(3) -0.009(3) -0.029(4)
F7_5 0.095(4) 0.045(3) 0.033(2) -0.0123(19) 0.002(2) -0.035(3)
F8_5 0.078(3) 0.058(3) 0.029(2) -0.0016(19) 0.007(2) -0.035(3)
F9_5 0.079(3) 0.059(3) 0.036(2) -0.001(2) -0.027(2) -0.030(3)
O1_6 0.025(2) 0.026(2) 0.035(2) -0.0025(18) -0.0117(17) -0.013(2)
C1_6 0.027(3) 0.034(3) 0.042(3) -0.007(3) -0.009(3) -0.017(3)
C2_6 0.042(4) 0.040(4) 0.055(4) -0.003(3) -0.017(3) -0.025(4)
F1_6 0.060(3) 0.039(2) 0.072(3) -0.009(2) -0.020(2) -0.029(2)
F2_6 0.041(3) 0.063(3) 0.097(4) -0.005(3) -0.026(2) -0.035(3)
F3_6 0.044(3) 0.056(3) 0.054(3) -0.001(2) -0.006(2) -0.032(2)
C3_6 0.034(4) 0.035(4) 0.065(4) -0.006(3) -0.022(3) -0.010(3)
F4_6 0.038(2) 0.030(2) 0.071(3) -0.007(2) -0.021(2) -0.004(2)
F5_6 0.032(2) 0.056(3) 0.072(3) -0.026(2) 0.000(2) -0.008(2)
F6_6 0.042(3) 0.063(3) 0.095(4) -0.003(3) -0.042(3) -0.010(3)
C4_6 0.053(5) 0.046(4) 0.043(4) -0.009(3) -0.023(3) -0.019(4)
F7_6 0.083(4) 0.059(3) 0.040(2) 0.003(2) -0.027(2) -0.036(3)
F8_6 0.079(4) 0.075(3) 0.067(3) -0.015(3) -0.036(3) -0.040(3)
F9_6 0.059(3) 0.061(3) 0.051(3) -0.025(2) -0.008(2) -0.021(3)
O1_7 0.023(2) 0.035(3) 0.030(2) 0.0091(19) -0.0010(18) -0.005(2)
C1_7 0.031(3) 0.035(4) 0.023(3) 0.005(2) -0.004(2) -0.016(3)
C2_7 0.042(4) 0.046(4) 0.032(3) 0.011(3) -0.012(3) -0.020(4)
F1_7 0.075(3) 0.072(3) 0.046(3) 0.000(2) -0.029(2) -0.038(3)
F2_7 0.065(3) 0.060(3) 0.042(2) 0.021(2) -0.017(2) -0.039(3)
F3_7 0.041(3) 0.051(3) 0.052(3) 0.016(2) -0.016(2) -0.003(2)
C3_7 0.063(5) 0.042(4) 0.040(4) 0.003(3) -0.017(3) -0.028(4)
F4_7 0.077(3) 0.057(3) 0.040(2) -0.001(2) -0.026(2) -0.035(3)
F5_7 0.098(4) 0.036(3) 0.065(3) -0.010(2) -0.027(3) -0.017(3)
F6_7 0.077(3) 0.077(3) 0.055(3) 0.016(2) -0.022(2) -0.059(3)
C4_7 0.041(4) 0.047(4) 0.032(3) -0.012(3) 0.002(3) -0.010(4)
F7_7 0.026(2) 0.062(3) 0.053(3) -0.002(2) 0.0005(18) -0.009(2)
F8_7 0.060(3) 0.077(4) 0.039(2) -0.006(2) 0.010(2) -0.016(3)
F9_7 0.078(4) 0.042(3) 0.066(3) -0.024(2) -0.014(3) -0.018(3)
O1_8 0.106(5) 0.032(3) 0.035(3) -0.011(2) 0.001(3) -0.007(3)
C1_8 0.056(4) 0.029(3) 0.023(3) -0.009(2) 0.004(3) -0.012(3)
C2_8 0.047(4) 0.041(4) 0.029(3) -0.013(3) -0.001(3) -0.023(3)
F1_8 0.045(2) 0.054(3) 0.034(2) -0.0003(18) -0.0052(18) -0.023(2)
F2_8 0.044(2) 0.059(3) 0.036(2) -0.013(2) 0.0091(18) -0.020(2)
F3_8 0.100(4) 0.056(3) 0.051(3) 0.006(2) -0.028(3) -0.055(3)
C3_8 0.071(5) 0.045(4) 0.043(4) -0.006(3) -0.021(4) -0.026(4)
F4_8 0.103(4) 0.059(3) 0.042(3) 0.007(2) -0.026(3) -0.031(3)
F5_8 0.097(4) 0.086(4) 0.080(4) 0.014(3) -0.050(3) -0.059(4)
F6_8 0.043(3) 0.045(3) 0.066(3) -0.015(2) -0.007(2) -0.004(2)
C4_8 0.034(4) 0.037(4) 0.057(5) 0.008(3) 0.005(3) -0.011(4)
F7_8 0.052(3) 0.039(3) 0.072(3) 0.010(2) 0.004(2) -0.017(2)
F8_8 0.072(3) 0.059(3) 0.066(3) -0.017(2) -0.012(2) -0.039(3)
F9_8 0.040(3) 0.065(3) 0.086(4) 0.008(3) 0.000(2) -0.020(3)
O1_9 0.073(4) 0.058(4) 0.083(4) 0.032(3) -0.055(3) -0.052(3)
C1_9 0.034(4) 0.036(4) 0.049(4) 0.000(3) -0.021(3) -0.021(3)
C2_9 0.052(5) 0.050(5) 0.061(5) 0.006(4) -0.019(4) -0.014(4)
F1_9 0.067(4) 0.068(4) 0.074(4) -0.002(3) -0.008(3) 0.008(3)
F2_9 0.067(4) 0.096(4) 0.127(5) 0.024(4) -0.040(3) -0.062(4)
F3_9 0.066(3) 0.056(3) 0.064(3) 0.013(2) -0.020(2) -0.018(3)
C3_9 0.075(7) 0.067(6) 0.075(6) -0.029(5) -0.013(5) -0.007(5)
F4_9 0.071(4) 0.128(6) 0.083(4) -0.020(4) 0.013(3) 0.020(4)
F5_9 0.093(4) 0.040(3) 0.104(4) -0.016(3) -0.036(4) 0.000(3)
F6_9 0.196(8) 0.081(5) 0.112(5) -0.054(4) -0.069(5) -0.016(5)
C4_9 0.045(4) 0.051(4) 0.052(4) -0.001(3) -0.025(3) -0.022(4)
F7_9 0.060(3) 0.100(4) 0.047(3) 0.015(3) -0.019(2) -0.034(3)
F8_9 0.048(3) 0.072(3) 0.073(3) -0.006(3) -0.038(2) -0.022(3)
F9_9 0.097(4) 0.038(3) 0.072(3) 0.009(2) -0.052(3) -0.024(3)
O1_10 0.056(3) 0.033(3) 0.027(2) -0.0039(19) 0.008(2) -0.024(3)
C1_10 0.034(4) 0.028(3) 0.025(3) 0.001(2) 0.001(2) -0.005(3)
C2_10 0.035(4) 0.041(4) 0.030(3) -0.006(3) 0.000(3) -0.011(3)
F1_10 0.053(3) 0.073(3) 0.055(3) -0.026(2) -0.005(2) -0.028(3)
F2_10 0.045(3) 0.058(3) 0.034(2) -0.0139(19) 0.0055(18) -0.014(2)
F3_10 0.071(3) 0.026(2) 0.046(2) -0.0053(18) -0.012(2) -0.006(2)
C3_10 0.047(4) 0.044(5) 0.063(5) -0.021(4) 0.011(4) -0.019(4)
F4_10 0.085(4) 0.078(4) 0.097(4) -0.054(3) 0.026(3) -0.055(3)
F5_10 0.043(3) 0.077(4) 0.081(4) -0.030(3) -0.018(2) -0.013(3)
F6_10 0.071(3) 0.043(3) 0.077(3) -0.009(2) 0.033(3) -0.031(3)
C4_10 0.056(5) 0.054(5) 0.049(4) -0.001(4) -0.009(4) 0.007(5)
F7_10 0.095(4) 0.032(3) 0.072(4) 0.001(2) 0.007(3) 0.016(3)
F8_10 0.102(5) 0.076(4) 0.037(3) 0.005(2) -0.022(3) 0.030(4)
F9_10 0.041(3) 0.109(5) 0.096(4) -0.031(4) -0.023(3) 0.009(3)
O1_11 0.024(3) 0.025(3) 0.032(4) -0.001(3) -0.005(3) -0.001(3)
C1_11 0.029(4) 0.027(4) 0.045(5) -0.004(3) -0.014(3) -0.006(4)
C2_11 0.032(5) 0.038(5) 0.060(5) -0.011(4) -0.018(4) -0.002(4)
F1_11 0.052(5) 0.046(4) 0.089(5) -0.012(4) -0.027(3) -0.021(4)
F2_11 0.038(4) 0.058(5) 0.079(4) -0.018(3) -0.037(3) 0.005(3)
F3_11 0.058(4) 0.059(5) 0.053(4) -0.020(4) -0.022(3) 0.003(3)
C3_11 0.044(5) 0.032(5) 0.059(6) 0.015(4) -0.023(4) -0.011(4)
F4_11 0.069(4) 0.047(4) 0.105(7) -0.006(4) -0.024(4) -0.037(3)
F5_11 0.043(3) 0.063(5) 0.054(5) 0.017(4) -0.008(3) -0.021(3)
F6_11 0.075(5) 0.059(4) 0.069(5) 0.035(4) -0.030(5) -0.022(4)
C4_11 0.033(5) 0.038(5) 0.054(5) -0.007(4) -0.020(4) -0.002(4)
F7_11 0.056(6) 0.059(5) 0.068(4) -0.030(3) -0.018(3) 0.003(4)
F8_11 0.054(4) 0.032(3) 0.084(4) -0.013(3) -0.028(4) 0.013(3)
F9_11 0.026(3) 0.056(5) 0.067(5) -0.008(3) -0.003(3) -0.002(3)
O1_13 0.034(3) 0.023(2) 0.031(2) 0.0024(18) -0.0133(19) -0.007(2)
C1_13 0.027(3) 0.021(3) 0.036(3) 0.002(2) -0.015(3) -0.002(3)
C2_13 0.041(4) 0.040(4) 0.038(4) -0.001(3) -0.016(3) -0.004(4)
F1_13 0.077(3) 0.044(3) 0.048(3) -0.009(2) -0.034(2) -0.005(3)
F2_13 0.077(4) 0.055(3) 0.042(3) 0.015(2) -0.033(2) -0.011(3)
F3_13 0.043(3) 0.072(3) 0.042(2) 0.001(2) -0.0031(19) -0.016(3)
C3_13 0.057(5) 0.031(4) 0.056(4) -0.003(3) -0.022(4) -0.007(4)
F4_13 0.095(4) 0.042(3) 0.074(3) -0.026(2) -0.021(3) 0.004(3)
F5_13 0.087(4) 0.034(3) 0.089(4) 0.015(2) -0.044(3) -0.029(3)
F6_13 0.067(4) 0.033(3) 0.097(4) -0.007(3) -0.039(3) 0.011(3)
C4_13 0.037(4) 0.041(4) 0.064(5) 0.008(4) -0.022(3) -0.012(4)
F7_13 0.036(3) 0.081(4) 0.081(4) -0.007(3) 0.004(2) -0.009(3)
F8_13 0.045(3) 0.070(3) 0.102(4) 0.020(3) -0.046(3) -0.022(3)
F9_13 0.051(3) 0.046(3) 0.081(3) 0.011(2) -0.029(2) -0.028(2)
O1_14 0.036(3) 0.032(3) 0.044(3) 0.000(2) -0.019(2) -0.020(2)
C1_14 0.041(4) 0.041(4) 0.052(4) 0.001(3) -0.021(3) -0.026(3)
C2_14 0.065(5) 0.045(4) 0.066(5) 0.000(4) -0.029(4) -0.035(4)
F1_14 0.074(3) 0.040(3) 0.079(3) 0.013(2) -0.032(3) -0.031(3)
F2_14 0.083(4) 0.057(3) 0.114(4) -0.017(3) -0.033(3) -0.045(3)
F3_14 0.062(3) 0.048(3) 0.088(4) -0.022(3) -0.012(3) -0.023(3)
C3_14 0.055(5) 0.074(5) 0.053(4) 0.006(4) -0.032(4) -0.044(5)
F4_14 0.058(3) 0.073(3) 0.061(3) 0.017(2) -0.039(2) -0.030(3)
F5_14 0.085(4) 0.095(4) 0.054(3) -0.014(3) -0.024(3) -0.047(3)
F6_14 0.086(4) 0.114(5) 0.075(3) 0.012(3) -0.047(3) -0.070(4)
C4_14 0.047(4) 0.060(5) 0.054(4) 0.012(4) -0.024(3) -0.037(4)
F7_14 0.039(3) 0.065(3) 0.075(3) -0.002(3) -0.014(2) -0.020(3)
F8_14 0.062(3) 0.079(4) 0.077(3) 0.008(3) -0.017(3) -0.057(3)
F9_14 0.054(3) 0.075(3) 0.042(2) 0.003(2) -0.013(2) -0.039(3)
O1_15 0.024(5) 0.023(6) 0.017(5) -0.003(4) 0.002(4) -0.010(5)
C1_15 0.026(7) 0.035(7) 0.020(6) 0.000(5) -0.002(6) -0.009(6)
C2_15 0.028(7) 0.044(9) 0.029(8) -0.003(6) -0.001(6) -0.010(6)
F1_15 0.020(7) 0.049(9) 0.043(8) -0.004(6) -0.007(6) -0.008(7)
F2_15 0.040(6) 0.040(7) 0.049(7) -0.014(5) -0.012(6) 0.003(5)
F3_15 0.045(8) 0.052(9) 0.029(6) 0.007(5) -0.014(6) -0.015(7)
C3_15 0.035(8) 0.031(8) 0.038(8) -0.012(6) -0.010(7) 0.002(7)
F4_15 0.036(7) 0.031(9) 0.045(7) -0.009(6) -0.011(6) -0.006(5)
F5_15 0.045(7) 0.031(5) 0.051(6) -0.010(4) -0.019(5) -0.009(5)
F6_15 0.051(6) 0.052(8) 0.037(6) -0.016(5) -0.017(5) -0.008(6)
C4_15 0.030(5) 0.044(5) 0.022(5) 0.003(3) -0.007(4) -0.013(4)
F7_15 0.033(5) 0.031(5) 0.031(6) 0.001(4) -0.005(4) -0.002(4)
F8_15 0.037(5) 0.053(6) 0.027(5) 0.006(4) 0.003(4) 0.000(5)
F9_15 0.054(4) 0.042(3) 0.042(4) 0.006(3) -0.008(3) -0.029(3)
O1_16 0.044(3) 0.029(3) 0.046(3) -0.009(2) 0.016(2) -0.005(2)
C1_16 0.037(4) 0.036(4) 0.035(3) -0.013(3) -0.004(3) 0.001(3)
C2_16 0.048(5) 0.050(5) 0.078(5) -0.035(4) -0.014(4) -0.004(4)
F1_16 0.043(3) 0.060(3) 0.088(4) -0.020(3) -0.021(3) -0.008(3)
F2_16 0.075(4) 0.076(4) 0.118(5) -0.072(4) -0.023(3) -0.006(3)
F3_16 0.093(4) 0.037(3) 0.080(3) -0.002(2) -0.020(3) -0.020(3)
C3_16 0.053(5) 0.042(5) 0.100(6) -0.026(5) -0.022(4) -0.005(4)
F4_16 0.041(3) 0.069(4) 0.129(5) -0.040(3) -0.023(3) -0.006(3)
F5_16 0.086(4) 0.073(4) 0.078(4) -0.001(3) -0.047(3) -0.026(3)
F6_16 0.049(3) 0.040(3) 0.165(6) -0.021(3) -0.044(4) 0.003(3)
C4_16 0.050(6) 0.122(8) 0.059(5) -0.037(6) -0.001(4) -0.010(6)
F7_16 0.071(4) 0.144(6) 0.051(3) 0.008(4) 0.018(3) -0.035(4)
F8_16 0.079(4) 0.158(7) 0.102(5) -0.090(5) 0.031(4) -0.020(5)
F9_16 0.093(5) 0.189(8) 0.057(4) -0.025(4) -0.033(3) -0.040(5)
O1_17 0.021(6) 0.024(4) 0.033(8) -0.010(4) -0.011(5) 0.002(4)
C1_17 0.014(6) 0.039(6) 0.029(5) -0.006(5) -0.004(4) 0.000(5)
C2_17 0.026(5) 0.044(6) 0.028(5) -0.014(4) -0.015(4) 0.004(5)
F1_17 0.044(7) 0.123(10) 0.036(4) -0.011(6) -0.019(4) -0.001(7)
F2_17 0.034(5) 0.068(7) 0.056(8) -0.013(6) -0.023(5) 0.004(5)
F3_17 0.065(8) 0.051(5) 0.091(9) -0.013(6) -0.057(7) -0.004(4)
C3_17 0.018(6) 0.116(10) 0.037(6) -0.034(7) 0.000(4) -0.012(6)
F4_17 0.038(5) 0.112(8) 0.047(4) -0.032(6) 0.002(3) -0.013(6)
F5_17 0.045(8) 0.143(11) 0.057(6) 0.027(6) -0.015(5) -0.053(8)
F6_17 0.033(5) 0.162(11) 0.094(8) -0.087(8) -0.009(5) 0.010(6)
C4_17 0.051(7) 0.031(6) 0.074(8) 0.011(6) -0.041(6) -0.001(6)
F7_17 0.083(8) 0.046(7) 0.140(8) -0.033(6) -0.069(6) 0.007(6)
F8_17 0.104(8) 0.034(5) 0.146(11) 0.019(6) -0.090(8) -0.004(5)
F9_17 0.063(6) 0.069(7) 0.088(6) 0.042(5) -0.035(5) -0.037(6)
O1_19 0.019(7) 0.026(8) 0.025(6) -0.001(5) -0.002(5) -0.017(6)
C1_19 0.029(7) 0.036(7) 0.026(7) -0.002(6) -0.002(5) -0.014(5)
C2_19 0.046(8) 0.055(7) 0.046(7) 0.005(6) 0.004(5) -0.039(7)
F1_19 0.073(7) 0.052(5) 0.081(6) -0.009(5) 0.003(5) -0.043(5)
F2_19 0.067(7) 0.091(8) 0.058(6) 0.002(6) 0.023(6) -0.050(6)
F3_19 0.051(8) 0.083(9) 0.066(5) 0.006(7) -0.016(5) -0.045(8)
C3_19 0.050(8) 0.049(7) 0.033(6) -0.011(6) 0.004(6) -0.014(6)
F4_19 0.075(9) 0.048(6) 0.057(6) -0.033(5) 0.029(6) -0.029(7)
F5_19 0.048(5) 0.059(6) 0.059(5) -0.004(4) 0.005(4) 0.003(5)
F6_19 0.079(8) 0.066(8) 0.032(5) -0.022(5) 0.016(5) -0.015(7)
C4_19 0.045(8) 0.053(8) 0.030(6) -0.007(5) -0.006(5) -0.008(6)
F7_19 0.060(6) 0.098(8) 0.045(5) -0.016(5) -0.019(4) -0.031(6)
F8_19 0.087(8) 0.075(8) 0.033(6) 0.018(6) -0.001(6) -0.019(6)
F9_19 0.044(5) 0.051(6) 0.056(5) -0.009(4) -0.012(4) 0.009(4)
O1_20 0.025(2) 0.024(2) 0.029(2) -0.0048(18) -0.0011(18) -0.001(2)
C1_20 0.038(4) 0.027(3) 0.034(3) -0.013(3) -0.006(3) 0.000(3)
C2_20 0.064(6) 0.056(5) 0.041(4) -0.017(4) -0.003(4) 0.007(4)
F1_20 0.084(4) 0.086(4) 0.050(3) -0.030(3) -0.036(3) 0.013(3)
F2_20 0.099(5) 0.079(4) 0.049(3) -0.038(3) -0.003(3) 0.028(4)
F3_20 0.070(4) 0.070(3) 0.039(3) 0.000(2) 0.019(2) 0.001(3)
C3_20 0.040(4) 0.039(4) 0.054(4) -0.011(3) -0.012(3) 0.001(4)
F4_20 0.055(3) 0.042(2) 0.046(2) -0.0064(19) -0.027(2) -0.003(2)
F5_20 0.034(3) 0.057(3) 0.091(4) -0.023(3) 0.000(2) -0.005(2)
F6_20 0.045(3) 0.033(2) 0.072(3) -0.015(2) -0.018(2) 0.010(2)
C4_20 0.045(4) 0.040(4) 0.070(5) -0.029(4) -0.022(4) -0.001(4)
F7_20 0.072(3) 0.032(2) 0.064(3) -0.003(2) -0.006(2) -0.021(2)
F8_20 0.071(4) 0.047(3) 0.113(4) -0.048(3) -0.042(3) 0.003(3)
F9_20 0.041(3) 0.039(3) 0.104(4) -0.031(3) -0.028(3) -0.001(2)
O1_21 0.018(6) 0.026(6) 0.025(5) 0.005(4) -0.005(4) -0.005(5)
C1_21 0.031(7) 0.033(7) 0.024(7) 0.004(5) 0.002(5) -0.018(6)
C2_21 0.059(8) 0.033(7) 0.037(7) 0.010(6) -0.007(7) -0.020(7)
F1_21 0.102(9) 0.045(6) 0.042(5) -0.003(4) 0.001(5) -0.041(6)
F2_21 0.069(7) 0.043(5) 0.031(5) 0.016(4) -0.008(5) -0.016(6)
F3_21 0.047(5) 0.051(6) 0.058(5) 0.018(5) -0.013(4) -0.012(5)
C3_21 0.060(8) 0.050(8) 0.034(8) -0.003(7) -0.006(6) -0.025(7)
F4_21 0.080(5) 0.046(4) 0.040(4) -0.010(3) 0.005(3) -0.017(3)
F5_21 0.089(8) 0.080(9) 0.039(11) -0.007(9) -0.026(8) -0.037(7)
F6_21 0.081(6) 0.073(7) 0.032(5) 0.000(6) 0.006(4) -0.035(7)
C4_21 0.062(8) 0.053(8) 0.027(8) -0.003(6) -0.002(6) -0.042(7)
F7_21 0.036(5) 0.089(9) 0.063(7) -0.012(7) -0.003(5) -0.044(6)
F8_21 0.086(8) 0.057(6) 0.044(6) 0.003(4) -0.016(5) -0.054(6)
F9_21 0.097(9) 0.071(8) 0.027(6) 0.003(6) -0.021(6) -0.040(7)
O1_22 0.031(7) 0.029(6) 0.033(7) -0.006(5) -0.011(5) -0.011(5)
C1_22 0.043(6) 0.045(6) 0.039(6) -0.010(5) -0.010(5) -0.026(5)
C2_22 0.039(6) 0.066(7) 0.057(7) -0.007(6) -0.022(5) -0.023(6)
F1_22 0.041(5) 0.150(8) 0.052(7) -0.035(6) -0.007(5) -0.007(5)
F2_22 0.047(6) 0.069(9) 0.057(5) -0.004(5) -0.028(5) -0.026(7)
F3_22 0.042(6) 0.050(4) 0.097(8) -0.022(5) -0.034(5) 0.002(4)
C3_22 0.065(7) 0.088(9) 0.048(6) -0.015(6) -0.018(5) -0.040(7)
F4_22 0.050(5) 0.112(8) 0.067(6) -0.049(6) 0.012(4) -0.016(5)
F5_22 0.127(7) 0.093(7) 0.039(4) 0.009(4) -0.028(4) -0.074(6)
F6_22 0.098(7) 0.074(6) 0.069(6) -0.034(5) -0.033(5) -0.028(5)
C4_22 0.071(9) 0.062(8) 0.082(8) 0.015(7) -0.034(7) -0.037(7)
F7_22 0.094(7) 0.047(5) 0.135(10) -0.017(8) -0.041(7) -0.015(5)
F8_22 0.129(9) 0.086(7) 0.101(8) 0.020(6) -0.053(7) -0.081(7)
F9_22 0.100(8) 0.101(8) 0.062(5) 0.024(5) -0.035(5) -0.064(7)
O1_23 0.051(4) 0.105(6) 0.055(4) 0.012(4) -0.026(3) 0.022(4)
C1_23 0.030(4) 0.034(4) 0.031(3) -0.003(3) -0.011(3) 0.000(3)
C2_23 0.109(7) 0.059(5) 0.035(4) -0.005(4) -0.003(4) -0.035(6)
F1_23 0.253(10) 0.068(4) 0.053(4) -0.034(3) 0.033(5) -0.063(5)
F2_23 0.151(6) 0.099(4) 0.039(3) 0.015(3) -0.044(3) -0.069(4)
F3_23 0.092(4) 0.116(5) 0.054(3) -0.028(3) 0.027(3) -0.024(4)
C3_23 0.050(5) 0.048(4) 0.049(4) -0.005(3) 0.004(3) -0.026(4)
F4_23 0.133(5) 0.094(4) 0.064(3) -0.047(3) 0.037(3) -0.076(4)
F5_23 0.097(4) 0.085(4) 0.050(3) -0.017(3) 0.011(3) -0.064(3)
F6_23 0.057(4) 0.053(3) 0.139(6) 0.020(4) -0.026(4) 0.017(3)
C4_23 0.082(6) 0.061(5) 0.046(4) -0.008(4) -0.009(4) -0.042(5)
F7_23 0.068(3) 0.075(4) 0.067(3) -0.023(3) 0.021(3) -0.042(3)
F8_23 0.123(6) 0.194(8) 0.092(5) 0.000(5) -0.039(4) -0.119(6)
F9_23 0.171(7) 0.057(3) 0.066(4) -0.013(3) 0.012(4) -0.066(4)
C1_24 0.079(7) 0.045(6) 0.034(7) -0.013(5) -0.011(5) -0.028(5)
C2_24 0.060(6) 0.063(7) 0.049(7) -0.021(5) -0.015(5) -0.024(6)
C3_24 0.064(9) 0.046(5) 0.049(5) -0.006(4) -0.021(8) -0.009(6)
C4_24 0.082(10) 0.054(8) 0.036(8) -0.005(6) -0.007(8) -0.029(8)
C5_24 0.048(8) 0.088(11) 0.055(8) -0.008(8) -0.002(7) -0.024(8)
C6_24 0.074(7) 0.069(9) 0.041(7) -0.007(6) -0.023(6) -0.016(7)
F1_24 0.127(6) 0.057(5) 0.051(7) -0.005(4) -0.012(6) -0.049(5)
F2_24 0.062(5) 0.133(8) 0.070(5) -0.032(5) -0.006(4) -0.039(5)
O1_25 0.030(2) 0.024(2) 0.027(2) -0.0064(17) -0.0065(17) -0.009(2)
C1_25 0.027(3) 0.026(3) 0.029(3) -0.007(2) -0.006(2) -0.010(3)
C2_25 0.040(4) 0.031(4) 0.027(3) -0.007(3) -0.005(3) -0.010(3)
F1_25 0.043(2) 0.031(2) 0.037(2) 0.0026(16) -0.0170(17) -0.0079(19)
F2_25 0.055(3) 0.041(2) 0.028(2) -0.0062(17) 0.0031(18) -0.014(2)
F3_25 0.049(3) 0.031(2) 0.041(2) -0.0004(17) -0.0066(18) -0.023(2)
C3_25 0.027(3) 0.027(3) 0.032(3) -0.009(2) -0.009(2) -0.005(3)
F4_25 0.041(2) 0.024(2) 0.042(2) -0.0022(16) -0.0166(17) -0.0037(18)
F5_25 0.027(2) 0.039(2) 0.057(2) -0.0138(19) -0.0097(18) -0.0066(19)
F6_25 0.042(2) 0.034(2) 0.048(2) -0.0206(18) -0.0079(18) -0.004(2)
C4_25 0.033(4) 0.032(4) 0.035(3) -0.007(3) -0.011(3) -0.011(3)
F7_25 0.055(3) 0.038(2) 0.048(2) -0.0035(18) -0.0170(19) -0.029(2)
F8_25 0.047(2) 0.044(2) 0.038(2) -0.0123(17) -0.0159(17) -0.018(2)
F9_25 0.030(2) 0.046(2) 0.055(2) -0.015(2) -0.0134(18) -0.011(2)
C1_26 0.029(4) 0.063(6) 0.046(5) -0.021(4) -0.002(3) -0.010(4)
C2_26 0.051(6) 0.065(6) 0.065(6) -0.002(5) -0.008(5) -0.027(5)
C3_26 0.043(6) 0.072(7) 0.110(9) 0.016(6) -0.022(6) -0.009(5)
C4_26 0.050(6) 0.105(9) 0.092(8) -0.010(7) -0.021(6) -0.036(6)
C5_26 0.074(8) 0.081(7) 0.054(6) -0.023(5) 0.003(6) -0.042(6)
C6_26 0.076(7) 0.052(6) 0.054(6) -0.014(5) -0.005(6) -0.015(5)
F1_26 0.033(3) 0.184(9) 0.082(5) -0.059(5) 0.003(3) -0.021(4)
F2_26 0.152(9) 0.108(7) 0.110(6) -0.006(5) 0.020(6) -0.095(7)
C1_27 0.100(8) 0.073(7) 0.068(7) -0.029(5) 0.021(5) -0.029(6)
C2_27 0.110(9) 0.088(8) 0.064(7) -0.048(6) -0.017(6) 0.019(7)
C3_27 0.145(12) 0.160(13) 0.115(12) -0.096(9) 0.011(9) -0.022(10)
C4_27 0.142(11) 0.152(13) 0.115(12) -0.085(9) 0.057(9) -0.071(12)
C5_27 0.148(11) 0.104(10) 0.089(9) -0.058(7) 0.031(8) -0.049(9)
C6_27 0.125(9) 0.053(6) 0.059(6) -0.019(5) 0.013(6) -0.008(6)
F1_27 0.203(9) 0.128(7) 0.124(7) -0.062(5) 0.052(6) -0.105(7)
F2_27 0.356(17) 0.100(6) 0.089(6) -0.040(5) -0.062(8) 0.087(8)
O1_28 0.022(9) 0.021(7) 0.031(10) -0.002(6) -0.011(7) -0.006(7)
C1_28 0.032(7) 0.019(7) 0.033(7) -0.007(6) -0.008(5) -0.005(6)
C2_28 0.019(6) 0.026(6) 0.049(7) -0.010(6) -0.014(5) 0.007(5)
F1_28 0.046(6) 0.043(7) 0.036(4) -0.011(4) -0.020(4) 0.004(5)
F2_28 0.028(5) 0.033(5) 0.060(7) -0.010(5) -0.016(5) 0.008(4)
F3_28 0.036(8) 0.037(7) 0.087(10) -0.006(6) -0.028(7) -0.014(7)
C3_28 0.040(8) 0.021(6) 0.035(7) -0.001(5) -0.006(5) 0.003(6)
F4_28 0.059(10) 0.044(8) 0.029(7) -0.008(6) -0.010(5) -0.010(8)
F5_28 0.036(7) 0.049(9) 0.048(7) -0.002(6) 0.011(5) -0.008(5)
F6_28 0.044(8) 0.027(5) 0.054(8) -0.017(5) 0.004(5) 0.006(5)
C4_28 0.027(7) 0.016(6) 0.041(7) -0.002(5) -0.015(5) 0.000(5)
F7_28 0.047(5) 0.032(5) 0.048(6) -0.004(5) -0.018(5) -0.013(4)
F8_28 0.043(12) 0.022(6) 0.050(9) 0.006(5) -0.009(9) -0.007(5)
F9_28 0.033(6) 0.042(9) 0.045(7) -0.012(5) -0.001(5) -0.011(6)
O1_29 0.024(8) 0.022(7) 0.036(10) -0.002(6) -0.009(7) 0.001(6)
C1_29 0.026(6) 0.021(6) 0.035(6) 0.002(5) -0.014(5) -0.006(5)
C2_29 0.024(6) 0.031(6) 0.058(7) 0.007(5) -0.015(5) -0.008(5)
F1_29 0.030(5) 0.050(9) 0.056(6) 0.006(5) -0.003(4) -0.011(5)
F2_29 0.029(5) 0.043(5) 0.073(7) 0.016(5) -0.018(5) 0.007(4)
F3_29 0.039(7) 0.044(7) 0.081(8) -0.003(5) -0.033(6) -0.009(7)
C3_29 0.033(6) 0.025(6) 0.036(6) -0.004(5) -0.006(5) 0.000(5)
F4_29 0.034(5) 0.032(7) 0.042(7) -0.007(5) 0.004(5) -0.013(5)
F5_29 0.046(5) 0.043(6) 0.039(4) -0.006(4) -0.012(3) -0.010(4)
F6_29 0.046(11) 0.025(5) 0.045(6) 0.003(4) -0.003(7) -0.009(5)
C4_29 0.049(7) 0.028(6) 0.045(7) -0.010(5) -0.012(6) -0.011(5)
F7_29 0.058(5) 0.026(4) 0.059(6) -0.014(4) -0.014(4) -0.014(4)
F8_29 0.051(7) 0.033(4) 0.047(7) -0.009(4) 0.000(4) 0.002(4)
F9_29 0.057(9) 0.037(7) 0.037(6) -0.012(4) -0.011(4) -0.007(6)
O1_30 0.022(2) 0.029(2) 0.028(2) -0.0084(18) -0.0029(16) -0.012(2)
C1_30 0.021(3) 0.028(3) 0.032(3) -0.010(2) -0.004(2) -0.011(3)
C2_30 0.020(3) 0.045(4) 0.035(3) -0.012(3) -0.003(2) -0.009(3)
F1_30 0.036(2) 0.067(3) 0.031(2) -0.0162(19) -0.0002(16) -0.020(2)
F2_30 0.022(2) 0.065(3) 0.048(2) -0.012(2) -0.0014(17) -0.013(2)
F3_30 0.045(3) 0.036(2) 0.049(2) -0.0138(19) -0.0007(19) -0.009(2)
C3_30 0.027(4) 0.039(4) 0.042(4) -0.009(3) -0.009(3) -0.014(3)
F4_30 0.038(2) 0.052(3) 0.044(2) -0.0194(19) -0.0098(18) -0.014(2)
F5_30 0.034(2) 0.041(2) 0.039(2) -0.0061(17) -0.0154(17) -0.007(2)
F6_30 0.043(2) 0.066(3) 0.055(3) -0.006(2) -0.0165(19) -0.035(2)
C4_30 0.034(4) 0.037(4) 0.047(4) 0.000(3) -0.011(3) -0.020(3)
F7_30 0.050(3) 0.027(2) 0.063(3) -0.0070(19) -0.013(2) -0.013(2)
F8_30 0.044(3) 0.050(3) 0.057(3) 0.005(2) -0.007(2) -0.028(2)
F9_30 0.043(2) 0.042(2) 0.047(2) 0.0090(19) -0.0204(19) -0.017(2)
O1_18 0.119(6) 0.124(6) 0.059(4) -0.046(4) 0.025(4) -0.106(5)
C1_18 0.068(5) 0.048(4) 0.049(4) -0.011(3) -0.006(3) -0.040(4)
C2_18 0.082(6) 0.051(5) 0.054(5) -0.007(4) -0.017(4) -0.023(5)
F1_18 0.084(4) 0.075(4) 0.053(3) -0.009(3) -0.019(3) -0.036(3)
F2_18 0.073(4) 0.093(4) 0.081(4) -0.002(3) -0.033(3) -0.039(3)
F3_18 0.150(7) 0.048(3) 0.078(4) 0.005(3) -0.014(4) -0.016(4)
C3_18 0.077(6) 0.069(5) 0.045(4) -0.011(4) -0.002(4) -0.054(5)
F4_18 0.108(4) 0.144(5) 0.041(3) -0.027(3) 0.010(3) -0.096(4)
F5_18 0.086(4) 0.058(3) 0.099(4) -0.025(3) 0.025(3) -0.041(3)
F6_18 0.066(3) 0.060(3) 0.069(3) -0.004(2) -0.006(2) -0.047(3)
C4_18 0.058(5) 0.065(5) 0.051(5) -0.006(4) -0.014(4) -0.030(4)
F7_18 0.065(4) 0.121(5) 0.063(3) 0.012(3) -0.028(3) -0.027(4)
F8_18 0.087(4) 0.045(3) 0.083(4) -0.011(3) -0.018(3) -0.033(3)
F9_18 0.059(3) 0.095(4) 0.064(3) -0.013(3) -0.003(2) -0.023(3)
O1_31 0.042(13) 0.027(13) 0.022(8) -0.004(8) 0.001(8) -0.013(11)
C1_31 0.032(8) 0.030(8) 0.022(8) -0.002(7) -0.001(7) -0.015(7)
C2_31 0.058(10) 0.050(8) 0.039(9) -0.022(6) 0.005(7) -0.027(8)
F1_31 0.078(8) 0.122(13) 0.032(6) -0.026(6) 0.003(5) -0.068(9)
F2_31 0.072(8) 0.061(10) 0.040(7) -0.018(7) 0.018(7) -0.023(8)
F3_31 0.071(11) 0.038(7) 0.057(7) -0.020(5) 0.013(8) -0.021(8)
C3_31 0.047(9) 0.077(11) 0.045(9) -0.022(8) 0.011(7) -0.042(8)
F4_31 0.081(13) 0.096(12) 0.062(8) -0.028(9) 0.015(7) -0.073(10)
F5_31 0.025(6) 0.119(10) 0.063(8) -0.028(7) 0.006(5) -0.015(6)
F6_31 0.065(8) 0.098(9) 0.056(7) -0.014(7) 0.019(7) -0.064(7)
C4_31 0.069(9) 0.049(9) 0.027(8) -0.003(8) -0.006(8) 0.008(9)
F7_31 0.137(14) 0.026(6) 0.044(7) 0.004(5) 0.013(8) -0.015(7)
F8_31 0.089(9) 0.069(9) 0.023(6) 0.010(6) -0.013(6) -0.021(8)
F9_31 0.052(7) 0.083(11) 0.041(6) 0.002(7) -0.022(5) 0.024(7)
O1_32 0.037(11) 0.048(13) 0.038(13) -0.022(10) -0.004(9) -0.016(9)
C1_32 0.054(10) 0.056(9) 0.042(8) -0.018(7) -0.011(7) -0.031(7)
C2_32 0.068(12) 0.104(12) 0.074(11) 0.000(11) -0.033(8) -0.041(10)
F1_32 0.049(10) 0.082(8) 0.113(13) -0.001(8) -0.055(9) -0.013(8)
F2_32 0.064(10) 0.096(15) 0.062(8) -0.006(10) -0.036(8) -0.040(11)
F3_32 0.113(8) 0.118(11) 0.053(7) -0.008(8) -0.026(6) -0.066(9)
C3_32 0.081(10) 0.064(10) 0.121(12) -0.036(9) -0.025(8) -0.032(9)
F4_32 0.102(11) 0.041(7) 0.160(13) 0.011(11) -0.029(11) -0.035(8)
F5_32 0.089(10) 0.092(12) 0.089(11) -0.067(10) 0.002(8) -0.037(9)
F6_32 0.100(13) 0.17(2) 0.19(2) -0.135(17) -0.005(14) -0.068(14)
C4_32 0.070(11) 0.067(11) 0.060(9) -0.006(9) -0.015(7) -0.051(8)
F7_32 0.071(8) 0.051(7) 0.039(6) -0.007(5) -0.010(5) -0.037(7)
F8_32 0.063(8) 0.081(9) 0.071(9) -0.008(7) -0.009(7) -0.059(8)
F9_32 0.040(7) 0.110(8) 0.055(11) -0.018(9) 0.000(7) -0.027(6)
O1_33 0.017(8) 0.043(8) 0.039(13) -0.005(8) -0.003(8) -0.006(7)
C1_33 0.027(9) 0.037(9) 0.038(8) -0.003(7) -0.007(7) -0.002(7)
C2_33 0.067(11) 0.050(10) 0.063(8) -0.015(8) -0.015(9) -0.003(7)
F1_33 0.085(10) 0.035(8) 0.142(12) -0.012(9) -0.062(9) -0.012(8)
F2_33 0.063(8) 0.023(6) 0.065(9) -0.003(6) 0.007(6) 0.011(6)
F3_33 0.049(7) 0.044(7) 0.049(6) -0.023(6) -0.005(5) -0.005(7)
C3_33 0.050(11) 0.066(11) 0.084(11) 0.003(9) -0.039(8) -0.012(9)
F4_33 0.064(10) 0.059(8) 0.102(13) -0.003(8) -0.056(10) -0.018(6)
F5_33 0.024(9) 0.142(14) 0.072(8) 0.050(8) -0.015(7) -0.010(9)
F6_33 0.034(8) 0.080(10) 0.059(11) -0.002(8) -0.026(8) 0.009(8)
C4_33 0.035(8) 0.052(10) 0.053(9) 0.006(7) -0.006(8) 0.008(8)
F7_33 0.059(11) 0.106(12) 0.040(7) -0.027(8) -0.040(7) 0.026(9)
F8_33 0.070(9) 0.039(7) 0.047(8) 0.024(6) 0.011(7) 0.019(7)
F9_33 0.036(6) 0.034(7) 0.057(7) 0.018(6) 0.003(5) -0.006(6)
C1_34 0.094(13) 0.045(11) 0.036(17) -0.020(11) -0.012(13) -0.028(10)
C2_34 0.082(14) 0.059(14) 0.053(19) -0.011(14) -0.011(15) -0.016(12)
C3_34 0.056(15) 0.065(14) 0.040(16) -0.023(12) -0.005(15) -0.018(12)
C4_34 0.070(15) 0.054(16) 0.038(19) -0.008(15) -0.009(17) -0.023(13)
C5_34 0.064(9) 0.046(5) 0.049(5) -0.006(4) -0.021(8) -0.009(6)
C6_34 0.082(15) 0.059(12) 0.045(16) -0.019(11) -0.020(15) -0.033(11)
F1_34 0.133(12) 0.068(11) 0.058(16) -0.001(12) -0.014(13) -0.048(10)
F2_34 0.14(2) 0.093(18) 0.14(3) 0.000(17) -0.10(2) -0.011(16)
O1_35 0.021(5) 0.029(6) 0.022(5) 0.002(4) 0.001(4) -0.005(5)
C1_35 0.041(7) 0.030(7) 0.024(7) 0.003(5) -0.005(6) -0.013(5)
C2_35 0.058(7) 0.033(7) 0.039(6) 0.004(5) -0.019(6) -0.012(6)
F1_35 0.083(7) 0.033(5) 0.051(5) -0.018(4) -0.005(5) -0.001(5)
F2_35 0.085(8) 0.030(4) 0.049(6) 0.007(4) -0.018(6) -0.011(6)
F3_35 0.042(5) 0.051(6) 0.066(6) 0.007(5) -0.021(4) -0.010(5)
C3_35 0.074(8) 0.047(7) 0.027(7) 0.000(6) -0.008(6) -0.035(6)
F4_35 0.080(5) 0.046(4) 0.040(4) -0.010(3) 0.005(3) -0.017(3)
F5_35 0.087(7) 0.063(6) 0.034(10) 0.004(7) -0.021(7) -0.045(5)
F6_35 0.093(7) 0.059(6) 0.032(4) 0.001(5) -0.002(4) -0.050(6)
C4_35 0.068(10) 0.073(10) 0.033(8) 0.010(8) -0.015(8) -0.045(7)
F7_35 0.037(5) 0.103(9) 0.065(7) 0.020(7) 0.000(4) -0.027(6)
F8_35 0.065(8) 0.097(9) 0.054(6) 0.021(6) -0.008(5) -0.055(7)
F9_35 0.098(8) 0.078(7) 0.030(7) 0.016(6) -0.031(6) -0.051(6)
O1_36 0.021(13) 0.021(14) 0.027(17) -0.007(13) -0.013(12) -0.008(12)
C1_36 0.027(11) 0.026(11) 0.034(10) -0.007(8) -0.005(9) -0.007(9)
C2_36 0.047(13) 0.017(11) 0.049(12) -0.008(9) -0.007(11) -0.009(8)
F1_36 0.057(12) 0.038(11) 0.043(9) 0.005(9) -0.010(9) -0.013(10)
F2_36 0.049(11) 0.025(10) 0.058(11) -0.003(9) -0.009(11) -0.004(9)
F3_36 0.052(9) 0.047(10) 0.083(13) -0.027(11) 0.007(11) -0.028(8)
C3_36 0.030(11) 0.041(10) 0.039(10) -0.017(8) -0.005(9) -0.006(9)
F4_36 0.049(12) 0.057(9) 0.037(9) -0.004(8) 0.002(10) -0.007(9)
F5_36 0.033(9) 0.055(13) 0.060(12) -0.028(11) -0.014(9) -0.002(8)
F6_36 0.031(3) 0.048(3) 0.053(4) -0.028(3) 0.003(2) -0.010(3)
C4_36 0.031(11) 0.037(11) 0.043(12) -0.021(10) 0.000(9) -0.009(10)
F7_36 0.042(12) 0.043(9) 0.066(12) -0.019(10) 0.004(11) -0.023(9)
F8_36 0.022(9) 0.042(11) 0.049(12) -0.013(11) 0.000(10) -0.006(8)
F9_36 0.045(10) 0.063(14) 0.066(10) -0.030(9) -0.030(9) -0.003(12)
O1_37 0.031(15) 0.040(17) 0.028(12) -0.014(12) -0.019(12) -0.016(13)
C1_37 0.038(9) 0.035(9) 0.017(10) -0.008(8) -0.014(8) -0.017(8)
C2_37 0.063(12) 0.041(10) 0.031(10) 0.001(8) -0.012(9) -0.029(10)
F1_37 0.068(11) 0.083(15) 0.049(12) 0.002(11) 0.002(9) -0.044(11)
F2_37 0.075(11) 0.064(12) 0.023(9) 0.004(8) -0.012(8) -0.043(10)
F3_37 0.083(15) 0.046(8) 0.041(10) 0.000(7) -0.012(12) -0.041(9)
C3_37 0.042(10) 0.054(11) 0.036(10) -0.020(9) -0.012(9) -0.025(8)
F4_37 0.042(11) 0.092(15) 0.037(8) -0.013(9) -0.002(8) -0.038(11)
F5_37 0.042(10) 0.056(10) 0.085(14) -0.031(9) -0.028(10) -0.006(8)
F6_37 0.040(10) 0.063(10) 0.040(9) -0.016(9) -0.016(9) -0.032(8)
C4_37 0.051(10) 0.042(10) 0.027(10) -0.016(8) -0.017(9) -0.012(8)
F7_37 0.098(17) 0.031(10) 0.055(10) 0.009(8) -0.033(11) -0.020(11)
F8_37 0.053(10) 0.051(12) 0.040(8) -0.033(9) -0.012(8) -0.008(10)
F9_37 0.050(9) 0.056(11) 0.064(11) -0.041(9) -0.022(9) -0.001(8)
O1_38 0.017(12) 0.027(12) 0.016(14) -0.010(10) -0.005(11) 0.000(10)
C1_38 0.025(11) 0.034(12) 0.049(11) 0.003(9) -0.012(9) -0.002(9)
C2_38 0.049(14) 0.030(13) 0.079(12) -0.006(11) -0.018(13) -0.004(10)
F1_38 0.057(15) 0.051(14) 0.076(10) -0.026(9) -0.019(10) -0.005(12)
F2_38 0.070(12) 0.048(11) 0.094(12) -0.010(10) -0.014(13) 0.020(12)
F3_38 0.074(10) 0.052(13) 0.110(16) -0.009(13) -0.018(11) -0.030(9)
C3_38 0.052(13) 0.048(14) 0.049(13) 0.014(10) -0.007(11) -0.008(13)
F4_38 0.065(13) 0.063(12) 0.049(12) 0.002(11) -0.004(11) -0.011(11)
F5_38 0.051(10) 0.062(13) 0.053(13) 0.014(12) -0.002(9) -0.017(10)
F6_38 0.073(12) 0.057(10) 0.072(14) 0.027(10) -0.028(12) -0.020(11)
C4_38 0.025(12) 0.053(15) 0.072(14) -0.009(11) -0.017(10) -0.003(11)
F7_38 0.051(13) 0.053(11) 0.084(14) -0.008(11) -0.031(12) -0.012(10)
F8_38 0.029(11) 0.053(12) 0.087(12) -0.007(11) -0.025(10) -0.004(10)
F9_38 0.025(10) 0.063(13) 0.076(11) -0.014(10) -0.012(10) -0.011(10)
Mg1_40 0.0270(12) 0.0227(11) 0.0325(11) 0.0000(8) -0.0098(9) -0.0110(10)
N1_40 0.031(3) 0.038(3) 0.034(3) 0.001(2) -0.014(3) -0.010(3)
C1_40 0.023(3) 0.029(4) 0.036(4) 0.002(3) -0.012(3) 0.000(3)
N2_40 0.029(3) 0.034(4) 0.035(3) 0.000(2) -0.008(2) -0.013(3)
C2_40 0.035(4) 0.058(5) 0.039(4) 0.004(4) 0.000(3) -0.008(4)
N3_40 0.030(3) 0.028(3) 0.041(3) 0.001(2) -0.010(3) -0.008(3)
C3_40 0.036(4) 0.028(4) 0.036(4) 0.000(3) -0.015(3) -0.009(3)
N4_40 0.032(3) 0.027(3) 0.037(3) -0.004(2) -0.008(2) -0.010(3)
C4_40 0.054(5) 0.057(5) 0.049(5) -0.006(4) -0.022(4) -0.025(5)
N5_40 0.035(3) 0.029(3) 0.040(3) 0.000(2) -0.020(3) -0.012(3)
C5_40 0.030(4) 0.026(4) 0.034(3) -0.001(3) -0.008(3) -0.009(3)
N6_40 0.037(3) 0.030(3) 0.038(3) -0.001(2) -0.008(3) -0.017(3)
C7_40 0.029(4) 0.030(4) 0.040(4) -0.007(3) -0.011(3) -0.012(3)
C8_40 0.037(4) 0.021(4) 0.069(5) -0.004(3) -0.021(4) -0.004(3)
C9_40 0.030(4) 0.030(4) 0.035(4) -0.001(3) -0.011(3) -0.011(3)
C10_40 0.038(4) 0.063(5) 0.036(4) -0.006(4) 0.000(3) -0.021(4)
C11_40 0.037(4) 0.036(4) 0.028(3) -0.004(3) -0.005(3) -0.018(3)
C12_40 0.062(5) 0.064(5) 0.042(4) -0.003(4) -0.022(4) -0.035(5)
C6_40 0.047(5) 0.027(4) 0.044(4) -0.004(3) -0.011(3) -0.011(4)
Mg1_41 0.0288(12) 0.0263(11) 0.0313(11) -0.0036(9) -0.0092(9) -0.0086(10)
C1_41 0.025(4) 0.027(4) 0.034(4) -0.002(3) -0.008(3) -0.002(3)
N2_41 0.030(3) 0.033(3) 0.036(3) -0.003(2) -0.012(2) -0.012(3)
C2_41 0.034(4) 0.053(5) 0.037(4) 0.001(3) -0.004(3) -0.012(4)
N3_41 0.031(3) 0.039(3) 0.038(3) -0.007(3) -0.007(3) -0.011(3)
C3_41 0.030(4) 0.036(4) 0.023(3) -0.004(3) -0.004(3) -0.012(3)
N4_41 0.032(3) 0.028(3) 0.038(3) -0.008(2) -0.008(2) -0.009(3)
C4_41 0.038(4) 0.067(5) 0.033(4) -0.006(3) -0.014(3) -0.022(4)
N5_41 0.029(3) 0.032(4) 0.043(3) -0.006(3) -0.012(2) -0.007(3)
C5_41 0.026(4) 0.045(4) 0.037(4) -0.003(3) -0.012(3) -0.008(4)
N6_41 0.033(3) 0.034(4) 0.037(3) -0.003(3) -0.012(2) -0.010(3)
C7_41 0.043(4) 0.024(4) 0.042(4) 0.001(3) -0.018(3) -0.010(3)
C8_41 0.054(5) 0.044(5) 0.059(5) 0.004(4) -0.036(4) -0.014(4)
C9_41 0.036(4) 0.035(4) 0.043(4) -0.009(3) -0.014(3) -0.006(4)
C10_41 0.062(6) 0.033(4) 0.068(6) -0.011(4) -0.021(4) -0.008(4)
C11_41 0.036(4) 0.035(4) 0.035(4) -0.006(3) -0.011(3) -0.012(4)
C12_41 0.067(6) 0.028(4) 0.068(6) -0.013(4) -0.015(4) -0.012(4)
C6_41 0.037(4) 0.076(6) 0.050(5) -0.009(4) 0.002(3) -0.032(5)
N1_41 0.032(3) 0.028(3) 0.036(3) -0.006(2) -0.014(3) -0.007(3)
Mg1_42 0.0248(11) 0.0256(11) 0.0271(10) -0.0032(8) -0.0067(8) -0.0098(10)
C1_42 0.029(4) 0.040(4) 0.036(4) -0.007(3) -0.012(3) -0.015(4)
N2_42 0.025(3) 0.027(3) 0.035(3) -0.001(2) -0.010(2) -0.005(3)
C2_42 0.044(5) 0.035(4) 0.072(6) -0.021(4) -0.011(4) -0.007(4)
N3_42 0.026(3) 0.029(3) 0.033(3) -0.003(2) -0.008(2) -0.009(3)
C3_42 0.029(4) 0.023(3) 0.037(4) -0.006(3) -0.006(3) -0.005(3)
N4_42 0.030(3) 0.026(3) 0.032(3) -0.004(2) -0.007(2) -0.012(3)
C4_42 0.035(4) 0.041(4) 0.051(4) -0.012(3) 0.005(3) -0.018(4)
N5_42 0.031(3) 0.028(3) 0.027(3) -0.003(2) -0.008(2) -0.009(3)
C5_42 0.030(4) 0.030(4) 0.032(3) -0.009(3) -0.004(3) -0.012(3)
N6_42 0.026(3) 0.023(3) 0.033(3) -0.005(2) -0.006(2) -0.005(3)
C6_42 0.052(5) 0.033(4) 0.052(5) -0.004(3) -0.010(4) -0.012(4)
C7_42 0.026(3) 0.030(4) 0.030(3) -0.006(3) -0.009(3) -0.009(3)
C8_42 0.032(4) 0.049(5) 0.046(4) -0.012(3) 0.003(3) -0.020(4)
C9_42 0.033(4) 0.030(4) 0.032(3) -0.004(3) -0.010(3) -0.011(3)
C10_42 0.049(5) 0.048(5) 0.045(4) -0.004(3) -0.027(3) -0.019(4)
C11_42 0.039(4) 0.025(3) 0.030(3) -0.005(3) -0.009(3) -0.013(3)
C12_42 0.050(5) 0.036(4) 0.042(4) -0.001(3) -0.023(3) -0.019(4)
N1_42 0.028(3) 0.025(3) 0.036(3) -0.005(2) -0.009(2) -0.007(3)
O1_43 0.031(5) 0.035(6) 0.021(5) -0.012(4) 0.002(4) -0.016(5)
C1_43 0.023(6) 0.026(6) 0.027(6) -0.008(4) -0.005(5) -0.007(5)
C2_43 0.030(5) 0.044(5) 0.022(5) 0.003(3) -0.007(4) -0.013(4)
F1_43 0.054(4) 0.042(3) 0.042(4) 0.006(3) -0.008(3) -0.029(3)
F2_43 0.042(5) 0.048(5) 0.027(4) -0.006(3) 0.000(3) -0.017(4)
F3_43 0.031(5) 0.046(6) 0.035(5) 0.006(4) -0.016(4) -0.011(4)
C3_43 0.030(7) 0.027(7) 0.036(7) -0.012(5) -0.008(6) -0.008(6)
F4_43 0.039(6) 0.028(5) 0.052(6) -0.001(4) -0.007(4) -0.014(4)
F5_43 0.024(5) 0.032(8) 0.047(6) -0.012(5) -0.011(5) -0.010(5)
F6_43 0.049(5) 0.042(7) 0.041(6) -0.019(5) -0.003(5) -0.017(5)
C4_43 0.034(8) 0.042(8) 0.027(7) 0.001(5) -0.010(6) -0.009(6)
F7_43 0.045(8) 0.043(7) 0.030(6) 0.004(5) -0.020(6) -0.011(6)
F8_43 0.045(6) 0.060(8) 0.037(6) -0.017(5) -0.005(5) 0.012(5)
F9_43 0.017(6) 0.054(9) 0.057(10) -0.006(6) -0.004(6) -0.010(7)
C1_44 0.045(13) 0.065(14) 0.060(18) -0.002(16) -0.001(16) -0.025(12)
C2_44 0.046(14) 0.062(14) 0.090(19) 0.004(17) -0.017(16) -0.023(12)
C3_44 0.050(16) 0.081(16) 0.09(2) -0.02(2) -0.02(2) -0.035(14)
C4_44 0.039(15) 0.079(16) 0.06(2) -0.023(19) -0.011(18) -0.039(14)
C5_44 0.045(15) 0.076(15) 0.055(18) -0.011(17) -0.006(16) -0.035(12)
C6_44 0.032(14) 0.063(14) 0.041(18) -0.018(16) -0.010(15) -0.022(12)
F1_44 0.07(3) 0.11(4) 0.15(6) -0.01(5) 0.04(4) -0.06(3)
F2_44 0.14(5) 0.067(19) 0.25(9) 0.07(4) 0.04(7) -0.02(2)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 O1_38 1.66(3) . ?
Al01 O1_9 1.691(5) . ?
Al01 O1_8 1.700(5) . ?
Al01 O1_7 1.712(4) . ?
Al01 O1_11 1.730(8) . ?
Al02 O1_32 1.67(3) . ?
Al02 O1_15 1.692(10) . ?
Al02 O1_17 1.701(14) . ?
Al02 O1_21 1.708(9) . ?
Al02 O1_33 1.74(2) . ?
Al02 O1_22 1.747(16) . ?
Al02 O1_43 1.755(9) . ?
Al02 O1_35 1.756(9) . ?
Al03 O1_31 1.70(3) . ?
Al03 O1_14 1.712(4) . ?
Al03 O1_20 1.719(4) . ?
Al03 O1_13 1.729(5) . ?
Al03 O1_19 1.73(2) . ?
Al04 O1_29 1.71(2) . ?
Al04 O1_25 1.718(4) . ?
Al04 O1_5 1.725(4) . ?
Al04 O1_6 1.727(4) . ?
Al04 O1_28 1.74(3) . ?
Al05 O1_36 1.68(4) . ?
Al05 O1_37 1.71(4) . ?
Al05 O1_4 1.721(13) . ?
Al05 O1_1 1.723(4) . ?
Al05 O1_30 1.725(4) . ?
Al05 O1_2 1.741(10) . ?
Al06 O1_23 1.669(6) . ?
Al06 O1_18 1.693(5) . ?
Al06 O1_10 1.711(4) . ?
Al06 O1_16 1.714(5) . ?
O1_1 C1_1 1.356(6) . ?
C1_1 C4_1 1.543(8) . ?
C1_1 C2_1 1.544(8) . ?
C1_1 C3_1 1.547(9) . ?
C2_1 F3_1 1.328(7) . ?
C2_1 F1_1 1.331(8) . ?
C2_1 F2_1 1.346(7) . ?
C3_1 F4_1 1.303(9) . ?
C3_1 F6_1 1.344(8) . ?
C3_1 F5_1 1.353(8) . ?
C4_1 F9_1 1.314(8) . ?
C4_1 F7_1 1.332(8) . ?
C4_1 F8_1 1.338(7) . ?
O1_2 C1_2 1.346(9) . ?
C1_2 C3_2 1.543(10) . ?
C1_2 C2_2 1.551(9) . ?
C1_2 C4_2 1.556(10) . ?
C2_2 F3_2 1.326(9) . ?
C2_2 F1_2 1.341(12) . ?
C2_2 F2_2 1.341(9) . ?
C3_2 F5_2 1.333(12) . ?
C3_2 F4_2 1.336(10) . ?
C3_2 F6_2 1.343(9) . ?
C4_2 F7_2 1.324(12) . ?
C4_2 F9_2 1.328(11) . ?
C4_2 F8_2 1.341(10) . ?
O1_4 C1_4 1.355(10) . ?
C1_4 C2_4 1.549(11) . ?
C1_4 C3_4 1.549(11) . ?
C1_4 C4_4 1.550(11) . ?
C2_4 F3_4 1.321(13) . ?
C2_4 F1_4 1.340(12) . ?
C2_4 F2_4 1.356(13) . ?
C3_4 F5_4 1.314(11) . ?
C3_4 F6_4 1.339(13) . ?
C3_4 F4_4 1.349(12) . ?
C4_4 F9_4 1.330(11) . ?
C4_4 F8_4 1.337(12) . ?
C4_4 F7_4 1.341(11) . ?
O1_5 C1_5 1.361(7) . ?
C1_5 C3_5 1.542(8) . ?
C1_5 C2_5 1.554(8) . ?
C1_5 C4_5 1.556(8) . ?
C2_5 F3_5 1.324(7) . ?
C2_5 F1_5 1.332(7) . ?
C2_5 F2_5 1.343(7) . ?
C3_5 F5_5 1.315(7) . ?
C3_5 F4_5 1.335(8) . ?
C3_5 F6_5 1.340(7) . ?
C4_5 F9_5 1.320(8) . ?
C4_5 F7_5 1.332(8) . ?
C4_5 F8_5 1.344(8) . ?
O1_6 C1_6 1.360(7) . ?
C1_6 C4_6 1.545(9) . ?
C1_6 C3_6 1.546(9) . ?
C1_6 C2_6 1.548(8) . ?
C2_6 F1_6 1.331(8) . ?
C2_6 F2_6 1.339(7) . ?
C2_6 F3_6 1.341(8) . ?
C3_6 F4_6 1.325(7) . ?
C3_6 F5_6 1.333(8) . ?
C3_6 F6_6 1.342(8) . ?
C4_6 F9_6 1.325(8) . ?
C4_6 F7_6 1.343(8) . ?
C4_6 F8_6 1.343(7) . ?
O1_7 C1_7 1.350(7) . ?
C1_7 C3_7 1.539(8) . ?
C1_7 C2_7 1.543(8) . ?
C1_7 C4_7 1.558(9) . ?
C2_7 F3_7 1.325(8) . ?
C2_7 F1_7 1.329(8) . ?
C2_7 F2_7 1.337(7) . ?
C3_7 F4_7 1.327(8) . ?
C3_7 F6_7 1.335(8) . ?
C3_7 F5_7 1.336(9) . ?
C4_7 F9_7 1.314(8) . ?
C4_7 F8_7 1.335(8) . ?
C4_7 F7_7 1.340(8) . ?
O1_8 C1_8 1.356(8) . ?
C1_8 C3_8 1.539(10) . ?
C1_8 C2_8 1.549(8) . ?
C1_8 C4_8 1.553(9) . ?
C2_8 F3_8 1.318(7) . ?
C2_8 F1_8 1.326(8) . ?
C2_8 F2_8 1.335(7) . ?
C3_8 F5_8 1.322(8) . ?
C3_8 F4_8 1.338(8) . ?
C3_8 F6_8 1.354(8) . ?
C4_8 F8_8 1.304(9) . ?
C4_8 F7_8 1.336(8) . ?
C4_8 F9_8 1.349(8) . ?
O1_9 C1_9 1.342(7) . ?
C1_9 C3_9 1.519(10) . ?
C1_9 C4_9 1.541(9) . ?
C1_9 C2_9 1.547(9) . ?
C2_9 F2_9 1.312(9) . ?
C2_9 F1_9 1.333(9) . ?
C2_9 F3_9 1.337(9) . ?
C3_9 F6_9 1.328(10) . ?
C3_9 F4_9 1.338(11) . ?
C3_9 F5_9 1.343(10) . ?
C4_9 F9_9 1.320(9) . ?
C4_9 F7_9 1.335(9) . ?
C4_9 F8_9 1.340(7) . ?
O1_10 C1_10 1.356(7) . ?
C1_10 C3_10 1.537(9) . ?
C1_10 C2_10 1.543(9) . ?
C1_10 C4_10 1.555(9) . ?
C2_10 F3_10 1.327(7) . ?
C2_10 F2_10 1.328(7) . ?
C2_10 F1_10 1.338(8) . ?
C3_10 F4_10 1.308(8) . ?
C3_10 F5_10 1.339(9) . ?
C3_10 F6_10 1.341(8) . ?
C4_10 F8_10 1.327(9) . ?
C4_10 F7_10 1.329(10) . ?
C4_10 F9_10 1.337(10) . ?
O1_11 C1_11 1.360(9) . ?
C1_11 C4_11 1.535(11) . ?
C1_11 C3_11 1.537(10) . ?
C1_11 C2_11 1.564(10) . ?
C2_11 F1_11 1.325(11) . ?
C2_11 F3_11 1.335(10) . ?
C2_11 F2_11 1.340(10) . ?
C3_11 F5_11 1.329(12) . ?
C3_11 F6_11 1.332(11) . ?
C3_11 F4_11 1.332(11) . ?
C4_11 F9_11 1.316(10) . ?
C4_11 F7_11 1.335(10) . ?
C4_11 F8_11 1.340(9) . ?
O1_13 C1_13 1.351(7) . ?
C1_13 C4_13 1.549(9) . ?
C1_13 C3_13 1.552(9) . ?
C1_13 C2_13 1.557(9) . ?
C2_13 F3_13 1.319(8) . ?
C2_13 F1_13 1.326(8) . ?
C2_13 F2_13 1.345(8) . ?
C3_13 F4_13 1.311(9) . ?
C3_13 F6_13 1.325(8) . ?
C3_13 F5_13 1.334(9) . ?
C4_13 F7_13 1.318(9) . ?
C4_13 F8_13 1.334(8) . ?
C4_13 F9_13 1.335(8) . ?
O1_14 C1_14 1.352(7) . ?
C1_14 C3_14 1.539(9) . ?
C1_14 C4_14 1.547(10) . ?
C1_14 C2_14 1.564(10) . ?
C2_14 F3_14 1.315(9) . ?
C2_14 F1_14 1.317(8) . ?
C2_14 F2_14 1.352(8) . ?
C3_14 F6_14 1.327(8) . ?
C3_14 F4_14 1.331(9) . ?
C3_14 F5_14 1.336(9) . ?
C4_14 F7_14 1.331(9) . ?
C4_14 F9_14 1.339(8) . ?
C4_14 F8_14 1.349(7) . ?
O1_15 C1_15 1.366(14) . ?
C1_15 C4_15 1.542(14) . ?
C1_15 C2_15 1.547(15) . ?
C1_15 C3_15 1.554(16) . ?
C2_15 F1_15 1.324(16) . ?
C2_15 F2_15 1.336(16) . ?
C2_15 F3_15 1.337(16) . ?
C3_15 F4_15 1.326(16) . ?
C3_15 F6_15 1.332(16) . ?
C3_15 F5_15 1.334(16) . ?
C4_15 F9_15 1.334(14) . ?
C4_15 F7_15 1.336(13) . ?
C4_15 F8_15 1.337(13) . ?
O1_16 C1_16 1.335(8) . ?
C1_16 C3_16 1.533(10) . ?
C1_16 C4_16 1.552(10) . ?
C1_16 C2_16 1.553(10) . ?
C2_16 F1_16 1.303(9) . ?
C2_16 F2_16 1.343(8) . ?
C2_16 F3_16 1.362(9) . ?
C3_16 F6_16 1.323(9) . ?
C3_16 F5_16 1.356(10) . ?
C3_16 F4_16 1.383(10) . ?
C4_16 F9_16 1.333(10) . ?
C4_16 F8_16 1.339(11) . ?
C4_16 F7_16 1.363(11) . ?
O1_17 C1_17 1.343(13) . ?
C1_17 C2_17 1.533(12) . ?
C1_17 C4_17 1.537(13) . ?
C1_17 C3_17 1.557(12) . ?
C2_17 F3_17 1.289(13) . ?
C2_17 F1_17 1.344(13) . ?
C2_17 F2_17 1.347(14) . ?
C3_17 F6_17 1.274(13) . ?
C3_17 F4_17 1.335(12) . ?
C3_17 F5_17 1.368(15) . ?
C4_17 F9_17 1.287(14) . ?
C4_17 F8_17 1.358(12) . ?
C4_17 F7_17 1.360(16) . ?
O1_19 C1_19 1.345(13) . ?
C1_19 C4_19 1.546(14) . ?
C1_19 C3_19 1.548(14) . ?
C1_19 C2_19 1.554(14) . ?
C2_19 F1_19 1.320(14) . ?
C2_19 F2_19 1.328(15) . ?
C2_19 F3_19 1.345(14) . ?
C3_19 F4_19 1.320(14) . ?
C3_19 F6_19 1.328(15) . ?
C3_19 F5_19 1.342(14) . ?
C4_19 F7_19 1.329(13) . ?
C4_19 F9_19 1.332(14) . ?
C4_19 F8_19 1.340(16) . ?
O1_20 C1_20 1.348(7) . ?
C1_20 C3_20 1.530(9) . ?
C1_20 C2_20 1.554(9) . ?
C1_20 C4_20 1.568(9) . ?
C2_20 F3_20 1.331(10) . ?
C2_20 F1_20 1.336(10) . ?
C2_20 F2_20 1.337(9) . ?
C3_20 F4_20 1.328(8) . ?
C3_20 F6_20 1.346(8) . ?
C3_20 F5_20 1.350(8) . ?
C4_20 F9_20 1.311(8) . ?
C4_20 F7_20 1.335(9) . ?
C4_20 F8_20 1.348(8) . ?
O1_21 C1_21 1.337(14) . ?
C1_21 C3_21 1.519(15) . ?
C1_21 C4_21 1.544(15) . ?
C1_21 C2_21 1.558(15) . ?
C2_21 F3_21 1.321(14) . ?
C2_21 F2_21 1.327(14) . ?
C2_21 F1_21 1.329(14) . ?
C3_21 F4_21 1.326(15) . ?
C3_21 F6_21 1.353(14) . ?
C3_21 F5_21 1.356(16) . ?
C4_21 F7_21 1.301(15) . ?
C4_21 F9_21 1.321(16) . ?
C4_21 F8_21 1.359(15) . ?
O1_22 C1_22 1.351(13) . ?
C1_22 C2_22 1.536(13) . ?
C1_22 C3_22 1.539(14) . ?
C1_22 C4_22 1.562(13) . ?
C2_22 F3_22 1.312(13) . ?
C2_22 F2_22 1.320(14) . ?
C2_22 F1_22 1.324(14) . ?
C3_22 F4_22 1.296(13) . ?
C3_22 F6_22 1.316(12) . ?
C3_22 F5_22 1.400(14) . ?
C4_22 F9_22 1.299(14) . ?
C4_22 F8_22 1.331(13) . ?
C4_22 F7_22 1.389(15) . ?
O1_23 C1_23 1.342(8) . ?
C1_23 C4_23 1.509(9) . ?
C1_23 C2_23 1.532(9) . ?
C1_23 C3_23 1.560(9) . ?
C2_23 F2_23 1.319(10) . ?
C2_23 F1_23 1.327(9) . ?
C2_23 F3_23 1.347(10) . ?
C3_23 F4_23 1.300(9) . ?
C3_23 F5_23 1.320(8) . ?
C3_23 F6_23 1.332(9) . ?
C4_23 F8_23 1.310(9) . ?
C4_23 F7_23 1.326(9) . ?
C4_23 F9_23 1.355(9) . ?
C1_24 F1_24 1.347(12) . ?
C1_24 C6_24 1.355(14) . ?
C1_24 C2_24 1.374(13) . ?
C2_24 F2_24 1.342(14) . ?
C2_24 C3_24 1.374(13) . ?
C3_24 C4_24 1.370(14) . ?
C3_24 H3_24 0.9500 . ?
C4_24 C5_24 1.386(14) . ?
C4_24 H4_24 0.9500 . ?
C5_24 C6_24 1.375(14) . ?
C5_24 H5_24 0.9500 . ?
C6_24 H6_24 0.9500 . ?
O1_25 C1_25 1.345(7) . ?
C1_25 C2_25 1.551(8) . ?
C1_25 C3_25 1.555(8) . ?
C1_25 C4_25 1.567(7) . ?
C2_25 F1_25 1.333(7) . ?
C2_25 F2_25 1.335(7) . ?
C2_25 F3_25 1.336(7) . ?
C3_25 F4_25 1.332(7) . ?
C3_25 F6_25 1.335(7) . ?
C3_25 F5_25 1.336(7) . ?
C4_25 F9_25 1.323(7) . ?
C4_25 F7_25 1.332(7) . ?
C4_25 F8_25 1.334(7) . ?
C1_26 F1_26 1.313(9) . ?
C1_26 C2_26 1.367(12) . ?
C1_26 C6_26 1.367(12) . ?
C2_26 F2_26 1.334(10) . ?
C2_26 C3_26 1.370(12) . ?
C3_26 C4_26 1.363(13) . ?
C3_26 H3_26 0.9500 . ?
C4_26 C5_26 1.329(13) . ?
C4_26 H4_26 0.9500 . ?
C5_26 C6_26 1.395(13) . ?
C5_26 H5_26 0.9500 . ?
C6_26 H6_26 0.9500 . ?
C1_27 F1_27 1.293(11) . ?
C1_27 C2_27 1.367(13) . ?
C1_27 C6_27 1.384(12) . ?
C2_27 F2_27 1.297(12) . ?
C2_27 C3_27 1.423(15) . ?
C3_27 C4_27 1.315(15) . ?
C3_27 H3_27 0.9500 . ?
C4_27 C5_27 1.390(15) . ?
C4_27 H4_27 0.9500 . ?
C5_27 C6_27 1.352(14) . ?
C5_27 H5_27 0.9500 . ?
C6_27 H6_27 0.9500 . ?
O1_28 C1_28 1.353(16) . ?
C1_28 C3_28 1.540(15) . ?
C1_28 C4_28 1.549(15) . ?
C1_28 C2_28 1.558(15) . ?
C2_28 F3_28 1.326(17) . ?
C2_28 F2_28 1.332(13) . ?
C2_28 F1_28 1.340(14) . ?
C3_28 F5_28 1.320(17) . ?
C3_28 F6_28 1.347(14) . ?
C3_28 F4_28 1.352(15) . ?
C4_28 F8_28 1.332(17) . ?
C4_28 F7_28 1.333(14) . ?
C4_28 F9_28 1.339(17) . ?
O1_29 C1_29 1.350(14) . ?
C1_29 C4_29 1.547(14) . ?
C1_29 C3_29 1.553(14) . ?
C1_29 C2_29 1.555(13) . ?
C2_29 F3_29 1.316(16) . ?
C2_29 F1_29 1.326(16) . ?
C2_29 F2_29 1.343(12) . ?
C3_29 F4_29 1.330(16) . ?
C3_29 F6_29 1.337(16) . ?
C3_29 F5_29 1.340(14) . ?
C4_29 F7_29 1.328(12) . ?
C4_29 F8_29 1.338(13) . ?
C4_29 F9_29 1.346(15) . ?
O1_30 C1_30 1.354(6) . ?
C1_30 C3_30 1.545(8) . ?
C1_30 C4_30 1.551(8) . ?
C1_30 C2_30 1.563(8) . ?
C2_30 F3_30 1.315(7) . ?
C2_30 F1_30 1.337(7) . ?
C2_30 F2_30 1.343(7) . ?
C3_30 F5_30 1.321(7) . ?
C3_30 F6_30 1.343(7) . ?
C3_30 F4_30 1.345(7) . ?
C4_30 F9_30 1.329(7) . ?
C4_30 F8_30 1.331(7) . ?
C4_30 F7_30 1.343(8) . ?
O1_18 C1_18 1.339(8) . ?
C1_18 C4_18 1.542(10) . ?
C1_18 C2_18 1.548(10) . ?
C1_18 C3_18 1.551(10) . ?
C2_18 F3_18 1.323(9) . ?
C2_18 F2_18 1.332(9) . ?
C2_18 F1_18 1.335(9) . ?
C3_18 F4_18 1.330(9) . ?
C3_18 F6_18 1.330(8) . ?
C3_18 F5_18 1.332(10) . ?
C4_18 F8_18 1.330(8) . ?
C4_18 F7_18 1.331(9) . ?
C4_18 F9_18 1.342(9) . ?
O1_31 C1_31 1.353(16) . ?
C1_31 C2_31 1.550(16) . ?
C1_31 C4_31 1.551(16) . ?
C1_31 C3_31 1.553(16) . ?
C2_31 F1_31 1.326(16) . ?
C2_31 F2_31 1.333(17) . ?
C2_31 F3_31 1.336(17) . ?
C3_31 F4_31 1.321(16) . ?
C3_31 F5_31 1.322(17) . ?
C3_31 F6_31 1.328(17) . ?
C4_31 F7_31 1.334(17) . ?
C4_31 F8_31 1.342(17) . ?
C4_31 F9_31 1.347(17) . ?
O1_32 C1_32 1.342(17) . ?
C1_32 C2_32 1.550(17) . ?
C1_32 C4_32 1.556(16) . ?
C1_32 C3_32 1.564(17) . ?
C2_32 F1_32 1.304(17) . ?
C2_32 F2_32 1.323(18) . ?
C2_32 F3_32 1.382(17) . ?
C3_32 F5_32 1.318(17) . ?
C3_32 F6_32 1.358(17) . ?
C3_32 F4_32 1.377(18) . ?
C4_32 F7_32 1.308(16) . ?
C4_32 F8_32 1.315(15) . ?
C4_32 F9_32 1.336(17) . ?
O1_33 C1_33 1.348(17) . ?
C1_33 C2_33 1.540(16) . ?
C1_33 C4_33 1.550(16) . ?
C1_33 C3_33 1.563(16) . ?
C2_33 F3_33 1.317(16) . ?
C2_33 F2_33 1.341(16) . ?
C2_33 F1_33 1.371(18) . ?
C3_33 F4_33 1.317(17) . ?
C3_33 F6_33 1.338(17) . ?
C3_33 F5_33 1.363(17) . ?
C4_33 F9_33 1.330(16) . ?
C4_33 F8_33 1.349(15) . ?
C4_33 F7_33 1.364(17) . ?
C1_34 F1_34 1.33(2) . ?
C1_34 C6_34 1.361(19) . ?
C1_34 C2_34 1.372(19) . ?
C2_34 F2_34 1.33(2) . ?
C2_34 C3_34 1.372(19) . ?
C3_34 C4_34 1.39(2) . ?
C3_34 H3_34 0.9500 . ?
C4_34 C5_34 1.37(2) . ?
C4_34 H4_34 0.9500 . ?
C5_34 C6_34 1.37(2) . ?
C5_34 H5_34 0.9500 . ?
C6_34 H6_34 0.9500 . ?
O1_35 C1_35 1.358(14) . ?
C1_35 C4_35 1.539(15) . ?
C1_35 C2_35 1.541(15) . ?
C1_35 C3_35 1.555(15) . ?
C2_35 F3_35 1.347(14) . ?
C2_35 F1_35 1.348(13) . ?
C2_35 F2_35 1.350(13) . ?
C3_35 F4_35 1.319(15) . ?
C3_35 F6_35 1.330(14) . ?
C3_35 F5_35 1.341(15) . ?
C4_35 F9_35 1.328(16) . ?
C4_35 F8_35 1.340(15) . ?
C4_35 F7_35 1.358(16) . ?
O1_36 C1_36 1.350(19) . ?
C1_36 C3_36 1.546(18) . ?
C1_36 C2_36 1.550(18) . ?
C1_36 C4_36 1.554(18) . ?
C2_36 F2_36 1.333(19) . ?
C2_36 F1_36 1.335(19) . ?
C2_36 F3_36 1.336(18) . ?
C3_36 F6_36 1.329(19) . ?
C3_36 F4_36 1.331(19) . ?
C3_36 F5_36 1.340(19) . ?
C4_36 F8_36 1.325(19) . ?
C4_36 F9_36 1.330(19) . ?
C4_36 F7_36 1.335(19) . ?
O1_37 C1_37 1.363(18) . ?
C1_37 C4_37 1.544(17) . ?
C1_37 C3_37 1.550(17) . ?
C1_37 C2_37 1.551(17) . ?
C2_37 F3_37 1.326(19) . ?
C2_37 F1_37 1.333(18) . ?
C2_37 F2_37 1.337(19) . ?
C3_37 F5_37 1.325(18) . ?
C3_37 F4_37 1.334(19) . ?
C3_37 F6_37 1.341(18) . ?
C4_37 F9_37 1.327(18) . ?
C4_37 F8_37 1.341(18) . ?
C4_37 F7_37 1.342(18) . ?
O1_38 C1_38 1.352(19) . ?
C1_38 C2_38 1.541(18) . ?
C1_38 C3_38 1.550(18) . ?
C1_38 C4_38 1.552(18) . ?
C2_38 F3_38 1.330(19) . ?
C2_38 F1_38 1.342(19) . ?
C2_38 F2_38 1.350(19) . ?
C3_38 F4_38 1.326(19) . ?
C3_38 F5_38 1.332(19) . ?
C3_38 F6_38 1.335(19) . ?
C4_38 F8_38 1.322(19) . ?
C4_38 F9_38 1.326(19) . ?
C4_38 F7_38 1.339(19) . ?
Mg1_40 N2_40 2.133(6) . ?
Mg1_40 N4_40 2.157(6) . ?
Mg1_40 N3_40 2.158(6) . ?
Mg1_40 N5_40 2.159(6) . ?
Mg1_40 N6_40 2.159(6) . ?
Mg1_40 N1_40 2.164(6) . ?
N1_40 C1_40 1.136(8) . ?
C1_40 C2_40 1.460(10) . ?
N2_40 C5_40 1.145(8) . ?
C2_40 H2A_40 0.9800 . ?
C2_40 H2B_40 0.9800 . ?
C2_40 H2C_40 0.9800 . ?
N3_40 C3_40 1.126(8) . ?
C3_40 C4_40 1.480(10) . ?
N4_40 C7_40 1.136(8) . ?
C4_40 H4A_40 0.9800 . ?
C4_40 H4B_40 0.9800 . ?
C4_40 H4C_40 0.9800 . ?
N5_40 C9_40 1.160(9) . ?
C5_40 C6_40 1.450(10) . ?
N6_40 C11_40 1.138(8) . ?
C7_40 C8_40 1.454(10) . ?
C8_40 H8A_40 0.9800 . ?
C8_40 H8B_40 0.9800 . ?
C8_40 H8C_40 0.9800 . ?
C9_40 C10_40 1.437(9) . ?
C10_40 H10A_40 0.9800 . ?
C10_40 H10B_40 0.9800 . ?
C10_40 H10C_40 0.9800 . ?
C11_40 C12_40 1.451(9) . ?
C12_40 H12A_40 0.9800 . ?
C12_40 H12B_40 0.9800 . ?
C12_40 H12C_40 0.9800 . ?
C6_40 H6A_40 0.9800 . ?
C6_40 H6B_40 0.9800 . ?
C6_40 H6C_40 0.9800 . ?
Mg1_41 N6_41 2.136(6) . ?
Mg1_41 N4_41 2.137(6) . ?
Mg1_41 N2_41 2.145(6) . ?
Mg1_41 N5_41 2.148(6) . ?
Mg1_41 N1_41 2.162(6) . ?
Mg1_41 N3_41 2.178(6) . ?
C1_41 N1_41 1.149(8) . ?
C1_41 C2_41 1.449(10) . ?
N2_41 C3_41 1.115(8) . ?
C2_41 H2A_41 0.9800 . ?
C2_41 H2B_41 0.9800 . ?
C2_41 H2C_41 0.9800 . ?
N3_41 C5_41 1.120(9) . ?
C3_41 C4_41 1.465(9) . ?
N4_41 C7_41 1.141(8) . ?
C4_41 H4A_41 0.9800 . ?
C4_41 H4B_41 0.9800 . ?
C4_41 H4C_41 0.9800 . ?
N5_41 C9_41 1.131(9) . ?
C5_41 C6_41 1.462(10) . ?
N6_41 C11_41 1.133(9) . ?
C7_41 C8_41 1.442(10) . ?
C8_41 H8A_41 0.9800 . ?
C8_41 H8B_41 0.9800 . ?
C8_41 H8C_41 0.9800 . ?
C9_41 C10_41 1.450(11) . ?
C10_41 H10A_41 0.9800 . ?
C10_41 H10B_41 0.9800 . ?
C10_41 H10C_41 0.9800 . ?
C11_41 C12_41 1.441(10) . ?
C12_41 H12A_41 0.9800 . ?
C12_41 H12B_41 0.9800 . ?
C12_41 H12C_41 0.9800 . ?
C6_41 H6A_41 0.9800 . ?
C6_41 H6B_41 0.9800 . ?
C6_41 H6C_41 0.9800 . ?
Mg1_42 N6_42 2.153(6) . ?
Mg1_42 N4_42 2.156(6) . ?
Mg1_42 N2_42 2.156(6) . ?
Mg1_42 N1_42 2.157(6) . ?
Mg1_42 N3_42 2.158(6) . ?
Mg1_42 N5_42 2.162(5) . ?
C1_42 N1_42 1.140(9) . ?
C1_42 C2_42 1.458(11) . ?
N2_42 C3_42 1.128(8) . ?
C2_42 H2A_42 0.9800 . ?
C2_42 H2B_42 0.9800 . ?
C2_42 H2C_42 0.9800 . ?
N3_42 C5_42 1.150(8) . ?
C3_42 C4_42 1.457(9) . ?
N4_42 C7_42 1.139(8) . ?
C4_42 H4A_42 0.9800 . ?
C4_42 H4B_42 0.9800 . ?
C4_42 H4C_42 0.9800 . ?
N5_42 C9_42 1.121(8) . ?
C5_42 C6_42 1.443(10) . ?
N6_42 C11_42 1.127(8) . ?
C6_42 H6A_42 0.9800 . ?
C6_42 H6B_42 0.9800 . ?
C6_42 H6C_42 0.9800 . ?
C7_42 C8_42 1.447(9) . ?
C8_42 H8A_42 0.9800 . ?
C8_42 H8B_42 0.9800 . ?
C8_42 H8C_42 0.9800 . ?
C9_42 C10_42 1.462(9) . ?
C10_42 H10A_42 0.9800 . ?
C10_42 H10B_42 0.9800 . ?
C10_42 H10C_42 0.9800 . ?
C11_42 C12_42 1.463(9) . ?
C12_42 H12A_42 0.9800 . ?
C12_42 H12B_42 0.9800 . ?
C12_42 H12C_42 0.9800 . ?
O1_43 C1_43 1.365(13) . ?
C1_43 C4_43 1.536(14) . ?
C1_43 C2_43 1.558(14) . ?
C1_43 C3_43 1.560(14) . ?
C2_43 F1_43 1.321(13) . ?
C2_43 F3_43 1.322(12) . ?
C2_43 F2_43 1.330(13) . ?
C3_43 F5_43 1.332(15) . ?
C3_43 F6_43 1.333(14) . ?
C3_43 F4_43 1.334(14) . ?
C4_43 F7_43 1.317(14) . ?
C4_43 F9_43 1.342(16) . ?
C4_43 F8_43 1.354(15) . ?
C1_44 F1_44 1.32(2) . ?
C1_44 C2_44 1.369(19) . ?
C1_44 C6_44 1.370(19) . ?
C2_44 F2_44 1.32(2) . ?
C2_44 C3_44 1.369(19) . ?
C3_44 C4_44 1.37(2) . ?
C3_44 H3_44 0.9500 . ?
C4_44 C5_44 1.37(2) . ?
C4_44 H4_44 0.9500 . ?
C5_44 C6_44 1.37(2) . ?
C5_44 H5_44 0.9500 . ?
C6_44 H6_44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_38 Al01 O1_9 120.6(14) . . ?
O1_38 Al01 O1_8 92.5(11) . . ?
O1_9 Al01 O1_8 109.4(4) . . ?
O1_38 Al01 O1_7 113.3(14) . . ?
O1_9 Al01 O1_7 109.8(3) . . ?
O1_8 Al01 O1_7 109.7(3) . . ?
O1_9 Al01 O1_11 110.2(4) . . ?
O1_8 Al01 O1_11 109.2(4) . . ?
O1_7 Al01 O1_11 108.6(3) . . ?
O1_15 Al02 O1_17 112.0(6) . . ?
O1_15 Al02 O1_21 80.5(5) . . ?
O1_17 Al02 O1_21 117.9(6) . . ?
O1_32 Al02 O1_33 106.7(18) . . ?
O1_15 Al02 O1_22 115.3(9) . . ?
O1_17 Al02 O1_22 107.6(9) . . ?
O1_21 Al02 O1_22 121.3(8) . . ?
O1_32 Al02 O1_43 109.6(14) . . ?
O1_33 Al02 O1_43 113.6(9) . . ?
O1_32 Al02 O1_35 96.2(14) . . ?
O1_33 Al02 O1_35 98.4(8) . . ?
O1_43 Al02 O1_35 129.5(5) . . ?
O1_31 Al03 O1_14 106.2(13) . . ?
O1_31 Al03 O1_20 109.3(14) . . ?
O1_14 Al03 O1_20 113.6(2) . . ?
O1_31 Al03 O1_13 112.6(15) . . ?
O1_14 Al03 O1_13 107.5(2) . . ?
O1_20 Al03 O1_13 107.8(2) . . ?
O1_14 Al03 O1_19 109.3(8) . . ?
O1_20 Al03 O1_19 106.4(9) . . ?
O1_13 Al03 O1_19 112.3(10) . . ?
O1_29 Al04 O1_25 109.3(11) . . ?
O1_29 Al04 O1_5 112.2(12) . . ?
O1_25 Al04 O1_5 107.1(2) . . ?
O1_29 Al04 O1_6 107.3(11) . . ?
O1_25 Al04 O1_6 114.3(2) . . ?
O1_5 Al04 O1_6 106.9(2) . . ?
O1_25 Al04 O1_28 105.2(12) . . ?
O1_5 Al04 O1_28 116.0(14) . . ?
O1_6 Al04 O1_28 107.8(12) . . ?
O1_36 Al05 O1_37 109(3) . . ?
O1_36 Al05 O1_1 108(2) . . ?
O1_37 Al05 O1_1 110.7(18) . . ?
O1_4 Al05 O1_1 113.0(6) . . ?
O1_36 Al05 O1_30 110(2) . . ?
O1_37 Al05 O1_30 110.5(16) . . ?
O1_4 Al05 O1_30 107.2(6) . . ?
O1_1 Al05 O1_30 108.7(2) . . ?
O1_4 Al05 O1_2 107.8(7) . . ?
O1_1 Al05 O1_2 107.3(5) . . ?
O1_30 Al05 O1_2 112.8(5) . . ?
O1_23 Al06 O1_18 107.2(5) . . ?
O1_23 Al06 O1_10 113.2(3) . . ?
O1_18 Al06 O1_10 105.8(3) . . ?
O1_23 Al06 O1_16 110.2(3) . . ?
O1_18 Al06 O1_16 110.6(3) . . ?
O1_10 Al06 O1_16 109.7(2) . . ?
C1_1 O1_1 Al05 147.4(4) . . ?
O1_1 C1_1 C4_1 110.9(4) . . ?
O1_1 C1_1 C2_1 107.1(5) . . ?
C4_1 C1_1 C2_1 109.1(5) . . ?
O1_1 C1_1 C3_1 110.1(5) . . ?
C4_1 C1_1 C3_1 109.9(5) . . ?
C2_1 C1_1 C3_1 109.7(5) . . ?
F3_1 C2_1 F1_1 105.8(6) . . ?
F3_1 C2_1 F2_1 108.4(5) . . ?
F1_1 C2_1 F2_1 106.7(6) . . ?
F3_1 C2_1 C1_1 112.0(5) . . ?
F1_1 C2_1 C1_1 111.3(5) . . ?
F2_1 C2_1 C1_1 112.3(6) . . ?
F4_1 C3_1 F6_1 108.5(6) . . ?
F4_1 C3_1 F5_1 107.8(6) . . ?
F6_1 C3_1 F5_1 106.2(6) . . ?
F4_1 C3_1 C1_1 112.1(5) . . ?
F6_1 C3_1 C1_1 111.7(6) . . ?
F5_1 C3_1 C1_1 110.2(6) . . ?
F9_1 C4_1 F7_1 108.2(5) . . ?
F9_1 C4_1 F8_1 107.4(6) . . ?
F7_1 C4_1 F8_1 107.4(5) . . ?
F9_1 C4_1 C1_1 111.0(5) . . ?
F7_1 C4_1 C1_1 110.5(5) . . ?
F8_1 C4_1 C1_1 112.1(5) . . ?
C1_2 O1_2 Al05 144.9(10) . . ?
O1_2 C1_2 C3_2 111.1(8) . . ?
O1_2 C1_2 C2_2 112.0(8) . . ?
C3_2 C1_2 C2_2 108.4(6) . . ?
O1_2 C1_2 C4_2 107.6(8) . . ?
C3_2 C1_2 C4_2 109.4(7) . . ?
C2_2 C1_2 C4_2 108.4(6) . . ?
F3_2 C2_2 F1_2 108.3(8) . . ?
F3_2 C2_2 F2_2 106.7(7) . . ?
F1_2 C2_2 F2_2 106.6(8) . . ?
F3_2 C2_2 C1_2 111.6(6) . . ?
F1_2 C2_2 C1_2 110.1(8) . . ?
F2_2 C2_2 C1_2 113.2(7) . . ?
F5_2 C3_2 F4_2 107.4(8) . . ?
F5_2 C3_2 F6_2 108.1(8) . . ?
F4_2 C3_2 F6_2 105.6(7) . . ?
F5_2 C3_2 C1_2 110.7(8) . . ?
F4_2 C3_2 C1_2 111.0(7) . . ?
F6_2 C3_2 C1_2 113.7(7) . . ?
F7_2 C4_2 F9_2 108.1(9) . . ?
F7_2 C4_2 F8_2 107.8(8) . . ?
F9_2 C4_2 F8_2 106.7(8) . . ?
F7_2 C4_2 C1_2 110.5(8) . . ?
F9_2 C4_2 C1_2 111.0(7) . . ?
F8_2 C4_2 C1_2 112.5(7) . . ?
C1_4 O1_4 Al05 143.3(13) . . ?
O1_4 C1_4 C2_4 106.9(10) . . ?
O1_4 C1_4 C3_4 112.0(10) . . ?
C2_4 C1_4 C3_4 108.9(8) . . ?
O1_4 C1_4 C4_4 111.0(10) . . ?
C2_4 C1_4 C4_4 109.0(8) . . ?
C3_4 C1_4 C4_4 108.8(8) . . ?
F3_4 C2_4 F1_4 109.0(9) . . ?
F3_4 C2_4 F2_4 106.6(11) . . ?
F1_4 C2_4 F2_4 107.5(10) . . ?
F3_4 C2_4 C1_4 111.8(10) . . ?
F1_4 C2_4 C1_4 110.2(8) . . ?
F2_4 C2_4 C1_4 111.6(11) . . ?
F5_4 C3_4 F6_4 108.9(10) . . ?
F5_4 C3_4 F4_4 106.8(8) . . ?
F6_4 C3_4 F4_4 106.1(11) . . ?
F5_4 C3_4 C1_4 112.1(8) . . ?
F6_4 C3_4 C1_4 112.5(10) . . ?
F4_4 C3_4 C1_4 110.1(9) . . ?
F9_4 C4_4 F8_4 108.0(11) . . ?
F9_4 C4_4 F7_4 108.4(9) . . ?
F8_4 C4_4 F7_4 106.8(10) . . ?
F9_4 C4_4 C1_4 110.3(9) . . ?
F8_4 C4_4 C1_4 112.4(10) . . ?
F7_4 C4_4 C1_4 110.7(7) . . ?
C1_5 O1_5 Al04 145.4(4) . . ?
O1_5 C1_5 C3_5 110.4(5) . . ?
O1_5 C1_5 C2_5 111.1(5) . . ?
C3_5 C1_5 C2_5 108.8(5) . . ?
O1_5 C1_5 C4_5 107.4(5) . . ?
C3_5 C1_5 C4_5 110.4(5) . . ?
C2_5 C1_5 C4_5 108.7(5) . . ?
F3_5 C2_5 F1_5 107.1(5) . . ?
F3_5 C2_5 F2_5 107.1(5) . . ?
F1_5 C2_5 F2_5 107.6(5) . . ?
F3_5 C2_5 C1_5 112.0(5) . . ?
F1_5 C2_5 C1_5 110.6(5) . . ?
F2_5 C2_5 C1_5 112.3(5) . . ?
F5_5 C3_5 F4_5 107.1(5) . . ?
F5_5 C3_5 F6_5 107.9(5) . . ?
F4_5 C3_5 F6_5 107.0(5) . . ?
F5_5 C3_5 C1_5 111.4(5) . . ?
F4_5 C3_5 C1_5 110.3(5) . . ?
F6_5 C3_5 C1_5 112.9(5) . . ?
F9_5 C4_5 F7_5 108.1(6) . . ?
F9_5 C4_5 F8_5 108.7(5) . . ?
F7_5 C4_5 F8_5 106.5(6) . . ?
F9_5 C4_5 C1_5 111.7(6) . . ?
F7_5 C4_5 C1_5 109.8(5) . . ?
F8_5 C4_5 C1_5 111.9(5) . . ?
C1_6 O1_6 Al04 146.8(4) . . ?
O1_6 C1_6 C4_6 110.6(5) . . ?
O1_6 C1_6 C3_6 110.3(5) . . ?
C4_6 C1_6 C3_6 110.1(5) . . ?
O1_6 C1_6 C2_6 106.4(5) . . ?
C4_6 C1_6 C2_6 108.9(5) . . ?
C3_6 C1_6 C2_6 110.5(5) . . ?
F1_6 C2_6 F2_6 108.3(5) . . ?
F1_6 C2_6 F3_6 107.6(6) . . ?
F2_6 C2_6 F3_6 106.1(6) . . ?
F1_6 C2_6 C1_6 111.9(6) . . ?
F2_6 C2_6 C1_6 111.9(6) . . ?
F3_6 C2_6 C1_6 110.8(5) . . ?
F4_6 C3_6 F5_6 107.8(6) . . ?
F4_6 C3_6 F6_6 108.5(6) . . ?
F5_6 C3_6 F6_6 106.7(6) . . ?
F4_6 C3_6 C1_6 110.8(5) . . ?
F5_6 C3_6 C1_6 111.5(6) . . ?
F6_6 C3_6 C1_6 111.3(6) . . ?
F9_6 C4_6 F7_6 106.8(6) . . ?
F9_6 C4_6 F8_6 108.3(6) . . ?
F7_6 C4_6 F8_6 107.0(5) . . ?
F9_6 C4_6 C1_6 111.7(5) . . ?
F7_6 C4_6 C1_6 110.9(5) . . ?
F8_6 C4_6 C1_6 112.0(6) . . ?
C1_7 O1_7 Al01 147.7(4) . . ?
O1_7 C1_7 C3_7 110.3(5) . . ?
O1_7 C1_7 C2_7 107.5(5) . . ?
C3_7 C1_7 C2_7 109.9(5) . . ?
O1_7 C1_7 C4_7 110.7(5) . . ?
C3_7 C1_7 C4_7 109.6(5) . . ?
C2_7 C1_7 C4_7 108.8(5) . . ?
F3_7 C2_7 F1_7 107.0(6) . . ?
F3_7 C2_7 F2_7 107.1(6) . . ?
F1_7 C2_7 F2_7 107.7(5) . . ?
F3_7 C2_7 C1_7 110.7(5) . . ?
F1_7 C2_7 C1_7 111.6(6) . . ?
F2_7 C2_7 C1_7 112.5(5) . . ?
F4_7 C3_7 F6_7 108.1(6) . . ?
F4_7 C3_7 F5_7 107.3(6) . . ?
F6_7 C3_7 F5_7 107.6(6) . . ?
F4_7 C3_7 C1_7 110.7(5) . . ?
F6_7 C3_7 C1_7 112.3(6) . . ?
F5_7 C3_7 C1_7 110.6(6) . . ?
F9_7 C4_7 F8_7 107.9(6) . . ?
F9_7 C4_7 F7_7 108.0(6) . . ?
F8_7 C4_7 F7_7 107.9(6) . . ?
F9_7 C4_7 C1_7 110.8(6) . . ?
F8_7 C4_7 C1_7 111.4(6) . . ?
F7_7 C4_7 C1_7 110.7(5) . . ?
C1_8 O1_8 Al01 152.7(6) . . ?
O1_8 C1_8 C3_8 114.4(6) . . ?
O1_8 C1_8 C2_8 110.0(5) . . ?
C3_8 C1_8 C2_8 109.0(6) . . ?
O1_8 C1_8 C4_8 105.2(6) . . ?
C3_8 C1_8 C4_8 108.6(5) . . ?
C2_8 C1_8 C4_8 109.4(5) . . ?
F3_8 C2_8 F1_8 106.9(6) . . ?
F3_8 C2_8 F2_8 109.0(5) . . ?
F1_8 C2_8 F2_8 107.3(5) . . ?
F3_8 C2_8 C1_8 110.8(5) . . ?
F1_8 C2_8 C1_8 110.4(5) . . ?
F2_8 C2_8 C1_8 112.3(5) . . ?
F5_8 C3_8 F4_8 107.2(6) . . ?
F5_8 C3_8 F6_8 107.9(7) . . ?
F4_8 C3_8 F6_8 107.0(6) . . ?
F5_8 C3_8 C1_8 111.4(6) . . ?
F4_8 C3_8 C1_8 111.0(6) . . ?
F6_8 C3_8 C1_8 112.0(5) . . ?
F8_8 C4_8 F7_8 108.7(6) . . ?
F8_8 C4_8 F9_8 105.0(7) . . ?
F7_8 C4_8 F9_8 106.5(5) . . ?
F8_8 C4_8 C1_8 113.4(5) . . ?
F7_8 C4_8 C1_8 110.4(6) . . ?
F9_8 C4_8 C1_8 112.3(6) . . ?
C1_9 O1_9 Al01 152.8(5) . . ?
O1_9 C1_9 C3_9 112.3(6) . . ?
O1_9 C1_9 C4_9 110.6(5) . . ?
C3_9 C1_9 C4_9 110.7(6) . . ?
O1_9 C1_9 C2_9 104.8(6) . . ?
C3_9 C1_9 C2_9 109.0(6) . . ?
C4_9 C1_9 C2_9 109.1(6) . . ?
F2_9 C2_9 F1_9 105.9(7) . . ?
F2_9 C2_9 F3_9 106.7(6) . . ?
F1_9 C2_9 F3_9 106.7(7) . . ?
F2_9 C2_9 C1_9 113.8(7) . . ?
F1_9 C2_9 C1_9 112.2(6) . . ?
F3_9 C2_9 C1_9 111.2(6) . . ?
F6_9 C3_9 F4_9 108.9(9) . . ?
F6_9 C3_9 F5_9 107.5(8) . . ?
F4_9 C3_9 F5_9 109.1(8) . . ?
F6_9 C3_9 C1_9 111.5(7) . . ?
F4_9 C3_9 C1_9 108.8(8) . . ?
F5_9 C3_9 C1_9 111.1(7) . . ?
F9_9 C4_9 F7_9 108.2(6) . . ?
F9_9 C4_9 F8_9 105.7(6) . . ?
F7_9 C4_9 F8_9 108.1(6) . . ?
F9_9 C4_9 C1_9 112.0(6) . . ?
F7_9 C4_9 C1_9 110.7(6) . . ?
F8_9 C4_9 C1_9 112.0(6) . . ?
C1_10 O1_10 Al06 149.3(4) . . ?
O1_10 C1_10 C3_10 108.8(5) . . ?
O1_10 C1_10 C2_10 112.6(5) . . ?
C3_10 C1_10 C2_10 109.8(5) . . ?
O1_10 C1_10 C4_10 108.5(5) . . ?
C3_10 C1_10 C4_10 108.8(6) . . ?
C2_10 C1_10 C4_10 108.2(6) . . ?
F3_10 C2_10 F2_10 108.2(6) . . ?
F3_10 C2_10 F1_10 105.9(5) . . ?
F2_10 C2_10 F1_10 107.9(5) . . ?
F3_10 C2_10 C1_10 110.1(5) . . ?
F2_10 C2_10 C1_10 112.8(5) . . ?
F1_10 C2_10 C1_10 111.7(5) . . ?
F4_10 C3_10 F5_10 107.8(7) . . ?
F4_10 C3_10 F6_10 107.4(6) . . ?
F5_10 C3_10 F6_10 108.0(6) . . ?
F4_10 C3_10 C1_10 111.6(6) . . ?
F5_10 C3_10 C1_10 110.1(6) . . ?
F6_10 C3_10 C1_10 111.8(6) . . ?
F8_10 C4_10 F7_10 107.8(7) . . ?
F8_10 C4_10 F9_10 107.9(8) . . ?
F7_10 C4_10 F9_10 107.9(7) . . ?
F8_10 C4_10 C1_10 112.2(6) . . ?
F7_10 C4_10 C1_10 110.3(7) . . ?
F9_10 C4_10 C1_10 110.6(7) . . ?
C1_11 O1_11 Al01 146.8(7) . . ?
O1_11 C1_11 C4_11 107.2(7) . . ?
O1_11 C1_11 C3_11 110.5(7) . . ?
C4_11 C1_11 C3_11 110.8(7) . . ?
O1_11 C1_11 C2_11 110.8(7) . . ?
C4_11 C1_11 C2_11 108.2(6) . . ?
C3_11 C1_11 C2_11 109.3(7) . . ?
F1_11 C2_11 F3_11 107.7(8) . . ?
F1_11 C2_11 F2_11 108.3(8) . . ?
F3_11 C2_11 F2_11 107.3(7) . . ?
F1_11 C2_11 C1_11 110.2(7) . . ?
F3_11 C2_11 C1_11 110.9(7) . . ?
F2_11 C2_11 C1_11 112.3(7) . . ?
F5_11 C3_11 F6_11 107.3(9) . . ?
F5_11 C3_11 F4_11 107.7(9) . . ?
F6_11 C3_11 F4_11 106.4(9) . . ?
F5_11 C3_11 C1_11 111.7(9) . . ?
F6_11 C3_11 C1_11 113.1(9) . . ?
F4_11 C3_11 C1_11 110.5(7) . . ?
F9_11 C4_11 F7_11 106.2(8) . . ?
F9_11 C4_11 F8_11 107.4(7) . . ?
F7_11 C4_11 F8_11 106.4(7) . . ?
F9_11 C4_11 C1_11 112.3(7) . . ?
F7_11 C4_11 C1_11 111.2(7) . . ?
F8_11 C4_11 C1_11 112.9(7) . . ?
C1_13 O1_13 Al03 147.0(4) . . ?
O1_13 C1_13 C4_13 111.1(5) . . ?
O1_13 C1_13 C3_13 107.7(5) . . ?
C4_13 C1_13 C3_13 108.9(6) . . ?
O1_13 C1_13 C2_13 110.6(5) . . ?
C4_13 C1_13 C2_13 109.1(5) . . ?
C3_13 C1_13 C2_13 109.5(5) . . ?
F3_13 C2_13 F1_13 108.8(6) . . ?
F3_13 C2_13 F2_13 107.8(6) . . ?
F1_13 C2_13 F2_13 106.4(5) . . ?
F3_13 C2_13 C1_13 110.8(5) . . ?
F1_13 C2_13 C1_13 111.2(6) . . ?
F2_13 C2_13 C1_13 111.7(6) . . ?
F4_13 C3_13 F6_13 108.4(7) . . ?
F4_13 C3_13 F5_13 108.1(6) . . ?
F6_13 C3_13 F5_13 108.0(6) . . ?
F4_13 C3_13 C1_13 110.2(6) . . ?
F6_13 C3_13 C1_13 111.7(6) . . ?
F5_13 C3_13 C1_13 110.4(6) . . ?
F7_13 C4_13 F8_13 107.7(7) . . ?
F7_13 C4_13 F9_13 107.2(6) . . ?
F8_13 C4_13 F9_13 107.8(6) . . ?
F7_13 C4_13 C1_13 111.3(6) . . ?
F8_13 C4_13 C1_13 112.3(6) . . ?
F9_13 C4_13 C1_13 110.2(6) . . ?
C1_14 O1_14 Al03 148.4(4) . . ?
O1_14 C1_14 C3_14 108.6(5) . . ?
O1_14 C1_14 C4_14 110.5(5) . . ?
C3_14 C1_14 C4_14 109.1(6) . . ?
O1_14 C1_14 C2_14 110.1(5) . . ?
C3_14 C1_14 C2_14 109.8(6) . . ?
C4_14 C1_14 C2_14 108.6(6) . . ?
F3_14 C2_14 F1_14 109.1(7) . . ?
F3_14 C2_14 F2_14 107.5(7) . . ?
F1_14 C2_14 F2_14 106.7(6) . . ?
F3_14 C2_14 C1_14 111.2(6) . . ?
F1_14 C2_14 C1_14 111.9(6) . . ?
F2_14 C2_14 C1_14 110.2(6) . . ?
F6_14 C3_14 F4_14 106.7(7) . . ?
F6_14 C3_14 F5_14 108.9(6) . . ?
F4_14 C3_14 F5_14 107.4(6) . . ?
F6_14 C3_14 C1_14 112.6(6) . . ?
F4_14 C3_14 C1_14 110.5(6) . . ?
F5_14 C3_14 C1_14 110.5(6) . . ?
F7_14 C4_14 F9_14 107.3(6) . . ?
F7_14 C4_14 F8_14 108.0(6) . . ?
F9_14 C4_14 F8_14 106.4(5) . . ?
F7_14 C4_14 C1_14 111.5(6) . . ?
F9_14 C4_14 C1_14 110.6(5) . . ?
F8_14 C4_14 C1_14 112.8(6) . . ?
C1_15 O1_15 Al02 144.6(10) . . ?
O1_15 C1_15 C4_15 112.4(11) . . ?
O1_15 C1_15 C2_15 100.5(12) . . ?
C4_15 C1_15 C2_15 115.4(13) . . ?
O1_15 C1_15 C3_15 110.5(12) . . ?
C4_15 C1_15 C3_15 109.7(12) . . ?
C2_15 C1_15 C3_15 108.1(13) . . ?
F1_15 C2_15 F2_15 108.9(18) . . ?
F1_15 C2_15 F3_15 110(2) . . ?
F2_15 C2_15 F3_15 107.3(14) . . ?
F1_15 C2_15 C1_15 112.2(19) . . ?
F2_15 C2_15 C1_15 113.1(15) . . ?
F3_15 C2_15 C1_15 105.3(14) . . ?
F4_15 C3_15 F6_15 107.6(19) . . ?
F4_15 C3_15 F5_15 107.2(18) . . ?
F6_15 C3_15 F5_15 108.8(14) . . ?
F4_15 C3_15 C1_15 110.4(19) . . ?
F6_15 C3_15 C1_15 111.7(14) . . ?
F5_15 C3_15 C1_15 111.0(13) . . ?
F9_15 C4_15 F7_15 106.4(11) . . ?
F9_15 C4_15 F8_15 107.6(11) . . ?
F7_15 C4_15 F8_15 108.1(10) . . ?
F9_15 C4_15 C1_15 110.7(10) . . ?
F7_15 C4_15 C1_15 111.0(11) . . ?
F8_15 C4_15 C1_15 112.7(12) . . ?
C1_16 O1_16 Al06 149.1(4) . . ?
O1_16 C1_16 C3_16 109.4(6) . . ?
O1_16 C1_16 C4_16 109.4(6) . . ?
C3_16 C1_16 C4_16 110.4(6) . . ?
O1_16 C1_16 C2_16 110.9(6) . . ?
C3_16 C1_16 C2_16 109.0(6) . . ?
C4_16 C1_16 C2_16 107.8(6) . . ?
F1_16 C2_16 F2_16 108.2(6) . . ?
F1_16 C2_16 F3_16 107.4(7) . . ?
F2_16 C2_16 F3_16 107.3(7) . . ?
F1_16 C2_16 C1_16 111.3(7) . . ?
F2_16 C2_16 C1_16 111.6(7) . . ?
F3_16 C2_16 C1_16 110.8(6) . . ?
F6_16 C3_16 F5_16 106.2(8) . . ?
F6_16 C3_16 F4_16 109.0(7) . . ?
F5_16 C3_16 F4_16 108.8(7) . . ?
F6_16 C3_16 C1_16 114.1(7) . . ?
F5_16 C3_16 C1_16 110.4(7) . . ?
F4_16 C3_16 C1_16 108.2(7) . . ?
F9_16 C4_16 F8_16 108.2(8) . . ?
F9_16 C4_16 F7_16 111.5(9) . . ?
F8_16 C4_16 F7_16 108.2(8) . . ?
F9_16 C4_16 C1_16 109.3(7) . . ?
F8_16 C4_16 C1_16 111.5(8) . . ?
F7_16 C4_16 C1_16 108.1(7) . . ?
C1_17 O1_17 Al02 148.2(14) . . ?
O1_17 C1_17 C2_17 108.9(11) . . ?
O1_17 C1_17 C4_17 111.9(11) . . ?
C2_17 C1_17 C4_17 110.0(9) . . ?
O1_17 C1_17 C3_17 109.4(10) . . ?
C2_17 C1_17 C3_17 108.7(8) . . ?
C4_17 C1_17 C3_17 107.9(10) . . ?
F3_17 C2_17 F1_17 107.9(11) . . ?
F3_17 C2_17 F2_17 107.1(12) . . ?
F1_17 C2_17 F2_17 102.7(11) . . ?
F3_17 C2_17 C1_17 112.9(9) . . ?
F1_17 C2_17 C1_17 111.2(9) . . ?
F2_17 C2_17 C1_17 114.4(11) . . ?
F6_17 C3_17 F4_17 111.1(10) . . ?
F6_17 C3_17 F5_17 107.5(11) . . ?
F4_17 C3_17 F5_17 103.8(11) . . ?
F6_17 C3_17 C1_17 115.0(11) . . ?
F4_17 C3_17 C1_17 109.7(9) . . ?
F5_17 C3_17 C1_17 109.0(10) . . ?
F9_17 C4_17 F8_17 109.7(11) . . ?
F9_17 C4_17 F7_17 103.2(13) . . ?
F8_17 C4_17 F7_17 107.9(14) . . ?
F9_17 C4_17 C1_17 112.9(11) . . ?
F8_17 C4_17 C1_17 110.8(10) . . ?
F7_17 C4_17 C1_17 112.0(12) . . ?
C1_19 O1_19 Al03 145(2) . . ?
O1_19 C1_19 C4_19 111.5(14) . . ?
O1_19 C1_19 C3_19 112.0(16) . . ?
C4_19 C1_19 C3_19 109.0(11) . . ?
O1_19 C1_19 C2_19 106.4(14) . . ?
C4_19 C1_19 C2_19 108.0(11) . . ?
C3_19 C1_19 C2_19 109.8(11) . . ?
F1_19 C2_19 F2_19 107.3(15) . . ?
F1_19 C2_19 F3_19 107.3(13) . . ?
F2_19 C2_19 F3_19 107.1(16) . . ?
F1_19 C2_19 C1_19 110.7(11) . . ?
F2_19 C2_19 C1_19 114.2(17) . . ?
F3_19 C2_19 C1_19 109.9(11) . . ?
F4_19 C3_19 F6_19 109.5(17) . . ?
F4_19 C3_19 F5_19 107.9(12) . . ?
F6_19 C3_19 F5_19 108.4(16) . . ?
F4_19 C3_19 C1_19 110.5(11) . . ?
F6_19 C3_19 C1_19 111.2(16) . . ?
F5_19 C3_19 C1_19 109.3(11) . . ?
F7_19 C4_19 F9_19 107.8(12) . . ?
F7_19 C4_19 F8_19 108.7(16) . . ?
F9_19 C4_19 F8_19 108.8(17) . . ?
F7_19 C4_19 C1_19 110.8(11) . . ?
F9_19 C4_19 C1_19 109.7(11) . . ?
F8_19 C4_19 C1_19 111.0(16) . . ?
C1_20 O1_20 Al03 146.1(4) . . ?
O1_20 C1_20 C3_20 111.5(5) . . ?
O1_20 C1_20 C2_20 107.7(5) . . ?
C3_20 C1_20 C2_20 109.8(6) . . ?
O1_20 C1_20 C4_20 110.8(5) . . ?
C3_20 C1_20 C4_20 109.6(6) . . ?
C2_20 C1_20 C4_20 107.4(6) . . ?
F3_20 C2_20 F1_20 109.0(7) . . ?
F3_20 C2_20 F2_20 106.1(7) . . ?
F1_20 C2_20 F2_20 108.4(7) . . ?
F3_20 C2_20 C1_20 110.0(6) . . ?
F1_20 C2_20 C1_20 110.6(7) . . ?
F2_20 C2_20 C1_20 112.6(7) . . ?
F4_20 C3_20 F6_20 106.7(6) . . ?
F4_20 C3_20 F5_20 108.3(6) . . ?
F6_20 C3_20 F5_20 108.5(6) . . ?
F4_20 C3_20 C1_20 110.3(6) . . ?
F6_20 C3_20 C1_20 112.6(6) . . ?
F5_20 C3_20 C1_20 110.4(6) . . ?
F9_20 C4_20 F7_20 108.9(6) . . ?
F9_20 C4_20 F8_20 107.9(6) . . ?
F7_20 C4_20 F8_20 107.5(6) . . ?
F9_20 C4_20 C1_20 111.0(6) . . ?
F7_20 C4_20 C1_20 110.0(5) . . ?
F8_20 C4_20 C1_20 111.5(6) . . ?
C1_21 O1_21 Al02 148.5(10) . . ?
O1_21 C1_21 C3_21 112.8(11) . . ?
O1_21 C1_21 C4_21 110.2(12) . . ?
C3_21 C1_21 C4_21 116.3(12) . . ?
O1_21 C1_21 C2_21 109.8(11) . . ?
C3_21 C1_21 C2_21 110.2(11) . . ?
C4_21 C1_21 C2_21 96.3(11) . . ?
F3_21 C2_21 F2_21 107.6(12) . . ?
F3_21 C2_21 F1_21 109.4(12) . . ?
F2_21 C2_21 F1_21 108.6(11) . . ?
F3_21 C2_21 C1_21 108.7(11) . . ?
F2_21 C2_21 C1_21 112.1(11) . . ?
F1_21 C2_21 C1_21 110.3(11) . . ?
F4_21 C3_21 F6_21 106.0(12) . . ?
F4_21 C3_21 F5_21 106.3(17) . . ?
F6_21 C3_21 F5_21 107.3(14) . . ?
F4_21 C3_21 C1_21 112.0(12) . . ?
F6_21 C3_21 C1_21 116.0(13) . . ?
F5_21 C3_21 C1_21 108.9(15) . . ?
F7_21 C4_21 F9_21 111.2(19) . . ?
F7_21 C4_21 F8_21 109.2(14) . . ?
F9_21 C4_21 F8_21 109.8(18) . . ?
F7_21 C4_21 C1_21 111.5(13) . . ?
F9_21 C4_21 C1_21 109.1(19) . . ?
F8_21 C4_21 C1_21 105.9(12) . . ?
C1_22 O1_22 Al02 146.5(17) . . ?
O1_22 C1_22 C2_22 112.2(13) . . ?
O1_22 C1_22 C3_22 109.8(13) . . ?
C2_22 C1_22 C3_22 110.4(10) . . ?
O1_22 C1_22 C4_22 107.0(12) . . ?
C2_22 C1_22 C4_22 109.8(9) . . ?
C3_22 C1_22 C4_22 107.4(10) . . ?
F3_22 C2_22 F2_22 107.3(11) . . ?
F3_22 C2_22 F1_22 104.2(12) . . ?
F2_22 C2_22 F1_22 107.0(12) . . ?
F3_22 C2_22 C1_22 112.6(9) . . ?
F2_22 C2_22 C1_22 115.6(11) . . ?
F1_22 C2_22 C1_22 109.4(10) . . ?
F4_22 C3_22 F6_22 110.0(11) . . ?
F4_22 C3_22 F5_22 108.1(11) . . ?
F6_22 C3_22 F5_22 105.2(10) . . ?
F4_22 C3_22 C1_22 113.5(10) . . ?
F6_22 C3_22 C1_22 113.7(10) . . ?
F5_22 C3_22 C1_22 105.8(9) . . ?
F9_22 C4_22 F8_22 110.1(11) . . ?
F9_22 C4_22 F7_22 108.8(12) . . ?
F8_22 C4_22 F7_22 104.7(12) . . ?
F9_22 C4_22 C1_22 112.4(11) . . ?
F8_22 C4_22 C1_22 112.5(10) . . ?
F7_22 C4_22 C1_22 107.9(11) . . ?
C1_23 O1_23 Al06 160.4(8) . . ?
O1_23 C1_23 C4_23 110.6(6) . . ?
O1_23 C1_23 C2_23 110.4(6) . . ?
C4_23 C1_23 C2_23 112.0(6) . . ?
O1_23 C1_23 C3_23 104.7(6) . . ?
C4_23 C1_23 C3_23 109.6(6) . . ?
C2_23 C1_23 C3_23 109.3(6) . . ?
F2_23 C2_23 F1_23 107.1(8) . . ?
F2_23 C2_23 F3_23 107.5(7) . . ?
F1_23 C2_23 F3_23 108.6(9) . . ?
F2_23 C2_23 C1_23 112.6(8) . . ?
F1_23 C2_23 C1_23 110.1(6) . . ?
F3_23 C2_23 C1_23 110.8(7) . . ?
F4_23 C3_23 F5_23 108.8(6) . . ?
F4_23 C3_23 F6_23 107.9(7) . . ?
F5_23 C3_23 F6_23 106.7(7) . . ?
F4_23 C3_23 C1_23 110.6(6) . . ?
F5_23 C3_23 C1_23 111.9(6) . . ?
F6_23 C3_23 C1_23 110.8(6) . . ?
F8_23 C4_23 F7_23 106.8(8) . . ?
F8_23 C4_23 F9_23 108.3(7) . . ?
F7_23 C4_23 F9_23 108.2(6) . . ?
F8_23 C4_23 C1_23 112.0(6) . . ?
F7_23 C4_23 C1_23 113.3(6) . . ?
F9_23 C4_23 C1_23 108.1(7) . . ?
F1_24 C1_24 C6_24 121.0(12) . . ?
F1_24 C1_24 C2_24 119.2(12) . . ?
C6_24 C1_24 C2_24 119.7(11) . . ?
F2_24 C2_24 C3_24 121.8(12) . . ?
F2_24 C2_24 C1_24 117.5(12) . . ?
C3_24 C2_24 C1_24 120.7(11) . . ?
C4_24 C3_24 C2_24 119.2(11) . . ?
C4_24 C3_24 H3_24 120.4 . . ?
C2_24 C3_24 H3_24 120.4 . . ?
C3_24 C4_24 C5_24 120.4(11) . . ?
C3_24 C4_24 H4_24 119.8 . . ?
C5_24 C4_24 H4_24 119.8 . . ?
C6_24 C5_24 C4_24 119.0(12) . . ?
C6_24 C5_24 H5_24 120.5 . . ?
C4_24 C5_24 H5_24 120.5 . . ?
C1_24 C6_24 C5_24 120.9(13) . . ?
C1_24 C6_24 H6_24 119.6 . . ?
C5_24 C6_24 H6_24 119.6 . . ?
C1_25 O1_25 Al04 148.7(4) . . ?
O1_25 C1_25 C2_25 112.1(5) . . ?
O1_25 C1_25 C3_25 108.6(5) . . ?
C2_25 C1_25 C3_25 108.7(5) . . ?
O1_25 C1_25 C4_25 109.8(5) . . ?
C2_25 C1_25 C4_25 108.6(5) . . ?
C3_25 C1_25 C4_25 109.0(5) . . ?
F1_25 C2_25 F2_25 107.9(5) . . ?
F1_25 C2_25 F3_25 107.4(5) . . ?
F2_25 C2_25 F3_25 107.3(5) . . ?
F1_25 C2_25 C1_25 111.5(5) . . ?
F2_25 C2_25 C1_25 113.3(5) . . ?
F3_25 C2_25 C1_25 109.3(5) . . ?
F4_25 C3_25 F6_25 108.0(5) . . ?
F4_25 C3_25 F5_25 107.2(5) . . ?
F6_25 C3_25 F5_25 108.0(5) . . ?
F4_25 C3_25 C1_25 110.1(5) . . ?
F6_25 C3_25 C1_25 113.5(5) . . ?
F5_25 C3_25 C1_25 109.9(5) . . ?
F9_25 C4_25 F7_25 108.1(5) . . ?
F9_25 C4_25 F8_25 108.3(5) . . ?
F7_25 C4_25 F8_25 108.0(5) . . ?
F9_25 C4_25 C1_25 110.0(5) . . ?
F7_25 C4_25 C1_25 110.4(5) . . ?
F8_25 C4_25 C1_25 111.8(5) . . ?
F1_26 C1_26 C2_26 120.1(9) . . ?
F1_26 C1_26 C6_26 121.0(10) . . ?
C2_26 C1_26 C6_26 118.9(8) . . ?
F2_26 C2_26 C1_26 118.1(9) . . ?
F2_26 C2_26 C3_26 121.1(10) . . ?
C1_26 C2_26 C3_26 120.9(8) . . ?
C4_26 C3_26 C2_26 119.2(10) . . ?
C4_26 C3_26 H3_26 120.4 . . ?
C2_26 C3_26 H3_26 120.4 . . ?
C5_26 C4_26 C3_26 121.3(10) . . ?
C5_26 C4_26 H4_26 119.3 . . ?
C3_26 C4_26 H4_26 119.3 . . ?
C4_26 C5_26 C6_26 119.8(10) . . ?
C4_26 C5_26 H5_26 120.1 . . ?
C6_26 C5_26 H5_26 120.1 . . ?
C1_26 C6_26 C5_26 119.9(9) . . ?
C1_26 C6_26 H6_26 120.0 . . ?
C5_26 C6_26 H6_26 120.0 . . ?
F1_27 C1_27 C2_27 120.8(12) . . ?
F1_27 C1_27 C6_27 115.6(12) . . ?
C2_27 C1_27 C6_27 123.6(11) . . ?
F2_27 C2_27 C1_27 126.8(14) . . ?
F2_27 C2_27 C3_27 114.6(14) . . ?
C1_27 C2_27 C3_27 118.5(12) . . ?
C4_27 C3_27 C2_27 119.5(15) . . ?
C4_27 C3_27 H3_27 120.2 . . ?
C2_27 C3_27 H3_27 120.2 . . ?
C3_27 C4_27 C5_27 118.9(15) . . ?
C3_27 C4_27 H4_27 120.6 . . ?
C5_27 C4_27 H4_27 120.6 . . ?
C6_27 C5_27 C4_27 125.5(14) . . ?
C6_27 C5_27 H5_27 117.2 . . ?
C4_27 C5_27 H5_27 117.2 . . ?
C5_27 C6_27 C1_27 113.8(12) . . ?
C5_27 C6_27 H6_27 123.1 . . ?
C1_27 C6_27 H6_27 123.1 . . ?
C1_28 O1_28 Al04 151(3) . . ?
O1_28 C1_28 C3_28 111(2) . . ?
O1_28 C1_28 C4_28 110.8(19) . . ?
C3_28 C1_28 C4_28 110.1(11) . . ?
O1_28 C1_28 C2_28 107.1(19) . . ?
C3_28 C1_28 C2_28 107.6(11) . . ?
C4_28 C1_28 C2_28 110.1(11) . . ?
F3_28 C2_28 F2_28 108.3(17) . . ?
F3_28 C2_28 F1_28 109.5(15) . . ?
F2_28 C2_28 F1_28 106.4(11) . . ?
F3_28 C2_28 C1_28 110.1(16) . . ?
F2_28 C2_28 C1_28 112.4(11) . . ?
F1_28 C2_28 C1_28 110.1(10) . . ?
F5_28 C3_28 F6_28 107.9(18) . . ?
F5_28 C3_28 F4_28 105.3(17) . . ?
F6_28 C3_28 F4_28 106.5(15) . . ?
F5_28 C3_28 C1_28 113.4(15) . . ?
F6_28 C3_28 C1_28 112.8(12) . . ?
F4_28 C3_28 C1_28 110.4(14) . . ?
F8_28 C4_28 F7_28 107.5(18) . . ?
F8_28 C4_28 F9_28 107(2) . . ?
F7_28 C4_28 F9_28 107.0(16) . . ?
F8_28 C4_28 C1_28 112.7(18) . . ?
F7_28 C4_28 C1_28 112.1(11) . . ?
F9_28 C4_28 C1_28 110.3(18) . . ?
C1_29 O1_29 Al04 149(3) . . ?
O1_29 C1_29 C4_29 111.4(17) . . ?
O1_29 C1_29 C3_29 109.9(17) . . ?
C4_29 C1_29 C3_29 109.0(10) . . ?
O1_29 C1_29 C2_29 107.0(17) . . ?
C4_29 C1_29 C2_29 110.5(10) . . ?
C3_29 C1_29 C2_29 109.1(10) . . ?
F3_29 C2_29 F1_29 108.7(15) . . ?
F3_29 C2_29 F2_29 107.2(15) . . ?
F1_29 C2_29 F2_29 108.3(15) . . ?
F3_29 C2_29 C1_29 111.2(15) . . ?
F1_29 C2_29 C1_29 109.5(12) . . ?
F2_29 C2_29 C1_29 111.7(10) . . ?
F4_29 C3_29 F6_29 108.3(17) . . ?
F4_29 C3_29 F5_29 107.3(14) . . ?
F6_29 C3_29 F5_29 106.9(15) . . ?
F4_29 C3_29 C1_29 112.0(15) . . ?
F6_29 C3_29 C1_29 111.5(15) . . ?
F5_29 C3_29 C1_29 110.5(10) . . ?
F7_29 C4_29 F8_29 107.7(10) . . ?
F7_29 C4_29 F9_29 107.4(12) . . ?
F8_29 C4_29 F9_29 107.1(13) . . ?
F7_29 C4_29 C1_29 112.4(10) . . ?
F8_29 C4_29 C1_29 111.3(10) . . ?
F9_29 C4_29 C1_29 110.6(12) . . ?
C1_30 O1_30 Al05 147.3(4) . . ?
O1_30 C1_30 C3_30 107.2(5) . . ?
O1_30 C1_30 C4_30 110.7(5) . . ?
C3_30 C1_30 C4_30 109.2(5) . . ?
O1_30 C1_30 C2_30 111.3(4) . . ?
C3_30 C1_30 C2_30 109.4(5) . . ?
C4_30 C1_30 C2_30 109.1(5) . . ?
F3_30 C2_30 F1_30 108.3(5) . . ?
F3_30 C2_30 F2_30 108.9(5) . . ?
F1_30 C2_30 F2_30 106.6(5) . . ?
F3_30 C2_30 C1_30 110.3(5) . . ?
F1_30 C2_30 C1_30 110.6(5) . . ?
F2_30 C2_30 C1_30 111.9(5) . . ?
F5_30 C3_30 F6_30 107.9(5) . . ?
F5_30 C3_30 F4_30 106.7(5) . . ?
F6_30 C3_30 F4_30 106.6(5) . . ?
F5_30 C3_30 C1_30 111.3(5) . . ?
F6_30 C3_30 C1_30 112.6(5) . . ?
F4_30 C3_30 C1_30 111.3(5) . . ?
F9_30 C4_30 F8_30 108.3(5) . . ?
F9_30 C4_30 F7_30 107.4(5) . . ?
F8_30 C4_30 F7_30 106.6(5) . . ?
F9_30 C4_30 C1_30 110.7(5) . . ?
F8_30 C4_30 C1_30 112.6(5) . . ?
F7_30 C4_30 C1_30 111.1(5) . . ?
C1_18 O1_18 Al06 151.8(5) . . ?
O1_18 C1_18 C4_18 111.2(7) . . ?
O1_18 C1_18 C2_18 107.9(6) . . ?
C4_18 C1_18 C2_18 108.1(6) . . ?
O1_18 C1_18 C3_18 111.9(6) . . ?
C4_18 C1_18 C3_18 108.7(6) . . ?
C2_18 C1_18 C3_18 108.9(6) . . ?
F3_18 C2_18 F2_18 106.3(8) . . ?
F3_18 C2_18 F1_18 106.9(7) . . ?
F2_18 C2_18 F1_18 107.2(7) . . ?
F3_18 C2_18 C1_18 112.5(7) . . ?
F2_18 C2_18 C1_18 112.6(6) . . ?
F1_18 C2_18 C1_18 110.9(7) . . ?
F4_18 C3_18 F6_18 107.1(6) . . ?
F4_18 C3_18 F5_18 106.6(7) . . ?
F6_18 C3_18 F5_18 107.4(6) . . ?
F4_18 C3_18 C1_18 110.5(6) . . ?
F6_18 C3_18 C1_18 113.3(6) . . ?
F5_18 C3_18 C1_18 111.6(6) . . ?
F8_18 C4_18 F7_18 108.1(7) . . ?
F8_18 C4_18 F9_18 107.0(7) . . ?
F7_18 C4_18 F9_18 107.0(7) . . ?
F8_18 C4_18 C1_18 113.7(6) . . ?
F7_18 C4_18 C1_18 110.1(7) . . ?
F9_18 C4_18 C1_18 110.6(6) . . ?
C1_31 O1_31 Al03 150(3) . . ?
O1_31 C1_31 C2_31 111(2) . . ?
O1_31 C1_31 C4_31 108(2) . . ?
C2_31 C1_31 C4_31 110.2(13) . . ?
O1_31 C1_31 C3_31 109.5(19) . . ?
C2_31 C1_31 C3_31 108.9(13) . . ?
C4_31 C1_31 C3_31 108.5(14) . . ?
F1_31 C2_31 F2_31 108(2) . . ?
F1_31 C2_31 F3_31 109.8(15) . . ?
F2_31 C2_31 F3_31 106(2) . . ?
F1_31 C2_31 C1_31 109.3(14) . . ?
F2_31 C2_31 C1_31 113(2) . . ?
F3_31 C2_31 C1_31 110.9(14) . . ?
F4_31 C3_31 F5_31 104.7(16) . . ?
F4_31 C3_31 F6_31 110(2) . . ?
F5_31 C3_31 F6_31 108(2) . . ?
F4_31 C3_31 C1_31 111.2(15) . . ?
F5_31 C3_31 C1_31 111.4(13) . . ?
F6_31 C3_31 C1_31 111.3(19) . . ?
F7_31 C4_31 F8_31 108(2) . . ?
F7_31 C4_31 F9_31 109.8(17) . . ?
F8_31 C4_31 F9_31 106(2) . . ?
F7_31 C4_31 C1_31 111.3(14) . . ?
F8_31 C4_31 C1_31 112(2) . . ?
F9_31 C4_31 C1_31 108.9(14) . . ?
C1_32 O1_32 Al02 151(3) . . ?
O1_32 C1_32 C2_32 110(2) . . ?
O1_32 C1_32 C4_32 114(2) . . ?
C2_32 C1_32 C4_32 110.6(13) . . ?
O1_32 C1_32 C3_32 110(2) . . ?
C2_32 C1_32 C3_32 107.3(14) . . ?
C4_32 C1_32 C3_32 103.9(13) . . ?
F1_32 C2_32 F2_32 106.3(18) . . ?
F1_32 C2_32 F3_32 112.2(18) . . ?
F2_32 C2_32 F3_32 114(2) . . ?
F1_32 C2_32 C1_32 109.1(15) . . ?
F2_32 C2_32 C1_32 109.7(17) . . ?
F3_32 C2_32 C1_32 105.0(14) . . ?
F5_32 C3_32 F6_32 104.2(16) . . ?
F5_32 C3_32 F4_32 114.9(19) . . ?
F6_32 C3_32 F4_32 113.7(19) . . ?
F5_32 C3_32 C1_32 110.1(15) . . ?
F6_32 C3_32 C1_32 109.5(16) . . ?
F4_32 C3_32 C1_32 104.4(15) . . ?
F7_32 C4_32 F8_32 112.0(14) . . ?
F7_32 C4_32 F9_32 102.8(15) . . ?
F8_32 C4_32 F9_32 106.8(16) . . ?
F7_32 C4_32 C1_32 109.3(13) . . ?
F8_32 C4_32 C1_32 112.8(14) . . ?
F9_32 C4_32 C1_32 112.7(14) . . ?
C1_33 O1_33 Al02 145(2) . . ?
O1_33 C1_33 C2_33 109.9(18) . . ?
O1_33 C1_33 C4_33 112.3(15) . . ?
C2_33 C1_33 C4_33 110.1(13) . . ?
O1_33 C1_33 C3_33 108.2(17) . . ?
C2_33 C1_33 C3_33 105.1(13) . . ?
C4_33 C1_33 C3_33 111.1(13) . . ?
F3_33 C2_33 F2_33 109.2(14) . . ?
F3_33 C2_33 F1_33 106.4(18) . . ?
F2_33 C2_33 F1_33 104(2) . . ?
F3_33 C2_33 C1_33 114.4(13) . . ?
F2_33 C2_33 C1_33 113.5(14) . . ?
F1_33 C2_33 C1_33 108.6(18) . . ?
F4_33 C3_33 F6_33 107(2) . . ?
F4_33 C3_33 F5_33 111.5(19) . . ?
F6_33 C3_33 F5_33 111.6(19) . . ?
F4_33 C3_33 C1_33 109.4(15) . . ?
F6_33 C3_33 C1_33 109.9(19) . . ?
F5_33 C3_33 C1_33 107.1(15) . . ?
F9_33 C4_33 F8_33 107.4(14) . . ?
F9_33 C4_33 F7_33 111.2(16) . . ?
F8_33 C4_33 F7_33 111.5(15) . . ?
F9_33 C4_33 C1_33 110.1(13) . . ?
F8_33 C4_33 C1_33 111.7(13) . . ?
F7_33 C4_33 C1_33 105.0(14) . . ?
F1_34 C1_34 C6_34 123(3) . . ?
F1_34 C1_34 C2_34 117(3) . . ?
C6_34 C1_34 C2_34 120(2) . . ?
F2_34 C2_34 C1_34 116(2) . . ?
F2_34 C2_34 C3_34 123(3) . . ?
C1_34 C2_34 C3_34 121(2) . . ?
C2_34 C3_34 C4_34 119(2) . . ?
C2_34 C3_34 H3_34 120.7 . . ?
C4_34 C3_34 H3_34 120.8 . . ?
C5_34 C4_34 C3_34 121(2) . . ?
C5_34 C4_34 H4_34 119.7 . . ?
C3_34 C4_34 H4_34 119.7 . . ?
C4_34 C5_34 C6_34 120(2) . . ?
C4_34 C5_34 H5_34 120.1 . . ?
C6_34 C5_34 H5_34 120.1 . . ?
C1_34 C6_34 C5_34 120(2) . . ?
C1_34 C6_34 H6_34 119.8 . . ?
C5_34 C6_34 H6_34 119.8 . . ?
C1_35 O1_35 Al02 147.8(10) . . ?
O1_35 C1_35 C4_35 106.3(11) . . ?
O1_35 C1_35 C2_35 108.1(11) . . ?
C4_35 C1_35 C2_35 121.4(12) . . ?
O1_35 C1_35 C3_35 107.6(11) . . ?
C4_35 C1_35 C3_35 104.9(12) . . ?
C2_35 C1_35 C3_35 107.9(11) . . ?
F3_35 C2_35 F1_35 106.2(12) . . ?
F3_35 C2_35 F2_35 106.2(11) . . ?
F1_35 C2_35 F2_35 105.8(11) . . ?
F3_35 C2_35 C1_35 112.9(11) . . ?
F1_35 C2_35 C1_35 112.0(11) . . ?
F2_35 C2_35 C1_35 113.1(12) . . ?
F4_35 C3_35 F6_35 107.3(13) . . ?
F4_35 C3_35 F5_35 107.8(15) . . ?
F6_35 C3_35 F5_35 108.7(13) . . ?
F4_35 C3_35 C1_35 110.6(11) . . ?
F6_35 C3_35 C1_35 110.5(11) . . ?
F5_35 C3_35 C1_35 111.7(14) . . ?
F9_35 C4_35 F8_35 107.7(18) . . ?
F9_35 C4_35 F7_35 104.3(18) . . ?
F8_35 C4_35 F7_35 105.2(14) . . ?
F9_35 C4_35 C1_35 111.7(18) . . ?
F8_35 C4_35 C1_35 117.0(13) . . ?
F7_35 C4_35 C1_35 109.9(13) . . ?
C1_36 O1_36 Al05 152(4) . . ?
O1_36 C1_36 C3_36 110(3) . . ?
O1_36 C1_36 C2_36 109(3) . . ?
C3_36 C1_36 C2_36 111.2(18) . . ?
O1_36 C1_36 C4_36 109(3) . . ?
C3_36 C1_36 C4_36 108.6(17) . . ?
C2_36 C1_36 C4_36 109.0(17) . . ?
F2_36 C2_36 F1_36 108(3) . . ?
F2_36 C2_36 F3_36 108(2) . . ?
F1_36 C2_36 F3_36 108(3) . . ?
F2_36 C2_36 C1_36 113(2) . . ?
F1_36 C2_36 C1_36 111(3) . . ?
F3_36 C2_36 C1_36 110.1(19) . . ?
F6_36 C3_36 F4_36 109(2) . . ?
F6_36 C3_36 F5_36 107(3) . . ?
F4_36 C3_36 F5_36 106(3) . . ?
F6_36 C3_36 C1_36 113(2) . . ?
F4_36 C3_36 C1_36 110.6(19) . . ?
F5_36 C3_36 C1_36 110(3) . . ?
F8_36 C4_36 F9_36 109(2) . . ?
F8_36 C4_36 F7_36 108(3) . . ?
F9_36 C4_36 F7_36 108(3) . . ?
F8_36 C4_36 C1_36 111(2) . . ?
F9_36 C4_36 C1_36 109.6(19) . . ?
F7_36 C4_36 C1_36 111(3) . . ?
C1_37 O1_37 Al05 150(4) . . ?
O1_37 C1_37 C4_37 108(2) . . ?
O1_37 C1_37 C3_37 108(2) . . ?
C4_37 C1_37 C3_37 110.6(16) . . ?
O1_37 C1_37 C2_37 109(2) . . ?
C4_37 C1_37 C2_37 110.9(16) . . ?
C3_37 C1_37 C2_37 109.7(16) . . ?
F3_37 C2_37 F1_37 109(2) . . ?
F3_37 C2_37 F2_37 109(3) . . ?
F1_37 C2_37 F2_37 105(2) . . ?
F3_37 C2_37 C1_37 111(2) . . ?
F1_37 C2_37 C1_37 111.1(17) . . ?
F2_37 C2_37 C1_37 112(2) . . ?
F5_37 C3_37 F4_37 107(2) . . ?
F5_37 C3_37 F6_37 107(2) . . ?
F4_37 C3_37 F6_37 107(3) . . ?
F5_37 C3_37 C1_37 111.9(17) . . ?
F4_37 C3_37 C1_37 110(2) . . ?
F6_37 C3_37 C1_37 113(2) . . ?
F9_37 C4_37 F8_37 108(3) . . ?
F9_37 C4_37 F7_37 108(2) . . ?
F8_37 C4_37 F7_37 105(2) . . ?
F9_37 C4_37 C1_37 112(2) . . ?
F8_37 C4_37 C1_37 112(2) . . ?
F7_37 C4_37 C1_37 111.4(17) . . ?
C1_38 O1_38 Al01 150(3) . . ?
O1_38 C1_38 C2_38 112(2) . . ?
O1_38 C1_38 C3_38 109(2) . . ?
C2_38 C1_38 C3_38 108.8(19) . . ?
O1_38 C1_38 C4_38 109(2) . . ?
C2_38 C1_38 C4_38 108.4(17) . . ?
C3_38 C1_38 C4_38 109.2(18) . . ?
F3_38 C2_38 F1_38 106(3) . . ?
F3_38 C2_38 F2_38 110(3) . . ?
F1_38 C2_38 F2_38 106(2) . . ?
F3_38 C2_38 C1_38 111(2) . . ?
F1_38 C2_38 C1_38 111(2) . . ?
F2_38 C2_38 C1_38 112(2) . . ?
F4_38 C3_38 F5_38 110(3) . . ?
F4_38 C3_38 F6_38 108(3) . . ?
F5_38 C3_38 F6_38 107(3) . . ?
F4_38 C3_38 C1_38 110(2) . . ?
F5_38 C3_38 C1_38 110(3) . . ?
F6_38 C3_38 C1_38 112(3) . . ?
F8_38 C4_38 F9_38 109(3) . . ?
F8_38 C4_38 F7_38 107(2) . . ?
F9_38 C4_38 F7_38 108(3) . . ?
F8_38 C4_38 C1_38 112(2) . . ?
F9_38 C4_38 C1_38 111(2) . . ?
F7_38 C4_38 C1_38 110(2) . . ?
N2_40 Mg1_40 N4_40 176.8(2) . . ?
N2_40 Mg1_40 N3_40 88.6(2) . . ?
N4_40 Mg1_40 N3_40 90.7(2) . . ?
N2_40 Mg1_40 N5_40 88.1(2) . . ?
N4_40 Mg1_40 N5_40 88.8(2) . . ?
N3_40 Mg1_40 N5_40 91.8(2) . . ?
N2_40 Mg1_40 N6_40 92.4(2) . . ?
N4_40 Mg1_40 N6_40 88.3(2) . . ?
N3_40 Mg1_40 N6_40 177.7(2) . . ?
N5_40 Mg1_40 N6_40 90.3(2) . . ?
N2_40 Mg1_40 N1_40 91.6(2) . . ?
N4_40 Mg1_40 N1_40 91.6(2) . . ?
N3_40 Mg1_40 N1_40 89.5(2) . . ?
N5_40 Mg1_40 N1_40 178.6(2) . . ?
N6_40 Mg1_40 N1_40 88.3(2) . . ?
C1_40 N1_40 Mg1_40 175.6(6) . . ?
N1_40 C1_40 C2_40 178.4(8) . . ?
C5_40 N2_40 Mg1_40 178.5(5) . . ?
C1_40 C2_40 H2A_40 109.5 . . ?
C1_40 C2_40 H2B_40 109.5 . . ?
H2A_40 C2_40 H2B_40 109.5 . . ?
C1_40 C2_40 H2C_40 109.5 . . ?
H2A_40 C2_40 H2C_40 109.5 . . ?
H2B_40 C2_40 H2C_40 109.5 . . ?
C3_40 N3_40 Mg1_40 176.7(6) . . ?
N3_40 C3_40 C4_40 178.2(8) . . ?
C7_40 N4_40 Mg1_40 175.2(6) . . ?
C3_40 C4_40 H4A_40 109.5 . . ?
C3_40 C4_40 H4B_40 109.5 . . ?
H4A_40 C4_40 H4B_40 109.5 . . ?
C3_40 C4_40 H4C_40 109.5 . . ?
H4A_40 C4_40 H4C_40 109.5 . . ?
H4B_40 C4_40 H4C_40 109.5 . . ?
C9_40 N5_40 Mg1_40 175.1(5) . . ?
N2_40 C5_40 C6_40 178.8(7) . . ?
C11_40 N6_40 Mg1_40 175.1(6) . . ?
N4_40 C7_40 C8_40 179.5(7) . . ?
C7_40 C8_40 H8A_40 109.5 . . ?
C7_40 C8_40 H8B_40 109.5 . . ?
H8A_40 C8_40 H8B_40 109.5 . . ?
C7_40 C8_40 H8C_40 109.5 . . ?
H8A_40 C8_40 H8C_40 109.5 . . ?
H8B_40 C8_40 H8C_40 109.5 . . ?
N5_40 C9_40 C10_40 178.7(7) . . ?
C9_40 C10_40 H10A_40 109.5 . . ?
C9_40 C10_40 H10B_40 109.5 . . ?
H10A_40 C10_40 H10B_40 109.5 . . ?
C9_40 C10_40 H10C_40 109.5 . . ?
H10A_40 C10_40 H10C_40 109.5 . . ?
H10B_40 C10_40 H10C_40 109.5 . . ?
N6_40 C11_40 C12_40 178.5(8) . . ?
C11_40 C12_40 H12A_40 109.5 . . ?
C11_40 C12_40 H12B_40 109.5 . . ?
H12A_40 C12_40 H12B_40 109.5 . . ?
C11_40 C12_40 H12C_40 109.5 . . ?
H12A_40 C12_40 H12C_40 109.5 . . ?
H12B_40 C12_40 H12C_40 109.5 . . ?
C5_40 C6_40 H6A_40 109.5 . . ?
C5_40 C6_40 H6B_40 109.5 . . ?
H6A_40 C6_40 H6B_40 109.5 . . ?
C5_40 C6_40 H6C_40 109.5 . . ?
H6A_40 C6_40 H6C_40 109.5 . . ?
H6B_40 C6_40 H6C_40 109.5 . . ?
N6_41 Mg1_41 N4_41 92.5(2) . . ?
N6_41 Mg1_41 N2_41 88.5(2) . . ?
N4_41 Mg1_41 N2_41 178.8(3) . . ?
N6_41 Mg1_41 N5_41 175.7(2) . . ?
N4_41 Mg1_41 N5_41 91.1(2) . . ?
N2_41 Mg1_41 N5_41 87.8(2) . . ?
N6_41 Mg1_41 N1_41 88.0(2) . . ?
N4_41 Mg1_41 N1_41 89.7(2) . . ?
N2_41 Mg1_41 N1_41 90.9(2) . . ?
N5_41 Mg1_41 N1_41 89.8(2) . . ?
N6_41 Mg1_41 N3_41 88.5(2) . . ?
N4_41 Mg1_41 N3_41 90.8(2) . . ?
N2_41 Mg1_41 N3_41 88.7(2) . . ?
N5_41 Mg1_41 N3_41 93.7(2) . . ?
N1_41 Mg1_41 N3_41 176.4(2) . . ?
N1_41 C1_41 C2_41 179.6(8) . . ?
C3_41 N2_41 Mg1_41 178.2(6) . . ?
C1_41 C2_41 H2A_41 109.5 . . ?
C1_41 C2_41 H2B_41 109.5 . . ?
H2A_41 C2_41 H2B_41 109.5 . . ?
C1_41 C2_41 H2C_41 109.5 . . ?
H2A_41 C2_41 H2C_41 109.5 . . ?
H2B_41 C2_41 H2C_41 109.5 . . ?
C5_41 N3_41 Mg1_41 170.6(6) . . ?
N2_41 C3_41 C4_41 178.7(7) . . ?
C7_41 N4_41 Mg1_41 177.0(6) . . ?
C3_41 C4_41 H4A_41 109.5 . . ?
C3_41 C4_41 H4B_41 109.5 . . ?
H4A_41 C4_41 H4B_41 109.5 . . ?
C3_41 C4_41 H4C_41 109.5 . . ?
H4A_41 C4_41 H4C_41 109.5 . . ?
H4B_41 C4_41 H4C_41 109.5 . . ?
C9_41 N5_41 Mg1_41 168.7(6) . . ?
N3_41 C5_41 C6_41 178.3(8) . . ?
C11_41 N6_41 Mg1_41 176.6(6) . . ?
N4_41 C7_41 C8_41 178.4(8) . . ?
C7_41 C8_41 H8A_41 109.5 . . ?
C7_41 C8_41 H8B_41 109.5 . . ?
H8A_41 C8_41 H8B_41 109.5 . . ?
C7_41 C8_41 H8C_41 109.5 . . ?
H8A_41 C8_41 H8C_41 109.5 . . ?
H8B_41 C8_41 H8C_41 109.5 . . ?
N5_41 C9_41 C10_41 178.5(9) . . ?
C9_41 C10_41 H10A_41 109.5 . . ?
C9_41 C10_41 H10B_41 109.5 . . ?
H10A_41 C10_41 H10B_41 109.5 . . ?
C9_41 C10_41 H10C_41 109.5 . . ?
H10A_41 C10_41 H10C_41 109.5 . . ?
H10B_41 C10_41 H10C_41 109.5 . . ?
N6_41 C11_41 C12_41 179.4(8) . . ?
C11_41 C12_41 H12A_41 109.5 . . ?
C11_41 C12_41 H12B_41 109.5 . . ?
H12A_41 C12_41 H12B_41 109.5 . . ?
C11_41 C12_41 H12C_41 109.5 . . ?
H12A_41 C12_41 H12C_41 109.5 . . ?
H12B_41 C12_41 H12C_41 109.5 . . ?
C5_41 C6_41 H6A_41 109.5 . . ?
C5_41 C6_41 H6B_41 109.5 . . ?
H6A_41 C6_41 H6B_41 109.5 . . ?
C5_41 C6_41 H6C_41 109.5 . . ?
H6A_41 C6_41 H6C_41 109.5 . . ?
H6B_41 C6_41 H6C_41 109.5 . . ?
C1_41 N1_41 Mg1_41 177.6(5) . . ?
N6_42 Mg1_42 N4_42 90.9(2) . . ?
N6_42 Mg1_42 N2_42 89.0(2) . . ?
N4_42 Mg1_42 N2_42 176.2(2) . . ?
N6_42 Mg1_42 N1_42 91.2(2) . . ?
N4_42 Mg1_42 N1_42 87.0(2) . . ?
N2_42 Mg1_42 N1_42 89.2(2) . . ?
N6_42 Mg1_42 N3_42 88.3(2) . . ?
N4_42 Mg1_42 N3_42 90.6(2) . . ?
N2_42 Mg1_42 N3_42 93.3(2) . . ?
N1_42 Mg1_42 N3_42 177.5(2) . . ?
N6_42 Mg1_42 N5_42 176.9(2) . . ?
N4_42 Mg1_42 N5_42 86.9(2) . . ?
N2_42 Mg1_42 N5_42 93.4(2) . . ?
N1_42 Mg1_42 N5_42 90.8(2) . . ?
N3_42 Mg1_42 N5_42 89.5(2) . . ?
N1_42 C1_42 C2_42 179.5(7) . . ?
C3_42 N2_42 Mg1_42 172.0(5) . . ?
C1_42 C2_42 H2A_42 109.5 . . ?
C1_42 C2_42 H2B_42 109.5 . . ?
H2A_42 C2_42 H2B_42 109.5 . . ?
C1_42 C2_42 H2C_42 109.5 . . ?
H2A_42 C2_42 H2C_42 109.5 . . ?
H2B_42 C2_42 H2C_42 109.5 . . ?
C5_42 N3_42 Mg1_42 170.6(5) . . ?
N2_42 C3_42 C4_42 179.5(8) . . ?
C7_42 N4_42 Mg1_42 171.3(5) . . ?
C3_42 C4_42 H4A_42 109.5 . . ?
C3_42 C4_42 H4B_42 109.5 . . ?
H4A_42 C4_42 H4B_42 109.5 . . ?
C3_42 C4_42 H4C_42 109.5 . . ?
H4A_42 C4_42 H4C_42 109.5 . . ?
H4B_42 C4_42 H4C_42 109.5 . . ?
C9_42 N5_42 Mg1_42 171.5(5) . . ?
N3_42 C5_42 C6_42 178.6(7) . . ?
C11_42 N6_42 Mg1_42 176.9(6) . . ?
C5_42 C6_42 H6A_42 109.5 . . ?
C5_42 C6_42 H6B_42 109.5 . . ?
H6A_42 C6_42 H6B_42 109.5 . . ?
C5_42 C6_42 H6C_42 109.5 . . ?
H6A_42 C6_42 H6C_42 109.5 . . ?
H6B_42 C6_42 H6C_42 109.5 . . ?
N4_42 C7_42 C8_42 179.1(9) . . ?
C7_42 C8_42 H8A_42 109.5 . . ?
C7_42 C8_42 H8B_42 109.5 . . ?
H8A_42 C8_42 H8B_42 109.5 . . ?
C7_42 C8_42 H8C_42 109.5 . . ?
H8A_42 C8_42 H8C_42 109.5 . . ?
H8B_42 C8_42 H8C_42 109.5 . . ?
N5_42 C9_42 C10_42 178.8(8) . . ?
C9_42 C10_42 H10A_42 109.5 . . ?
C9_42 C10_42 H10B_42 109.5 . . ?
H10A_42 C10_42 H10B_42 109.5 . . ?
C9_42 C10_42 H10C_42 109.5 . . ?
H10A_42 C10_42 H10C_42 109.5 . . ?
H10B_42 C10_42 H10C_42 109.5 . . ?
N6_42 C11_42 C12_42 179.0(7) . . ?
C11_42 C12_42 H12A_42 109.5 . . ?
C11_42 C12_42 H12B_42 109.5 . . ?
H12A_42 C12_42 H12B_42 109.5 . . ?
C11_42 C12_42 H12C_42 109.5 . . ?
H12A_42 C12_42 H12C_42 109.5 . . ?
H12B_42 C12_42 H12C_42 109.5 . . ?
C1_42 N1_42 Mg1_42 178.6(5) . . ?
C1_43 O1_43 Al02 150.8(9) . . ?
O1_43 C1_43 C4_43 111.7(11) . . ?
O1_43 C1_43 C2_43 108.5(10) . . ?
C4_43 C1_43 C2_43 103.9(11) . . ?
O1_43 C1_43 C3_43 110.7(11) . . ?
C4_43 C1_43 C3_43 112.9(12) . . ?
C2_43 C1_43 C3_43 108.6(10) . . ?
F1_43 C2_43 F3_43 107.6(10) . . ?
F1_43 C2_43 F2_43 108.3(11) . . ?
F3_43 C2_43 F2_43 108.9(10) . . ?
F1_43 C2_43 C1_43 110.5(10) . . ?
F3_43 C2_43 C1_43 110.5(10) . . ?
F2_43 C2_43 C1_43 110.9(10) . . ?
F5_43 C3_43 F6_43 107.4(16) . . ?
F5_43 C3_43 F4_43 106.7(16) . . ?
F6_43 C3_43 F4_43 107.7(12) . . ?
F5_43 C3_43 C1_43 110.8(15) . . ?
F6_43 C3_43 C1_43 113.1(12) . . ?
F4_43 C3_43 C1_43 111.0(11) . . ?
F7_43 C4_43 F9_43 106.3(18) . . ?
F7_43 C4_43 F8_43 106.3(12) . . ?
F9_43 C4_43 F8_43 106.3(17) . . ?
F7_43 C4_43 C1_43 116.9(14) . . ?
F9_43 C4_43 C1_43 110.5(17) . . ?
F8_43 C4_43 C1_43 110.1(13) . . ?
F1_44 C1_44 C2_44 119(3) . . ?
F1_44 C1_44 C6_44 120(3) . . ?
C2_44 C1_44 C6_44 120(2) . . ?
F2_44 C2_44 C3_44 119(3) . . ?
F2_44 C2_44 C1_44 121(3) . . ?
C3_44 C2_44 C1_44 119(2) . . ?
C4_44 C3_44 C2_44 120(3) . . ?
C4_44 C3_44 H3_44 119.8 . . ?
C2_44 C3_44 H3_44 119.8 . . ?
C3_44 C4_44 C5_44 120(3) . . ?
C3_44 C4_44 H4_44 119.9 . . ?
C5_44 C4_44 H4_44 119.9 . . ?
C6_44 C5_44 C4_44 119(3) . . ?
C6_44 C5_44 H5_44 120.3 . . ?
C4_44 C5_44 H5_44 120.4 . . ?
C1_44 C6_44 C5_44 120(3) . . ?
C1_44 C6_44 H6_44 119.9 . . ?
C5_44 C6_44 H6_44 119.9 . . ?

_shelx_res_file                  
;
TITL P1_a.res in P1
    P1_a.res
    created by SHELXL-2018/3 at 14:14:00 on 02-Dec-2019
REM Old TITL P1 in P1
REM SHELXT solution in P1
REM R1 0.435,  Rweak 0.168,  Alpha 0.000,  Orientation as input
REM Flack x =  0.495 ( 0.030 ) from Parsons' quotients
REM Formula found by SHELXT:  C125 N28 O23 F184 Al9
CELL  0.71073  14.3953  18.2606  25.8315   73.784   74.370   66.821
ZERR   3.000   0.0004   0.0005   0.0007    0.001    0.002    0.001
LATT -1
SFAC  C  N  O  F  MG  AL  H
UNIT 150 18 24 222 3 6 66
SIZE 0.25 0.18 0.1
EADP F6_36 F6_2
EADP F1_43 F9_15
EADP C2_43 C4_15
EADP C5_34 C3_24
EADP F4_35 F4_21
REM Restraints for Fragment 12-difluorobenz, 1,2-Difluorobenzene, C6H4F2
REM from: Gaussian 03 B3LYP/6-31+G(d,p) Opt. Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_FBEN 0.02 C1 F1 C2 F2
SADI_FBEN 0.02 C1 C6 C5 C6 C1 C2 C4 C5 C3 C4 C2 C3
SADI_FBEN 0.04 C1 F2 C3 F2 C2 F1 C6 F1
SADI_FBEN 0.04 C4 C6 C3 C5 C2 C4 C1 C3 C2 C6 C1 C5
FLAT_FBEN C1 > F2
SIMU_FBEN C1 > F2
RIGU_FBEN C1 > F2
SAME_FBEN C1 > F2
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
SIMU 0.02 0.01 1
TEMP -173.150
L.S. 5
ACTA
TWIN
BOND $H
LIST 4
FMAP 2
PLAN 120
WGHT    0.065500    2.971000
BASF   0.51427
FVAR       0.24530   0.54424   0.57883   0.62588   0.61355   0.75756   0.48401
FVAR       0.82307   0.75011   0.83437   0.90936   0.46985
AL01  6    0.262887    0.326650    0.745613    11.00000    0.01817    0.01833 =
         0.02234   -0.00246   -0.00456   -0.00629
AL02  6    0.590132   -0.031661    0.398712    11.00000    0.02014    0.02340 =
         0.02270   -0.00126   -0.00560   -0.00726
AL03  6    0.971910   -0.044564    0.707732    11.00000    0.01917    0.01837 =
         0.02149   -0.00060   -0.00522   -0.00740
AL04  6    0.961469    0.630785    0.069028    11.00000    0.02142    0.02024 =
         0.02392   -0.00277   -0.00690   -0.00731
AL05  6    0.637898    1.276240    0.051820    11.00000    0.01975    0.01957 =
         0.01955   -0.00144   -0.00674   -0.00804
AL06  6    1.310914   -0.383125    0.381978    11.00000    0.02200    0.01901 =
         0.02378   -0.00251   -0.00369   -0.00743
RESI CCF3 1
O1    3    0.679176    1.341272   -0.003746    11.00000    0.03025    0.02290 =
         0.02417    0.00302   -0.01045   -0.01156
C1    1    0.653223    1.408581   -0.043331    11.00000    0.03170    0.01917 =
         0.03090    0.00542   -0.01179   -0.01293
C2    1    0.754292    1.418271   -0.078874    11.00000    0.03818    0.04314 =
         0.04085    0.00987   -0.01524   -0.02322
F1    4    0.797684    1.366101   -0.112865    11.00000    0.04038    0.07157 =
         0.03752   -0.00119   -0.00072   -0.01899
F2    4    0.739554    1.493074   -0.110140    11.00000    0.06656    0.05512 =
         0.06627    0.03228   -0.02955   -0.04210
F3    4    0.823772    1.402933   -0.048729    11.00000    0.05043    0.06620 =
         0.06221    0.01867   -0.02918   -0.04105
C3    1    0.590032    1.484150   -0.017055    11.00000    0.05864    0.02262 =
         0.05298   -0.00184   -0.02109   -0.00307
F4    4    0.518143    1.471078    0.023568    11.00000    0.06120    0.04748 =
         0.05548   -0.00954   -0.00076    0.01222
F5    4    0.651960    1.505691    0.002404    11.00000    0.10384    0.03584 =
         0.07812   -0.01452   -0.04672   -0.01569
F6    4    0.546368    1.548908   -0.053857    11.00000    0.08548    0.02485 =
         0.07589    0.00100   -0.03987    0.00170
C4    1    0.590910    1.399281   -0.079745    11.00000    0.03918    0.03512 =
         0.03753    0.00786   -0.01993   -0.01623
F7    4    0.493118    1.414017   -0.055158    11.00000    0.03422    0.06437 =
         0.05771    0.01985   -0.02284   -0.02506
F8    4    0.592038    1.450761   -0.128119    11.00000    0.05555    0.06214 =
         0.03548    0.01729   -0.02444   -0.03215
F9    4    0.628091    1.325368   -0.089745    11.00000    0.07245    0.04414 =
         0.04872   -0.00259   -0.03316   -0.02504
RESI 0
RESI CCF3 2
Part 1 81
O1    3    0.742654    1.187290    0.062185    81.00000    0.02184    0.02622 =
         0.02455   -0.00225   -0.00530   -0.00142
C1    1    0.823135    1.131858    0.037512    81.00000    0.02424    0.02483 =
         0.02646   -0.00170   -0.00477   -0.00879
C2    1    0.899582    1.170389   -0.003887    81.00000    0.02217    0.03477 =
         0.04007   -0.00642    0.00016   -0.01063
F1    4    0.909524    1.226560    0.016273    81.00000    0.04164    0.04955 =
         0.06935   -0.01778    0.00633   -0.02942
F2    4    0.994213    1.116347   -0.014829    81.00000    0.02358    0.03765 =
         0.05214   -0.00837    0.00688   -0.00705
F3    4    0.868305    1.205643   -0.051518    81.00000    0.04132    0.04672 =
         0.03027    0.00349    0.00936   -0.01074
C3    1    0.787218    1.089463    0.006712    81.00000    0.03148    0.04106 =
         0.04403   -0.02221   -0.00001   -0.01029
F4    4    0.742998    1.038212    0.041754    81.00000    0.04933    0.04566 =
         0.08412   -0.03603    0.02224   -0.03115
F5    4    0.718050    1.143754   -0.023088    81.00000    0.03744    0.06661 =
         0.05867   -0.03096   -0.02107   -0.00108
F6    4    0.863955    1.044631   -0.026711    81.00000    0.03054    0.04841 =
         0.05294   -0.02804    0.00260   -0.01006
C4    1    0.880370    1.067642    0.082912    81.00000    0.04234    0.03752 =
         0.02898   -0.00120   -0.00477   -0.00177
F7    4    0.813911    1.046809    0.125409    81.00000    0.06489    0.04170 =
         0.04100    0.01363   -0.00166   -0.00102
F8    4    0.946010    0.999790    0.065255    81.00000    0.05124    0.03111 =
         0.05442    0.00204   -0.00681    0.00725
F9    4    0.935055    1.096717    0.100456    81.00000    0.05075    0.06054 =
         0.06199   -0.01926   -0.03638    0.01103
Part 0
RESI 0
RESI CCF3 3
RESI 0
RESI CCF3 4
Part 1 91
O1    3    0.594398    1.314325    0.111185    91.00000    0.03180    0.03349 =
         0.02370   -0.00902   -0.00443   -0.01181
C1    1    0.625450    1.322349    0.153755    91.00000    0.03092    0.03417 =
         0.02564   -0.00523   -0.00369   -0.01248
C2    1    0.530632    1.379865    0.185798    91.00000    0.03453    0.06535 =
         0.03922   -0.03219   -0.00722   -0.00538
F1    4    0.466795    1.340272    0.215832    91.00000    0.04175    0.12512 =
         0.05282   -0.05332    0.00709   -0.03152
F2    4    0.557962    1.408111    0.220618    91.00000    0.04903    0.06292 =
         0.05047   -0.03263   -0.01594   -0.00360
F3    4    0.480048    1.444186    0.152628    91.00000    0.05970    0.06517 =
         0.07934   -0.04588   -0.04220    0.01995
C3    1    0.711809    1.359640    0.134221    91.00000    0.05324    0.04951 =
         0.02814   -0.00362   -0.00701   -0.03585
F4    4    0.782552    1.324462    0.093960    91.00000    0.04516    0.09512 =
         0.03342   -0.02204    0.00300   -0.03971
F5    4    0.676658    1.437915    0.114018    91.00000    0.10341    0.05395 =
         0.04780    0.00652   -0.03203   -0.04894
F6    4    0.762529    1.347408    0.174097    91.00000    0.04984    0.05819 =
         0.03554   -0.01245   -0.01238   -0.02799
C4    1    0.664251    1.239224    0.192471    91.00000    0.05520    0.03909 =
         0.02409   -0.00077   -0.01583   -0.02569
F7    4    0.761899    1.197551    0.173002    91.00000    0.05487    0.05108 =
         0.04544   -0.01568   -0.02953    0.00428
F8    4    0.662013    1.247079    0.242766    91.00000    0.08068    0.05961 =
         0.02497   -0.00330   -0.01877   -0.03034
F9    4    0.606720    1.195101    0.197062    91.00000    0.09303    0.06042 =
         0.04388    0.00139   -0.01704   -0.05389
Part 0
RESI 0
RESI CCF3 5
O1    3    0.928210    0.590765    0.137306    11.00000    0.03210    0.03108 =
         0.02308    0.00001   -0.00401   -0.01631
C1    1    0.880300    0.540968    0.173629    11.00000    0.03094    0.02578 =
         0.03023   -0.00284   -0.00297   -0.01063
C2    1    0.940604    0.450781    0.168700    11.00000    0.02884    0.02456 =
         0.03451   -0.00377   -0.00570   -0.00527
F1    4    1.041418    0.435211    0.160083    11.00000    0.02981    0.03955 =
         0.06196   -0.00943   -0.01060   -0.00513
F2    4    0.917157    0.399007    0.214142    11.00000    0.05634    0.03061 =
         0.04152    0.00737   -0.01018   -0.01570
F3    4    0.921694    0.432758    0.127270    11.00000    0.04844    0.03476 =
         0.03965   -0.00909   -0.00342   -0.02241
C3    1    0.770535    0.564340    0.163422    11.00000    0.02980    0.03047 =
         0.04435    0.00157   -0.00180   -0.01613
F4    4    0.710501    0.634956    0.178490    11.00000    0.03431    0.03298 =
         0.07134   -0.00676    0.01056   -0.00742
F5    4    0.769753    0.573554    0.111164    11.00000    0.03612    0.05234 =
         0.04730    0.00526   -0.01573   -0.02278
F6    4    0.725990    0.509448    0.191709    11.00000    0.03799    0.03662 =
         0.05748    0.00269    0.00047   -0.02049
C4    1    0.876929    0.550485    0.232169    11.00000    0.06743    0.04123 =
         0.02671    0.00015   -0.00920   -0.02853
F7    4    0.848861    0.628866    0.233360    11.00000    0.09525    0.04503 =
         0.03291   -0.01225    0.00218   -0.03536
F8    4    0.807373    0.522542    0.269759    11.00000    0.07763    0.05823 =
         0.02947   -0.00160    0.00737   -0.03486
F9    4    0.967481    0.512400    0.247233    11.00000    0.07932    0.05866 =
         0.03557   -0.00054   -0.02683   -0.02965
RESI 0
RESI CCF3 6
O1    3    1.052257    0.672950    0.064846    11.00000    0.02537    0.02611 =
         0.03458   -0.00246   -0.01165   -0.01280
C1    1    1.134043    0.667373    0.084431    11.00000    0.02743    0.03396 =
         0.04188   -0.00691   -0.00940   -0.01706
C2    1    1.169245    0.739101    0.049817    11.00000    0.04171    0.04047 =
         0.05520   -0.00303   -0.01707   -0.02481
F1    4    1.105744    0.809579    0.063487    11.00000    0.06028    0.03945 =
         0.07220   -0.00915   -0.02017   -0.02882
F2    4    1.263981    0.728621    0.055022    11.00000    0.04142    0.06330 =
         0.09687   -0.00523   -0.02595   -0.03487
F3    4    1.173236    0.745705   -0.003709    11.00000    0.04426    0.05628 =
         0.05370   -0.00106   -0.00642   -0.03227
C3    1    1.221523    0.585433    0.078435    11.00000    0.03391    0.03508 =
         0.06487   -0.00605   -0.02184   -0.01048
F4    4    1.185107    0.524766    0.094937    11.00000    0.03834    0.02960 =
         0.07079   -0.00706   -0.02052   -0.00362
F5    4    1.269404    0.584914    0.026544    11.00000    0.03176    0.05578 =
         0.07168   -0.02587    0.00016   -0.00849
F6    4    1.293202    0.570545    0.107839    11.00000    0.04193    0.06280 =
         0.09537   -0.00308   -0.04213   -0.01005
C4    1    1.102056    0.676024    0.145141    11.00000    0.05328    0.04631 =
         0.04327   -0.00903   -0.02281   -0.01948
F7    4    1.098730    0.605536    0.178282    11.00000    0.08329    0.05909 =
         0.03989    0.00296   -0.02665   -0.03607
F8    4    1.168549    0.697039    0.160592    11.00000    0.07863    0.07487 =
         0.06651   -0.01496   -0.03567   -0.04048
F9    4    1.009302    0.730837    0.154861    11.00000    0.05913    0.06054 =
         0.05091   -0.02523   -0.00768   -0.02088
RESI 0
RESI CCF3 7
O1    3    0.248161    0.259368    0.805788    11.00000    0.02255    0.03498 =
         0.02972    0.00912   -0.00104   -0.00456
C1    1    0.183655    0.229224    0.846457    11.00000    0.03113    0.03536 =
         0.02329    0.00493   -0.00424   -0.01637
C2    1    0.243957    0.176440    0.892936    11.00000    0.04180    0.04640 =
         0.03166    0.01112   -0.01242   -0.02015
F1    4    0.254868    0.221682    0.921665    11.00000    0.07524    0.07159 =
         0.04551    0.00048   -0.02897   -0.03755
F2    4    0.198534    0.125884    0.927953    11.00000    0.06493    0.05994 =
         0.04157    0.02093   -0.01707   -0.03940
F3    4    0.337514    0.131182    0.872740    11.00000    0.04130    0.05069 =
         0.05179    0.01624   -0.01565   -0.00342
C3    1    0.145107    0.177100    0.825559    11.00000    0.06310    0.04175 =
         0.04046    0.00304   -0.01700   -0.02751
F4    4    0.116984    0.214475    0.777338    11.00000    0.07701    0.05705 =
         0.04016   -0.00058   -0.02580   -0.03495
F5    4    0.219527    0.106275    0.818745    11.00000    0.09830    0.03624 =
         0.06467   -0.00980   -0.02664   -0.01722
F6    4    0.065051    0.160759    0.860189    11.00000    0.07749    0.07718 =
         0.05541    0.01595   -0.02231   -0.05943
C4    1    0.090243    0.299235    0.869128    11.00000    0.04120    0.04739 =
         0.03164   -0.01210    0.00176   -0.00970
F7    4    0.018014    0.329104    0.837745    11.00000    0.02617    0.06160 =
         0.05266   -0.00195    0.00052   -0.00886
F8    4    0.047351    0.273605    0.920170    11.00000    0.05975    0.07718 =
         0.03924   -0.00612    0.01019   -0.01575
F9    4    0.118756    0.358974    0.869784    11.00000    0.07815    0.04198 =
         0.06586   -0.02420   -0.01387   -0.01776
RESI 0
RESI CCF3 8
O1    3    0.295954    0.279458    0.691820    11.00000    0.10625    0.03227 =
         0.03531   -0.01146    0.00137   -0.00716
C1    1    0.363887    0.228793    0.658356    11.00000    0.05607    0.02938 =
         0.02345   -0.00864    0.00385   -0.01188
C2    1    0.395863    0.278599    0.601804    11.00000    0.04653    0.04136 =
         0.02888   -0.01268   -0.00122   -0.02286
F1    4    0.317041    0.315892    0.575561    11.00000    0.04548    0.05353 =
         0.03411   -0.00027   -0.00525   -0.02266
F2    4    0.471720    0.232014    0.569639    11.00000    0.04359    0.05927 =
         0.03556   -0.01287    0.00915   -0.02009
F3    4    0.424732    0.335547    0.607618    11.00000    0.09975    0.05591 =
         0.05121    0.00594   -0.02826   -0.05500
C3    1    0.461092    0.170175    0.681275    11.00000    0.07133    0.04540 =
         0.04343   -0.00609   -0.02070   -0.02579
F4    4    0.438414    0.142952    0.735184    11.00000    0.10346    0.05904 =
         0.04224    0.00747   -0.02569   -0.03117
F5    4    0.528559    0.206300    0.673801    11.00000    0.09730    0.08614 =
         0.07991    0.01369   -0.04995   -0.05916
F6    4    0.507929    0.104182    0.657498    11.00000    0.04279    0.04496 =
         0.06581   -0.01479   -0.00731   -0.00386
C4    1    0.304659    0.178101    0.651390    11.00000    0.03402    0.03711 =
         0.05714    0.00782    0.00488   -0.01075
F7    4    0.297702    0.120876    0.696143    11.00000    0.05154    0.03937 =
         0.07172    0.00968    0.00404   -0.01744
F8    4    0.346221    0.143486    0.608842    11.00000    0.07166    0.05878 =
         0.06642   -0.01655   -0.01242   -0.03902
F9    4    0.207541    0.223886    0.644210    11.00000    0.03956    0.06518 =
         0.08600    0.00778    0.00001   -0.01975
RESI 0
RESI CCF3 9
O1    3    0.355913    0.362142    0.744271    11.00000    0.07270    0.05829 =
         0.08301    0.03224   -0.05505   -0.05167
C1    1    0.413013    0.380887    0.768466    11.00000    0.03407    0.03622 =
         0.04851   -0.00023   -0.02063   -0.02133
C2    1    0.500282    0.397229    0.721933    11.00000    0.05210    0.05047 =
         0.06104    0.00582   -0.01903   -0.01404
F1    4    0.570163    0.328991    0.707425    11.00000    0.06718    0.06807 =
         0.07386   -0.00153   -0.00788    0.00752
F2    4    0.551209    0.433611    0.734632    11.00000    0.06696    0.09609 =
         0.12654    0.02376   -0.03995   -0.06158
F3    4    0.463679    0.444183    0.676843    11.00000    0.06561    0.05575 =
         0.06431    0.01309   -0.01977   -0.01799
C3    1    0.352603    0.456777    0.792601    11.00000    0.07462    0.06685 =
         0.07526   -0.02882   -0.01331   -0.00733
F4    4    0.261723    0.451745    0.820600    11.00000    0.07085    0.12796 =
         0.08318   -0.02041    0.01270    0.01972
F5    4    0.336779    0.523870    0.753042    11.00000    0.09271    0.03989 =
         0.10415   -0.01581   -0.03564   -0.00018
F6    4    0.401917    0.464660    0.826253    11.00000    0.19582    0.08050 =
         0.11218   -0.05429   -0.06938   -0.01565
C4    1    0.460110    0.308550    0.812620    11.00000    0.04511    0.05093 =
         0.05241   -0.00062   -0.02451   -0.02164
F7    4    0.392805    0.307063    0.859605    11.00000    0.05983    0.10044 =
         0.04703    0.01482   -0.01879   -0.03397
F8    4    0.544886    0.311738    0.822684    11.00000    0.04763    0.07223 =
         0.07302   -0.00626   -0.03785   -0.02165
F9    4    0.488703    0.238392    0.797484    11.00000    0.09730    0.03759 =
         0.07241    0.00941   -0.05160   -0.02374
RESI 0
RESI CCF3 10
O1    3    1.355216   -0.321833    0.325707    11.00000    0.05632    0.03302 =
         0.02724   -0.00394    0.00796   -0.02405
C1    1    1.402285   -0.310557    0.272509    11.00000    0.03413    0.02808 =
         0.02503    0.00108    0.00058   -0.00511
C2    1    1.441953   -0.387970    0.248344    11.00000    0.03546    0.04083 =
         0.03032   -0.00561   -0.00043   -0.01109
F1    4    1.365508   -0.401587    0.236933    11.00000    0.05305    0.07315 =
         0.05545   -0.02571   -0.00526   -0.02801
F2    4    1.511698   -0.385130    0.202808    11.00000    0.04508    0.05777 =
         0.03448   -0.01393    0.00552   -0.01385
F3    4    1.483729   -0.452549    0.284646    11.00000    0.07094    0.02593 =
         0.04556   -0.00526   -0.01203   -0.00582
C3    1    1.492116   -0.282434    0.268239    11.00000    0.04660    0.04396 =
         0.06264   -0.02146    0.01141   -0.01864
F4    4    1.466945   -0.228879    0.298811    11.00000    0.08464    0.07849 =
         0.09705   -0.05373    0.02624   -0.05476
F5    4    1.572276   -0.345780    0.284916    11.00000    0.04336    0.07690 =
         0.08126   -0.03044   -0.01761   -0.01337
F6    4    1.523248   -0.248331    0.216643    11.00000    0.07140    0.04252 =
         0.07712   -0.00929    0.03263   -0.03051
C4    1    1.323542   -0.242802    0.238372    11.00000    0.05574    0.05427 =
         0.04891   -0.00091   -0.00893    0.00726
F7    4    1.309571   -0.170286    0.246697    11.00000    0.09451    0.03184 =
         0.07177    0.00135    0.00712    0.01569
F8    4    1.354402   -0.241755    0.184991    11.00000    0.10246    0.07633 =
         0.03657    0.00533   -0.02221    0.03012
F9    4    1.232612   -0.253468    0.253130    11.00000    0.04111    0.10882 =
         0.09602   -0.03111   -0.02296    0.00903
RESI 0
RESI CCF3 11
Part 1 101
O1    3    0.147254    0.405960    0.741123   101.00000    0.02400    0.02524 =
         0.03200   -0.00112   -0.00480   -0.00121
C1    1    0.088342    0.469102    0.708009   101.00000    0.02861    0.02690 =
         0.04540   -0.00395   -0.01357   -0.00598
C2    1    0.044078    0.437649    0.672920   101.00000    0.03201    0.03846 =
         0.06018   -0.01095   -0.01812   -0.00201
F1    4    0.016356    0.375220    0.702745   101.00000    0.05249    0.04629 =
         0.08864   -0.01164   -0.02734   -0.02135
F2    4   -0.037670    0.495250    0.653355   101.00000    0.03833    0.05844 =
         0.07892   -0.01834   -0.03663    0.00495
F3    4    0.114625    0.412545    0.629959   101.00000    0.05809    0.05867 =
         0.05291   -0.01952   -0.02180    0.00278
C3    1    0.151564    0.520612    0.669691   101.00000    0.04402    0.03150 =
         0.05859    0.01534   -0.02255   -0.01106
F4    4    0.166465    0.565655    0.697199   101.00000    0.06905    0.04717 =
         0.10462   -0.00618   -0.02416   -0.03669
F5    4    0.243297    0.474546    0.647560   101.00000    0.04278    0.06262 =
         0.05442    0.01738   -0.00847   -0.02110
F6    4    0.105694    0.572040    0.628659   101.00000    0.07523    0.05881 =
         0.06935    0.03521   -0.03015   -0.02219
C4    1   -0.002134    0.519901    0.745290   101.00000    0.03260    0.03811 =
         0.05361   -0.00689   -0.01971   -0.00179
F7    4    0.029418    0.530962    0.785705   101.00000    0.05551    0.05880 =
         0.06800   -0.02986   -0.01799    0.00326
F8    4   -0.050846    0.594078    0.718521   101.00000    0.05442    0.03210 =
         0.08392   -0.01294   -0.02758    0.01337
F9    4   -0.071081    0.484602    0.769061   101.00000    0.02630    0.05623 =
         0.06739   -0.00812   -0.00327   -0.00227
Part 0
RESI 0
RESI CCF3 12
RESI 0
RESI CCF3 13
O1    3    1.052092   -0.139758    0.733633    11.00000    0.03359    0.02280 =
         0.03089    0.00241   -0.01328   -0.00708
C1    1    1.118530   -0.184342    0.768408    11.00000    0.02699    0.02082 =
         0.03599    0.00241   -0.01541   -0.00213
C2    1    1.066295   -0.173852    0.828331    11.00000    0.04113    0.04027 =
         0.03825   -0.00102   -0.01559   -0.00420
F1    4    1.064578   -0.105336    0.837482    11.00000    0.07746    0.04378 =
         0.04846   -0.00946   -0.03428   -0.00543
F2    4    1.117249   -0.234288    0.865058    11.00000    0.07694    0.05507 =
         0.04232    0.01543   -0.03285   -0.01133
F3    4    0.971264   -0.173439    0.838593    11.00000    0.04287    0.07203 =
         0.04176    0.00051   -0.00313   -0.01579
C3    1    1.151835   -0.274784    0.764550    11.00000    0.05716    0.03055 =
         0.05617   -0.00300   -0.02202   -0.00667
F4    4    1.170662   -0.281498    0.713198    11.00000    0.09459    0.04248 =
         0.07407   -0.02627   -0.02083    0.00370
F5    4    1.077274   -0.304573    0.791525    11.00000    0.08670    0.03396 =
         0.08863    0.01464   -0.04370   -0.02918
F6    4    1.235544   -0.320166    0.785792    11.00000    0.06711    0.03255 =
         0.09730   -0.00716   -0.03876    0.01098
C4    1    1.215148   -0.159355    0.752452    11.00000    0.03731    0.04061 =
         0.06394    0.00812   -0.02160   -0.01230
F7    4    1.274714   -0.184389    0.707612    11.00000    0.03562    0.08061 =
         0.08131   -0.00723    0.00403   -0.00900
F8    4    1.271384   -0.189508    0.791930    11.00000    0.04511    0.06969 =
         0.10181    0.02045   -0.04572   -0.02198
F9    4    1.187928   -0.078595    0.742352    11.00000    0.05100    0.04617 =
         0.08111    0.01085   -0.02947   -0.02806
RESI 0
RESI CCF3 14
O1    3    0.884973   -0.058085    0.680619    11.00000    0.03566    0.03232 =
         0.04448    0.00024   -0.01867   -0.02049
C1    1    0.823353   -0.099966    0.684358    11.00000    0.04089    0.04086 =
         0.05164    0.00132   -0.02129   -0.02631
C2    1    0.886977   -0.192819    0.689876    11.00000    0.06497    0.04458 =
         0.06617   -0.00048   -0.02855   -0.03471
F1    4    0.904412   -0.226853    0.740117    11.00000    0.07369    0.03969 =
         0.07919    0.01293   -0.03178   -0.03132
F2    4    0.834668   -0.231807    0.678234    11.00000    0.08347    0.05684 =
         0.11376   -0.01695   -0.03270   -0.04470
F3    4    0.975204   -0.205714    0.655537    11.00000    0.06187    0.04817 =
         0.08793   -0.02163   -0.01200   -0.02287
C3    1    0.775532   -0.068979    0.632294    11.00000    0.05458    0.07418 =
         0.05331    0.00554   -0.03173   -0.04356
F4    4    0.744513    0.011748    0.619131    11.00000    0.05850    0.07336 =
         0.06091    0.01730   -0.03881   -0.02992
F5    4    0.844629   -0.097520    0.589904    11.00000    0.08487    0.09496 =
         0.05438   -0.01387   -0.02439   -0.04701
F6    4    0.693843   -0.089512    0.638497    11.00000    0.08586    0.11398 =
         0.07481    0.01164   -0.04727   -0.06996
C4    1    0.736416   -0.087090    0.735057    11.00000    0.04708    0.06041 =
         0.05351    0.01196   -0.02379   -0.03652
F7    4    0.665920   -0.013169    0.727202    11.00000    0.03891    0.06504 =
         0.07488   -0.00198   -0.01367   -0.01981
F8    4    0.688313   -0.141831    0.748458    11.00000    0.06193    0.07909 =
         0.07737    0.00785   -0.01650   -0.05652
F9    4    0.774107   -0.094747    0.779113    11.00000    0.05427    0.07486 =
         0.04202    0.00294   -0.01298   -0.03871
RESI 0
RESI CCF3 15
Part 1 121
O1    3    0.686682   -0.097859    0.362793   121.00000    0.02419    0.02336 =
         0.01710   -0.00257    0.00243   -0.00962
C1    1    0.731837   -0.114059    0.311562   121.00000    0.02631    0.03537 =
         0.01994   -0.00005   -0.00202   -0.00941
C2    1    0.840471   -0.171731    0.321677   121.00000    0.02835    0.04367 =
         0.02934   -0.00264   -0.00146   -0.00993
F1    4    0.906909   -0.132982    0.308131   121.00000    0.01955    0.04858 =
         0.04335   -0.00396   -0.00746   -0.00844
F2    4    0.878012   -0.233785    0.295462   121.00000    0.03995    0.04021 =
         0.04940   -0.01373   -0.01160    0.00279
F3    4    0.829071   -0.202866    0.375442   121.00000    0.04487    0.05240 =
         0.02880    0.00659   -0.01450   -0.01472
C3    1    0.680070   -0.162843    0.295514   121.00000    0.03472    0.03077 =
         0.03834   -0.01242   -0.00960    0.00156
F4    4    0.578628   -0.128871    0.306125   121.00000    0.03552    0.03145 =
         0.04506   -0.00912   -0.01107   -0.00636
F5    4    0.703945   -0.238708    0.324324   121.00000    0.04538    0.03050 =
         0.05146   -0.01014   -0.01904   -0.00901
F6    4    0.707674   -0.165209    0.242298   121.00000    0.05130    0.05194 =
         0.03714   -0.01567   -0.01710   -0.00757
C4    1    0.728166   -0.036233    0.267770   121.00000    0.02997    0.04356 =
         0.02216    0.00319   -0.00729   -0.01296
F7    4    0.636197   -0.000156    0.252777   121.00000    0.03293    0.03128 =
         0.03061    0.00058   -0.00529   -0.00242
F8    4    0.799432   -0.050424    0.222774   121.00000    0.03747    0.05333 =
         0.02683    0.00593    0.00318   -0.00007
F9    4    0.742774    0.017740    0.287576   121.00000    0.05356    0.04160 =
         0.04159    0.00550   -0.00797   -0.02877
Part 0
RESI 0
RESI CCF3 16
O1    3    1.218296   -0.324919    0.425916    11.00000    0.04373    0.02858 =
         0.04610   -0.00922    0.01578   -0.00504
C1    1    1.165048   -0.251889    0.438745    11.00000    0.03699    0.03644 =
         0.03489   -0.01253   -0.00431    0.00133
C2    1    1.231564   -0.196482    0.419021    11.00000    0.04809    0.04965 =
         0.07799   -0.03483   -0.01404   -0.00362
F1    4    1.327039   -0.237967    0.423871    11.00000    0.04284    0.06045 =
         0.08835   -0.02025   -0.02097   -0.00842
F2    4    1.196585   -0.136864    0.447633    11.00000    0.07456    0.07614 =
         0.11766   -0.07153   -0.02264   -0.00631
F3    4    1.230433   -0.160634    0.365215    11.00000    0.09292    0.03692 =
         0.07983   -0.00185   -0.01984   -0.02002
C3    1    1.070122   -0.211788    0.411316    11.00000    0.05253    0.04213 =
         0.09962   -0.02572   -0.02244   -0.00512
F4    4    0.997744   -0.247247    0.440718    11.00000    0.04061    0.06945 =
         0.12922   -0.04023   -0.02296   -0.00649
F5    4    1.094847   -0.223827    0.359131    11.00000    0.08620    0.07277 =
         0.07751   -0.00088   -0.04720   -0.02553
F6    4    1.028352   -0.132270    0.408196    11.00000    0.04935    0.04015 =
         0.16549   -0.02122   -0.04356    0.00303
C4    1    1.132565   -0.261406    0.501962    11.00000    0.04952    0.12200 =
         0.05935   -0.03675   -0.00126   -0.00999
F7    4    1.099530   -0.326126    0.521238    11.00000    0.07122    0.14440 =
         0.05114    0.00809    0.01810   -0.03493
F8    4    1.055443   -0.195477    0.516209    11.00000    0.07884    0.15848 =
         0.10195   -0.09039    0.03122   -0.01980
F9    4    1.212317   -0.271963    0.523571    11.00000    0.09336    0.18861 =
         0.05682   -0.02535   -0.03294   -0.04014
RESI 0
RESI CCF3 17
Part 1 51
O1    3    0.484755    0.014071    0.368349    51.00000    0.02134    0.02379 =
         0.03349   -0.01044   -0.01120    0.00163
C1    1    0.400303    0.079164    0.359589    51.00000    0.01405    0.03944 =
         0.02908   -0.00614   -0.00434    0.00047
C2    1    0.356034    0.070303    0.314853    51.00000    0.02585    0.04394 =
         0.02758   -0.01446   -0.01466    0.00426
F1    4    0.408648    0.090118    0.264719    51.00000    0.04353    0.12284 =
         0.03605   -0.01088   -0.01889   -0.00100
F2    4    0.259308    0.121306    0.311235    51.00000    0.03419    0.06776 =
         0.05603   -0.01296   -0.02321    0.00440
F3    4    0.356518   -0.002233    0.320435    51.00000    0.06509    0.05129 =
         0.09088   -0.01325   -0.05685   -0.00368
C3    1    0.318443    0.083256    0.413248    51.00000    0.01842    0.11633 =
         0.03690   -0.03404   -0.00027   -0.01217
F4    4    0.363951    0.064704    0.456198    51.00000    0.03806    0.11226 =
         0.04718   -0.03205    0.00194   -0.01264
F5    4    0.279363    0.022656    0.422310    51.00000    0.04510    0.14266 =
         0.05686    0.02733   -0.01473   -0.05263
F6    4    0.243034    0.150016    0.413230    51.00000    0.03287    0.16213 =
         0.09403   -0.08669   -0.00916    0.01028
C4    1    0.423360    0.158800    0.342698    51.00000    0.05137    0.03132 =
         0.07390    0.01080   -0.04114   -0.00132
F7    4    0.434004    0.181146    0.386188    51.00000    0.08288    0.04584 =
         0.13958   -0.03303   -0.06949    0.00717
F8    4    0.346670    0.220368    0.319492    51.00000    0.10439    0.03389 =
         0.14617    0.01930   -0.08971   -0.00375
F9    4    0.509904    0.152819    0.309931    51.00000    0.06347    0.06918 =
         0.08769    0.04171   -0.03506   -0.03713
Part 0
RESI 0
RESI CCF3 19
Part 1 31
O1    3    1.038476    0.011068    0.657299    31.00000    0.01875    0.02611 =
         0.02531   -0.00142   -0.00236   -0.01655
C1    1    1.082407    0.023634    0.604117    31.00000    0.02863    0.03634 =
         0.02620   -0.00237   -0.00190   -0.01428
C2    1    1.159340    0.066386    0.599806    31.00000    0.04603    0.05528 =
         0.04574    0.00521    0.00410   -0.03941
F1    4    1.110010    0.142703    0.605292    31.00000    0.07348    0.05191 =
         0.08097   -0.00899    0.00312   -0.04307
F2    4    1.225946    0.066819    0.552858    31.00000    0.06713    0.09064 =
         0.05793    0.00239    0.02332   -0.05030
F3    4    1.214376    0.029035    0.640293    31.00000    0.05128    0.08329 =
         0.06562    0.00596   -0.01591   -0.04516
C3    1    1.140131   -0.056863    0.582837    31.00000    0.04989    0.04945 =
         0.03310   -0.01100    0.00416   -0.01416
F4    4    1.084458   -0.104644    0.600344    31.00000    0.07476    0.04830 =
         0.05662   -0.03316    0.02898   -0.02854
F5    4    1.228222   -0.095919    0.602298    31.00000    0.04786    0.05888 =
         0.05886   -0.00419    0.00469    0.00315
F6    4    1.162517   -0.043132    0.528433    31.00000    0.07924    0.06641 =
         0.03164   -0.02221    0.01634   -0.01542
C4    1    1.002303    0.080653    0.567735    31.00000    0.04483    0.05259 =
         0.02999   -0.00714   -0.00598   -0.00774
F7    4    0.951668    0.040222    0.557954    31.00000    0.05953    0.09835 =
         0.04482   -0.01598   -0.01918   -0.03088
F8    4    1.047465    0.114494    0.519725    31.00000    0.08741    0.07467 =
         0.03262    0.01780   -0.00133   -0.01850
F9    4    0.933975    0.139487    0.593376    31.00000    0.04385    0.05135 =
         0.05610   -0.00868   -0.01180    0.00896
Part 0
RESI 0
RESI CCF3 20
O1    3    0.916456    0.008346    0.760286    11.00000    0.02451    0.02425 =
         0.02866   -0.00481   -0.00114   -0.00083
C1    1    0.870428    0.082180    0.773944    11.00000    0.03847    0.02730 =
         0.03361   -0.01250   -0.00610    0.00049
C2    1    0.845361    0.069201    0.837533    11.00000    0.06367    0.05601 =
         0.04101   -0.01736   -0.00283    0.00667
F1    4    0.930111    0.049446    0.857776    11.00000    0.08406    0.08567 =
         0.04982   -0.02963   -0.03621    0.01327
F2    4    0.775064    0.135041    0.855612    11.00000    0.09851    0.07926 =
         0.04945   -0.03832   -0.00251    0.02787
F3    4    0.805996    0.010012    0.858129    11.00000    0.06973    0.07014 =
         0.03890   -0.00038    0.01911    0.00067
C3    1    0.771520    0.129950    0.750623    11.00000    0.04008    0.03891 =
         0.05355   -0.01085   -0.01249    0.00136
F4    4    0.787099    0.124300    0.698605    11.00000    0.05484    0.04218 =
         0.04576   -0.00639   -0.02659   -0.00306
F5    4    0.696299    0.100156    0.779200    11.00000    0.03360    0.05717 =
         0.09087   -0.02304    0.00011   -0.00542
F6    4    0.738048    0.209665    0.751530    11.00000    0.04499    0.03305 =
         0.07246   -0.01544   -0.01765    0.01044
C4    1    0.944860    0.132260    0.753258    11.00000    0.04530    0.03980 =
         0.07025   -0.02878   -0.02246   -0.00116
F7    4    0.943266    0.167235    0.700548    11.00000    0.07195    0.03234 =
         0.06374   -0.00267   -0.00567   -0.02144
F8    4    0.916488    0.191871    0.781525    11.00000    0.07135    0.04705 =
         0.11259   -0.04776   -0.04213    0.00324
F9    4    1.039314    0.085442    0.758664    11.00000    0.04087    0.03865 =
         0.10368   -0.03075   -0.02765   -0.00097
RESI 0
RESI CCF3 21
Part 1 71
O1    3    0.598114   -0.119835    0.445743    71.00000    0.01837    0.02603 =
         0.02490    0.00465   -0.00549   -0.00541
C1    1    0.552393   -0.161051    0.489396    71.00000    0.03052    0.03306 =
         0.02411    0.00397    0.00177   -0.01839
C2    1    0.622230   -0.252092    0.499934    71.00000    0.05860    0.03280 =
         0.03711    0.00994   -0.00651   -0.02040
F1    4    0.617910   -0.289792    0.463909    71.00000    0.10184    0.04490 =
         0.04163   -0.00322    0.00123   -0.04129
F2    4    0.595359   -0.290768    0.550089    71.00000    0.06877    0.04318 =
         0.03079    0.01591   -0.00769   -0.01599
F3    4    0.717803   -0.256043    0.494842    71.00000    0.04741    0.05082 =
         0.05774    0.01809   -0.01345   -0.01189
C3    1    0.525466   -0.126158    0.540631    71.00000    0.05958    0.04990 =
         0.03398   -0.00262   -0.00639   -0.02525
F4    4    0.486956   -0.045688    0.530146    71.00000    0.08050    0.04586 =
         0.03950   -0.00984    0.00474   -0.01678
F5    4    0.612598   -0.146523    0.560238    71.00000    0.08949    0.07966 =
         0.03939   -0.00692   -0.02638   -0.03678
F6    4    0.457315   -0.150873    0.582211    71.00000    0.08090    0.07323 =
         0.03224   -0.00026    0.00551   -0.03509
C4    1    0.464686   -0.175005    0.474359    71.00000    0.06183    0.05279 =
         0.02660   -0.00348   -0.00172   -0.04185
F7    4    0.375025   -0.129146    0.495594    71.00000    0.03599    0.08929 =
         0.06278   -0.01214   -0.00302   -0.04377
F8    4    0.475314   -0.254230    0.495873    71.00000    0.08600    0.05749 =
         0.04374    0.00257   -0.01594   -0.05412
F9    4    0.475963   -0.161852    0.420454    71.00000    0.09676    0.07108 =
         0.02700    0.00297   -0.02114   -0.03996
Part 0
RESI 0
RESI CCF3 22
Part 1 41
O1    3    0.621245    0.044737    0.410694    41.00000    0.03064    0.02945 =
         0.03344   -0.00636   -0.01070   -0.01065
C1    1    0.675049    0.063224    0.437601    41.00000    0.04301    0.04494 =
         0.03898   -0.00981   -0.01033   -0.02590
C2    1    0.784873    0.001856    0.437290    41.00000    0.03929    0.06577 =
         0.05665   -0.00697   -0.02209   -0.02257
F1    4    0.840326    0.012600    0.387627    41.00000    0.04130    0.15019 =
         0.05244   -0.03490   -0.00701   -0.00710
F2    4    0.834813    0.005879    0.471815    41.00000    0.04728    0.06922 =
         0.05678   -0.00388   -0.02785   -0.02620
F3    4    0.788508   -0.073527    0.446640    41.00000    0.04218    0.04956 =
         0.09655   -0.02241   -0.03427    0.00202
C3    1    0.617833    0.068389    0.496834    41.00000    0.06505    0.08764 =
         0.04807   -0.01541   -0.01815   -0.03975
F4    4    0.518727    0.096621    0.501426    41.00000    0.04986    0.11162 =
         0.06705   -0.04906    0.01155   -0.01635
F5    4    0.646296   -0.011494    0.526626    41.00000    0.12712    0.09263 =
         0.03851    0.00949   -0.02808   -0.07427
F6    4    0.646904    0.108539    0.520841    41.00000    0.09801    0.07447 =
         0.06858   -0.03437   -0.03261   -0.02754
C4    1    0.678485    0.149653    0.408281    41.00000    0.07139    0.06194 =
         0.08173    0.01487   -0.03389   -0.03726
F7    4    0.583714    0.206242    0.424602    41.00000    0.09407    0.04656 =
         0.13529   -0.01734   -0.04053   -0.01525
F8    4    0.745804    0.168158    0.424155    41.00000    0.12896    0.08576 =
         0.10072    0.02025   -0.05254   -0.08092
F9    4    0.696364    0.159010    0.355213    41.00000    0.10011    0.10083 =
         0.06186    0.02419   -0.03494   -0.06426
Part 0
RESI 0
RESI CCF3 23
O1    3    1.403681   -0.452466    0.414813    11.00000    0.05063    0.10503 =
         0.05516    0.01225   -0.02639    0.02208
C1    1    1.474129   -0.485914    0.447527    11.00000    0.03035    0.03356 =
         0.03135   -0.00267   -0.01134   -0.00023
C2    1    1.424978   -0.468966    0.505378    11.00000    0.10900    0.05856 =
         0.03518   -0.00547   -0.00318   -0.03531
F1    4    1.415895   -0.394482    0.507192    11.00000    0.25335    0.06820 =
         0.05263   -0.03382    0.03293   -0.06341
F2    4    1.479971   -0.519570    0.542537    11.00000    0.15141    0.09863 =
         0.03912    0.01469   -0.04363   -0.06922
F3    4    1.330987   -0.475491    0.520396    11.00000    0.09197    0.11617 =
         0.05421   -0.02830    0.02730   -0.02365
C3    1    1.510523   -0.579053    0.449481    11.00000    0.04996    0.04836 =
         0.04857   -0.00520    0.00383   -0.02625
F4    4    1.526536   -0.593304    0.400660    11.00000    0.13255    0.09423 =
         0.06418   -0.04724    0.03733   -0.07622
F5    4    1.442816   -0.611473    0.482028    11.00000    0.09703    0.08467 =
         0.04963   -0.01676    0.01055   -0.06413
F6    4    1.597985   -0.617739    0.468808    11.00000    0.05690    0.05268 =
         0.13866    0.01966   -0.02590    0.01743
C4    1    1.563870   -0.456370    0.423253    11.00000    0.08175    0.06087 =
         0.04643   -0.00821   -0.00882   -0.04239
F7    4    1.622582   -0.486677    0.379596    11.00000    0.06780    0.07548 =
         0.06700   -0.02264    0.02149   -0.04207
F8    4    1.623808   -0.474898    0.458641    11.00000    0.12262    0.19368 =
         0.09186   -0.00048   -0.03917   -0.11860
F9    4    1.526328   -0.374412    0.408052    11.00000    0.17149    0.05728 =
         0.06559   -0.01349    0.01237   -0.06563
RESI 0
RESI FBEN 24
Part 1 61
C1    1    0.836298    0.483743    0.545576    61.00000    0.07906    0.04536 =
         0.03419   -0.01260   -0.01094   -0.02836
C2    1    0.912354    0.416160    0.566115    61.00000    0.06030    0.06283 =
         0.04859   -0.02079   -0.01515   -0.02428
C3    1    0.888741    0.353191    0.603700    61.00000    0.06374    0.04604 =
         0.04922   -0.00640   -0.02118   -0.00857
AFIX  43
H3    7    0.941747    0.305966    0.617050    61.00000   -1.20000
AFIX   0
C4    1    0.787795    0.359334    0.621698    61.00000    0.08199    0.05385 =
         0.03584   -0.00453   -0.00655   -0.02910
AFIX  43
H4    7    0.770488    0.317216    0.648924    61.00000   -1.20000
AFIX   0
C5    1    0.710782    0.426667    0.600397    61.00000    0.04804    0.08816 =
         0.05512   -0.00802   -0.00228   -0.02439
AFIX  43
H5    7    0.641082    0.429626    0.611287    61.00000   -1.20000
AFIX   0
C6    1    0.736715    0.489114    0.563281    61.00000    0.07392    0.06927 =
         0.04105   -0.00743   -0.02279   -0.01595
AFIX  43
H6    7    0.684114    0.536640    0.549880    61.00000   -1.20000
AFIX   0
F1    4    0.861837    0.545423    0.509947    61.00000    0.12723    0.05708 =
         0.05066   -0.00519   -0.01200   -0.04890
F2    4    1.009350    0.415527    0.549416    61.00000    0.06201    0.13273 =
         0.07045   -0.03198   -0.00648   -0.03923
Part 0
RESI 0
RESI CCF3 25
O1    3    1.004557    0.552855    0.033976    11.00000    0.03013    0.02446 =
         0.02662   -0.00636   -0.00653   -0.00946
C1    1    1.033808    0.528517   -0.014280    11.00000    0.02704    0.02623 =
         0.02900   -0.00697   -0.00612   -0.00987
C2    1    1.048713    0.597331   -0.063330    11.00000    0.03999    0.03078 =
         0.02742   -0.00726   -0.00489   -0.01029
F1    4    0.958979    0.650045   -0.076071    11.00000    0.04276    0.03067 =
         0.03745    0.00258   -0.01700   -0.00790
F2    4    1.107132    0.570046   -0.108471    11.00000    0.05495    0.04095 =
         0.02774   -0.00621    0.00309   -0.01446
F3    4    1.094610    0.638440   -0.049788    11.00000    0.04930    0.03124 =
         0.04103   -0.00036   -0.00655   -0.02347
C3    1    1.137386    0.456200   -0.013462    11.00000    0.02743    0.02701 =
         0.03155   -0.00950   -0.00863   -0.00502
F4    4    1.135504    0.405786    0.035019    11.00000    0.04135    0.02381 =
         0.04227   -0.00217   -0.01657   -0.00370
F5    4    1.214184    0.483644   -0.020429    11.00000    0.02663    0.03928 =
         0.05693   -0.01375   -0.00968   -0.00664
F6    4    1.159520    0.413346   -0.052145    11.00000    0.04236    0.03428 =
         0.04801   -0.02055   -0.00787   -0.00405
C4    1    0.950861    0.499527   -0.022694    11.00000    0.03325    0.03167 =
         0.03534   -0.00667   -0.01088   -0.01140
F7    4    0.955642    0.427398    0.009278    11.00000    0.05513    0.03837 =
         0.04824   -0.00354   -0.01695   -0.02860
F8    4    0.963772    0.492807   -0.074481    11.00000    0.04732    0.04393 =
         0.03780   -0.01234   -0.01593   -0.01819
F9    4    0.857853    0.551945   -0.009601    11.00000    0.02956    0.04565 =
         0.05519   -0.01538   -0.01335   -0.01068
RESI 0
RESI FBEN 26
Part 1 111
C1    1    0.156778    0.076903    0.228297   111.00000    0.02911    0.06286 =
         0.04555   -0.02111   -0.00248   -0.00997
C2    1    0.092092    0.154983    0.215421   111.00000    0.05068    0.06452 =
         0.06505   -0.00186   -0.00804   -0.02654
C3    1   -0.012317    0.173434    0.227101   111.00000    0.04331    0.07203 =
         0.10980    0.01617   -0.02218   -0.00921
AFIX  43
H3    7   -0.056810    0.227848    0.217997   111.00000   -1.20000
AFIX   0
C4    1   -0.051602    0.112788    0.251942   111.00000    0.04993    0.10545 =
         0.09169   -0.00957   -0.02115   -0.03647
AFIX  43
H4    7   -0.123908    0.125240    0.259258   111.00000   -1.20000
AFIX   0
C5    1    0.009227    0.036620    0.266120   111.00000    0.07386    0.08076 =
         0.05389   -0.02266    0.00267   -0.04222
AFIX  43
H5    7   -0.019630   -0.004527    0.284471   111.00000   -1.20000
AFIX   0
C6    1    0.115646    0.017267    0.253963   111.00000    0.07649    0.05229 =
         0.05386   -0.01403   -0.00492   -0.01549
AFIX  43
H6    7    0.159453   -0.037270    0.263508   111.00000   -1.20000
AFIX   0
F1    4    0.256716    0.060038    0.216031   111.00000    0.03294    0.18375 =
         0.08181   -0.05879    0.00329   -0.02062
F2    4    0.133620    0.212369    0.190343   111.00000    0.15224    0.10766 =
         0.10958   -0.00637    0.02028   -0.09522
Part 0
RESI 0
RESI FBEN 27
Part 1 11
C1    1    0.409999   -0.163350    0.882028    11.00000    0.10007    0.07289 =
         0.06842   -0.02946    0.02079   -0.02919
C2    1    0.501787   -0.192426    0.899558    11.00000    0.10988    0.08795 =
         0.06444   -0.04794   -0.01650    0.01860
C3    1    0.564400   -0.143000    0.882661    11.00000    0.14506    0.15997 =
         0.11488   -0.09554    0.01070   -0.02167
AFIX  43
H3    7    0.627526   -0.160983    0.895188    11.00000   -1.20000
AFIX   0
C4    1    0.534217   -0.072250    0.849578    11.00000    0.14177    0.15186 =
         0.11480   -0.08458    0.05682   -0.07100
AFIX  43
H4    7    0.576799   -0.039842    0.836328    11.00000   -1.20000
AFIX   0
C5    1    0.438939   -0.045708    0.834333    11.00000    0.14785    0.10380 =
         0.08898   -0.05823    0.03147   -0.04924
AFIX  43
H5    7    0.416431    0.007448    0.812907    11.00000   -1.20000
AFIX   0
C6    1    0.375561   -0.089134    0.847414    11.00000    0.12541    0.05307 =
         0.05858   -0.01903    0.01344   -0.00787
AFIX  43
H6    7    0.313138   -0.070410    0.834067    11.00000   -1.20000
AFIX   0
F1    4    0.348888   -0.204835    0.897757    11.00000    0.20268    0.12765 =
         0.12390   -0.06164    0.05241   -0.10458
F2    4    0.539572   -0.261739    0.931106    11.00000    0.35602    0.10008 =
         0.08903   -0.03980   -0.06178    0.08656
Part 0
RESI 0
RESI CCF3 28
PART 2  -21
O1    3    0.861900    0.705723    0.037939   -21.00000    0.02194    0.02076 =
         0.03140   -0.00184   -0.01132   -0.00623
C1    1    0.800248    0.784142    0.026579   -21.00000    0.03200    0.01885 =
         0.03345   -0.00669   -0.00822   -0.00544
C2    1    0.732721    0.789183   -0.013228   -21.00000    0.01851    0.02632 =
         0.04949   -0.00977   -0.01447    0.00732
F1    4    0.787081    0.789406   -0.064298   -21.00000    0.04631    0.04269 =
         0.03646   -0.01091   -0.01959    0.00368
F2    4    0.650968    0.857118   -0.015635   -21.00000    0.02781    0.03290 =
         0.06029   -0.00972   -0.01612    0.00781
F3    4    0.700133    0.726419    0.002739   -21.00000    0.03590    0.03741 =
         0.08735   -0.00600   -0.02826   -0.01361
C3    1    0.727429    0.811651    0.078783   -21.00000    0.04036    0.02099 =
         0.03534   -0.00136   -0.00614    0.00341
F4    4    0.779274    0.786248    0.120707   -21.00000    0.05928    0.04356 =
         0.02904   -0.00771   -0.01001   -0.00975
F5    4    0.652779    0.780991    0.096257   -21.00000    0.03573    0.04874 =
         0.04809   -0.00202    0.01065   -0.00823
F6    4    0.684362    0.893043    0.072640   -21.00000    0.04381    0.02730 =
         0.05363   -0.01747    0.00403    0.00568
C4    1    0.864726    0.840267   -0.000577   -21.00000    0.02743    0.01566 =
         0.04147   -0.00201   -0.01467   -0.00045
F7    4    0.901089    0.855638    0.036029   -21.00000    0.04714    0.03212 =
         0.04814   -0.00448   -0.01774   -0.01299
F8    4    0.811617    0.911424   -0.028176   -21.00000    0.04307    0.02206 =
         0.05014    0.00627   -0.00883   -0.00663
F9    4    0.945847    0.805032   -0.036375   -21.00000    0.03267    0.04222 =
         0.04536   -0.01197   -0.00079   -0.01085
PART 0
RESI 0
RESI CCF3 29
PART 1  21
O1    3    0.859523    0.707003    0.043405    21.00000    0.02409    0.02231 =
         0.03627   -0.00171   -0.00879    0.00071
C1    1    0.798818    0.785983    0.037379    21.00000    0.02616    0.02120 =
         0.03545    0.00202   -0.01409   -0.00614
C2    1    0.688158    0.788963    0.040088    21.00000    0.02355    0.03074 =
         0.05797    0.00733   -0.01523   -0.00753
F1    4    0.646137    0.768145    0.091813    21.00000    0.03038    0.05026 =
         0.05594    0.00553   -0.00262   -0.01116
F2    4    0.628088    0.863620    0.019544    21.00000    0.02904    0.04305 =
         0.07311    0.01587   -0.01765    0.00715
F3    4    0.688839    0.738947    0.011786    21.00000    0.03864    0.04441 =
         0.08123   -0.00348   -0.03337   -0.00901
C3    1    0.835280    0.833381   -0.019442    21.00000    0.03268    0.02544 =
         0.03566   -0.00382   -0.00635   -0.00017
F4    4    0.936631    0.815236   -0.030460    21.00000    0.03381    0.03230 =
         0.04189   -0.00735    0.00380   -0.01285
F5    4    0.809707    0.815401   -0.059381    21.00000    0.04614    0.04341 =
         0.03909   -0.00577   -0.01198   -0.00986
F6    4    0.791037    0.913687   -0.022661    21.00000    0.04595    0.02495 =
         0.04475    0.00265   -0.00261   -0.00880
C4    1    0.800602    0.825360    0.082750    21.00000    0.04943    0.02812 =
         0.04469   -0.01008   -0.01210   -0.01124
F7    4    0.882339    0.847615    0.072066    21.00000    0.05765    0.02591 =
         0.05856   -0.01411   -0.01422   -0.01444
F8    4    0.716928    0.891254    0.089317    21.00000    0.05145    0.03324 =
         0.04716   -0.00918   -0.00034    0.00241
F9    4    0.802117    0.773048    0.131238    21.00000    0.05700    0.03707 =
         0.03712   -0.01162   -0.01114   -0.00726
PART 0
RESI 0
RESI CCF3 30
O1    3    0.536920    1.260301    0.038493    11.00000    0.02231    0.02941 =
         0.02809   -0.00841   -0.00292   -0.01163
C1    1    0.450982    1.240546    0.059148    11.00000    0.02059    0.02822 =
         0.03167   -0.01005   -0.00412   -0.01095
C2    1    0.370542    1.299990    0.096496    11.00000    0.01985    0.04461 =
         0.03522   -0.01156   -0.00259   -0.00871
F1    4    0.395324    1.280379    0.146128    11.00000    0.03636    0.06743 =
         0.03115   -0.01622   -0.00024   -0.01979
F2    4    0.275997    1.296843    0.104370    11.00000    0.02237    0.06452 =
         0.04799   -0.01156   -0.00141   -0.01323
F3    4    0.367390    1.375012    0.074675    11.00000    0.04504    0.03618 =
         0.04945   -0.01378   -0.00065   -0.00938
C3    1    0.404835    1.246524    0.009985    11.00000    0.02714    0.03915 =
         0.04237   -0.00893   -0.00891   -0.01419
F4    4    0.478222    1.213342   -0.030004    11.00000    0.03754    0.05245 =
         0.04385   -0.01938   -0.00977   -0.01378
F5    4    0.358198    1.322953   -0.011898    11.00000    0.03377    0.04110 =
         0.03933   -0.00605   -0.01543   -0.00670
F6    4    0.336730    1.207841    0.023743    11.00000    0.04254    0.06584 =
         0.05500   -0.00640   -0.01645   -0.03501
C4    1    0.477356    1.152451    0.092902    11.00000    0.03356    0.03749 =
         0.04712   -0.00025   -0.01122   -0.01977
F7    4    0.521464    1.097985    0.059891    11.00000    0.04979    0.02727 =
         0.06257   -0.00703   -0.01270   -0.01263
F8    4    0.394601    1.136857    0.124157    11.00000    0.04378    0.04998 =
         0.05733    0.00491   -0.00669   -0.02830
F9    4    0.543087    1.138521    0.125080    11.00000    0.04319    0.04244 =
         0.04701    0.00895   -0.02042   -0.01677
RESI 0
RESI CCF3 18
O1    3    1.260654   -0.433904    0.357839    11.00000    0.11949    0.12443 =
         0.05893   -0.04595    0.02497   -0.10601
C1    1    1.207783   -0.483246    0.365300    11.00000    0.06827    0.04784 =
         0.04894   -0.01134   -0.00565   -0.04039
C2    1    1.149212   -0.455146    0.317051    11.00000    0.08171    0.05062 =
         0.05395   -0.00692   -0.01656   -0.02298
F1    4    1.213060   -0.476819    0.271394    11.00000    0.08360    0.07500 =
         0.05347   -0.00894   -0.01940   -0.03619
F2    4    1.075621   -0.486766    0.326888    11.00000    0.07327    0.09289 =
         0.08056   -0.00225   -0.03315   -0.03887
F3    4    1.103996   -0.375377    0.305733    11.00000    0.14981    0.04796 =
         0.07847    0.00459   -0.01353   -0.01585
C3    1    1.129135   -0.480498    0.419837    11.00000    0.07682    0.06935 =
         0.04486   -0.01051   -0.00156   -0.05373
F4    4    1.172425   -0.485266    0.460658    11.00000    0.10755    0.14374 =
         0.04142   -0.02737    0.01025   -0.09624
F5    4    1.049687   -0.411019    0.417200    11.00000    0.08565    0.05826 =
         0.09873   -0.02477    0.02456   -0.04111
F6    4    1.091662   -0.540749    0.434383    11.00000    0.06650    0.06004 =
         0.06853   -0.00387   -0.00602   -0.04728
C4    1    1.280219   -0.571833    0.365103    11.00000    0.05849    0.06457 =
         0.05131   -0.00605   -0.01437   -0.02956
F7    4    1.313069   -0.604962    0.412654    11.00000    0.06453    0.12124 =
         0.06251    0.01184   -0.02770   -0.02731
F8    4    1.237149   -0.618817    0.356518    11.00000    0.08721    0.04522 =
         0.08255   -0.01116   -0.01775   -0.03276
F9    4    1.363671   -0.574755    0.325744    11.00000    0.05858    0.09475 =
         0.06359   -0.01252   -0.00338   -0.02285
RESI 0
RESI CCF3 31
PART 2  -31
O1    3    1.035703    0.008205    0.655256   -31.00000    0.04249    0.02700 =
         0.02206   -0.00392    0.00136   -0.01270
C1    1    1.083265    0.020918    0.602418   -31.00000    0.03209    0.03007 =
         0.02248   -0.00176   -0.00054   -0.01467
C2    1    1.101140   -0.049427    0.574333   -31.00000    0.05801    0.05016 =
         0.03863   -0.02200    0.00452   -0.02698
F1    4    1.013822   -0.040932    0.561464   -31.00000    0.07757    0.12221 =
         0.03231   -0.02616    0.00331   -0.06829
F2    4    1.171297   -0.051228    0.528413   -31.00000    0.07209    0.06118 =
         0.04005   -0.01754    0.01802   -0.02286
F3    4    1.135392   -0.121384    0.607254   -31.00000    0.07148    0.03838 =
         0.05702   -0.01974    0.01265   -0.02088
C3    1    1.188683    0.027557    0.600064   -31.00000    0.04736    0.07666 =
         0.04520   -0.02207    0.01106   -0.04189
F4    4    1.181746    0.070083    0.635648   -31.00000    0.08090    0.09564 =
         0.06249   -0.02815    0.01517   -0.07297
F5    4    1.257257   -0.044455    0.614577   -31.00000    0.02496    0.11912 =
         0.06293   -0.02809    0.00595   -0.01541
F6    4    1.225732    0.060074    0.549903   -31.00000    0.06477    0.09812 =
         0.05586   -0.01367    0.01939   -0.06434
C4    1    1.015720    0.102519    0.571827   -31.00000    0.06879    0.04876 =
         0.02686   -0.00254   -0.00613    0.00750
F7    4    1.022001    0.165792    0.585088   -31.00000    0.13725    0.02603 =
         0.04401    0.00393    0.01305   -0.01470
F8    4    1.041901    0.109782    0.517160   -31.00000    0.08895    0.06906 =
         0.02260    0.00970   -0.01293   -0.02079
F9    4    0.917476    0.105204    0.584774   -31.00000    0.05190    0.08318 =
         0.04123    0.00231   -0.02160    0.02392
PART 0
RESI 0
RESI CCF3 32
PART 2  -41
O1    3    0.610378    0.038921    0.419380   -41.00000    0.03745    0.04830 =
         0.03839   -0.02204   -0.00364   -0.01551
C1    1    0.673710    0.070742    0.427508   -41.00000    0.05435    0.05556 =
         0.04232   -0.01812   -0.01095   -0.03066
C2    1    0.724956    0.017449    0.477435   -41.00000    0.06806    0.10418 =
         0.07385   -0.00026   -0.03253   -0.04144
F1    4    0.755775   -0.058808    0.474295   -41.00000    0.04889    0.08249 =
         0.11337   -0.00066   -0.05511   -0.01330
F2    4    0.808326    0.032930    0.475563   -41.00000    0.06368    0.09646 =
         0.06160   -0.00565   -0.03563   -0.04037
F3    4    0.649355    0.035491    0.522755   -41.00000    0.11283    0.11813 =
         0.05332   -0.00818   -0.02570   -0.06635
C3    1    0.612245    0.157619    0.440598   -41.00000    0.08110    0.06393 =
         0.12056   -0.03587   -0.02472   -0.03171
F4    4    0.603493    0.207929    0.389976   -41.00000    0.10180    0.04109 =
         0.15959    0.01116   -0.02865   -0.03541
F5    4    0.524242    0.158941    0.473616   -41.00000    0.08882    0.09166 =
         0.08941   -0.06709    0.00197   -0.03742
F6    4    0.663581    0.174932    0.470036   -41.00000    0.10037    0.16587 =
         0.19343   -0.13506   -0.00515   -0.06771
C4    1    0.756429    0.084444    0.376495   -41.00000    0.07004    0.06670 =
         0.06007   -0.00595   -0.01524   -0.05059
F7    4    0.715675    0.110077    0.332351   -41.00000    0.07141    0.05146 =
         0.03937   -0.00693   -0.00967   -0.03679
F8    4    0.799752    0.133365    0.380790   -41.00000    0.06259    0.08057 =
         0.07089   -0.00823   -0.00900   -0.05911
F9    4    0.832191    0.015381    0.367060   -41.00000    0.04045    0.10998 =
         0.05481   -0.01846    0.00018   -0.02747
PART 0
RESI 0
RESI CCF3 33
PART 2  -51
O1    3    0.465847    0.010837    0.384425   -51.00000    0.01733    0.04332 =
         0.03856   -0.00518   -0.00344   -0.00552
C1    1    0.396865    0.077101    0.359872   -51.00000    0.02732    0.03746 =
         0.03808   -0.00329   -0.00671   -0.00243
C2    1    0.355190    0.144233    0.393830   -51.00000    0.06734    0.05035 =
         0.06322   -0.01536   -0.01478   -0.00334
F1    4    0.419887    0.188158    0.378211   -51.00000    0.08537    0.03522 =
         0.14181   -0.01170   -0.06212   -0.01201
F2    4    0.264171    0.199592    0.383959   -51.00000    0.06274    0.02266 =
         0.06468   -0.00350    0.00666    0.01104
F3    4    0.349837    0.117284    0.447077   -51.00000    0.04881    0.04376 =
         0.04932   -0.02341   -0.00501   -0.00518
C3    1    0.301835    0.054769    0.361286   -51.00000    0.04992    0.06583 =
         0.08393    0.00344   -0.03892   -0.01170
F4    4    0.333628   -0.016514    0.347411   -51.00000    0.06371    0.05906 =
         0.10169   -0.00313   -0.05638   -0.01765
F5    4    0.246783    0.053535    0.413312   -51.00000    0.02445    0.14206 =
         0.07158    0.04955   -0.01481   -0.00989
F6    4    0.245948    0.109374    0.324621   -51.00000    0.03417    0.07954 =
         0.05851   -0.00219   -0.02571    0.00892
C4    1    0.442791    0.109413    0.300339   -51.00000    0.03541    0.05242 =
         0.05343    0.00562   -0.00588    0.00818
F7    4    0.441283    0.059798    0.269937   -51.00000    0.05907    0.10623 =
         0.04017   -0.02659   -0.04010    0.02604
F8    4    0.387928    0.187711    0.282532   -51.00000    0.06992    0.03923 =
         0.04656    0.02435    0.01123    0.01902
F9    4    0.538211    0.105385    0.297670   -51.00000    0.03624    0.03382 =
         0.05659    0.01761    0.00267   -0.00625
PART 0
RESI 0
RESI FBEN 34
PART 2  -61
C1    1    0.849618    0.485276    0.553634   -61.00000    0.09410    0.04530 =
         0.03565   -0.01978   -0.01182   -0.02802
C2    1    0.752377    0.481583    0.568141   -61.00000    0.08190    0.05883 =
         0.05267   -0.01123   -0.01098   -0.01597
C3    1    0.735286    0.412125    0.599138   -61.00000    0.05585    0.06512 =
         0.03966   -0.02304   -0.00482   -0.01797
AFIX  43
H3    7    0.667799    0.409858    0.609795   -61.00000   -1.20000
AFIX   0
C4    1    0.818742    0.345303    0.614562   -61.00000    0.06953    0.05429 =
         0.03843   -0.00781   -0.00856   -0.02255
AFIX  43
H4    7    0.808712    0.296081    0.634917   -61.00000   -1.20000
AFIX   0
C5    1    0.915380    0.349612    0.600738   -61.00000    0.06374    0.04604 =
         0.04922   -0.00640   -0.02118   -0.00857
AFIX  43
H5    7    0.971879    0.304046    0.612308   -61.00000   -1.20000
AFIX   0
C6    1    0.930371    0.419787    0.570185   -61.00000    0.08161    0.05909 =
         0.04501   -0.01940   -0.01982   -0.03346
AFIX  43
H6    7    0.997468    0.422804    0.560482   -61.00000   -1.20000
AFIX   0
F1    4    0.860487    0.554160    0.522927   -61.00000    0.13260    0.06764 =
         0.05805   -0.00105   -0.01383   -0.04841
F2    4    0.678337    0.547534    0.549437   -61.00000    0.13910    0.09297 =
         0.14377    0.00002   -0.09563   -0.01114
PART 0
RESI 0
RESI CCF3 35
PART 2  -71
O1    3    0.563832   -0.088518    0.464437   -71.00000    0.02072    0.02876 =
         0.02158    0.00172    0.00141   -0.00457
C1    1    0.548591   -0.157757    0.495343   -71.00000    0.04057    0.03007 =
         0.02353    0.00300   -0.00515   -0.01271
C2    1    0.651986   -0.228331    0.489792   -71.00000    0.05810    0.03316 =
         0.03908    0.00390   -0.01894   -0.01216
F1    4    0.671971   -0.256718    0.443605   -71.00000    0.08303    0.03336 =
         0.05091   -0.01752   -0.00522   -0.00072
F2    4    0.655647   -0.292934    0.531416   -71.00000    0.08457    0.02986 =
         0.04870    0.00738   -0.01789   -0.01090
F3    4    0.732534   -0.207072    0.488072   -71.00000    0.04245    0.05091 =
         0.06597    0.00746   -0.02060   -0.00955
C3    1    0.516069   -0.147953    0.556220   -71.00000    0.07429    0.04735 =
         0.02738   -0.00035   -0.00773   -0.03519
F4    4    0.445954   -0.075962    0.560817   -71.00000    0.08050    0.04586 =
         0.03950   -0.00984    0.00474   -0.01678
F5    4    0.595989   -0.155232    0.576895   -71.00000    0.08705    0.06286 =
         0.03404    0.00407   -0.02098   -0.04548
F6    4    0.475024   -0.203399    0.586739   -71.00000    0.09272    0.05895 =
         0.03153    0.00097   -0.00157   -0.05029
C4    1    0.452781   -0.159622    0.480746   -71.00000    0.06752    0.07293 =
         0.03281    0.01004   -0.01468   -0.04506
F7    4    0.375145   -0.087421    0.483802   -71.00000    0.03717    0.10284 =
         0.06488    0.02015   -0.00012   -0.02652
F8    4    0.413093   -0.216005    0.512326   -71.00000    0.06483    0.09742 =
         0.05425    0.02100   -0.00830   -0.05461
F9    4    0.468792   -0.166725    0.428999   -71.00000    0.09768    0.07789 =
         0.02980    0.01633   -0.03061   -0.05083
PART 0
RESI 0
RESI CCF3 36
PART 2  -81
O1    3    0.736213    1.187983    0.060235   -81.00000    0.02121    0.02081 =
         0.02657   -0.00667   -0.01255   -0.00829
C1    1    0.819714    1.128854    0.040605   -81.00000    0.02662    0.02604 =
         0.03404   -0.00741   -0.00490   -0.00674
C2    1    0.825593    1.046593    0.080370   -81.00000    0.04736    0.01684 =
         0.04929   -0.00812   -0.00657   -0.00859
F1    4    0.810105    1.053918    0.132291   -81.00000    0.05662    0.03797 =
         0.04321    0.00489   -0.00975   -0.01346
F2    4    0.916023    0.988317    0.070322   -81.00000    0.04946    0.02477 =
         0.05834   -0.00253   -0.00876   -0.00435
F3    4    0.753128    1.021388    0.075969   -81.00000    0.05244    0.04744 =
         0.08259   -0.02725    0.00750   -0.02836
C3    1    0.812863    1.126278   -0.017523   -81.00000    0.02966    0.04129 =
         0.03873   -0.01735   -0.00513   -0.00614
F4    4    0.829027    1.190143   -0.053572   -81.00000    0.04883    0.05685 =
         0.03720   -0.00393    0.00230   -0.00732
F5    4    0.718304    1.131006   -0.018994   -81.00000    0.03266    0.05456 =
         0.05955   -0.02805   -0.01400   -0.00176
F6    4    0.878604    1.059101   -0.034906   -81.00000    0.03054    0.04841 =
         0.05294   -0.02804    0.00260   -0.01006
C4    1    0.917978    1.147427    0.037015   -81.00000    0.03062    0.03694 =
         0.04325   -0.02076    0.00009   -0.00943
F7    4    0.905976    1.224943    0.013868   -81.00000    0.04215    0.04333 =
         0.06621   -0.01855    0.00417   -0.02347
F8    4    0.999191    1.100777    0.007955   -81.00000    0.02193    0.04194 =
         0.04924   -0.01320    0.00033   -0.00578
F9    4    0.935957    1.134924    0.087205   -81.00000    0.04457    0.06300 =
         0.06553   -0.03026   -0.03044   -0.00346
PART 0
RESI 0
RESI CCF3 37
PART 2  -91
O1    3    0.600936    1.315543    0.109821   -91.00000    0.03063    0.04029 =
         0.02825   -0.01382   -0.01869   -0.01644
C1    1    0.624866    1.327087    0.153847   -91.00000    0.03768    0.03523 =
         0.01738   -0.00769   -0.01424   -0.01704
C2    1    0.606224    1.261437    0.204416   -91.00000    0.06345    0.04099 =
         0.03110    0.00137   -0.01203   -0.02920
F1    4    0.506396    1.279235    0.225575   -91.00000    0.06825    0.08253 =
         0.04860    0.00158    0.00192   -0.04415
F2    4    0.649906    1.257128    0.245283   -91.00000    0.07525    0.06428 =
         0.02292    0.00427   -0.01214   -0.04305
F3    4    0.642081    1.189176    0.190749   -91.00000    0.08282    0.04563 =
         0.04147   -0.00047   -0.01220   -0.04060
C3    1    0.739863    1.318461    0.140343   -91.00000    0.04179    0.05448 =
         0.03626   -0.01950   -0.01169   -0.02455
F4    4    0.764311    1.352796    0.088148   -91.00000    0.04173    0.09206 =
         0.03664   -0.01295   -0.00206   -0.03798
F5    4    0.800857    1.241344    0.146659   -91.00000    0.04153    0.05623 =
         0.08485   -0.03074   -0.02822   -0.00646
F6    4    0.763932    1.354175    0.171199   -91.00000    0.03988    0.06347 =
         0.03952   -0.01604   -0.01622   -0.03187
C4    1    0.556265    1.413120    0.164173   -91.00000    0.05121    0.04180 =
         0.02675   -0.01553   -0.01732   -0.01229
F7    4    0.590241    1.470119    0.128259   -91.00000    0.09799    0.03078 =
         0.05535    0.00909   -0.03318   -0.02041
F8    4    0.556197    1.422837    0.213754   -91.00000    0.05255    0.05116 =
         0.03965   -0.03252   -0.01158   -0.00779
F9    4    0.459616    1.430048    0.160303   -91.00000    0.04954    0.05570 =
         0.06420   -0.04057   -0.02188   -0.00143
PART 0
RESI 0
RESI CCF3 38
PART 2  -101
O1    3    0.151962    0.389738    0.727016  -101.00000    0.01660    0.02697 =
         0.01579   -0.01018   -0.00467   -0.00001
C1    1    0.094877    0.463665    0.702517  -101.00000    0.02539    0.03423 =
         0.04927    0.00349   -0.01224   -0.00235
C2    1    0.081634    0.531763    0.731046  -101.00000    0.04878    0.03011 =
         0.07891   -0.00602   -0.01816   -0.00438
F1    4    0.064336    0.507941    0.785770  -101.00000    0.05740    0.05094 =
         0.07615   -0.02596   -0.01894   -0.00488
F2    4   -0.000120    0.598477    0.719087  -101.00000    0.07035    0.04800 =
         0.09435   -0.01038   -0.01441    0.02039
F3    4    0.166081    0.551158    0.718221  -101.00000    0.07381    0.05229 =
         0.11041   -0.00898   -0.01822   -0.03014
C3    1    0.148186    0.481973    0.642076  -101.00000    0.05153    0.04828 =
         0.04943    0.01384   -0.00730   -0.00767
F4    4    0.137069    0.437606    0.612897  -101.00000    0.06508    0.06340 =
         0.04884    0.00177   -0.00396   -0.01138
F5    4    0.247770    0.466211    0.639281  -101.00000    0.05137    0.06185 =
         0.05312    0.01435   -0.00220   -0.01682
F6    4    0.108724    0.559982    0.618752  -101.00000    0.07294    0.05732 =
         0.07221    0.02732   -0.02813   -0.02018
C4    1   -0.013216    0.462971    0.703881  -101.00000    0.02454    0.05327 =
         0.07210   -0.00896   -0.01690   -0.00335
F7    4   -0.003964    0.393971    0.691034  -101.00000    0.05104    0.05299 =
         0.08437   -0.00809   -0.03098   -0.01175
F8    4   -0.061597    0.523045    0.667515  -101.00000    0.02889    0.05261 =
         0.08723   -0.00718   -0.02465   -0.00437
F9    4   -0.070327    0.467100    0.753421  -101.00000    0.02465    0.06341 =
         0.07562   -0.01370   -0.01192   -0.01136
PART 0
RESI 0

RESI 40
MG1   5   -0.397049    0.652654    0.735740    11.00000    0.02702    0.02271 =
         0.03250   -0.00002   -0.00982   -0.01097
N1    2   -0.513863    0.639653    0.807139    11.00000    0.03146    0.03767 =
         0.03367    0.00107   -0.01414   -0.01049
C1    1   -0.574502    0.628305    0.843823    11.00000    0.02252    0.02911 =
         0.03624    0.00163   -0.01161    0.00010
N2    2   -0.316581    0.524765    0.749004    11.00000    0.02925    0.03358 =
         0.03520   -0.00036   -0.00836   -0.01264
C2    1   -0.654426    0.616048    0.890455    11.00000    0.03454    0.05792 =
         0.03889    0.00382    0.00001   -0.00845
AFIX 137
H2A   7   -0.719951    0.634732    0.877925    11.00000   -1.50000
H2B   7   -0.661051    0.647010    0.917531    11.00000   -1.50000
H2C   7   -0.635940    0.558171    0.907221    11.00000   -1.50000
AFIX   0
N3    2   -0.307722    0.662433    0.786850    11.00000    0.02998    0.02754 =
         0.04067    0.00097   -0.01026   -0.00849
C3    1   -0.259326    0.663604    0.814159    11.00000    0.03590    0.02832 =
         0.03643    0.00039   -0.01496   -0.00885
N4    2   -0.470930    0.782831    0.718996    11.00000    0.03164    0.02679 =
         0.03704   -0.00424   -0.00824   -0.01049
C4    1   -0.195424    0.662419    0.850918    11.00000    0.05378    0.05735 =
         0.04891   -0.00557   -0.02248   -0.02502
AFIX 137
H4A   7   -0.125387    0.624775    0.841922    11.00000   -1.50000
H4B   7   -0.224785    0.644600    0.889068    11.00000   -1.50000
H4C   7   -0.193799    0.717099    0.846097    11.00000   -1.50000
AFIX   0
N5    2   -0.282232    0.664643    0.663453    11.00000    0.03454    0.02892 =
         0.04045   -0.00047   -0.01964   -0.01158
C5    1   -0.272053    0.456318    0.756718    11.00000    0.02999    0.02577 =
         0.03421   -0.00149   -0.00789   -0.00852
N6    2   -0.492003    0.644668    0.687000    11.00000    0.03681    0.03016 =
         0.03769   -0.00064   -0.00778   -0.01742
C7    1   -0.507230    0.851220    0.706360    11.00000    0.02919    0.03049 =
         0.04036   -0.00671   -0.01080   -0.01228
C8    1   -0.553851    0.938694    0.689732    11.00000    0.03740    0.02108 =
         0.06873   -0.00413   -0.02123   -0.00379
AFIX 137
H8A   7   -0.528797    0.955221    0.650632    11.00000   -1.50000
H8B   7   -0.535452    0.966108    0.711037    11.00000   -1.50000
H8C   7   -0.628723    0.953705    0.696320    11.00000   -1.50000
AFIX   0
C9    1   -0.216809    0.672095    0.626935    11.00000    0.03043    0.02991 =
         0.03528   -0.00093   -0.01079   -0.01076
C10   1   -0.135423    0.682581    0.582266    11.00000    0.03792    0.06278 =
         0.03635   -0.00591   -0.00022   -0.02090
AFIX 137
H10A  7   -0.154290    0.739664    0.563554    11.00000   -1.20000
H10B  7   -0.124302    0.648423    0.556333    11.00000   -1.20000
H10C  7   -0.072181    0.666806    0.596450    11.00000   -1.20000
AFIX   0
C11   1   -0.545458    0.646329    0.660961    11.00000    0.03725    0.03635 =
         0.02753   -0.00386   -0.00461   -0.01803
C12   1   -0.615771    0.649895    0.628527    11.00000    0.06214    0.06352 =
         0.04155   -0.00271   -0.02188   -0.03473
AFIX 137
H12A  7   -0.647360    0.706279    0.610568    11.00000   -1.50000
H12B  7   -0.669435    0.629375    0.652451    11.00000   -1.50000
H12C  7   -0.578008    0.616441    0.600655    11.00000   -1.50000
AFIX   0
C6    1   -0.216211    0.369539    0.765458    11.00000    0.04726    0.02742 =
         0.04383   -0.00365   -0.01057   -0.01135
AFIX 137
H6A   7   -0.259312    0.341211    0.792631    11.00000   -1.50000
H6B   7   -0.153314    0.357921    0.778826    11.00000   -1.50000
H6C   7   -0.198275    0.350846    0.730821    11.00000   -1.50000
AFIX   0
RESI 0
RESI 41
MG1   5    0.947712    0.311989    0.406347    11.00000    0.02878    0.02626 =
         0.03130   -0.00360   -0.00924   -0.00860
C1    1    1.118612    0.335649    0.293919    11.00000    0.02528    0.02743 =
         0.03415   -0.00183   -0.00821   -0.00227
N2    2    0.833475    0.335107    0.359319    11.00000    0.03043    0.03326 =
         0.03586   -0.00307   -0.01219   -0.01230
C2    1    1.195611    0.345283    0.245677    11.00000    0.03391    0.05328 =
         0.03677    0.00110   -0.00430   -0.01174
AFIX 137
H2A   7    1.201912    0.310317    0.221305    11.00000   -1.50000
H2B   7    1.261854    0.329970    0.256694    11.00000   -1.50000
H2C   7    1.175147    0.402077    0.226402    11.00000   -1.50000
AFIX   0
N3    2    0.839801    0.287665    0.480483    11.00000    0.03143    0.03886 =
         0.03839   -0.00727   -0.00709   -0.01126
C3    1    0.773643    0.349152    0.334698    11.00000    0.02966    0.03564 =
         0.02267   -0.00439   -0.00432   -0.01205
N4    2    1.059417    0.291125    0.453983    11.00000    0.03183    0.02822 =
         0.03821   -0.00763   -0.00755   -0.00863
C4    1    0.696715    0.367801    0.301197    11.00000    0.03767    0.06680 =
         0.03284   -0.00628   -0.01432   -0.02181
AFIX 137
H4A   7    0.730934    0.363539    0.263281    11.00000   -1.50000
H4B   7    0.647990    0.423134    0.302183    11.00000   -1.50000
H4C   7    0.659760    0.329205    0.315717    11.00000   -1.50000
AFIX   0
N5    2    0.892348    0.440153    0.404950    11.00000    0.02906    0.03200 =
         0.04317   -0.00642   -0.01161   -0.00729
C5    1    0.783339    0.267876    0.515242    11.00000    0.02568    0.04462 =
         0.03696   -0.00320   -0.01247   -0.00847
N6    2    0.999747    0.186686    0.401869    11.00000    0.03338    0.03399 =
         0.03710   -0.00260   -0.01155   -0.00961
C7    1    1.121568    0.281363    0.477364    11.00000    0.04262    0.02435 =
         0.04193    0.00133   -0.01808   -0.01011
C8    1    1.201945    0.269312    0.505498    11.00000    0.05367    0.04389 =
         0.05915    0.00370   -0.03631   -0.01427
AFIX 137
H8A   7    1.263429    0.224842    0.493857    11.00000   -1.50000
H8B   7    1.178892    0.255652    0.545142    11.00000   -1.50000
H8C   7    1.218148    0.319251    0.496619    11.00000   -1.50000
AFIX   0
C9    1    0.862982    0.508881    0.395447    11.00000    0.03561    0.03513 =
         0.04250   -0.00860   -0.01355   -0.00563
C10   1    0.827886    0.596931    0.382290    11.00000    0.06219    0.03314 =
         0.06811   -0.01107   -0.02096   -0.00784
AFIX 137
H10A  7    0.813828    0.615893    0.344830    11.00000   -1.50000
H10B  7    0.881165    0.615607    0.385145    11.00000   -1.50000
H10C  7    0.764953    0.618785    0.408005    11.00000   -1.50000
AFIX   0
C11   1    1.024164    0.119614    0.401917    11.00000    0.03580    0.03529 =
         0.03533   -0.00607   -0.01135   -0.01233
C12   1    1.055379    0.034138    0.402569    11.00000    0.06656    0.02755 =
         0.06829   -0.01326   -0.01479   -0.01159
AFIX 137
H12A  7    1.129683    0.012601    0.389596    11.00000   -1.20000
H12B  7    1.019388    0.026105    0.378510    11.00000   -1.20000
H12C  7    1.038297    0.005565    0.440043    11.00000   -1.20000
AFIX   0
C6    1    0.707169    0.243580    0.559674    11.00000    0.03680    0.07573 =
         0.05011   -0.00944    0.00233   -0.03160
AFIX 137
H6A   7    0.647367    0.291784    0.566996    11.00000   -1.50000
H6B   7    0.737394    0.216652    0.592798    11.00000   -1.50000
H6C   7    0.685680    0.206015    0.549017    11.00000   -1.50000
AFIX   0
N1    2    1.057528    0.328411    0.332233    11.00000    0.03177    0.02775 =
         0.03641   -0.00566   -0.01366   -0.00733
RESI 0
RESI 42
MG1   5    1.313586    0.953319    0.054196    11.00000    0.02485    0.02564 =
         0.02706   -0.00323   -0.00674   -0.00980
C1    1    1.164739    1.142911    0.059718    11.00000    0.02867    0.03973 =
         0.03585   -0.00658   -0.01191   -0.01470
N2    2    1.422145    0.997942   -0.008890    11.00000    0.02462    0.02729 =
         0.03523   -0.00140   -0.00982   -0.00514
C2    1    1.099769    1.227159    0.061417    11.00000    0.04409    0.03486 =
         0.07231   -0.02099   -0.01129   -0.00719
AFIX 137
H2A   7    1.088464    1.256645    0.024346    11.00000   -1.50000
H2B   7    1.133596    1.252595    0.075726    11.00000   -1.50000
H2C   7    1.033584    1.228857    0.085320    11.00000   -1.50000
AFIX   0
N3    2    1.406993    0.827744    0.053115    11.00000    0.02602    0.02941 =
         0.03264   -0.00257   -0.00780   -0.00866
C3    1    1.483948    1.020908   -0.037072    11.00000    0.02906    0.02332 =
         0.03711   -0.00563   -0.00570   -0.00519
N4    2    1.198949    0.917037    0.117727    11.00000    0.03018    0.02586 =
         0.03183   -0.00363   -0.00724   -0.01238
C4    1    1.563922    1.050780   -0.073124    11.00000    0.03507    0.04070 =
         0.05142   -0.01220    0.00515   -0.01785
AFIX 137
H4A   7    1.624279    1.004776   -0.083660    11.00000   -1.50000
H4B   7    1.583012    1.080599   -0.053914    11.00000   -1.50000
H4C   7    1.538262    1.087057   -0.106043    11.00000   -1.50000
AFIX   0
N5    2    1.231863    0.950562   -0.003851    11.00000    0.03102    0.02800 =
         0.02714   -0.00284   -0.00770   -0.00934
C5    1    1.449722    0.758723    0.059749    11.00000    0.03003    0.03034 =
         0.03250   -0.00856   -0.00370   -0.01190
N6    2    1.394016    0.949995    0.114507    11.00000    0.02568    0.02299 =
         0.03299   -0.00497   -0.00601   -0.00545
C6    1    1.501033    0.671845    0.068055    11.00000    0.05176    0.03339 =
         0.05246   -0.00450   -0.01006   -0.01150
AFIX 137
H6A   7    1.456100    0.645116    0.095158    11.00000   -1.20000
H6B   7    1.564824    0.657512    0.081357    11.00000   -1.20000
H6C   7    1.517032    0.653888    0.033294    11.00000   -1.20000
AFIX   0
C7    1    1.129641    0.904628    0.147158    11.00000    0.02642    0.02972 =
         0.02962   -0.00607   -0.00876   -0.00870
C8    1    1.040647    0.890086    0.184200    11.00000    0.03243    0.04872 =
         0.04643   -0.01213    0.00287   -0.01984
AFIX 137
H8A   7    1.000240    0.936853    0.201898    11.00000   -1.50000
H8B   7    1.063063    0.841306    0.212201    11.00000   -1.50000
H8C   7    0.998349    0.882246    0.163593    11.00000   -1.50000
AFIX   0
C9    1    1.179887    0.949009   -0.028653    11.00000    0.03312    0.03014 =
         0.03241   -0.00430   -0.00988   -0.01108
C10   1    1.112730    0.948203   -0.061881    11.00000    0.04912    0.04829 =
         0.04504   -0.00428   -0.02655   -0.01896
AFIX 137
H10A  7    1.098830    0.998036   -0.089959    11.00000   -1.50000
H10B  7    1.047901    0.945070   -0.038362    11.00000   -1.50000
H10C  7    1.146437    0.900962   -0.079598    11.00000   -1.50000
AFIX   0
C11   1    1.440067    0.946104    0.144819    11.00000    0.03874    0.02500 =
         0.02956   -0.00458   -0.00922   -0.01251
C12   1    1.498351    0.941098    0.184928    11.00000    0.05033    0.03571 =
         0.04168   -0.00096   -0.02305   -0.01928
AFIX 137
H12A  7    1.568793    0.903543    0.176877    11.00000   -1.50000
H12B  7    1.465619    0.921331    0.221823    11.00000   -1.50000
H12C  7    1.499679    0.995069    0.182948    11.00000   -1.50000
AFIX   0
N1    2    1.216044    1.077141    0.058546    11.00000    0.02813    0.02489 =
         0.03645   -0.00521   -0.00921   -0.00728
RESI 0
RESI CCF3 43
PART 2  -121
O1    3    0.685268   -0.061951    0.342333  -121.00000    0.03077    0.03520 =
         0.02102   -0.01226    0.00165   -0.01572
C1    1    0.733021   -0.112285    0.305480  -121.00000    0.02260    0.02558 =
         0.02732   -0.00815   -0.00484   -0.00708
C2    1    0.749370   -0.059532    0.247223  -121.00000    0.02997    0.04356 =
         0.02216    0.00319   -0.00729   -0.01296
F1    4    0.785431   -0.003875    0.248374  -121.00000    0.05356    0.04160 =
         0.04159    0.00550   -0.00797   -0.02877
F2    4    0.815861   -0.105221    0.211915  -121.00000    0.04192    0.04821 =
         0.02736   -0.00619   -0.00035   -0.01713
F3    4    0.661324   -0.021344    0.229252  -121.00000    0.03124    0.04559 =
         0.03464    0.00584   -0.01606   -0.01079
C3    1    0.665649   -0.161528    0.305519  -121.00000    0.03030    0.02680 =
         0.03593   -0.01229   -0.00761   -0.00844
F4    4    0.670404   -0.221906    0.349190  -121.00000    0.03938    0.02822 =
         0.05225   -0.00141   -0.00682   -0.01361
F5    4    0.567195   -0.114351    0.308222  -121.00000    0.02413    0.03230 =
         0.04749   -0.01210   -0.01138   -0.00964
F6    4    0.693320   -0.193819    0.260999  -121.00000    0.04899    0.04170 =
         0.04104   -0.01917   -0.00301   -0.01662
C4    1    0.842454   -0.166649    0.314564  -121.00000    0.03364    0.04206 =
         0.02695    0.00055   -0.01049   -0.00885
F7    4    0.851095   -0.222583    0.359794  -121.00000    0.04471    0.04269 =
         0.03042    0.00354   -0.01976   -0.01069
F8    4    0.892871   -0.206384    0.272532  -121.00000    0.04458    0.05964 =
         0.03748   -0.01650   -0.00451    0.01172
F9    4    0.896490   -0.121464    0.314965  -121.00000    0.01688    0.05399 =
         0.05650   -0.00613   -0.00352   -0.01042
PART 0
RESI 0
RESI FBEN 44
PART 2  -111
C1    1    0.133154    0.116528    0.224210  -111.00000    0.04500    0.06542 =
         0.06018   -0.00208   -0.00071   -0.02513
C2    1    0.032488    0.166544    0.230934  -111.00000    0.04572    0.06167 =
         0.09024    0.00413   -0.01714   -0.02330
C3    1   -0.043169    0.133381    0.253737  -111.00000    0.05006    0.08131 =
         0.08903   -0.01608   -0.02058   -0.03506
AFIX  43
H3    7   -0.113148    0.167767    0.258399  -111.00000   -1.20000
AFIX   0
C4    1   -0.018594    0.051032    0.269846  -111.00000    0.03933    0.07895 =
         0.06254   -0.02347   -0.01108   -0.03918
AFIX  43
H4    7   -0.071483    0.028561    0.286235  -111.00000   -1.20000
AFIX   0
C5    1    0.082068    0.000762    0.262441  -111.00000    0.04505    0.07620 =
         0.05526   -0.01073   -0.00634   -0.03480
AFIX  43
H5    7    0.099045   -0.056531    0.272237  -111.00000   -1.20000
AFIX   0
C6    1    0.157954    0.034071    0.240748  -111.00000    0.03178    0.06319 =
         0.04131   -0.01770   -0.01037   -0.02239
AFIX  43
H6    7    0.228022   -0.000174    0.237171  -111.00000   -1.20000
AFIX   0
F1    4    0.205802    0.148536    0.200534  -111.00000    0.07379    0.10781 =
         0.14500   -0.00958    0.04404   -0.05567
F2    4    0.006892    0.246104    0.215353  -111.00000    0.13797    0.06731 =
         0.25115    0.06813    0.03594   -0.01938
PART 0
RESI 0
HKLF 4




REM  P1_a.res in P1
REM wR2 = 0.1294, GooF = S = 1.040, Restrained GooF = 0.857 for all data
REM R1 = 0.0511 for 33383 Fo > 4sig(Fo) and 0.0722 for all 43456 data
REM 5086 parameters refined using 160301 restraints

END

WGHT      0.0655      2.9726

REM Highest difference peak  0.956,  deepest hole -0.534,  1-sigma level  0.063
Q1    1   0.3592  0.2800  0.6970  11.00000  0.05    0.96
Q2    1   0.2117  0.2526  0.6720  11.00000  0.05    0.82
Q3    1   0.2842  0.4812  0.8384  11.00000  0.05    0.73
Q4    1   0.3095  0.3908  0.7718  11.00000  0.05    0.68
Q5    1   1.4316 -0.4121  0.4037  11.00000  0.05    0.66
Q6    1   1.2984 -0.4736  0.3825  11.00000  0.05    0.60
Q7    1   0.5231  0.3108  0.7126  11.00000  0.05    0.59
Q8    1   1.5987 -0.4007  0.4199  11.00000  0.05    0.58
Q9    1   1.0100 -0.1440  0.4566  11.00000  0.05    0.57
Q10   1   1.4800 -0.4264  0.5228  11.00000  0.05    0.51
Q11   1   1.3855 -0.3940  0.5057  11.00000  0.05    0.51
Q12   1   1.3860 -0.4974  0.5422  11.00000  0.05    0.49
Q13   1   1.1792 -0.1675  0.3491  11.00000  0.05    0.47
Q14   1   1.1357 -0.3598  0.3296  11.00000  0.05    0.43
Q15   1   1.5503 -0.5530  0.5298  11.00000  0.05    0.43
Q16   1   0.5782  0.1790  0.6527  11.00000  0.05    0.43
Q17   1   0.8330 -0.0382  0.4074  11.00000  0.05    0.43
Q18   1   0.4915 -0.1139  0.8713  11.00000  0.05    0.41
Q19   1   1.4035 -0.5709  0.4634  11.00000  0.05    0.41
Q20   1   1.2362 -0.4166  0.3564  11.00000  0.05    0.41
Q21   1   1.0024 -0.2085  0.5027  11.00000  0.05    0.39
Q22   1   1.0412 -0.1834  0.3776  11.00000  0.05    0.39
Q23   1   0.4335 -0.2204  0.9045  11.00000  0.05    0.39
Q24   1   1.2389 -0.3327  0.5175  11.00000  0.05    0.38
Q25   1   1.1509 -0.3782  0.5126  11.00000  0.05    0.37
Q26   1   1.5968 -0.6170  0.4381  11.00000  0.05    0.36
Q27   1   0.4809  0.1828  0.3489  11.00000  0.05    0.36
Q28   1   1.0673 -0.2699  0.4811  11.00000  0.05    0.35
Q29   1   1.5498 -0.6128  0.4031  11.00000  0.05    0.35
Q30   1   0.4081 -0.2773  0.9319  11.00000  0.05    0.35
Q31   1   1.0835 -0.2527  0.5407  11.00000  0.05    0.35
Q32   1   0.2521  0.0779  0.4285  11.00000  0.05    0.35
Q33   1   0.4248  0.4249  0.6779  11.00000  0.05    0.34
Q34   1   1.3776 -0.4253  0.4436  11.00000  0.05    0.34
Q35   1   1.4800 -0.5586  0.3921  11.00000  0.05    0.33
Q36   1   0.5934 -0.1160  0.8790  11.00000  0.05    0.33
Q37   1   0.5049  0.1236  0.7239  11.00000  0.05    0.32
Q38   1   0.7871 -0.1719  0.6263  11.00000  0.05    0.32
Q39   1   0.5692  0.3511  0.7176  11.00000  0.05    0.31
Q40   1   0.3431 -0.1184  0.8509  11.00000  0.05    0.31
Q41   1   0.6158  0.1147  0.4808  11.00000  0.05    0.31
Q42   1   1.0775 -0.3218  0.3317  11.00000  0.05    0.30
Q43   1   0.3989  0.0296  0.2814  11.00000  0.05    0.29
Q44   1   1.6031 -0.4612  0.4627  11.00000  0.05    0.29
Q45   1   0.8772  0.1778  0.6820  11.00000  0.05    0.29
Q46   1   1.3885 -0.1656  0.2872  11.00000  0.05    0.29
Q47   1   1.3032 -0.6473  0.4269  11.00000  0.05    0.29
Q48   1   1.1210 -0.1910  0.3816  11.00000  0.05    0.28
Q49   1   0.4121 -0.0646  0.4987  11.00000  0.05    0.28
Q50   1   1.1321 -0.3136  0.5195  11.00000  0.05    0.28
Q51   1   1.1983 -0.5866  0.3298  11.00000  0.05    0.28
Q52   1   1.6548 -0.5295  0.4695  11.00000  0.05    0.28
Q53   1   0.7289 -0.0117  0.6676  11.00000  0.05    0.28
Q54   1   0.7204  0.1305  0.8442  11.00000  0.05    0.27
Q55   1   0.7283 -0.0531  0.5191  11.00000  0.05    0.27
Q56   1   0.7499  1.0426  0.1194  11.00000  0.05    0.27
Q57   1   1.1895 -0.3249  0.4004  11.00000  0.05    0.27
Q58   1   0.4341  0.2541  0.8211  11.00000  0.05    0.27
Q59   1   0.4487  0.4822  0.8214  11.00000  0.05    0.27
Q60   1   0.7761  0.0736  0.8198  11.00000  0.05    0.27
Q61   1   0.9862  0.5234 -0.0191  11.00000  0.05    0.27
Q62   1   0.8938  0.5892  0.1121  11.00000  0.05    0.27
Q63   1   0.2208  0.2461  0.7872  11.00000  0.05    0.27
Q64   1   0.5650 -0.2124  0.9180  11.00000  0.05    0.26
Q65   1   0.3434 -0.0199  0.5188  11.00000  0.05    0.26
Q66   1   1.1867 -0.5206  0.4911  11.00000  0.05    0.26
Q67   1   0.4562 -0.2713  0.9498  11.00000  0.05    0.26
Q68   1   0.5030  0.4604  0.7622  11.00000  0.05    0.26
Q69   1   0.8718  0.0237  0.7416  11.00000  0.05    0.26
Q70   1   1.5522 -0.2487  0.2577  11.00000  0.05    0.26
Q71   1   0.9489  0.4051  0.2286  11.00000  0.05    0.25
Q72   1   0.4184  0.3235  0.8786  11.00000  0.05    0.25
Q73   1   0.3257  0.1997  0.3709  11.00000  0.05    0.25
Q74   1   0.9639 -0.2044  0.6081  11.00000  0.05    0.25
Q75   1   0.5477  0.1280  0.4902  11.00000  0.05    0.25
Q76   1   1.0752 -0.0925  0.7306  11.00000  0.05    0.24
Q77   1   0.9532  0.0809  0.6406  11.00000  0.05    0.24
Q78   1   0.2522  0.2181  0.8005  11.00000  0.05    0.24
Q79   1   0.4562 -0.1442  0.5254  11.00000  0.05    0.24
Q80   1   1.0566 -0.4316  0.3208  11.00000  0.05    0.24
Q81   1   0.3740  0.4487  0.8522  11.00000  0.05    0.24
Q82   1   1.3600  1.0285  0.0001  11.00000  0.05    0.24
Q83   1   1.4635  1.0399  0.0184  11.00000  0.05    0.24
Q84   1   0.7858  0.1278  0.3979  11.00000  0.05    0.24
Q85   1   0.8966  0.1569  0.8117  11.00000  0.05    0.24
Q86   1   0.6718 -0.0784  0.2349  11.00000  0.05    0.24
Q87   1   0.6087  1.5534 -0.0910  11.00000  0.05    0.23
Q88   1   1.0873 -0.3064  0.2800  11.00000  0.05    0.23
Q89   1   0.4632  0.4599  0.7048  11.00000  0.05    0.23
Q90   1   0.9879  0.1464  0.6417  11.00000  0.05    0.23
Q91   1   0.4482  0.1505  0.3087  11.00000  0.05    0.23
Q92   1   0.2258  0.2675  0.8187  11.00000  0.05    0.23
Q93   1   1.2648 -0.3191  0.4211  11.00000  0.05    0.23
Q94   1  -0.1689  0.6069  0.8665  11.00000  0.05    0.23
Q95   1   0.3452 -0.1631  0.8716  11.00000  0.05    0.23
Q96   1   0.6682 -0.0207  0.6497  11.00000  0.05    0.23
Q97   1   0.3088  0.1201  0.4039  11.00000  0.05    0.23
Q98   1   1.2699 -0.3440  0.2396  11.00000  0.05    0.23
Q99   1   0.2985  0.1557  0.2827  11.00000  0.05    0.23
Q100  1   1.0707  0.6652  0.0807  11.00000  0.05    0.23
Q101  1   0.2257  0.1482  0.4282  11.00000  0.05    0.23
Q102  1   0.9408 -0.0078  0.5319  11.00000  0.05    0.23
Q103  1   1.1028  0.4104 -0.0845  11.00000  0.05    0.23
Q104  1   0.7727  1.2174  0.0582  11.00000  0.05    0.23
Q105  1   1.2062 -0.3238  0.4405  11.00000  0.05    0.22
Q106  1   0.7808  0.1284  0.3730  11.00000  0.05    0.22
Q107  1   0.4990  0.3425  0.8426  11.00000  0.05    0.22
Q108  1   1.2254 -0.2290  0.4579  11.00000  0.05    0.22
Q109  1   0.2538  0.0117  0.2414  11.00000  0.05    0.22
Q110  1   1.5967 -0.6701  0.3785  11.00000  0.05    0.22
Q111  1   1.4746 -0.4949  0.5190  11.00000  0.05    0.22
Q112  1   1.3708  0.9847  0.0925  11.00000  0.05    0.22
Q113  1   0.8768  0.2116  0.6200  11.00000  0.05    0.22
Q114  1   0.2687  0.2906  0.7383  11.00000  0.05    0.22
Q115  1   0.4726  1.4564  0.1987  11.00000  0.05    0.22
Q116  1   0.4794  0.3322  0.5919  11.00000  0.05    0.22
Q117  1   0.8889  0.0809  0.5193  11.00000  0.05    0.22
Q118  1   0.9699  0.7038  0.1065  11.00000  0.05    0.22
Q119  1   0.6788 -0.0698  0.2558  11.00000  0.05    0.22
Q120  1   0.7310  0.6560 -0.0130  11.00000  0.05    0.22
;
_shelx_res_checksum              49586
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P-1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1969783'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT412_P-1_a_sq            
;
PROBLEM: Short Intra XH3 .. XHn     H9A      ..H10C     .       1.77 Ang.  
RESPONSE: This is inherent to the structure as residual density around 
 the carbon atoms does not allow for finding distinct positions 
 for the Hydrogen atoms. The position of the Hydrogen 
 Atoms is therefore somewhat arbitrary.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C84 H34 Al4 F118 O12 Sr'
_chemical_formula_moiety         
'2(C24 Al2 F55 O6), C24 H16 F8 Sr, C12 H18 [+ solvent]'
_chemical_formula_weight         3672.65
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8661(5)
_cell_length_b                   20.2883(8)
_cell_length_c                   23.0336(9)
_cell_angle_alpha                80.0310(10)
_cell_angle_beta                 85.9850(10)
_cell_angle_gamma                79.9420(10)
_cell_volume                     6278.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      2.193
_cell_measurement_theta_max      27.2595
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            283181
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_theta_min         0.898
_diffrn_reflns_theta_max         27.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30200
_reflns_number_gt                23141
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+5.3466P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         30200
_refine_ls_number_parameters     2616
_refine_ls_number_restraints     44834
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      0.773
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_vrf_PLAT213_P-1_a_sq            
;
PROBLEM: Atom C3_22           has ADP max/min Ratio .....        4.6 oblate
RESPONSE: This is due to disorder of the anion. 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_19 O 0.3015(13) 0.0574(15) 0.9827(12) 0.025(5) Uani 0.195(3) 1 d D U P A 2
C1_19 C 0.2274(10) 0.0276(6) 1.0108(5) 0.025(3) Uani 0.195(3) 1 d D U P A 2
C2_19 C 0.1335(6) 0.0671(6) 0.9804(4) 0.038(2) Uani 0.195(3) 1 d D U P A 2
F1_19 F 0.1268(11) 0.0501(7) 0.9280(5) 0.058(3) Uani 0.195(3) 1 d D U P A 2
F2_19 F 0.0552(6) 0.0511(6) 1.0152(5) 0.056(2) Uani 0.195(3) 1 d D U P A 2
F3_19 F 0.128(3) 0.1336(8) 0.9748(15) 0.046(4) Uani 0.195(3) 1 d D U P A 2
C3_19 C 0.2204(7) 0.0349(5) 1.0770(4) 0.033(2) Uani 0.195(3) 1 d D U P A 2
F4_19 F 0.3077(12) 0.0240(13) 1.1000(12) 0.040(4) Uani 0.195(3) 1 d D U P A 2
F5_19 F 0.1717(12) 0.0950(6) 1.0848(6) 0.053(3) Uani 0.195(3) 1 d D U P A 2
F6_19 F 0.1660(11) -0.0079(7) 1.1083(9) 0.047(3) Uani 0.195(3) 1 d D U P A 2
C4_19 C 0.2463(9) -0.0488(6) 1.0050(5) 0.053(3) Uani 0.195(3) 1 d D U P A 2
F7_19 F 0.3112(11) -0.0822(7) 1.0444(5) 0.063(3) Uani 0.195(3) 1 d D U P A 2
F8_19 F 0.1686(9) -0.0781(7) 1.0153(7) 0.068(3) Uani 0.195(3) 1 d D U P A 2
F9_19 F 0.2897(12) -0.0578(10) 0.9525(7) 0.052(4) Uani 0.195(3) 1 d D U P A 2
O1_18 O 0.1025(13) 0.6915(9) 0.2011(3) 0.030(2) Uani 0.516(4) 1 d D U P B 2
C1_18 C 0.1326(6) 0.7165(4) 0.1455(4) 0.0319(19) Uani 0.516(4) 1 d D U P B 2
C2_18 C 0.1022(4) 0.6694(3) 0.1062(2) 0.0413(12) Uani 0.516(4) 1 d D U P B 2
F1_18 F 0.0065(2) 0.6857(2) 0.09658(14) 0.0523(10) Uani 0.516(4) 1 d D U P B 2
F2_18 F 0.1475(7) 0.6765(6) 0.0525(3) 0.0561(17) Uani 0.516(4) 1 d D U P B 2
F3_18 F 0.1220(7) 0.6069(4) 0.1359(4) 0.065(2) Uani 0.516(4) 1 d D U P B 2
C3_18 C 0.2466(4) 0.7095(3) 0.1428(2) 0.0508(14) Uani 0.516(4) 1 d D U P B 2
F4_18 F 0.2710(11) 0.7391(7) 0.1876(6) 0.079(3) Uani 0.516(4) 1 d D U P B 2
F5_18 F 0.2868(3) 0.6447(3) 0.1486(2) 0.0620(13) Uani 0.516(4) 1 d D U P B 2
F6_18 F 0.2786(6) 0.7437(3) 0.0931(3) 0.0580(16) Uani 0.516(4) 1 d D U P B 2
C4_18 C 0.0836(5) 0.7905(3) 0.1240(2) 0.0449(13) Uani 0.516(4) 1 d D U P B 2
F7_18 F 0.1276(4) 0.8339(2) 0.14672(18) 0.0686(13) Uani 0.516(4) 1 d D U P B 2
F8_18 F 0.0941(9) 0.8050(7) 0.0651(4) 0.057(3) Uani 0.516(4) 1 d D U P B 2
F9_18 F -0.0112(6) 0.8015(5) 0.1390(4) 0.0515(16) Uani 0.516(4) 1 d D U P B 2
O1_17 O 0.43293(11) 0.12486(7) 1.03138(6) 0.0286(3) Uani 1 1 d D U . . .
C1_17 C 0.43820(14) 0.18793(10) 1.04171(9) 0.0246(4) Uani 1 1 d D U . . .
C2_17 C 0.51225(17) 0.22217(12) 0.99758(11) 0.0354(5) Uani 1 1 d D U . . .
F1_17 F 0.47242(11) 0.24724(7) 0.94600(6) 0.0441(3) Uani 1 1 d D U . . .
F2_17 F 0.54163(12) 0.27312(8) 1.01755(7) 0.0524(4) Uani 1 1 d D U . . .
F3_17 F 0.59107(11) 0.17753(8) 0.98869(7) 0.0532(4) Uani 1 1 d D U . . .
C3_17 C 0.47308(15) 0.18064(11) 1.10548(10) 0.0287(4) Uani 1 1 d D U . . .
F4_17 F 0.42710(9) 0.13758(6) 1.14263(5) 0.0314(3) Uani 1 1 d D U . . .
F5_17 F 0.56857(9) 0.15611(8) 1.10808(6) 0.0419(3) Uani 1 1 d D U . . .
F6_17 F 0.45782(11) 0.23949(7) 1.12559(6) 0.0451(4) Uani 1 1 d D U . . .
C4_17 C 0.33613(17) 0.23369(12) 1.03619(11) 0.0349(5) Uani 1 1 d D U . . .
F7_17 F 0.27753(10) 0.21782(8) 1.08335(7) 0.0474(4) Uani 1 1 d D U . . .
F8_17 F 0.34095(12) 0.29930(7) 1.03165(7) 0.0531(4) Uani 1 1 d D U . . .
F9_17 F 0.29271(11) 0.22488(8) 0.98905(7) 0.0468(4) Uani 1 1 d D U . . .
O1_16 O 0.3060(3) 0.0480(4) 0.9829(3) 0.0233(10) Uani 0.805(3) 1 d D U P A 1
C1_16 C 0.2291(3) 0.02422(19) 1.01383(16) 0.0219(8) Uani 0.805(3) 1 d D U P A 1
C2_16 C 0.1869(2) -0.02092(16) 0.97765(13) 0.0385(7) Uani 0.805(3) 1 d D U P A
1
F1_16 F 0.1350(3) 0.01759(15) 0.93376(12) 0.0501(7) Uani 0.805(3) 1 d D U P A 1
F2_16 F 0.1261(2) -0.05782(16) 1.01056(15) 0.0564(8) Uani 0.805(3) 1 d D U P A
1
F3_16 F 0.2559(3) -0.0613(3) 0.95378(17) 0.0487(8) Uani 0.805(3) 1 d D U P A 1
C3_16 C 0.26231(18) -0.01818(13) 1.07410(11) 0.0255(6) Uani 0.805(3) 1 d D U P
A 1
F4_16 F 0.3246(3) 0.0129(3) 1.0965(3) 0.0301(7) Uani 0.805(3) 1 d D U P A 1
F5_16 F 0.3094(2) -0.07900(16) 1.06755(11) 0.0412(6) Uani 0.805(3) 1 d D U P A
1
F6_16 F 0.1889(2) -0.02592(16) 1.11369(18) 0.0365(7) Uani 0.805(3) 1 d D U P A
1
C4_16 C 0.14893(19) 0.08490(15) 1.02540(13) 0.0325(7) Uani 0.805(3) 1 d D U P A
1
F7_16 F 0.1771(2) 0.11457(13) 1.06772(13) 0.0397(7) Uani 0.805(3) 1 d D U P A 1
F8_16 F 0.06224(14) 0.06707(13) 1.04257(11) 0.0493(6) Uani 0.805(3) 1 d D U P A
1
F9_16 F 0.1365(6) 0.13160(19) 0.9771(3) 0.0428(10) Uani 0.805(3) 1 d D U P A 1
O1_15 O 0.45200(10) 0.10985(7) 0.91158(6) 0.0234(3) Uani 1 1 d D U . . .
C1_15 C 0.43558(14) 0.11826(10) 0.85314(8) 0.0221(4) Uani 1 1 d D U . . .
C2_15 C 0.34250(16) 0.17223(11) 0.83809(9) 0.0298(5) Uani 1 1 d D U . . .
F1_15 F 0.36084(10) 0.23459(6) 0.83782(6) 0.0406(3) Uani 1 1 d D U . . .
F2_15 F 0.30929(10) 0.17028(7) 0.78544(6) 0.0386(3) Uani 1 1 d D U . . .
F3_15 F 0.27063(9) 0.16211(7) 0.87814(6) 0.0387(3) Uani 1 1 d D U . . .
C3_15 C 0.42185(16) 0.04991(11) 0.83578(9) 0.0282(4) Uani 1 1 d D U . . .
F4_15 F 0.48568(10) -0.00066(6) 0.86262(6) 0.0386(3) Uani 1 1 d D U . . .
F5_15 F 0.33239(10) 0.03615(7) 0.85212(6) 0.0365(3) Uani 1 1 d D U . . .
F6_15 F 0.43374(11) 0.04998(7) 0.77776(6) 0.0397(3) Uani 1 1 d D U . . .
C4_15 C 0.52593(16) 0.14378(11) 0.81841(9) 0.0294(5) Uani 1 1 d D U . . .
F7_15 F 0.60039(9) 0.09243(7) 0.81608(6) 0.0382(3) Uani 1 1 d D U . . .
F8_15 F 0.50550(10) 0.17114(7) 0.76256(6) 0.0402(3) Uani 1 1 d D U . . .
F9_15 F 0.55717(10) 0.18922(7) 0.84340(6) 0.0360(3) Uani 1 1 d D U . . .
O1_14 O 0.30178(11) 0.03841(9) 0.51444(10) 0.0273(4) Uani 0.871(2) 1 d D U P C
1
C1_14 C 0.21374(19) 0.01961(14) 0.51190(12) 0.0186(5) Uani 0.871(2) 1 d D U P C
1
C2_14 C 0.2229(3) -0.03762(18) 0.47470(17) 0.0321(8) Uani 0.871(2) 1 d D U P C
1
F1_14 F 0.2317(3) -0.01280(17) 0.41761(14) 0.0454(8) Uani 0.871(2) 1 d D U P C
1
F2_14 F 0.1468(2) -0.07080(16) 0.48347(15) 0.0420(7) Uani 0.871(2) 1 d D U P C
1
F3_14 F 0.3030(2) -0.08287(16) 0.48825(16) 0.0484(7) Uani 0.871(2) 1 d D U P C
1
C3_14 C 0.1761(2) -0.00535(15) 0.57586(12) 0.0283(6) Uani 0.871(2) 1 d D U P C
1
F4_14 F 0.19184(18) 0.03563(10) 0.61182(8) 0.0446(5) Uani 0.871(2) 1 d D U P C
1
F5_14 F 0.22384(13) -0.06725(8) 0.59631(7) 0.0381(4) Uani 0.871(2) 1 d D U P C
1
F6_14 F 0.08121(12) -0.00852(9) 0.57911(7) 0.0452(5) Uani 0.871(2) 1 d D U P C
1
C4_14 C 0.1385(2) 0.08136(16) 0.48392(15) 0.0277(7) Uani 0.871(2) 1 d D U P C 1
F7_14 F 0.10825(13) 0.12392(9) 0.52151(9) 0.0409(5) Uani 0.871(2) 1 d D U P C 1
F8_14 F 0.06003(12) 0.06214(9) 0.46588(10) 0.0459(5) Uani 0.871(2) 1 d D U P C
1
F9_14 F 0.17961(11) 0.11589(7) 0.43694(7) 0.0347(4) Uani 0.871(2) 1 d D U P C 1
O1_13 O 0.43482(10) 0.11344(6) 0.54590(6) 0.0226(3) Uani 1 1 d D U . . .
C1_13 C 0.41136(14) 0.17277(9) 0.56730(9) 0.0206(4) Uani 1 1 d D U . . .
C2_13 C 0.47718(16) 0.22385(11) 0.53561(11) 0.0315(5) Uani 1 1 d D U . . .
F1_13 F 0.44609(10) 0.24984(6) 0.48155(6) 0.0384(3) Uani 1 1 d D U . . .
F2_13 F 0.47789(11) 0.27519(7) 0.56453(7) 0.0453(4) Uani 1 1 d D U . . .
F3_13 F 0.56920(9) 0.19260(7) 0.53073(7) 0.0460(4) Uani 1 1 d D U . . .
C3_13 C 0.42880(17) 0.15805(11) 0.63408(10) 0.0313(5) Uani 1 1 d D U . . .
F4_13 F 0.39168(11) 0.10340(7) 0.65990(6) 0.0413(3) Uani 1 1 d D U . . .
F5_13 F 0.52526(11) 0.14473(8) 0.64330(7) 0.0457(4) Uani 1 1 d D U . . .
F6_13 F 0.38792(11) 0.20947(7) 0.66107(6) 0.0397(3) Uani 1 1 d D U . . .
C4_13 C 0.30189(15) 0.20468(10) 0.55747(10) 0.0275(4) Uani 1 1 d D U . . .
F7_13 F 0.24290(9) 0.17162(7) 0.59597(6) 0.0374(3) Uani 1 1 d D U . . .
F8_13 F 0.28296(9) 0.26997(6) 0.56258(6) 0.0348(3) Uani 1 1 d D U . . .
F9_13 F 0.27852(9) 0.19937(7) 0.50333(6) 0.0344(3) Uani 1 1 d D U . . .
O1_12 O 0.4134(2) 0.1154(2) 0.42501(12) 0.0272(7) Uani 0.835(4) 1 d D U P C 2
C1_12 C 0.4426(2) 0.12566(16) 0.36800(15) 0.0189(7) Uani 0.835(4) 1 d D U P C 2
C2_12 C 0.3523(3) 0.1613(2) 0.33167(18) 0.0264(8) Uani 0.835(4) 1 d D U P C 2
F1_12 F 0.2917(4) 0.1174(3) 0.33013(19) 0.0381(9) Uani 0.835(4) 1 d D U P C 2
F2_12 F 0.3774(2) 0.18660(15) 0.27650(11) 0.0399(6) Uani 0.835(4) 1 d D U P C 2
F3_12 F 0.3020(3) 0.21152(19) 0.35699(12) 0.0324(6) Uani 0.835(4) 1 d D U P C 2
C3_12 C 0.5223(2) 0.17267(16) 0.35915(14) 0.0296(7) Uani 0.835(4) 1 d D U P C 2
F4_12 F 0.58525(13) 0.15455(9) 0.40206(11) 0.0426(6) Uani 0.835(4) 1 d D U P C
2
F5_12 F 0.4815(4) 0.23736(18) 0.35982(19) 0.0374(8) Uani 0.835(4) 1 d D U P C 2
F6_12 F 0.57341(15) 0.17015(10) 0.30799(11) 0.0458(6) Uani 0.835(4) 1 d D U P C
2
C4_12 C 0.4859(2) 0.05733(17) 0.34736(14) 0.0246(6) Uani 0.835(4) 1 d D U P C 2
F7_12 F 0.57593(12) 0.03448(9) 0.36814(10) 0.0320(4) Uani 0.835(4) 1 d D U P C
2
F8_12 F 0.49351(19) 0.06216(11) 0.28902(9) 0.0395(5) Uani 0.835(4) 1 d D U P C
2
F9_12 F 0.4316(3) 0.0106(2) 0.36910(18) 0.0318(8) Uani 0.835(4) 1 d D U P C 2
O1_11 O 0.30932(10) 0.51218(8) 0.37276(6) 0.0309(3) Uani 1 1 d D U . . .
C1_11 C 0.27544(14) 0.49100(10) 0.42797(9) 0.0231(4) Uani 1 1 d D U . . .
C2_11 C 0.30491(16) 0.53618(12) 0.46954(11) 0.0333(5) Uani 1 1 d D U . . .
F1_11 F 0.39979(9) 0.52033(7) 0.48041(7) 0.0437(3) Uani 1 1 d D U . . .
F2_11 F 0.25422(11) 0.53012(8) 0.52146(6) 0.0479(4) Uani 1 1 d D U . . .
F3_11 F 0.28806(10) 0.60113(7) 0.44544(7) 0.0459(4) Uani 1 1 d D U . . .
C3_11 C 0.16213(15) 0.49676(11) 0.42999(9) 0.0261(4) Uani 1 1 d D U . . .
F4_11 F 0.13496(9) 0.47428(7) 0.38384(6) 0.0347(3) Uani 1 1 d D U . . .
F5_11 F 0.11945(9) 0.56124(6) 0.42674(6) 0.0342(3) Uani 1 1 d D U . . .
F6_11 F 0.12693(10) 0.46175(7) 0.47858(6) 0.0398(3) Uani 1 1 d D U . . .
C4_11 C 0.32264(17) 0.41606(11) 0.44934(11) 0.0342(5) Uani 1 1 d D U . . .
F7_11 F 0.27978(11) 0.37387(7) 0.42548(7) 0.0486(4) Uani 1 1 d D U . . .
F8_11 F 0.31563(12) 0.39929(7) 0.50749(6) 0.0497(4) Uani 1 1 d D U . . .
F9_11 F 0.41694(10) 0.40592(7) 0.43274(7) 0.0435(3) Uani 1 1 d D U . . .
O1_10 O 0.26816(10) 0.48303(7) 0.25808(7) 0.0276(3) Uani 1 1 d D U . . .
C1_10 C 0.29433(14) 0.42693(10) 0.23243(9) 0.0239(4) Uani 1 1 d D U . . .
C2_10 C 0.2824(2) 0.44645(12) 0.16518(11) 0.0432(6) Uani 1 1 d D U . . .
F1_10 F 0.18794(13) 0.46244(8) 0.15245(7) 0.0554(4) Uani 1 1 d D U . . .
F2_10 F 0.32350(16) 0.39607(9) 0.13669(7) 0.0684(5) Uani 1 1 d D U . . .
F3_10 F 0.32439(14) 0.50009(8) 0.14417(7) 0.0609(5) Uani 1 1 d D U . . .
C3_10 C 0.40142(16) 0.39220(11) 0.24532(11) 0.0339(5) Uani 1 1 d D U . . .
F4_10 F 0.42077(10) 0.39390(8) 0.30061(7) 0.0461(4) Uani 1 1 d D U . . .
F5_10 F 0.46499(10) 0.42506(7) 0.21051(8) 0.0508(4) Uani 1 1 d D U . . .
F6_10 F 0.41950(10) 0.32790(7) 0.23728(7) 0.0455(4) Uani 1 1 d D U . . .
C4_10 C 0.22422(16) 0.37600(11) 0.25872(11) 0.0327(5) Uani 1 1 d D U . . .
F7_10 F 0.24712(11) 0.34793(7) 0.31302(7) 0.0471(4) Uani 1 1 d D U . . .
F8_10 F 0.22715(11) 0.32623(7) 0.22732(8) 0.0502(4) Uani 1 1 d D U . . .
F9_10 F 0.13184(9) 0.40762(7) 0.26060(8) 0.0466(4) Uani 1 1 d D U . . .
O1_9 O 0.4110(3) 0.5611(3) 0.2699(3) 0.0228(9) Uani 0.818(4) 1 d D U P D 1
C1_9 C 0.4946(3) 0.58524(18) 0.27654(16) 0.0233(8) Uani 0.818(4) 1 d D U P D 1
C2_9 C 0.5401(3) 0.6044(2) 0.21372(18) 0.0307(9) Uani 0.818(4) 1 d D U P D 1
F1_9 F 0.49209(16) 0.66257(11) 0.18600(11) 0.0401(5) Uani 0.818(4) 1 d D U P D
1
F2_9 F 0.63430(16) 0.61098(14) 0.21458(13) 0.0458(6) Uani 0.818(4) 1 d D U P D
1
F3_9 F 0.5360(2) 0.55700(15) 0.18100(14) 0.0404(6) Uani 0.818(4) 1 d D U P D 1
C3_9 C 0.5673(3) 0.5291(2) 0.31330(18) 0.0308(9) Uani 0.818(4) 1 d D U P D 1
F4_9 F 0.52246(12) 0.49871(12) 0.36060(8) 0.0372(5) Uani 0.818(4) 1 d D U P D 1
F5_9 F 0.60559(17) 0.48114(10) 0.28164(9) 0.0454(5) Uani 0.818(4) 1 d D U P D 1
F6_9 F 0.64107(16) 0.55347(13) 0.33127(13) 0.0491(6) Uani 0.818(4) 1 d D U P D
1
C4_9 C 0.4728(3) 0.6484(2) 0.30711(19) 0.0359(9) Uani 0.818(4) 1 d D U P D 1
F7_9 F 0.45658(19) 0.63032(11) 0.36538(9) 0.0492(6) Uani 0.818(4) 1 d D U P D 1
F8_9 F 0.5459(3) 0.68416(19) 0.29942(18) 0.0530(9) Uani 0.818(4) 1 d D U P D 1
F9_9 F 0.39307(16) 0.68910(11) 0.28666(12) 0.0508(6) Uani 0.818(4) 1 d D U P D
1
O1_8 O 0.0980(13) 0.7033(9) 0.2028(4) 0.035(3) Uani 0.484(4) 1 d D U P B 1
C1_8 C 0.1322(6) 0.7230(4) 0.1471(4) 0.0264(18) Uani 0.484(4) 1 d D U P B 1
C2_8 C 0.0451(4) 0.7719(3) 0.1166(2) 0.0311(11) Uani 0.484(4) 1 d D U P B 1
F1_8 F -0.0200(2) 0.7376(2) 0.10245(14) 0.0510(11) Uani 0.484(4) 1 d D U P B 1
F2_8 F 0.0724(9) 0.8113(7) 0.0674(4) 0.0413(17) Uani 0.484(4) 1 d D U P B 1
F3_8 F 0.0008(7) 0.8124(6) 0.1530(4) 0.054(2) Uani 0.484(4) 1 d D U P B 1
C3_8 C 0.2196(4) 0.7619(3) 0.1494(2) 0.0455(14) Uani 0.484(4) 1 d D U P B 1
F4_8 F 0.2827(11) 0.7233(7) 0.1889(6) 0.071(3) Uani 0.484(4) 1 d D U P B 1
F5_8 F 0.1880(4) 0.8217(3) 0.1639(2) 0.0692(14) Uani 0.484(4) 1 d D U P B 1
F6_8 F 0.2672(6) 0.7726(3) 0.0974(3) 0.0539(15) Uani 0.484(4) 1 d D U P B 1
C4_8 C 0.1666(5) 0.6644(3) 0.1126(3) 0.0556(16) Uani 0.484(4) 1 d D U P B 1
F7_8 F 0.2544(4) 0.6324(3) 0.1266(3) 0.098(2) Uani 0.484(4) 1 d D U P B 1
F8_8 F 0.1745(8) 0.6836(7) 0.0556(4) 0.071(2) Uani 0.484(4) 1 d D U P B 1
F9_8 F 0.1034(7) 0.6184(4) 0.1197(4) 0.062(2) Uani 0.484(4) 1 d D U P B 1
O1_7 O 0.01167(9) 0.64430(7) 0.31030(6) 0.0193(3) Uani 1 1 d D U . . .
C1_7 C -0.07898(12) 0.62864(9) 0.30738(8) 0.0176(4) Uani 1 1 d D U . . .
C2_7 C -0.07481(14) 0.57368(10) 0.26778(9) 0.0252(4) Uani 1 1 d D U . . .
F1_7 F -0.07108(10) 0.60045(7) 0.21079(5) 0.0347(3) Uani 1 1 d D U . . .
F2_7 F -0.15277(9) 0.54177(6) 0.27717(6) 0.0343(3) Uani 1 1 d D U . . .
F3_7 F 0.00463(9) 0.52679(6) 0.27778(6) 0.0365(3) Uani 1 1 d D U . . .
C3_7 C -0.11488(13) 0.60118(10) 0.37102(9) 0.0210(4) Uani 1 1 d D U . . .
F4_7 F -0.09320(8) 0.63755(6) 0.40927(5) 0.0264(3) Uani 1 1 d D U . . .
F5_7 F -0.07077(9) 0.53704(6) 0.38796(5) 0.0278(3) Uani 1 1 d D U . . .
F6_7 F -0.21115(8) 0.60131(6) 0.37530(6) 0.0305(3) Uani 1 1 d D U . . .
C4_7 C -0.15204(13) 0.69307(10) 0.28200(9) 0.0224(4) Uani 1 1 d D U . . .
F7_7 F -0.17389(9) 0.73467(6) 0.32150(6) 0.0303(3) Uani 1 1 d D U . . .
F8_7 F -0.23525(8) 0.67760(6) 0.26685(6) 0.0326(3) Uani 1 1 d D U . . .
F9_7 F -0.11227(8) 0.72731(6) 0.23460(5) 0.0290(3) Uani 1 1 d D U . . .
O1_6 O 0.15067(10) 0.73196(7) 0.31059(7) 0.0314(3) Uani 1 1 d D U . . .
C1_6 C 0.12907(14) 0.78421(9) 0.34131(9) 0.0228(4) Uani 1 1 d D U . . .
C2_6 C 0.22731(15) 0.80827(10) 0.34920(10) 0.0268(4) Uani 1 1 d D U . . .
F1_6 F 0.28164(9) 0.76252(7) 0.38767(6) 0.0365(3) Uani 1 1 d D U . . .
F2_6 F 0.21267(9) 0.86724(6) 0.36919(6) 0.0346(3) Uani 1 1 d D U . . .
F3_6 F 0.27903(9) 0.81593(6) 0.29875(6) 0.0317(3) Uani 1 1 d D U . . .
C3_6 C 0.05784(15) 0.84368(10) 0.30718(10) 0.0275(4) Uani 1 1 d D U . . .
F4_6 F -0.01311(9) 0.81956(7) 0.28543(6) 0.0379(3) Uani 1 1 d D U . . .
F5_6 F 0.10377(10) 0.87739(6) 0.26189(6) 0.0364(3) Uani 1 1 d D U . . .
F6_6 F 0.01561(10) 0.88837(6) 0.34119(6) 0.0358(3) Uani 1 1 d D U . . .
C4_6 C 0.08062(15) 0.76139(10) 0.40261(10) 0.0285(5) Uani 1 1 d D U . . .
F7_6 F -0.01374(9) 0.75887(6) 0.39858(6) 0.0333(3) Uani 1 1 d D U . . .
F8_6 F 0.08693(10) 0.80314(7) 0.44087(6) 0.0363(3) Uani 1 1 d D U . . .
F9_6 F 0.12413(10) 0.69986(7) 0.42611(7) 0.0444(4) Uani 1 1 d D U . . .
C1 C 0.89870(16) 0.37912(11) 0.14900(10) 0.0289(5) Uani 1 1 d . . . . .
C2 C 0.96402(15) 0.33384(11) 0.11936(9) 0.0272(4) Uani 1 1 d . . . . .
C3 C 0.93010(15) 0.28184(11) 0.09768(9) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.83022(16) 0.27406(11) 0.10601(10) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.76508(15) 0.31892(12) 0.13673(10) 0.0313(5) Uani 1 1 d . . . . .
C6 C 0.79908(15) 0.37157(11) 0.15830(10) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.93412(19) 0.43811(13) 0.16797(12) 0.0419(6) Uani 1 1 d . . . . .
H7A H 0.957656 0.467070 0.133204 0.063 Uiso 1 1 calc R U . . .
H7B H 0.987695 0.420973 0.195014 0.063 Uiso 1 1 calc R U . . .
H7C H 0.880003 0.464559 0.187991 0.063 Uiso 1 1 calc R U . . .
C8 C 1.06987(17) 0.34290(13) 0.10869(12) 0.0376(5) Uani 1 1 d . . . . .
H8A H 1.110196 0.299510 0.103199 0.056 Uiso 1 1 calc R U . . .
H8B H 1.091983 0.358458 0.142701 0.056 Uiso 1 1 calc R U . . .
H8C H 1.076188 0.376633 0.073230 0.056 Uiso 1 1 calc R U . . .
C9 C 1.00066(17) 0.23774(13) 0.06164(10) 0.0357(5) Uani 1 1 d . . . . .
H9A H 0.967585 0.203135 0.050503 0.054 Uiso 1 1 calc R U . . .
H9B H 1.057213 0.215612 0.085077 0.054 Uiso 1 1 calc R U . . .
H9C H 1.022934 0.265892 0.025959 0.054 Uiso 1 1 calc R U . . .
C10 C 0.79065(18) 0.22088(13) 0.08032(11) 0.0392(6) Uani 1 1 d . . . . .
H10A H 0.749337 0.242980 0.047315 0.059 Uiso 1 1 calc R U . . .
H10B H 0.751620 0.195951 0.110776 0.059 Uiso 1 1 calc R U . . .
H10C H 0.845368 0.189245 0.066225 0.059 Uiso 1 1 calc R U . . .
C11 C 0.65801(17) 0.31147(16) 0.14435(13) 0.0486(7) Uani 1 1 d . . . . .
H11A H 0.628227 0.322374 0.105773 0.073 Uiso 1 1 calc R U . . .
H11B H 0.623992 0.342539 0.170178 0.073 Uiso 1 1 calc R U . . .
H11C H 0.652471 0.264674 0.162035 0.073 Uiso 1 1 calc R U . . .
C12 C 0.72902(19) 0.42240(13) 0.18721(13) 0.0448(6) Uani 1 1 d . . . . .
H12A H 0.716326 0.465292 0.159734 0.067 Uiso 1 1 calc R U . . .
H12B H 0.757620 0.429945 0.222743 0.067 Uiso 1 1 calc R U . . .
H12C H 0.667335 0.405178 0.198066 0.067 Uiso 1 1 calc R U . . .
C1_4 C 0.71978(14) 0.28425(10) 0.34149(9) 0.0239(4) Uani 1 1 d D U . . .
C2_4 C 0.78990(14) 0.24023(10) 0.37439(9) 0.0232(4) Uani 1 1 d D U . . .
C3_4 C 0.79201(15) 0.23651(10) 0.43406(9) 0.0263(4) Uani 1 1 d D U . . .
H3_4 H 0.840605 0.205725 0.456562 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.71993(15) 0.27975(11) 0.46038(10) 0.0296(5) Uani 1 1 d D U . . .
H4_4 H 0.719001 0.278745 0.501804 0.036 Uiso 1 1 calc R U . . .
C5_4 C 0.64966(15) 0.32416(11) 0.42722(10) 0.0311(5) Uani 1 1 d D U . . .
H5_4 H 0.601344 0.353511 0.446120 0.037 Uiso 1 1 calc R U . . .
C6_4 C 0.64846(15) 0.32661(11) 0.36672(10) 0.0279(4) Uani 1 1 d D U . . .
H6_4 H 0.599714 0.356696 0.343798 0.033 Uiso 1 1 calc R U . . .
F1_4 F 0.72670(9) 0.28440(7) 0.28133(5) 0.0319(3) Uani 1 1 d D U . . .
F2_4 F 0.86141(9) 0.20177(6) 0.34418(5) 0.0302(3) Uani 1 1 d D U . . .
C1_3 C 0.94134(15) 0.34191(10) 0.34142(9) 0.0262(4) Uani 1 1 d D U . . .
C2_3 C 1.02163(15) 0.29240(11) 0.35039(9) 0.0283(5) Uani 1 1 d D U . . .
C3_3 C 1.07361(16) 0.28159(11) 0.40047(10) 0.0311(5) Uani 1 1 d D U . . .
H3_3 H 1.129665 0.247167 0.406362 0.037 Uiso 1 1 calc R U . . .
C4_3 C 1.04101(16) 0.32300(11) 0.44225(10) 0.0303(5) Uani 1 1 d D U . . .
H4_3 H 1.074854 0.316755 0.477767 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.95976(16) 0.37331(11) 0.43281(10) 0.0301(5) Uani 1 1 d D U . . .
H5_3 H 0.939067 0.401417 0.461836 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.90810(16) 0.38343(10) 0.38191(10) 0.0274(4) Uani 1 1 d D U . . .
H6_3 H 0.852019 0.417721 0.375384 0.033 Uiso 1 1 calc R U . . .
F1_3 F 0.89262(10) 0.34734(7) 0.28987(6) 0.0362(3) Uani 1 1 d D U . . .
F2_3 F 1.04703(10) 0.25397(7) 0.30614(6) 0.0417(3) Uani 1 1 d D U . . .
C1_2 C 1.13280(14) 0.13640(10) 0.22571(9) 0.0237(4) Uani 1 1 d D U . . .
C2_2 C 1.08576(14) 0.09796(10) 0.26994(9) 0.0237(4) Uani 1 1 d D U . . .
C3_2 C 1.12673(16) 0.03350(11) 0.29360(10) 0.0295(5) Uani 1 1 d D U . . .
H3_2 H 1.093777 0.007129 0.324238 0.035 Uiso 1 1 calc R U . . .
C4_2 C 1.21879(17) 0.00811(11) 0.27093(11) 0.0330(5) Uani 1 1 d D U . . .
H4_2 H 1.249532 -0.036530 0.286291 0.040 Uiso 1 1 calc R U . . .
C5_2 C 1.26595(16) 0.04683(12) 0.22653(10) 0.0329(5) Uani 1 1 d D U . . .
H5_2 H 1.328791 0.028540 0.211730 0.039 Uiso 1 1 calc R U . . .
C6_2 C 1.22282(15) 0.11228(12) 0.20310(10) 0.0300(5) Uani 1 1 d D U . . .
H6_2 H 1.254975 0.139178 0.172447 0.036 Uiso 1 1 calc R U . . .
F1_2 F 1.08523(8) 0.20094(6) 0.20417(5) 0.0286(3) Uani 1 1 d D U . . .
F2_2 F 0.99459(8) 0.12680(6) 0.28931(5) 0.0293(3) Uani 1 1 d D U . . .
C1_1 C 0.89589(15) 0.07936(11) 0.19527(9) 0.0262(4) Uani 1 1 d D U . . .
C2_1 C 0.81486(15) 0.09002(11) 0.23179(10) 0.0297(5) Uani 1 1 d D U . . .
C3_1 C 0.76679(17) 0.03807(12) 0.25744(10) 0.0351(5) Uani 1 1 d D U . . .
H3_1 H 0.710621 0.045688 0.283003 0.042 Uiso 1 1 calc R U . . .
C4_1 C 0.80362(17) -0.02613(12) 0.24451(10) 0.0357(5) Uani 1 1 d D U . . .
H4_1 H 0.772326 -0.063378 0.261659 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.88483(17) -0.03664(12) 0.20722(10) 0.0326(5) Uani 1 1 d D U . . .
H5_1 H 0.908405 -0.080942 0.198701 0.039 Uiso 1 1 calc R U . . .
C6_1 C 0.93282(16) 0.01673(11) 0.18183(10) 0.0293(5) Uani 1 1 d D U . . .
H6_1 H 0.989030 0.009819 0.156171 0.035 Uiso 1 1 calc R U . . .
F1_1 F 0.93993(9) 0.13507(6) 0.17322(6) 0.0313(3) Uani 1 1 d D U . . .
F2_1 F 0.78455(9) 0.15540(7) 0.24266(6) 0.0396(3) Uani 1 1 d D U . . .
Sr1 Sr 0.90281(2) 0.24471(2) 0.23005(2) 0.02543(5) Uani 1 1 d . . . . .
Al1 Al 0.40601(4) 0.07156(3) 0.49322(3) 0.01613(11) Uani 1 1 d D . . . .
Al2 Al 0.11078(4) 0.67525(3) 0.27561(2) 0.01517(11) Uani 1 1 d D . . . .
Al4 Al 0.41576(4) 0.07581(3) 0.98097(2) 0.01731(11) Uani 1 1 d D . . . .
Al3 Al 0.30455(4) 0.53643(3) 0.29884(3) 0.01636(11) Uani 1 1 d D . . . .
F3 F 0.500000 0.000000 1.000000 0.0204(3) Uani 1 2 d S . P A .
F2 F 0.20843(7) 0.60625(5) 0.28660(5) 0.0196(2) Uani 1 1 d . . . . .
F1 F 0.500000 0.000000 0.500000 0.0174(3) Uani 1 2 d S . P C .
O1_22 O 0.4016(14) 0.5713(16) 0.2667(12) 0.028(5) Uani 0.182(4) 1 d D U P D 2
C1_22 C 0.4895(11) 0.5906(7) 0.2699(6) 0.027(3) Uani 0.182(4) 1 d D U P D 2
C2_22 C 0.5586(10) 0.5361(7) 0.3092(6) 0.033(3) Uani 0.182(4) 1 d D U P D 2
F1_22 F 0.5346(6) 0.5352(6) 0.3666(4) 0.046(2) Uani 0.182(4) 1 d D U P D 2
F2_22 F 0.6532(6) 0.5425(6) 0.3005(5) 0.044(2) Uani 0.182(4) 1 d D U P D 2
F3_22 F 0.5534(7) 0.4742(4) 0.2987(5) 0.046(2) Uani 0.182(4) 1 d D U P D 2
C3_22 C 0.5377(11) 0.6053(8) 0.2072(6) 0.035(4) Uani 0.182(4) 1 d D U P D 2
F4_22 F 0.4721(7) 0.6398(5) 0.1697(5) 0.043(2) Uani 0.182(4) 1 d D U P D 2
F5_22 F 0.5740(10) 0.5472(7) 0.1889(8) 0.057(3) Uani 0.182(4) 1 d D U P D 2
F6_22 F 0.6094(9) 0.6414(6) 0.2058(7) 0.059(3) Uani 0.182(4) 1 d D U P D 2
C4_22 C 0.4693(12) 0.6565(8) 0.2982(7) 0.045(4) Uani 0.182(4) 1 d D U P D 2
F7_22 F 0.4304(9) 0.7084(4) 0.2586(5) 0.059(3) Uani 0.182(4) 1 d D U P D 2
F8_22 F 0.5530(13) 0.6667(9) 0.3173(9) 0.060(4) Uani 0.182(4) 1 d D U P D 2
F9_22 F 0.4023(8) 0.6476(5) 0.3421(5) 0.052(2) Uani 0.182(4) 1 d D U P D 2
O1_23 O 0.2987(6) 0.0518(6) 0.4783(5) 0.020(2) Uani 0.129(2) 1 d D U P C 2
C1_23 C 0.2161(9) 0.0256(7) 0.4980(6) 0.023(3) Uani 0.129(2) 1 d D U P C 2
C2_23 C 0.1231(10) 0.0780(8) 0.4808(7) 0.033(4) Uani 0.129(2) 1 d D U P C 2
F1_23 F 0.1339(10) 0.1386(6) 0.4911(7) 0.055(3) Uani 0.129(2) 1 d D U P C 2
F2_23 F 0.0443(7) 0.0595(6) 0.5107(6) 0.048(3) Uani 0.129(2) 1 d D U P C 2
F3_23 F 0.1102(9) 0.0872(7) 0.4231(5) 0.063(4) Uani 0.129(2) 1 d D U P C 2
C3_23 C 0.2186(15) -0.0381(9) 0.4691(9) 0.031(4) Uani 0.129(2) 1 d D U P C 2
F4_23 F 0.2797(17) -0.0900(12) 0.4968(13) 0.061(5) Uani 0.129(2) 1 d D U P C 2
F5_23 F 0.250(2) -0.0263(13) 0.4133(9) 0.046(4) Uani 0.129(2) 1 d D U P C 2
F6_23 F 0.1313(14) -0.0555(11) 0.4691(10) 0.038(4) Uani 0.129(2) 1 d D U P C 2
C4_23 C 0.2153(11) 0.0054(8) 0.5656(6) 0.047(4) Uani 0.129(2) 1 d D U P C 2
F7_23 F 0.3046(9) -0.0199(8) 0.5842(6) 0.080(5) Uani 0.129(2) 1 d D U P C 2
F8_23 F 0.1597(11) -0.0420(7) 0.5859(5) 0.050(3) Uani 0.129(2) 1 d D U P C 2
F9_23 F 0.1804(14) 0.0608(8) 0.5907(7) 0.064(4) Uani 0.129(2) 1 d D U P C 2
O1_5 O 0.4468(10) 0.1114(9) 0.4215(5) 0.023(3) Uani 0.165(4) 1 d D U P C 1
C1_5 C 0.4460(10) 0.1270(7) 0.3607(6) 0.025(3) Uani 0.165(4) 1 d D U P C 1
C2_5 C 0.4699(10) 0.0624(8) 0.3309(6) 0.032(3) Uani 0.165(4) 1 d D U P C 1
F1_5 F 0.4175(17) 0.0156(12) 0.3566(11) 0.042(4) Uani 0.165(4) 1 d D U P C 1
F2_5 F 0.4480(10) 0.0720(6) 0.2749(5) 0.046(3) Uani 0.165(4) 1 d D U P C 1
F3_5 F 0.5651(7) 0.0380(5) 0.3349(6) 0.045(3) Uani 0.165(4) 1 d D U P C 1
C3_5 C 0.5210(9) 0.1746(8) 0.3344(6) 0.037(3) Uani 0.165(4) 1 d D U P C 1
F4_5 F 0.488(2) 0.2370(9) 0.3453(11) 0.041(4) Uani 0.165(4) 1 d D U P C 1
F5_5 F 0.6056(6) 0.1539(5) 0.3601(6) 0.047(3) Uani 0.165(4) 1 d D U P C 1
F6_5 F 0.5378(9) 0.1798(6) 0.2762(5) 0.053(3) Uani 0.165(4) 1 d D U P C 1
C4_5 C 0.3424(12) 0.1652(9) 0.3417(7) 0.023(3) Uani 0.165(4) 1 d D U P C 1
F7_5 F 0.3073(15) 0.2092(10) 0.3771(6) 0.033(3) Uani 0.165(4) 1 d D U P C 1
F8_5 F 0.3396(10) 0.1979(8) 0.2862(5) 0.036(3) Uani 0.165(4) 1 d D U P C 1
F9_5 F 0.2817(18) 0.1203(13) 0.3457(10) 0.037(4) Uani 0.165(4) 1 d D U P C 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1_19 0.006(5) 0.035(9) 0.029(8) 0.011(6) -0.002(5) -0.007(5)
C1_19 0.019(6) 0.033(6) 0.023(6) 0.004(5) 0.001(5) -0.014(5)
C2_19 0.016(4) 0.067(6) 0.036(5) -0.014(5) -0.006(4) -0.010(4)
F1_19 0.051(5) 0.091(8) 0.033(4) -0.010(5) -0.017(4) -0.016(7)
F2_19 0.013(3) 0.102(6) 0.063(5) -0.036(5) 0.004(4) -0.019(3)
F3_19 0.028(6) 0.059(6) 0.042(7) 0.010(5) -0.012(6) 0.008(5)
C3_19 0.025(5) 0.041(5) 0.030(5) -0.002(4) 0.005(4) -0.003(4)
F4_19 0.030(5) 0.056(8) 0.031(6) 0.004(6) -0.009(5) -0.004(4)
F5_19 0.068(6) 0.048(5) 0.037(6) -0.015(5) 0.011(5) 0.008(5)
F6_19 0.032(6) 0.067(7) 0.036(5) 0.010(5) 0.008(5) -0.011(5)
C4_19 0.067(7) 0.048(6) 0.051(6) -0.014(5) 0.015(5) -0.024(5)
F7_19 0.094(6) 0.026(4) 0.057(6) -0.002(5) 0.010(6) 0.011(4)
F8_19 0.090(7) 0.048(6) 0.076(6) -0.004(5) 0.011(6) -0.051(6)
F9_19 0.081(8) 0.035(5) 0.041(4) -0.014(4) 0.004(5) -0.007(7)
O1_18 0.027(4) 0.045(4) 0.019(3) 0.003(2) -0.003(2) -0.015(3)
C1_18 0.029(4) 0.041(4) 0.023(4) 0.010(3) -0.003(3) -0.013(3)
C2_18 0.049(3) 0.043(3) 0.033(2) 0.001(2) 0.002(2) -0.018(2)
F1_18 0.0502(18) 0.064(3) 0.0475(19) -0.0046(17) -0.0194(14) -0.0215(17)
F2_18 0.070(4) 0.071(4) 0.034(2) -0.0176(19) 0.007(2) -0.021(3)
F3_18 0.063(3) 0.040(2) 0.081(6) 0.015(2) 0.005(3) -0.007(2)
C3_18 0.045(3) 0.078(4) 0.033(3) -0.001(3) 0.012(2) -0.034(3)
F4_18 0.041(5) 0.160(7) 0.047(4) -0.008(4) -0.005(3) -0.053(5)
F5_18 0.034(2) 0.082(3) 0.060(3) 0.006(2) -0.0002(17) -0.0006(18)
F6_18 0.054(3) 0.077(4) 0.044(2) 0.000(3) 0.0233(17) -0.035(3)
C4_18 0.062(3) 0.045(3) 0.028(3) -0.001(2) 0.002(3) -0.019(3)
F7_18 0.109(4) 0.057(2) 0.052(2) -0.0209(18) 0.007(2) -0.041(3)
F8_18 0.082(7) 0.049(3) 0.028(2) 0.020(2) 0.002(3) -0.004(4)
F9_18 0.058(3) 0.048(4) 0.039(4) 0.005(2) -0.001(2) 0.006(2)
O1_17 0.0429(9) 0.0197(7) 0.0254(8) -0.0038(6) -0.0015(6) -0.0109(6)
C1_17 0.0252(10) 0.0201(9) 0.0302(11) -0.0053(8) 0.0000(8) -0.0075(8)
C2_17 0.0381(13) 0.0317(12) 0.0392(13) -0.0036(10) 0.0050(10) -0.0179(10)
F1_17 0.0641(10) 0.0338(7) 0.0359(8) 0.0030(6) 0.0010(7) -0.0219(7)
F2_17 0.0631(10) 0.0472(9) 0.0561(10) -0.0043(7) -0.0010(8) -0.0391(8)
F3_17 0.0382(8) 0.0584(10) 0.0564(10) -0.0010(8) 0.0216(7) -0.0079(7)
C3_17 0.0261(10) 0.0285(11) 0.0344(12) -0.0102(9) 0.0005(9) -0.0082(8)
F4_17 0.0324(7) 0.0360(7) 0.0271(7) -0.0064(5) 0.0014(5) -0.0087(5)
F5_17 0.0232(6) 0.0565(9) 0.0477(9) -0.0081(7) -0.0064(6) -0.0094(6)
F6_17 0.0606(9) 0.0371(8) 0.0445(8) -0.0200(7) -0.0043(7) -0.0133(7)
C4_17 0.0315(12) 0.0321(12) 0.0392(13) -0.0038(10) -0.0027(10) -0.0017(9)
F7_17 0.0264(7) 0.0583(10) 0.0509(9) -0.0033(7) 0.0052(6) 0.0025(6)
F8_17 0.0630(10) 0.0246(7) 0.0671(11) -0.0068(7) -0.0069(8) 0.0062(7)
F9_17 0.0400(8) 0.0506(9) 0.0481(9) 0.0033(7) -0.0184(7) -0.0078(7)
O1_16 0.0182(17) 0.0277(19) 0.0236(19) -0.0005(14) -0.0018(14) -0.0060(12)
C1_16 0.0168(17) 0.0261(17) 0.0237(17) -0.0027(14) -0.0028(14) -0.0067(14)
C2_16 0.0471(18) 0.0443(18) 0.0315(16) -0.0043(13) -0.0083(13) -0.0267(14)
F1_16 0.0520(14) 0.0711(19) 0.0335(11) 0.0018(13) -0.0223(9) -0.0297(16)
F2_16 0.0613(17) 0.062(2) 0.0567(14) -0.0001(14) -0.0084(14) -0.0471(15)
F3_16 0.070(2) 0.0396(13) 0.0442(14) -0.0180(10) -0.0037(14) -0.0171(16)
C3_16 0.0239(12) 0.0269(13) 0.0258(13) -0.0003(10) -0.0020(10) -0.0074(10)
F4_16 0.0272(14) 0.0377(16) 0.0257(12) -0.0013(11) -0.0100(13) -0.0067(12)
F5_16 0.0585(12) 0.0257(10) 0.0356(14) -0.0004(11) -0.0083(12) 0.0014(9)
F6_16 0.0321(15) 0.0479(16) 0.0268(12) 0.0071(12) 0.0016(11) -0.0137(13)
C4_16 0.0199(12) 0.0412(16) 0.0330(15) 0.0012(12) -0.0035(11) -0.0016(11)
F7_16 0.0403(11) 0.0378(13) 0.0394(17) -0.0121(11) -0.0019(11) 0.0034(11)
F8_16 0.0178(9) 0.0746(16) 0.0515(15) -0.0031(12) 0.0035(9) -0.0062(9)
F9_16 0.034(2) 0.0435(15) 0.0396(19) 0.0048(13) -0.0050(16) 0.0125(12)
O1_15 0.0242(7) 0.0246(7) 0.0201(7) 0.0028(6) -0.0030(5) -0.0058(6)
C1_15 0.0233(10) 0.0212(9) 0.0186(9) 0.0034(8) -0.0031(7) -0.0007(7)
C2_15 0.0282(11) 0.0301(11) 0.0262(11) 0.0037(9) -0.0035(9) 0.0015(9)
F1_15 0.0464(8) 0.0233(7) 0.0454(8) 0.0035(6) -0.0059(6) 0.0047(6)
F2_15 0.0370(7) 0.0432(8) 0.0296(7) 0.0048(6) -0.0133(6) 0.0038(6)
F3_15 0.0274(7) 0.0454(8) 0.0353(7) 0.0034(6) 0.0011(6) 0.0053(6)
C3_15 0.0326(11) 0.0274(11) 0.0227(10) -0.0012(8) -0.0041(9) -0.0014(9)
F4_15 0.0448(8) 0.0216(6) 0.0468(8) 0.0000(6) -0.0150(6) 0.0010(6)
F5_15 0.0368(7) 0.0431(8) 0.0335(7) -0.0058(6) -0.0059(6) -0.0161(6)
F6_15 0.0531(9) 0.0410(8) 0.0258(7) -0.0101(6) -0.0015(6) -0.0052(6)
C4_15 0.0325(11) 0.0284(11) 0.0238(11) 0.0036(9) -0.0006(9) -0.0038(9)
F7_15 0.0285(7) 0.0391(8) 0.0401(8) 0.0022(6) 0.0060(6) 0.0015(6)
F8_15 0.0435(8) 0.0478(8) 0.0230(7) 0.0105(6) 0.0002(6) -0.0076(6)
F9_15 0.0398(7) 0.0346(7) 0.0343(7) 0.0021(6) 0.0016(6) -0.0171(6)
O1_14 0.0128(8) 0.0267(9) 0.0419(12) 0.0000(9) -0.0031(8) -0.0068(6)
C1_14 0.0122(11) 0.0197(12) 0.0250(13) -0.0038(10) -0.0014(9) -0.0052(9)
C2_14 0.0363(17) 0.0251(16) 0.0364(17) -0.0084(13) 0.0032(14) -0.0075(13)
F1_14 0.074(2) 0.0370(14) 0.0284(11) -0.0132(9) 0.0080(11) -0.0143(12)
F2_14 0.0547(15) 0.0348(15) 0.0452(17) -0.0093(11) -0.0039(10) -0.0277(12)
F3_14 0.0489(15) 0.0255(11) 0.0652(16) -0.0109(10) 0.0107(12) 0.0072(10)
C3_14 0.0283(14) 0.0292(14) 0.0287(14) -0.0035(11) 0.0015(11) -0.0105(11)
F4_14 0.0660(12) 0.0458(12) 0.0273(11) -0.0121(9) -0.0001(9) -0.0188(10)
F5_14 0.0435(10) 0.0322(9) 0.0354(9) 0.0078(7) -0.0028(7) -0.0099(7)
F6_14 0.0283(9) 0.0617(11) 0.0464(10) -0.0049(8) 0.0138(7) -0.0195(8)
C4_14 0.0142(12) 0.0283(15) 0.0419(16) -0.0078(12) -0.0036(11) -0.0040(10)
F7_14 0.0296(9) 0.0315(9) 0.0593(13) -0.0160(9) 0.0092(8) 0.0051(7)
F8_14 0.0205(8) 0.0489(10) 0.0680(14) 0.0012(10) -0.0201(9) -0.0085(7)
F9_14 0.0340(8) 0.0270(8) 0.0386(9) 0.0063(6) -0.0060(7) -0.0028(6)
O1_13 0.0284(7) 0.0147(6) 0.0254(7) -0.0079(5) -0.0013(6) -0.0004(5)
C1_13 0.0206(9) 0.0167(9) 0.0260(10) -0.0080(8) -0.0006(8) -0.0030(7)
C2_13 0.0288(11) 0.0226(10) 0.0433(13) -0.0057(9) 0.0015(10) -0.0056(8)
F1_13 0.0496(8) 0.0263(7) 0.0366(8) 0.0014(6) 0.0053(6) -0.0077(6)
F2_13 0.0506(9) 0.0281(7) 0.0643(10) -0.0143(7) -0.0044(7) -0.0186(6)
F3_13 0.0229(7) 0.0390(8) 0.0731(11) -0.0045(7) 0.0088(7) -0.0060(6)
C3_13 0.0376(12) 0.0272(11) 0.0305(12) -0.0105(9) -0.0054(9) -0.0021(9)
F4_13 0.0645(10) 0.0309(7) 0.0269(7) -0.0006(6) 0.0023(6) -0.0092(7)
F5_13 0.0437(8) 0.0481(9) 0.0461(9) -0.0142(7) -0.0216(7) 0.0041(7)
F6_13 0.0543(9) 0.0339(7) 0.0325(7) -0.0190(6) -0.0074(6) 0.0038(6)
C4_13 0.0255(10) 0.0254(10) 0.0330(12) -0.0119(9) 0.0007(9) -0.0014(8)
F7_13 0.0274(7) 0.0414(8) 0.0471(8) -0.0168(6) 0.0116(6) -0.0114(6)
F8_13 0.0368(7) 0.0224(6) 0.0427(8) -0.0118(6) 0.0003(6) 0.0076(5)
F9_13 0.0278(6) 0.0423(8) 0.0338(7) -0.0141(6) -0.0098(5) 0.0029(6)
O1_12 0.0285(18) 0.0280(13) 0.0181(10) 0.0009(8) 0.0016(9) 0.0087(13)
C1_12 0.0174(13) 0.0167(13) 0.0222(16) -0.0034(11) 0.0013(11) -0.0027(11)
C2_12 0.0286(16) 0.0244(16) 0.0258(18) -0.0027(14) -0.0047(13) -0.0036(12)
F1_12 0.0318(14) 0.0386(12) 0.048(2) -0.0066(14) -0.0157(13) -0.0112(10)
F2_12 0.0524(17) 0.0401(13) 0.0222(11) 0.0065(9) -0.0074(10) -0.0034(12)
F3_12 0.0274(10) 0.0261(10) 0.0392(17) -0.0018(13) -0.0067(13) 0.0060(7)
C3_12 0.0254(14) 0.0273(14) 0.0381(17) -0.0082(13) 0.0010(12) -0.0079(11)
F4_12 0.0288(9) 0.0409(10) 0.0619(15) -0.0128(10) -0.0191(9) -0.0049(7)
F5_12 0.0430(15) 0.0208(10) 0.051(2) -0.0071(10) -0.0041(14) -0.0103(9)
F6_12 0.0397(12) 0.0469(11) 0.0526(15) -0.0086(11) 0.0224(11) -0.0207(9)
C4_12 0.0270(15) 0.0229(13) 0.0242(15) -0.0058(12) 0.0036(11) -0.0054(11)
F7_12 0.0223(8) 0.0275(8) 0.0417(12) -0.0054(9) 0.0031(8) 0.0058(6)
F8_12 0.0543(14) 0.0391(11) 0.0250(11) -0.0145(8) 0.0011(9) 0.0000(10)
F9_12 0.0299(14) 0.0171(10) 0.0490(18) -0.0065(10) 0.0018(12) -0.0057(10)
O1_11 0.0224(7) 0.0394(9) 0.0261(8) 0.0045(7) -0.0004(6) -0.0022(6)
C1_11 0.0211(9) 0.0223(10) 0.0232(10) 0.0009(8) -0.0011(8) -0.0005(8)
C2_11 0.0241(10) 0.0340(12) 0.0419(13) -0.0090(10) -0.0068(9) -0.0002(9)
F1_11 0.0260(7) 0.0513(9) 0.0555(9) -0.0147(7) -0.0164(6) 0.0003(6)
F2_11 0.0421(8) 0.0679(10) 0.0380(8) -0.0255(7) -0.0021(6) -0.0041(7)
F3_11 0.0366(8) 0.0267(7) 0.0760(11) -0.0123(7) -0.0137(7) -0.0019(6)
C3_11 0.0238(10) 0.0282(11) 0.0261(11) -0.0044(8) 0.0007(8) -0.0042(8)
F4_11 0.0261(6) 0.0457(8) 0.0362(7) -0.0145(6) -0.0046(5) -0.0072(6)
F5_11 0.0217(6) 0.0319(7) 0.0478(8) -0.0092(6) -0.0047(6) 0.0032(5)
F6_11 0.0365(7) 0.0492(8) 0.0324(7) 0.0013(6) 0.0072(6) -0.0150(6)
C4_11 0.0331(12) 0.0262(11) 0.0384(13) 0.0010(10) -0.0024(10) 0.0023(9)
F7_11 0.0507(9) 0.0245(7) 0.0714(11) -0.0123(7) -0.0065(8) -0.0028(6)
F8_11 0.0584(10) 0.0420(8) 0.0366(8) 0.0160(7) -0.0049(7) 0.0034(7)
F9_11 0.0311(7) 0.0357(8) 0.0558(9) -0.0023(7) -0.0038(6) 0.0117(6)
O1_10 0.0215(7) 0.0205(7) 0.0439(9) -0.0142(6) -0.0045(6) -0.0021(6)
C1_10 0.0218(9) 0.0184(9) 0.0331(11) -0.0082(8) -0.0026(8) -0.0034(7)
C2_10 0.0585(16) 0.0301(12) 0.0426(14) -0.0078(11) -0.0031(12) -0.0098(11)
F1_10 0.0715(11) 0.0453(9) 0.0522(10) -0.0034(7) -0.0341(8) -0.0098(8)
F2_10 0.1108(16) 0.0554(10) 0.0396(9) -0.0238(8) 0.0020(9) -0.0013(10)
F3_10 0.0805(12) 0.0465(9) 0.0517(10) 0.0078(8) 0.0111(9) -0.0208(9)
C3_10 0.0249(11) 0.0258(11) 0.0522(15) -0.0152(10) 0.0040(10) -0.0012(8)
F4_10 0.0276(7) 0.0511(9) 0.0601(10) -0.0175(7) -0.0174(7) 0.0072(6)
F5_10 0.0279(7) 0.0426(8) 0.0853(12) -0.0228(8) 0.0206(7) -0.0119(6)
F6_10 0.0350(7) 0.0249(7) 0.0765(11) -0.0184(7) 0.0035(7) 0.0027(6)
C4_10 0.0269(11) 0.0204(10) 0.0516(14) -0.0058(10) -0.0050(10) -0.0049(8)
F7_10 0.0434(8) 0.0383(8) 0.0519(9) 0.0122(7) 0.0010(7) -0.0062(6)
F8_10 0.0497(9) 0.0249(7) 0.0829(12) -0.0161(7) -0.0107(8) -0.0147(6)
F9_10 0.0205(6) 0.0323(7) 0.0861(12) -0.0042(7) -0.0041(7) -0.0062(5)
O1_9 0.0117(12) 0.024(2) 0.035(2) -0.0066(16) 0.0008(11) -0.0057(12)
C1_9 0.0148(15) 0.0207(16) 0.0367(17) -0.0075(13) 0.0003(13) -0.0073(13)
C2_9 0.0229(19) 0.0243(18) 0.046(2) -0.0076(15) 0.0047(16) -0.0074(14)
F1_9 0.0356(11) 0.0303(11) 0.0498(13) 0.0071(9) 0.0043(9) -0.0089(8)
F2_9 0.0205(11) 0.0538(16) 0.0627(15) -0.0010(13) 0.0103(9) -0.0185(10)
F3_9 0.0444(16) 0.0384(13) 0.0408(13) -0.0129(10) 0.0152(12) -0.0139(11)
C3_9 0.0165(16) 0.0291(18) 0.045(2) -0.0037(15) -0.0016(15) -0.0022(14)
F4_9 0.0234(8) 0.0418(12) 0.0423(10) 0.0057(9) -0.0043(7) -0.0056(8)
F5_9 0.0359(12) 0.0315(10) 0.0615(13) -0.0057(9) 0.0064(10) 0.0087(9)
F6_9 0.0223(10) 0.0578(13) 0.0694(18) -0.0004(13) -0.0167(11) -0.0172(9)
C4_9 0.0363(19) 0.0267(17) 0.048(2) -0.0120(15) 0.0012(16) -0.0103(14)
F7_9 0.0633(15) 0.0495(12) 0.0426(12) -0.0228(10) 0.0021(10) -0.0169(11)
F8_9 0.0594(14) 0.0322(18) 0.078(2) -0.0147(14) -0.0095(14) -0.0270(12)
F9_9 0.0471(12) 0.0330(11) 0.0711(17) -0.0229(11) -0.0037(11) 0.0114(9)
O1_8 0.016(3) 0.060(7) 0.019(3) 0.020(3) 0.000(3) -0.006(4)
C1_8 0.025(4) 0.035(4) 0.019(4) 0.002(3) 0.004(3) -0.010(3)
C2_8 0.030(3) 0.036(3) 0.022(2) 0.005(2) -0.003(2) -0.003(2)
F1_8 0.0435(19) 0.075(3) 0.0366(18) 0.0059(17) -0.0176(14) -0.0240(19)
F2_8 0.043(3) 0.041(3) 0.033(3) 0.012(2) -0.0043(19) -0.004(3)
F3_8 0.060(3) 0.038(3) 0.057(5) -0.010(3) 0.013(3) 0.007(2)
C3_8 0.034(3) 0.077(4) 0.027(3) 0.010(3) 0.002(2) -0.032(3)
F4_8 0.029(3) 0.124(5) 0.054(4) 0.027(3) -0.011(3) -0.030(3)
F5_8 0.094(4) 0.083(3) 0.050(3) -0.025(2) 0.016(2) -0.064(3)
F6_8 0.043(3) 0.074(4) 0.044(2) 0.008(3) 0.0145(17) -0.032(3)
C4_8 0.056(4) 0.032(3) 0.070(4) -0.005(3) 0.032(3) -0.002(3)
F7_8 0.078(4) 0.069(3) 0.109(5) 0.018(3) 0.033(3) 0.043(3)
F8_8 0.095(6) 0.070(3) 0.055(3) -0.035(2) 0.040(3) -0.027(4)
F9_8 0.100(5) 0.043(4) 0.049(4) -0.013(3) 0.015(3) -0.026(3)
O1_7 0.0117(6) 0.0247(7) 0.0209(7) 0.0000(5) -0.0006(5) -0.0048(5)
C1_7 0.0125(8) 0.0193(9) 0.0213(9) -0.0036(7) -0.0005(7) -0.0032(7)
C2_7 0.0216(10) 0.0281(10) 0.0273(11) -0.0101(9) -0.0007(8) -0.0030(8)
F1_7 0.0403(7) 0.0431(8) 0.0241(6) -0.0118(6) -0.0011(5) -0.0098(6)
F2_7 0.0323(7) 0.0331(7) 0.0443(8) -0.0149(6) -0.0016(6) -0.0153(5)
F3_7 0.0320(7) 0.0315(7) 0.0457(8) -0.0186(6) -0.0030(6) 0.0081(5)
C3_7 0.0173(9) 0.0206(9) 0.0254(10) -0.0035(8) 0.0014(7) -0.0049(7)
F4_7 0.0293(6) 0.0293(6) 0.0223(6) -0.0073(5) 0.0040(5) -0.0090(5)
F5_7 0.0296(6) 0.0206(6) 0.0309(7) 0.0020(5) 0.0005(5) -0.0045(5)
F6_7 0.0160(6) 0.0395(7) 0.0358(7) -0.0030(6) 0.0064(5) -0.0099(5)
C4_7 0.0150(9) 0.0232(10) 0.0278(10) -0.0011(8) -0.0004(8) -0.0031(7)
F7_7 0.0276(6) 0.0232(6) 0.0376(7) -0.0077(5) 0.0036(5) 0.0030(5)
F8_7 0.0151(5) 0.0351(7) 0.0463(8) 0.0004(6) -0.0102(5) -0.0037(5)
F9_7 0.0242(6) 0.0285(6) 0.0297(7) 0.0059(5) -0.0018(5) -0.0026(5)
O1_6 0.0242(7) 0.0226(7) 0.0524(10) -0.0197(7) 0.0038(7) -0.0062(6)
C1_6 0.0208(9) 0.0160(9) 0.0328(11) -0.0087(8) -0.0010(8) -0.0020(7)
C2_6 0.0269(10) 0.0219(10) 0.0338(12) -0.0083(9) -0.0014(9) -0.0063(8)
F1_6 0.0256(6) 0.0376(7) 0.0451(8) -0.0009(6) -0.0089(6) -0.0051(5)
F2_6 0.0366(7) 0.0284(7) 0.0453(8) -0.0175(6) -0.0015(6) -0.0121(5)
F3_6 0.0278(6) 0.0323(7) 0.0386(7) -0.0112(6) 0.0050(5) -0.0120(5)
C3_6 0.0267(10) 0.0213(10) 0.0359(12) -0.0073(9) -0.0060(9) -0.0036(8)
F4_6 0.0323(7) 0.0359(7) 0.0481(8) -0.0061(6) -0.0158(6) -0.0079(6)
F5_6 0.0414(8) 0.0317(7) 0.0351(7) 0.0017(6) -0.0055(6) -0.0095(6)
F6_6 0.0370(7) 0.0210(6) 0.0473(8) -0.0100(6) -0.0036(6) 0.0062(5)
C4_6 0.0234(10) 0.0210(10) 0.0402(12) -0.0044(9) -0.0017(9) -0.0018(8)
F7_6 0.0223(6) 0.0328(7) 0.0459(8) -0.0089(6) 0.0043(5) -0.0074(5)
F8_6 0.0370(7) 0.0431(8) 0.0312(7) -0.0098(6) -0.0004(6) -0.0100(6)
F9_6 0.0359(7) 0.0276(7) 0.0597(10) 0.0128(6) 0.0024(7) 0.0012(6)
C1 0.0291(11) 0.0284(11) 0.0297(11) -0.0059(9) -0.0054(9) -0.0028(9)
C2 0.0252(10) 0.0305(11) 0.0256(11) -0.0028(9) -0.0056(8) -0.0042(8)
C3 0.0245(10) 0.0290(11) 0.0246(11) -0.0042(9) -0.0023(8) -0.0016(8)
C4 0.0268(11) 0.0331(12) 0.0292(11) -0.0092(9) -0.0044(9) -0.0051(9)
C5 0.0210(10) 0.0419(13) 0.0325(12) -0.0104(10) -0.0048(9) -0.0037(9)
C6 0.0240(10) 0.0308(11) 0.0351(12) -0.0103(9) -0.0030(9) 0.0011(9)
C7 0.0419(14) 0.0374(13) 0.0506(16) -0.0158(12) -0.0023(12) -0.0096(11)
C8 0.0289(12) 0.0408(13) 0.0449(14) -0.0078(11) -0.0002(10) -0.0105(10)
C9 0.0342(12) 0.0428(14) 0.0313(12) -0.0137(10) 0.0019(10) -0.0030(10)
C10 0.0343(12) 0.0480(15) 0.0423(14) -0.0209(12) -0.0060(11) -0.0112(11)
C11 0.0224(12) 0.0679(19) 0.0612(18) -0.0279(15) -0.0043(11) -0.0049(12)
C12 0.0359(13) 0.0423(14) 0.0555(17) -0.0191(13) 0.0013(12) 0.0052(11)
C1_4 0.0237(10) 0.0260(10) 0.0246(10) -0.0059(8) 0.0003(8) -0.0096(8)
C2_4 0.0201(9) 0.0207(9) 0.0298(11) -0.0072(8) 0.0069(8) -0.0057(7)
C3_4 0.0245(10) 0.0257(10) 0.0280(11) 0.0005(8) 0.0013(8) -0.0079(8)
C4_4 0.0278(11) 0.0365(12) 0.0269(11) -0.0073(9) 0.0052(9) -0.0120(9)
C5_4 0.0243(10) 0.0323(12) 0.0392(13) -0.0139(10) 0.0069(9) -0.0072(9)
C6_4 0.0211(10) 0.0255(10) 0.0373(12) -0.0041(9) -0.0024(9) -0.0050(8)
F1_4 0.0306(7) 0.0401(7) 0.0258(6) -0.0084(5) -0.0025(5) -0.0050(5)
F2_4 0.0278(6) 0.0282(6) 0.0328(7) -0.0083(5) 0.0052(5) 0.0005(5)
C1_3 0.0297(11) 0.0276(10) 0.0242(10) -0.0022(8) 0.0007(8) -0.0156(8)
C2_3 0.0304(11) 0.0287(11) 0.0311(11) -0.0146(9) 0.0108(9) -0.0144(9)
C3_3 0.0247(11) 0.0248(11) 0.0436(13) -0.0048(9) 0.0028(9) -0.0062(8)
C4_3 0.0332(11) 0.0297(11) 0.0300(12) -0.0030(9) -0.0022(9) -0.0121(9)
C5_3 0.0353(12) 0.0277(11) 0.0316(12) -0.0119(9) 0.0040(9) -0.0117(9)
C6_3 0.0281(11) 0.0199(10) 0.0352(12) -0.0040(9) 0.0012(9) -0.0082(8)
F1_3 0.0421(8) 0.0402(8) 0.0297(7) -0.0062(6) -0.0063(6) -0.0139(6)
F2_3 0.0371(7) 0.0482(8) 0.0469(8) -0.0298(7) 0.0116(6) -0.0098(6)
C1_2 0.0242(10) 0.0239(10) 0.0236(10) -0.0049(8) -0.0032(8) -0.0038(8)
C2_2 0.0233(10) 0.0273(10) 0.0231(10) -0.0098(8) 0.0011(8) -0.0062(8)
C3_2 0.0327(11) 0.0261(11) 0.0316(12) -0.0055(9) -0.0012(9) -0.0094(9)
C4_2 0.0350(12) 0.0243(11) 0.0410(13) -0.0098(10) -0.0058(10) -0.0023(9)
C5_2 0.0273(11) 0.0395(13) 0.0327(12) -0.0152(10) 0.0011(9) 0.0000(9)
C6_2 0.0271(11) 0.0383(12) 0.0248(11) -0.0067(9) 0.0026(8) -0.0061(9)
F1_2 0.0256(6) 0.0272(6) 0.0302(7) -0.0001(5) 0.0009(5) -0.0019(5)
F2_2 0.0249(6) 0.0317(7) 0.0308(7) -0.0066(5) 0.0064(5) -0.0053(5)
C1_1 0.0241(10) 0.0321(11) 0.0244(10) -0.0050(9) -0.0007(8) -0.0102(8)
C2_1 0.0256(10) 0.0350(12) 0.0316(12) -0.0128(9) 0.0008(9) -0.0067(9)
C3_1 0.0285(11) 0.0498(14) 0.0321(12) -0.0125(11) 0.0057(9) -0.0171(10)
C4_1 0.0391(13) 0.0414(13) 0.0305(12) -0.0024(10) -0.0074(10) -0.0182(10)
C5_1 0.0381(12) 0.0303(11) 0.0306(12) -0.0080(9) -0.0106(10) -0.0026(9)
C6_1 0.0265(11) 0.0361(12) 0.0261(11) -0.0088(9) -0.0004(8) -0.0044(9)
F1_1 0.0285(6) 0.0334(7) 0.0341(7) -0.0071(6) 0.0048(5) -0.0121(5)
F2_1 0.0293(7) 0.0398(8) 0.0550(9) -0.0237(7) 0.0119(6) -0.0097(6)
Sr1 0.02346(10) 0.02812(10) 0.02594(10) -0.00873(8) 0.00142(8) -0.00433(8)
Al1 0.0111(2) 0.0133(3) 0.0246(3) -0.0051(2) -0.0031(2) -0.00096(19)
Al2 0.0122(2) 0.0140(3) 0.0185(3) 0.0000(2) -0.0012(2) -0.0022(2)
Al4 0.0157(3) 0.0161(3) 0.0193(3) 0.0001(2) -0.0026(2) -0.0025(2)
Al3 0.0116(2) 0.0132(3) 0.0242(3) -0.0033(2) 0.0001(2) -0.0019(2)
F3 0.0183(7) 0.0185(8) 0.0216(8) 0.0024(6) -0.0025(6) -0.0003(6)
F2 0.0144(5) 0.0152(5) 0.0276(6) -0.0025(4) 0.0007(4) -0.0001(4)
F1 0.0136(7) 0.0147(7) 0.0231(8) -0.0049(6) -0.0003(6) 0.0014(5)
O1_22 0.016(6) 0.024(8) 0.039(8) 0.015(6) 0.002(5) -0.007(6)
C1_22 0.016(6) 0.020(6) 0.043(6) -0.002(5) 0.000(5) 0.001(5)
C2_22 0.016(6) 0.034(6) 0.053(6) -0.001(6) -0.006(6) -0.019(5)
F1_22 0.036(4) 0.050(5) 0.051(4) 0.007(4) -0.008(3) -0.020(4)
F2_22 0.013(3) 0.065(5) 0.057(6) -0.012(5) -0.008(4) -0.010(3)
F3_22 0.032(5) 0.020(3) 0.084(6) 0.000(4) -0.015(4) 0.003(3)
C3_22 0.017(7) 0.035(7) 0.048(7) 0.003(6) 0.021(5) -0.010(5)
F4_22 0.037(4) 0.043(5) 0.047(5) 0.004(4) 0.006(3) -0.012(4)
F5_22 0.060(8) 0.045(5) 0.060(6) -0.012(4) 0.023(6) -0.001(5)
F6_22 0.034(5) 0.058(6) 0.084(6) 0.008(6) 0.007(5) -0.025(5)
C4_22 0.055(8) 0.031(7) 0.052(8) -0.011(5) 0.010(5) -0.014(6)
F7_22 0.067(6) 0.025(4) 0.076(6) -0.006(4) 0.015(5) 0.004(4)
F8_22 0.075(6) 0.036(7) 0.081(9) -0.022(6) 0.000(5) -0.029(5)
F9_22 0.069(6) 0.039(4) 0.050(5) -0.021(4) 0.016(5) -0.010(4)
O1_23 0.015(4) 0.037(6) 0.010(5) 0.000(5) 0.000(4) -0.017(4)
C1_23 0.018(6) 0.031(6) 0.023(6) -0.001(5) 0.008(5) -0.017(5)
C2_23 0.021(6) 0.034(7) 0.042(7) 0.003(7) 0.002(6) -0.005(5)
F1_23 0.039(6) 0.037(5) 0.086(8) -0.009(6) 0.001(6) -0.003(4)
F2_23 0.020(5) 0.068(8) 0.063(8) -0.028(7) 0.018(5) -0.018(5)
F3_23 0.051(8) 0.086(10) 0.046(6) 0.007(6) -0.011(5) -0.004(7)
C3_23 0.026(7) 0.027(7) 0.042(7) -0.012(6) 0.013(7) -0.012(5)
F4_23 0.056(8) 0.034(7) 0.082(8) -0.002(6) 0.007(7) 0.009(7)
F5_23 0.052(7) 0.056(9) 0.040(6) -0.024(5) 0.023(5) -0.031(7)
F6_23 0.034(5) 0.042(8) 0.048(9) -0.019(6) 0.004(5) -0.023(5)
C4_23 0.056(8) 0.055(8) 0.030(6) 0.005(5) 0.004(6) -0.025(6)
F7_23 0.069(7) 0.109(12) 0.053(8) 0.028(8) -0.028(6) -0.022(7)
F8_23 0.062(6) 0.049(5) 0.037(5) 0.010(5) 0.000(5) -0.024(5)
F9_23 0.087(7) 0.075(7) 0.041(7) -0.023(6) 0.010(7) -0.037(6)
O1_5 0.027(8) 0.014(5) 0.025(5) -0.007(4) -0.012(5) 0.010(6)
C1_5 0.025(6) 0.028(6) 0.020(6) -0.002(5) 0.002(5) -0.004(5)
C2_5 0.034(5) 0.030(5) 0.032(6) -0.014(5) 0.003(5) -0.002(4)
F1_5 0.037(6) 0.031(5) 0.060(8) -0.007(5) -0.006(6) -0.007(5)
F2_5 0.057(6) 0.050(5) 0.030(4) -0.021(4) -0.001(4) 0.009(5)
F3_5 0.025(4) 0.041(5) 0.064(6) -0.013(5) 0.006(4) 0.006(3)
C3_5 0.027(5) 0.039(5) 0.049(6) -0.012(5) 0.005(5) -0.010(4)
F4_5 0.039(6) 0.027(5) 0.059(9) -0.001(5) -0.005(7) -0.013(4)
F5_5 0.023(4) 0.041(4) 0.079(7) -0.006(5) -0.007(4) -0.012(3)
F6_5 0.051(6) 0.062(5) 0.050(5) -0.007(5) 0.019(4) -0.031(5)
C4_5 0.027(6) 0.026(7) 0.016(6) 0.004(5) -0.005(5) -0.007(5)
F7_5 0.034(5) 0.031(5) 0.029(6) -0.005(6) -0.008(6) 0.010(4)
F8_5 0.050(7) 0.035(5) 0.021(4) 0.003(4) -0.003(4) -0.005(5)
F9_5 0.030(5) 0.037(5) 0.046(9) 0.004(6) -0.015(6) -0.010(4)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_19 C1_19 1.351(12) . ?
O1_19 Al4 1.687(12) . ?
C1_19 C2_19 1.548(11) . ?
C1_19 C3_19 1.552(11) . ?
C1_19 C4_19 1.553(11) . ?
C2_19 F3_19 1.322(13) . ?
C2_19 F1_19 1.325(11) . ?
C2_19 F2_19 1.355(10) . ?
C3_19 F5_19 1.321(11) . ?
C3_19 F4_19 1.323(12) . ?
C3_19 F6_19 1.335(12) . ?
C4_19 F8_19 1.308(11) . ?
C4_19 F7_19 1.334(12) . ?
C4_19 F9_19 1.338(12) . ?
O1_18 C1_18 1.358(9) . ?
O1_18 Al2 1.698(8) . ?
C1_18 C4_18 1.548(8) . ?
C1_18 C2_18 1.551(9) . ?
C1_18 C3_18 1.560(8) . ?
C2_18 F3_18 1.326(8) . ?
C2_18 F1_18 1.334(6) . ?
C2_18 F2_18 1.344(8) . ?
C3_18 F6_18 1.322(7) . ?
C3_18 F5_18 1.322(7) . ?
C3_18 F4_18 1.371(10) . ?
C4_18 F9_18 1.325(9) . ?
C4_18 F8_18 1.341(9) . ?
C4_18 F7_18 1.346(7) . ?
O1_17 C1_17 1.356(2) . ?
O1_17 Al4 1.7077(15) . ?
C1_17 C4_17 1.551(3) . ?
C1_17 C3_17 1.553(3) . ?
C1_17 C2_17 1.558(3) . ?
C2_17 F3_17 1.321(3) . ?
C2_17 F1_17 1.327(3) . ?
C2_17 F2_17 1.336(3) . ?
C3_17 F4_17 1.327(2) . ?
C3_17 F6_17 1.332(2) . ?
C3_17 F5_17 1.332(2) . ?
C4_17 F8_17 1.330(3) . ?
C4_17 F9_17 1.330(3) . ?
C4_17 F7_17 1.338(3) . ?
O1_16 C1_16 1.354(4) . ?
O1_16 Al4 1.709(4) . ?
C1_16 C2_16 1.547(4) . ?
C1_16 C4_16 1.554(4) . ?
C1_16 C3_16 1.555(4) . ?
C2_16 F3_16 1.303(5) . ?
C2_16 F2_16 1.335(4) . ?
C2_16 F1_16 1.335(4) . ?
C3_16 F5_16 1.320(4) . ?
C3_16 F6_16 1.329(4) . ?
C3_16 F4_16 1.333(5) . ?
C4_16 F8_16 1.330(3) . ?
C4_16 F9_16 1.330(7) . ?
C4_16 F7_16 1.343(4) . ?
O1_15 C1_15 1.358(2) . ?
O1_15 Al4 1.7060(14) . ?
C1_15 C3_15 1.554(3) . ?
C1_15 C4_15 1.556(3) . ?
C1_15 C2_15 1.556(3) . ?
C2_15 F3_15 1.328(2) . ?
C2_15 F1_15 1.332(3) . ?
C2_15 F2_15 1.336(2) . ?
C3_15 F4_15 1.326(2) . ?
C3_15 F5_15 1.333(2) . ?
C3_15 F6_15 1.335(2) . ?
C4_15 F9_15 1.314(3) . ?
C4_15 F7_15 1.338(2) . ?
C4_15 F8_15 1.339(2) . ?
O1_14 C1_14 1.349(3) . ?
O1_14 Al1 1.7050(17) . ?
C1_14 C2_14 1.541(4) . ?
C1_14 C3_14 1.557(4) . ?
C1_14 C4_14 1.559(4) . ?
C2_14 F1_14 1.329(4) . ?
C2_14 F3_14 1.329(4) . ?
C2_14 F2_14 1.333(4) . ?
C3_14 F4_14 1.323(3) . ?
C3_14 F6_14 1.325(3) . ?
C3_14 F5_14 1.336(3) . ?
C4_14 F7_14 1.324(3) . ?
C4_14 F9_14 1.333(3) . ?
C4_14 F8_14 1.333(3) . ?
O1_13 C1_13 1.358(2) . ?
O1_13 Al1 1.7022(14) . ?
C1_13 C3_13 1.543(3) . ?
C1_13 C2_13 1.554(3) . ?
C1_13 C4_13 1.558(3) . ?
C2_13 F3_13 1.328(2) . ?
C2_13 F2_13 1.332(3) . ?
C2_13 F1_13 1.335(3) . ?
C3_13 F6_13 1.328(2) . ?
C3_13 F4_13 1.333(3) . ?
C3_13 F5_13 1.342(3) . ?
C4_13 F8_13 1.329(2) . ?
C4_13 F9_13 1.337(2) . ?
C4_13 F7_13 1.338(2) . ?
O1_12 C1_12 1.339(4) . ?
O1_12 Al1 1.672(3) . ?
C1_12 C4_12 1.551(4) . ?
C1_12 C2_12 1.553(4) . ?
C1_12 C3_12 1.563(4) . ?
C2_12 F3_12 1.329(4) . ?
C2_12 F2_12 1.332(4) . ?
C2_12 F1_12 1.334(4) . ?
C3_12 F4_12 1.325(3) . ?
C3_12 F6_12 1.336(3) . ?
C3_12 F5_12 1.338(4) . ?
C4_12 F9_12 1.322(3) . ?
C4_12 F8_12 1.328(3) . ?
C4_12 F7_12 1.344(3) . ?
O1_11 C1_11 1.349(2) . ?
O1_11 Al3 1.6910(16) . ?
C1_11 C3_11 1.553(3) . ?
C1_11 C2_11 1.553(3) . ?
C1_11 C4_11 1.556(3) . ?
C2_11 F3_11 1.325(3) . ?
C2_11 F1_11 1.330(2) . ?
C2_11 F2_11 1.342(3) . ?
C3_11 F4_11 1.328(2) . ?
C3_11 F6_11 1.329(2) . ?
C3_11 F5_11 1.330(2) . ?
C4_11 F8_11 1.325(3) . ?
C4_11 F9_11 1.327(3) . ?
C4_11 F7_11 1.332(3) . ?
O1_10 C1_10 1.355(2) . ?
O1_10 Al3 1.7086(14) . ?
C1_10 C2_10 1.544(3) . ?
C1_10 C3_10 1.554(3) . ?
C1_10 C4_10 1.559(3) . ?
C2_10 F3_10 1.325(3) . ?
C2_10 F2_10 1.333(3) . ?
C2_10 F1_10 1.334(3) . ?
C3_10 F4_10 1.327(3) . ?
C3_10 F6_10 1.327(2) . ?
C3_10 F5_10 1.336(3) . ?
C4_10 F7_10 1.317(3) . ?
C4_10 F9_10 1.330(2) . ?
C4_10 F8_10 1.334(3) . ?
O1_9 C1_9 1.363(4) . ?
O1_9 Al3 1.696(3) . ?
C1_9 C4_9 1.542(4) . ?
C1_9 C2_9 1.551(4) . ?
C1_9 C3_9 1.554(4) . ?
C2_9 F1_9 1.330(4) . ?
C2_9 F3_9 1.331(4) . ?
C2_9 F2_9 1.339(4) . ?
C3_9 F4_9 1.327(4) . ?
C3_9 F6_9 1.329(4) . ?
C3_9 F5_9 1.332(4) . ?
C4_9 F9_9 1.321(4) . ?
C4_9 F8_9 1.331(4) . ?
C4_9 F7_9 1.343(4) . ?
O1_8 C1_8 1.355(9) . ?
O1_8 Al2 1.686(8) . ?
C1_8 C4_8 1.532(8) . ?
C1_8 C2_8 1.547(8) . ?
C1_8 C3_8 1.566(8) . ?
C2_8 F1_8 1.321(6) . ?
C2_8 F3_8 1.322(8) . ?
C2_8 F2_8 1.342(9) . ?
C3_8 F5_8 1.307(7) . ?
C3_8 F6_8 1.330(7) . ?
C3_8 F4_8 1.352(10) . ?
C4_8 F8_8 1.304(9) . ?
C4_8 F7_8 1.309(8) . ?
C4_8 F9_8 1.371(9) . ?
O1_7 C1_7 1.358(2) . ?
O1_7 Al2 1.7015(13) . ?
C1_7 C2_7 1.550(3) . ?
C1_7 C3_7 1.555(3) . ?
C1_7 C4_7 1.560(3) . ?
C2_7 F3_7 1.329(2) . ?
C2_7 F1_7 1.332(2) . ?
C2_7 F2_7 1.341(2) . ?
C3_7 F4_7 1.323(2) . ?
C3_7 F6_7 1.331(2) . ?
C3_7 F5_7 1.341(2) . ?
C4_7 F9_7 1.329(2) . ?
C4_7 F7_7 1.330(2) . ?
C4_7 F8_7 1.331(2) . ?
O1_6 C1_6 1.354(2) . ?
O1_6 Al2 1.6983(15) . ?
C1_6 C4_6 1.552(3) . ?
C1_6 C3_6 1.554(3) . ?
C1_6 C2_6 1.557(3) . ?
C2_6 F3_6 1.322(2) . ?
C2_6 F2_6 1.333(2) . ?
C2_6 F1_6 1.334(2) . ?
C3_6 F5_6 1.332(2) . ?
C3_6 F6_6 1.332(2) . ?
C3_6 F4_6 1.334(2) . ?
C4_6 F9_6 1.328(2) . ?
C4_6 F7_6 1.329(2) . ?
C4_6 F8_6 1.341(2) . ?
C1 C2 1.404(3) . ?
C1 C6 1.414(3) . ?
C1 C7 1.510(3) . ?
C1 Sr1 3.020(2) . ?
C2 C3 1.404(3) . ?
C2 C8 1.509(3) . ?
C2 Sr1 3.021(2) . ?
C3 C4 1.417(3) . ?
C3 C9 1.512(3) . ?
C3 Sr1 3.025(2) . ?
C4 C5 1.411(3) . ?
C4 C10 1.513(3) . ?
C4 Sr1 3.022(2) . ?
C5 C6 1.415(3) . ?
C5 C11 1.513(3) . ?
C5 Sr1 2.997(2) . ?
C6 C12 1.499(3) . ?
C6 Sr1 2.999(2) . ?
C1_4 C6_4 1.360(3) . ?
C1_4 C2_4 1.372(3) . ?
C1_4 F1_4 1.382(2) . ?
C2_4 C3_4 1.366(3) . ?
C2_4 F2_4 1.378(2) . ?
C3_4 C4_4 1.389(3) . ?
C4_4 C5_4 1.380(3) . ?
C5_4 C6_4 1.387(3) . ?
F1_4 Sr1 2.6916(12) . ?
F2_4 Sr1 2.6775(13) . ?
C1_3 C2_3 1.364(3) . ?
C1_3 C6_3 1.367(3) . ?
C1_3 F1_3 1.386(2) . ?
C2_3 C3_3 1.368(3) . ?
C2_3 F2_3 1.378(2) . ?
C3_3 C4_3 1.387(3) . ?
C4_3 C5_3 1.384(3) . ?
C5_3 C6_3 1.383(3) . ?
F1_3 Sr1 2.6678(13) . ?
F2_3 Sr1 2.8004(14) . ?
C1_2 C6_2 1.361(3) . ?
C1_2 C2_2 1.372(3) . ?
C1_2 F1_2 1.384(2) . ?
C2_2 C3_2 1.366(3) . ?
C2_2 F2_2 1.376(2) . ?
C3_2 C4_2 1.392(3) . ?
C4_2 C5_2 1.378(3) . ?
C5_2 C6_2 1.390(3) . ?
F1_2 Sr1 2.5942(12) . ?
F2_2 Sr1 2.6935(13) . ?
C1_1 C6_1 1.364(3) . ?
C1_1 C2_1 1.365(3) . ?
C1_1 F1_1 1.381(2) . ?
C2_1 C3_1 1.371(3) . ?
C2_1 F2_1 1.380(2) . ?
C3_1 C4_1 1.388(3) . ?
C4_1 C5_1 1.377(3) . ?
C5_1 C6_1 1.391(3) . ?
F1_1 Sr1 2.7276(12) . ?
F2_1 Sr1 2.6163(13) . ?
Al1 O1_23 1.680(8) . ?
Al1 F1 1.7663(5) . ?
Al1 O1_5 1.808(11) . ?
Al2 F2 1.7665(11) . ?
Al4 F3 1.7700(5) . ?
Al3 O1_22 1.695(13) . ?
Al3 F2 1.7656(11) . ?
O1_22 C1_22 1.354(13) . ?
C1_22 C2_22 1.538(12) . ?
C1_22 C3_22 1.552(12) . ?
C1_22 C4_22 1.560(12) . ?
C2_22 F3_22 1.334(12) . ?
C2_22 F2_22 1.339(13) . ?
C2_22 F1_22 1.339(13) . ?
C3_22 F4_22 1.319(13) . ?
C3_22 F5_22 1.325(13) . ?
C3_22 F6_22 1.331(13) . ?
C4_22 F7_22 1.330(13) . ?
C4_22 F8_22 1.330(13) . ?
C4_22 F9_22 1.336(13) . ?
O1_23 C1_23 1.362(12) . ?
C1_23 C4_23 1.540(12) . ?
C1_23 C3_23 1.547(12) . ?
C1_23 C2_23 1.548(12) . ?
C2_23 F2_23 1.325(13) . ?
C2_23 F1_23 1.327(13) . ?
C2_23 F3_23 1.330(13) . ?
C3_23 F6_23 1.319(13) . ?
C3_23 F5_23 1.322(13) . ?
C3_23 F4_23 1.328(13) . ?
C4_23 F7_23 1.325(12) . ?
C4_23 F8_23 1.338(12) . ?
C4_23 F9_23 1.352(13) . ?
O1_5 C1_5 1.382(12) . ?
C1_5 C2_5 1.557(12) . ?
C1_5 C4_5 1.561(12) . ?
C1_5 C3_5 1.562(12) . ?
C2_5 F2_5 1.321(12) . ?
C2_5 F1_5 1.329(13) . ?
C2_5 F3_5 1.331(12) . ?
C3_5 F5_5 1.320(12) . ?
C3_5 F4_5 1.332(13) . ?
C3_5 F6_5 1.333(12) . ?
C4_5 F7_5 1.320(13) . ?
C4_5 F9_5 1.332(13) . ?
C4_5 F8_5 1.335(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_19 O1_19 Al4 151(2) . . ?
O1_19 C1_19 C2_19 105.2(13) . . ?
O1_19 C1_19 C3_19 110.1(15) . . ?
C2_19 C1_19 C3_19 109.7(9) . . ?
O1_19 C1_19 C4_19 109.3(15) . . ?
C2_19 C1_19 C4_19 112.8(10) . . ?
C3_19 C1_19 C4_19 109.6(9) . . ?
F3_19 C2_19 F1_19 109.6(16) . . ?
F3_19 C2_19 F2_19 106.6(17) . . ?
F1_19 C2_19 F2_19 108.7(10) . . ?
F3_19 C2_19 C1_19 112.5(16) . . ?
F1_19 C2_19 C1_19 111.3(10) . . ?
F2_19 C2_19 C1_19 107.9(9) . . ?
F5_19 C3_19 F4_19 110.5(14) . . ?
F5_19 C3_19 F6_19 103.0(11) . . ?
F4_19 C3_19 F6_19 108.7(14) . . ?
F5_19 C3_19 C1_19 111.1(9) . . ?
F4_19 C3_19 C1_19 112.2(13) . . ?
F6_19 C3_19 C1_19 111.0(12) . . ?
F8_19 C4_19 F7_19 106.4(12) . . ?
F8_19 C4_19 F9_19 111.3(12) . . ?
F7_19 C4_19 F9_19 104.9(12) . . ?
F8_19 C4_19 C1_19 114.3(11) . . ?
F7_19 C4_19 C1_19 108.9(10) . . ?
F9_19 C4_19 C1_19 110.6(11) . . ?
C1_18 O1_18 Al2 153.6(13) . . ?
O1_18 C1_18 C4_18 113.3(9) . . ?
O1_18 C1_18 C2_18 104.8(8) . . ?
C4_18 C1_18 C2_18 109.2(6) . . ?
O1_18 C1_18 C3_18 108.7(9) . . ?
C4_18 C1_18 C3_18 111.4(6) . . ?
C2_18 C1_18 C3_18 109.1(6) . . ?
F3_18 C2_18 F1_18 109.9(5) . . ?
F3_18 C2_18 F2_18 112.9(8) . . ?
F1_18 C2_18 F2_18 105.6(5) . . ?
F3_18 C2_18 C1_18 106.1(6) . . ?
F1_18 C2_18 C1_18 110.3(5) . . ?
F2_18 C2_18 C1_18 112.1(6) . . ?
F6_18 C3_18 F5_18 110.7(5) . . ?
F6_18 C3_18 F4_18 106.5(8) . . ?
F5_18 C3_18 F4_18 111.3(7) . . ?
F6_18 C3_18 C1_18 111.3(6) . . ?
F5_18 C3_18 C1_18 110.0(5) . . ?
F4_18 C3_18 C1_18 106.9(8) . . ?
F9_18 C4_18 F8_18 108.4(8) . . ?
F9_18 C4_18 F7_18 108.5(5) . . ?
F8_18 C4_18 F7_18 107.4(8) . . ?
F9_18 C4_18 C1_18 112.5(7) . . ?
F8_18 C4_18 C1_18 109.7(8) . . ?
F7_18 C4_18 C1_18 110.2(5) . . ?
C1_17 O1_17 Al4 146.92(14) . . ?
O1_17 C1_17 C4_17 110.47(17) . . ?
O1_17 C1_17 C3_17 107.59(16) . . ?
C4_17 C1_17 C3_17 109.49(17) . . ?
O1_17 C1_17 C2_17 111.53(17) . . ?
C4_17 C1_17 C2_17 108.60(18) . . ?
C3_17 C1_17 C2_17 109.13(17) . . ?
F3_17 C2_17 F1_17 108.3(2) . . ?
F3_17 C2_17 F2_17 107.55(19) . . ?
F1_17 C2_17 F2_17 107.51(18) . . ?
F3_17 C2_17 C1_17 110.29(18) . . ?
F1_17 C2_17 C1_17 110.96(18) . . ?
F2_17 C2_17 C1_17 112.04(19) . . ?
F4_17 C3_17 F6_17 107.76(17) . . ?
F4_17 C3_17 F5_17 106.79(18) . . ?
F6_17 C3_17 F5_17 107.63(17) . . ?
F4_17 C3_17 C1_17 111.03(16) . . ?
F6_17 C3_17 C1_17 112.55(18) . . ?
F5_17 C3_17 C1_17 110.83(17) . . ?
F8_17 C4_17 F9_17 108.26(19) . . ?
F8_17 C4_17 F7_17 107.06(19) . . ?
F9_17 C4_17 F7_17 107.34(19) . . ?
F8_17 C4_17 C1_17 112.81(18) . . ?
F9_17 C4_17 C1_17 110.22(18) . . ?
F7_17 C4_17 C1_17 110.94(18) . . ?
C1_16 O1_16 Al4 150.3(5) . . ?
O1_16 C1_16 C2_16 108.9(4) . . ?
O1_16 C1_16 C4_16 109.5(4) . . ?
C2_16 C1_16 C4_16 109.8(3) . . ?
O1_16 C1_16 C3_16 110.3(4) . . ?
C2_16 C1_16 C3_16 109.5(3) . . ?
C4_16 C1_16 C3_16 108.8(3) . . ?
F3_16 C2_16 F2_16 109.0(3) . . ?
F3_16 C2_16 F1_16 107.1(3) . . ?
F2_16 C2_16 F1_16 106.6(3) . . ?
F3_16 C2_16 C1_16 111.9(3) . . ?
F2_16 C2_16 C1_16 111.7(3) . . ?
F1_16 C2_16 C1_16 110.2(3) . . ?
F5_16 C3_16 F6_16 108.1(3) . . ?
F5_16 C3_16 F4_16 107.2(3) . . ?
F6_16 C3_16 F4_16 107.7(4) . . ?
F5_16 C3_16 C1_16 111.1(2) . . ?
F6_16 C3_16 C1_16 113.6(3) . . ?
F4_16 C3_16 C1_16 108.8(3) . . ?
F8_16 C4_16 F9_16 107.8(4) . . ?
F8_16 C4_16 F7_16 107.7(3) . . ?
F9_16 C4_16 F7_16 107.3(4) . . ?
F8_16 C4_16 C1_16 113.4(3) . . ?
F9_16 C4_16 C1_16 110.7(4) . . ?
F7_16 C4_16 C1_16 109.6(2) . . ?
C1_15 O1_15 Al4 145.66(13) . . ?
O1_15 C1_15 C3_15 110.26(15) . . ?
O1_15 C1_15 C4_15 107.84(16) . . ?
C3_15 C1_15 C4_15 109.97(16) . . ?
O1_15 C1_15 C2_15 110.13(16) . . ?
C3_15 C1_15 C2_15 109.57(16) . . ?
C4_15 C1_15 C2_15 109.05(16) . . ?
F3_15 C2_15 F1_15 107.40(18) . . ?
F3_15 C2_15 F2_15 107.60(18) . . ?
F1_15 C2_15 F2_15 108.01(17) . . ?
F3_15 C2_15 C1_15 110.54(16) . . ?
F1_15 C2_15 C1_15 110.91(17) . . ?
F2_15 C2_15 C1_15 112.19(17) . . ?
F4_15 C3_15 F5_15 107.34(17) . . ?
F4_15 C3_15 F6_15 108.08(17) . . ?
F5_15 C3_15 F6_15 107.37(17) . . ?
F4_15 C3_15 C1_15 110.35(17) . . ?
F5_15 C3_15 C1_15 110.96(17) . . ?
F6_15 C3_15 C1_15 112.54(17) . . ?
F9_15 C4_15 F7_15 107.50(18) . . ?
F9_15 C4_15 F8_15 108.40(17) . . ?
F7_15 C4_15 F8_15 106.72(17) . . ?
F9_15 C4_15 C1_15 111.54(17) . . ?
F7_15 C4_15 C1_15 110.81(17) . . ?
F8_15 C4_15 C1_15 111.65(17) . . ?
C1_14 O1_14 Al1 160.7(2) . . ?
O1_14 C1_14 C2_14 110.2(2) . . ?
O1_14 C1_14 C3_14 108.6(2) . . ?
C2_14 C1_14 C3_14 110.0(2) . . ?
O1_14 C1_14 C4_14 110.1(2) . . ?
C2_14 C1_14 C4_14 109.3(2) . . ?
C3_14 C1_14 C4_14 108.5(2) . . ?
F1_14 C2_14 F3_14 107.2(3) . . ?
F1_14 C2_14 F2_14 108.8(3) . . ?
F3_14 C2_14 F2_14 107.3(3) . . ?
F1_14 C2_14 C1_14 110.4(3) . . ?
F3_14 C2_14 C1_14 110.1(3) . . ?
F2_14 C2_14 C1_14 112.9(3) . . ?
F4_14 C3_14 F6_14 108.1(2) . . ?
F4_14 C3_14 F5_14 107.4(2) . . ?
F6_14 C3_14 F5_14 107.6(2) . . ?
F4_14 C3_14 C1_14 110.5(2) . . ?
F6_14 C3_14 C1_14 112.5(2) . . ?
F5_14 C3_14 C1_14 110.5(2) . . ?
F7_14 C4_14 F9_14 107.4(3) . . ?
F7_14 C4_14 F8_14 108.1(2) . . ?
F9_14 C4_14 F8_14 107.2(3) . . ?
F7_14 C4_14 C1_14 111.6(3) . . ?
F9_14 C4_14 C1_14 110.2(2) . . ?
F8_14 C4_14 C1_14 112.0(2) . . ?
C1_13 O1_13 Al1 142.67(13) . . ?
O1_13 C1_13 C3_13 108.24(16) . . ?
O1_13 C1_13 C2_13 109.61(16) . . ?
C3_13 C1_13 C2_13 109.89(16) . . ?
O1_13 C1_13 C4_13 111.23(15) . . ?
C3_13 C1_13 C4_13 109.06(16) . . ?
C2_13 C1_13 C4_13 108.80(16) . . ?
F3_13 C2_13 F2_13 107.28(18) . . ?
F3_13 C2_13 F1_13 108.41(19) . . ?
F2_13 C2_13 F1_13 107.91(17) . . ?
F3_13 C2_13 C1_13 110.03(17) . . ?
F2_13 C2_13 C1_13 112.75(18) . . ?
F1_13 C2_13 C1_13 110.31(17) . . ?
F6_13 C3_13 F4_13 107.67(18) . . ?
F6_13 C3_13 F5_13 108.94(17) . . ?
F4_13 C3_13 F5_13 106.83(18) . . ?
F6_13 C3_13 C1_13 112.24(17) . . ?
F4_13 C3_13 C1_13 110.80(17) . . ?
F5_13 C3_13 C1_13 110.18(18) . . ?
F8_13 C4_13 F9_13 107.78(17) . . ?
F8_13 C4_13 F7_13 108.39(16) . . ?
F9_13 C4_13 F7_13 107.43(17) . . ?
F8_13 C4_13 C1_13 112.77(16) . . ?
F9_13 C4_13 C1_13 109.60(16) . . ?
F7_13 C4_13 C1_13 110.69(17) . . ?
C1_12 O1_12 Al1 155.9(3) . . ?
O1_12 C1_12 C4_12 110.7(3) . . ?
O1_12 C1_12 C2_12 108.1(3) . . ?
C4_12 C1_12 C2_12 110.2(3) . . ?
O1_12 C1_12 C3_12 109.2(3) . . ?
C4_12 C1_12 C3_12 109.4(2) . . ?
C2_12 C1_12 C3_12 109.3(3) . . ?
F3_12 C2_12 F2_12 108.4(3) . . ?
F3_12 C2_12 F1_12 106.8(3) . . ?
F2_12 C2_12 F1_12 108.6(3) . . ?
F3_12 C2_12 C1_12 110.6(3) . . ?
F2_12 C2_12 C1_12 112.4(3) . . ?
F1_12 C2_12 C1_12 109.8(3) . . ?
F4_12 C3_12 F6_12 107.7(2) . . ?
F4_12 C3_12 F5_12 107.7(3) . . ?
F6_12 C3_12 F5_12 107.6(3) . . ?
F4_12 C3_12 C1_12 110.6(2) . . ?
F6_12 C3_12 C1_12 112.2(2) . . ?
F5_12 C3_12 C1_12 110.9(3) . . ?
F9_12 C4_12 F8_12 109.0(3) . . ?
F9_12 C4_12 F7_12 106.5(3) . . ?
F8_12 C4_12 F7_12 107.7(2) . . ?
F9_12 C4_12 C1_12 110.3(3) . . ?
F8_12 C4_12 C1_12 113.0(3) . . ?
F7_12 C4_12 C1_12 110.1(2) . . ?
C1_11 O1_11 Al3 156.72(14) . . ?
O1_11 C1_11 C3_11 110.57(16) . . ?
O1_11 C1_11 C2_11 108.38(17) . . ?
C3_11 C1_11 C2_11 109.63(16) . . ?
O1_11 C1_11 C4_11 110.02(17) . . ?
C3_11 C1_11 C4_11 109.51(17) . . ?
C2_11 C1_11 C4_11 108.69(17) . . ?
F3_11 C2_11 F1_11 107.21(18) . . ?
F3_11 C2_11 F2_11 107.19(18) . . ?
F1_11 C2_11 F2_11 107.91(19) . . ?
F3_11 C2_11 C1_11 110.96(18) . . ?
F1_11 C2_11 C1_11 111.36(17) . . ?
F2_11 C2_11 C1_11 111.99(18) . . ?
F4_11 C3_11 F6_11 108.06(17) . . ?
F4_11 C3_11 F5_11 107.19(17) . . ?
F6_11 C3_11 F5_11 107.91(17) . . ?
F4_11 C3_11 C1_11 109.76(16) . . ?
F6_11 C3_11 C1_11 113.20(17) . . ?
F5_11 C3_11 C1_11 110.51(16) . . ?
F8_11 C4_11 F9_11 108.01(19) . . ?
F8_11 C4_11 F7_11 108.34(19) . . ?
F9_11 C4_11 F7_11 107.21(19) . . ?
F8_11 C4_11 C1_11 112.14(18) . . ?
F9_11 C4_11 C1_11 110.41(18) . . ?
F7_11 C4_11 C1_11 110.56(18) . . ?
C1_10 O1_10 Al3 146.47(13) . . ?
O1_10 C1_10 C2_10 109.40(17) . . ?
O1_10 C1_10 C3_10 111.91(16) . . ?
C2_10 C1_10 C3_10 109.90(19) . . ?
O1_10 C1_10 C4_10 107.50(17) . . ?
C2_10 C1_10 C4_10 109.58(18) . . ?
C3_10 C1_10 C4_10 108.49(17) . . ?
F3_10 C2_10 F2_10 107.9(2) . . ?
F3_10 C2_10 F1_10 107.6(2) . . ?
F2_10 C2_10 F1_10 108.2(2) . . ?
F3_10 C2_10 C1_10 110.3(2) . . ?
F2_10 C2_10 C1_10 111.7(2) . . ?
F1_10 C2_10 C1_10 111.0(2) . . ?
F4_10 C3_10 F6_10 107.9(2) . . ?
F4_10 C3_10 F5_10 107.03(19) . . ?
F6_10 C3_10 F5_10 107.65(18) . . ?
F4_10 C3_10 C1_10 110.22(17) . . ?
F6_10 C3_10 C1_10 113.09(18) . . ?
F5_10 C3_10 C1_10 110.67(19) . . ?
F7_10 C4_10 F9_10 107.7(2) . . ?
F7_10 C4_10 F8_10 107.78(18) . . ?
F9_10 C4_10 F8_10 107.16(18) . . ?
F7_10 C4_10 C1_10 110.57(18) . . ?
F9_10 C4_10 C1_10 110.70(17) . . ?
F8_10 C4_10 C1_10 112.75(19) . . ?
C1_9 O1_9 Al3 149.9(4) . . ?
O1_9 C1_9 C4_9 111.5(3) . . ?
O1_9 C1_9 C2_9 106.7(3) . . ?
C4_9 C1_9 C2_9 109.6(3) . . ?
O1_9 C1_9 C3_9 109.8(4) . . ?
C4_9 C1_9 C3_9 109.5(3) . . ?
C2_9 C1_9 C3_9 109.7(3) . . ?
F1_9 C2_9 F3_9 107.3(3) . . ?
F1_9 C2_9 F2_9 107.6(3) . . ?
F3_9 C2_9 F2_9 107.2(3) . . ?
F1_9 C2_9 C1_9 111.3(3) . . ?
F3_9 C2_9 C1_9 110.9(3) . . ?
F2_9 C2_9 C1_9 112.3(3) . . ?
F4_9 C3_9 F6_9 108.0(3) . . ?
F4_9 C3_9 F5_9 106.7(3) . . ?
F6_9 C3_9 F5_9 107.7(3) . . ?
F4_9 C3_9 C1_9 111.2(3) . . ?
F6_9 C3_9 C1_9 112.3(3) . . ?
F5_9 C3_9 C1_9 110.6(3) . . ?
F9_9 C4_9 F8_9 107.8(3) . . ?
F9_9 C4_9 F7_9 107.1(3) . . ?
F8_9 C4_9 F7_9 107.9(3) . . ?
F9_9 C4_9 C1_9 110.7(3) . . ?
F8_9 C4_9 C1_9 112.6(3) . . ?
F7_9 C4_9 C1_9 110.5(3) . . ?
C1_8 O1_8 Al2 153.7(13) . . ?
O1_8 C1_8 C4_8 114.0(10) . . ?
O1_8 C1_8 C2_8 104.9(9) . . ?
C4_8 C1_8 C2_8 110.0(6) . . ?
O1_8 C1_8 C3_8 109.1(10) . . ?
C4_8 C1_8 C3_8 108.8(6) . . ?
C2_8 C1_8 C3_8 109.9(6) . . ?
F1_8 C2_8 F3_8 107.7(6) . . ?
F1_8 C2_8 F2_8 107.9(7) . . ?
F3_8 C2_8 F2_8 107.5(9) . . ?
F1_8 C2_8 C1_8 110.6(5) . . ?
F3_8 C2_8 C1_8 109.8(6) . . ?
F2_8 C2_8 C1_8 113.1(7) . . ?
F5_8 C3_8 F6_8 106.3(5) . . ?
F5_8 C3_8 F4_8 111.4(7) . . ?
F6_8 C3_8 F4_8 108.6(9) . . ?
F5_8 C3_8 C1_8 110.7(5) . . ?
F6_8 C3_8 C1_8 112.1(6) . . ?
F4_8 C3_8 C1_8 107.7(8) . . ?
F8_8 C4_8 F7_8 104.1(7) . . ?
F8_8 C4_8 F9_8 104.5(7) . . ?
F7_8 C4_8 F9_8 108.9(6) . . ?
F8_8 C4_8 C1_8 113.8(7) . . ?
F7_8 C4_8 C1_8 112.1(7) . . ?
F9_8 C4_8 C1_8 112.8(6) . . ?
C1_7 O1_7 Al2 149.29(12) . . ?
O1_7 C1_7 C2_7 110.23(15) . . ?
O1_7 C1_7 C3_7 108.02(15) . . ?
C2_7 C1_7 C3_7 109.66(15) . . ?
O1_7 C1_7 C4_7 110.44(15) . . ?
C2_7 C1_7 C4_7 109.43(15) . . ?
C3_7 C1_7 C4_7 109.04(15) . . ?
F3_7 C2_7 F1_7 107.40(16) . . ?
F3_7 C2_7 F2_7 107.39(17) . . ?
F1_7 C2_7 F2_7 107.34(16) . . ?
F3_7 C2_7 C1_7 110.66(16) . . ?
F1_7 C2_7 C1_7 111.28(16) . . ?
F2_7 C2_7 C1_7 112.53(16) . . ?
F4_7 C3_7 F6_7 108.26(15) . . ?
F4_7 C3_7 F5_7 107.20(16) . . ?
F6_7 C3_7 F5_7 107.34(15) . . ?
F4_7 C3_7 C1_7 111.07(15) . . ?
F6_7 C3_7 C1_7 112.36(15) . . ?
F5_7 C3_7 C1_7 110.40(15) . . ?
F9_7 C4_7 F7_7 107.15(16) . . ?
F9_7 C4_7 F8_7 108.16(16) . . ?
F7_7 C4_7 F8_7 108.18(15) . . ?
F9_7 C4_7 C1_7 110.57(15) . . ?
F7_7 C4_7 C1_7 110.55(16) . . ?
F8_7 C4_7 C1_7 112.05(15) . . ?
C1_6 O1_6 Al2 148.74(13) . . ?
O1_6 C1_6 C4_6 110.88(16) . . ?
O1_6 C1_6 C3_6 110.71(17) . . ?
C4_6 C1_6 C3_6 108.61(16) . . ?
O1_6 C1_6 C2_6 107.15(15) . . ?
C4_6 C1_6 C2_6 109.85(17) . . ?
C3_6 C1_6 C2_6 109.63(16) . . ?
F3_6 C2_6 F2_6 107.80(16) . . ?
F3_6 C2_6 F1_6 107.69(17) . . ?
F2_6 C2_6 F1_6 107.82(17) . . ?
F3_6 C2_6 C1_6 111.19(17) . . ?
F2_6 C2_6 C1_6 111.96(16) . . ?
F1_6 C2_6 C1_6 110.21(16) . . ?
F5_6 C3_6 F6_6 107.47(16) . . ?
F5_6 C3_6 F4_6 107.42(17) . . ?
F6_6 C3_6 F4_6 107.83(17) . . ?
F5_6 C3_6 C1_6 111.51(17) . . ?
F6_6 C3_6 C1_6 112.59(17) . . ?
F4_6 C3_6 C1_6 109.82(16) . . ?
F9_6 C4_6 F7_6 107.62(17) . . ?
F9_6 C4_6 F8_6 107.25(18) . . ?
F7_6 C4_6 F8_6 107.53(16) . . ?
F9_6 C4_6 C1_6 110.46(17) . . ?
F7_6 C4_6 C1_6 111.43(17) . . ?
F8_6 C4_6 C1_6 112.33(16) . . ?
C2 C1 C6 120.11(19) . . ?
C2 C1 C7 119.7(2) . . ?
C6 C1 C7 120.1(2) . . ?
C2 C1 Sr1 76.59(13) . . ?
C6 C1 Sr1 75.56(13) . . ?
C7 C1 Sr1 121.68(15) . . ?
C1 C2 C3 120.07(19) . . ?
C1 C2 C8 119.8(2) . . ?
C3 C2 C8 120.1(2) . . ?
C1 C2 Sr1 76.54(13) . . ?
C3 C2 Sr1 76.72(12) . . ?
C8 C2 Sr1 119.74(14) . . ?
C2 C3 C4 120.53(19) . . ?
C2 C3 C9 118.52(19) . . ?
C4 C3 C9 120.80(19) . . ?
C2 C3 Sr1 76.42(12) . . ?
C4 C3 Sr1 76.35(12) . . ?
C9 C3 Sr1 122.11(14) . . ?
C5 C4 C3 119.27(19) . . ?
C5 C4 C10 119.07(19) . . ?
C3 C4 C10 121.6(2) . . ?
C5 C4 Sr1 75.46(13) . . ?
C3 C4 Sr1 76.54(12) . . ?
C10 C4 Sr1 121.03(15) . . ?
C4 C5 C6 120.23(19) . . ?
C4 C5 C11 119.1(2) . . ?
C6 C5 C11 120.6(2) . . ?
C4 C5 Sr1 77.43(13) . . ?
C6 C5 Sr1 76.39(13) . . ?
C11 C5 Sr1 118.90(17) . . ?
C1 C6 C5 119.77(19) . . ?
C1 C6 C12 119.5(2) . . ?
C5 C6 C12 120.5(2) . . ?
C1 C6 Sr1 77.28(13) . . ?
C5 C6 Sr1 76.31(13) . . ?
C12 C6 Sr1 120.80(16) . . ?
C6_4 C1_4 C2_4 121.62(19) . . ?
C6_4 C1_4 F1_4 121.78(19) . . ?
C2_4 C1_4 F1_4 116.59(17) . . ?
C3_4 C2_4 C1_4 122.00(18) . . ?
C3_4 C2_4 F2_4 120.97(18) . . ?
C1_4 C2_4 F2_4 116.96(18) . . ?
C2_4 C3_4 C4_4 117.0(2) . . ?
C5_4 C4_4 C3_4 120.9(2) . . ?
C4_4 C5_4 C6_4 121.0(2) . . ?
C1_4 C6_4 C5_4 117.4(2) . . ?
C1_4 F1_4 Sr1 119.02(11) . . ?
C2_4 F2_4 Sr1 119.77(11) . . ?
C2_3 C1_3 C6_3 122.0(2) . . ?
C2_3 C1_3 F1_3 117.06(18) . . ?
C6_3 C1_3 F1_3 120.91(19) . . ?
C1_3 C2_3 C3_3 121.81(19) . . ?
C1_3 C2_3 F2_3 116.08(19) . . ?
C3_3 C2_3 F2_3 122.1(2) . . ?
C2_3 C3_3 C4_3 117.2(2) . . ?
C5_3 C4_3 C3_3 120.8(2) . . ?
C6_3 C5_3 C4_3 121.2(2) . . ?
C1_3 C6_3 C5_3 117.0(2) . . ?
C1_3 F1_3 Sr1 123.03(12) . . ?
C2_3 F2_3 Sr1 118.78(12) . . ?
C6_2 C1_2 C2_2 121.69(19) . . ?
C6_2 C1_2 F1_2 120.61(18) . . ?
C2_2 C1_2 F1_2 117.70(17) . . ?
C3_2 C2_2 C1_2 121.80(19) . . ?
C3_2 C2_2 F2_2 121.06(18) . . ?
C1_2 C2_2 F2_2 117.14(18) . . ?
C2_2 C3_2 C4_2 117.2(2) . . ?
C5_2 C4_2 C3_2 120.9(2) . . ?
C4_2 C5_2 C6_2 120.9(2) . . ?
C1_2 C6_2 C5_2 117.5(2) . . ?
C1_2 F1_2 Sr1 123.36(11) . . ?
C2_2 F2_2 Sr1 120.29(11) . . ?
C6_1 C1_1 C2_1 121.9(2) . . ?
C6_1 C1_1 F1_1 121.40(18) . . ?
C2_1 C1_1 F1_1 116.68(18) . . ?
C1_1 C2_1 C3_1 121.7(2) . . ?
C1_1 C2_1 F2_1 116.88(19) . . ?
C3_1 C2_1 F2_1 121.42(19) . . ?
C2_1 C3_1 C4_1 117.2(2) . . ?
C5_1 C4_1 C3_1 121.0(2) . . ?
C4_1 C5_1 C6_1 120.9(2) . . ?
C1_1 C6_1 C5_1 117.3(2) . . ?
C1_1 F1_1 Sr1 118.64(11) . . ?
C2_1 F2_1 Sr1 122.46(11) . . ?
F1_2 Sr1 F2_1 116.20(4) . . ?
F1_2 Sr1 F1_3 109.08(4) . . ?
F2_1 Sr1 F1_3 126.80(4) . . ?
F1_2 Sr1 F2_4 109.91(4) . . ?
F2_1 Sr1 F2_4 68.81(4) . . ?
F1_3 Sr1 F2_4 70.70(4) . . ?
F1_2 Sr1 F1_4 167.42(4) . . ?
F2_1 Sr1 F1_4 65.55(4) . . ?
F1_3 Sr1 F1_4 64.32(4) . . ?
F2_4 Sr1 F1_4 58.30(4) . . ?
F1_2 Sr1 F2_2 59.93(4) . . ?
F2_1 Sr1 F2_2 71.41(4) . . ?
F1_3 Sr1 F2_2 112.31(4) . . ?
F2_4 Sr1 F2_2 57.52(4) . . ?
F1_4 Sr1 F2_2 111.43(4) . . ?
F1_2 Sr1 F1_1 63.36(4) . . ?
F2_1 Sr1 F1_1 58.40(4) . . ?
F1_3 Sr1 F1_1 171.97(4) . . ?
F2_4 Sr1 F1_1 108.53(4) . . ?
F1_4 Sr1 F1_1 122.49(4) . . ?
F2_2 Sr1 F1_1 62.18(4) . . ?
F1_2 Sr1 F2_3 60.67(4) . . ?
F2_1 Sr1 F2_3 127.88(5) . . ?
F1_3 Sr1 F2_3 56.73(4) . . ?
F2_4 Sr1 F2_3 65.65(4) . . ?
F1_4 Sr1 F2_3 107.87(4) . . ?
F2_2 Sr1 F2_3 63.55(4) . . ?
F1_1 Sr1 F2_3 115.43(4) . . ?
F1_2 Sr1 C5 121.40(5) . . ?
F2_1 Sr1 C5 83.33(6) . . ?
F1_3 Sr1 C5 96.23(5) . . ?
F2_4 Sr1 C5 128.37(5) . . ?
F1_4 Sr1 C5 70.87(5) . . ?
F2_2 Sr1 C5 149.58(5) . . ?
F1_1 Sr1 C5 90.40(5) . . ?
F2_3 Sr1 C5 146.37(5) . . ?
F1_2 Sr1 C6 119.44(5) . . ?
F2_1 Sr1 C6 106.73(5) . . ?
F1_3 Sr1 C6 71.07(5) . . ?
F2_4 Sr1 C6 124.76(5) . . ?
F1_4 Sr1 C6 69.76(5) . . ?
F2_2 Sr1 C6 176.62(5) . . ?
F1_1 Sr1 C6 114.46(5) . . ?
F2_3 Sr1 C6 119.37(5) . . ?
C5 Sr1 C6 27.30(6) . . ?
F1_2 Sr1 C1 94.11(5) . . ?
F2_1 Sr1 C1 131.31(5) . . ?
F1_3 Sr1 C1 68.02(5) . . ?
F2_4 Sr1 C1 137.14(5) . . ?
F1_4 Sr1 C1 93.02(5) . . ?
F2_2 Sr1 C1 153.31(5) . . ?
F1_1 Sr1 C1 113.96(5) . . ?
F2_3 Sr1 C1 99.70(5) . . ?
C5 Sr1 C1 47.98(6) . . ?
C6 Sr1 C1 27.17(6) . . ?
F1_2 Sr1 C2 71.81(5) . . ?
F2_1 Sr1 C2 129.19(5) . . ?
F1_3 Sr1 C2 89.89(5) . . ?
F2_4 Sr1 C2 160.16(5) . . ?
F1_4 Sr1 C2 117.53(5) . . ?
F2_2 Sr1 C2 131.03(5) . . ?
F1_1 Sr1 C2 90.09(5) . . ?
F2_3 Sr1 C2 100.62(5) . . ?
C5 Sr1 C2 55.89(6) . . ?
C6 Sr1 C2 47.85(6) . . ?
C1 Sr1 C2 26.87(6) . . ?
O1_12 Al1 O1_23 89.8(4) . . ?
O1_12 Al1 O1_13 112.98(17) . . ?
O1_23 Al1 O1_13 130.9(4) . . ?
O1_13 Al1 O1_14 110.06(9) . . ?
O1_12 Al1 F1 108.78(11) . . ?
O1_23 Al1 F1 111.7(4) . . ?
O1_13 Al1 F1 101.48(5) . . ?
O1_14 Al1 F1 104.02(6) . . ?
O1_13 Al1 O1_5 109.4(6) . . ?
O1_14 Al1 O1_5 130.3(5) . . ?
F1 Al1 O1_5 96.5(5) . . ?
O1_8 Al2 O1_6 112.7(6) . . ?
O1_18 Al2 O1_6 119.7(6) . . ?
O1_8 Al2 O1_7 113.8(6) . . ?
O1_18 Al2 O1_7 112.3(6) . . ?
O1_6 Al2 O1_7 113.46(7) . . ?
O1_8 Al2 F2 109.9(6) . . ?
O1_18 Al2 F2 103.1(6) . . ?
O1_6 Al2 F2 101.14(7) . . ?
O1_7 Al2 F2 104.68(6) . . ?
O1_19 Al4 O1_15 111.5(9) . . ?
O1_19 Al4 O1_17 114.4(11) . . ?
O1_15 Al4 O1_17 111.23(7) . . ?
O1_15 Al4 O1_16 112.7(2) . . ?
O1_17 Al4 O1_16 118.5(3) . . ?
O1_19 Al4 F3 109.5(10) . . ?
O1_15 Al4 F3 105.50(5) . . ?
O1_17 Al4 F3 104.09(6) . . ?
O1_16 Al4 F3 103.2(3) . . ?
O1_11 Al3 O1_22 114.7(10) . . ?
O1_11 Al3 O1_9 111.0(2) . . ?
O1_11 Al3 O1_10 118.35(8) . . ?
O1_22 Al3 O1_10 112.4(10) . . ?
O1_9 Al3 O1_10 110.4(2) . . ?
O1_11 Al3 F2 106.60(7) . . ?
O1_22 Al3 F2 101.4(11) . . ?
O1_9 Al3 F2 109.0(2) . . ?
O1_10 Al3 F2 100.50(6) . . ?
Al4 F3 Al4 180.00(3) . 2_657 ?
Al3 F2 Al2 178.78(8) . . ?
Al1 F1 Al1 180.0 . 2_656 ?
C1_22 O1_22 Al3 151(2) . . ?
O1_22 C1_22 C2_22 111.4(15) . . ?
O1_22 C1_22 C3_22 110.0(13) . . ?
C2_22 C1_22 C3_22 109.8(10) . . ?
O1_22 C1_22 C4_22 106.9(15) . . ?
C2_22 C1_22 C4_22 108.7(10) . . ?
C3_22 C1_22 C4_22 110.0(10) . . ?
F3_22 C2_22 F2_22 105.6(11) . . ?
F3_22 C2_22 F1_22 105.8(11) . . ?
F2_22 C2_22 F1_22 108.2(11) . . ?
F3_22 C2_22 C1_22 111.0(11) . . ?
F2_22 C2_22 C1_22 113.7(11) . . ?
F1_22 C2_22 C1_22 112.0(10) . . ?
F4_22 C3_22 F5_22 108.3(13) . . ?
F4_22 C3_22 F6_22 107.6(12) . . ?
F5_22 C3_22 F6_22 108.8(13) . . ?
F4_22 C3_22 C1_22 110.5(11) . . ?
F5_22 C3_22 C1_22 109.4(12) . . ?
F6_22 C3_22 C1_22 112.1(12) . . ?
F7_22 C4_22 F8_22 111.9(13) . . ?
F7_22 C4_22 F9_22 107.4(12) . . ?
F8_22 C4_22 F9_22 112.0(14) . . ?
F7_22 C4_22 C1_22 109.3(11) . . ?
F8_22 C4_22 C1_22 108.8(13) . . ?
F9_22 C4_22 C1_22 107.3(11) . . ?
C1_23 O1_23 Al1 148.9(10) . . ?
O1_23 C1_23 C4_23 110.0(11) . . ?
O1_23 C1_23 C3_23 107.0(11) . . ?
C4_23 C1_23 C3_23 109.7(11) . . ?
O1_23 C1_23 C2_23 110.8(10) . . ?
C4_23 C1_23 C2_23 108.9(10) . . ?
C3_23 C1_23 C2_23 110.4(11) . . ?
F2_23 C2_23 F1_23 109.5(13) . . ?
F2_23 C2_23 F3_23 110.2(13) . . ?
F1_23 C2_23 F3_23 104.3(13) . . ?
F2_23 C2_23 C1_23 111.2(11) . . ?
F1_23 C2_23 C1_23 110.1(12) . . ?
F3_23 C2_23 C1_23 111.3(11) . . ?
F6_23 C3_23 F5_23 106.9(17) . . ?
F6_23 C3_23 F4_23 109.2(16) . . ?
F5_23 C3_23 F4_23 108.0(17) . . ?
F6_23 C3_23 C1_23 112.5(15) . . ?
F5_23 C3_23 C1_23 110.0(14) . . ?
F4_23 C3_23 C1_23 110.1(16) . . ?
F7_23 C4_23 F8_23 106.2(12) . . ?
F7_23 C4_23 F9_23 108.7(14) . . ?
F8_23 C4_23 F9_23 108.0(13) . . ?
F7_23 C4_23 C1_23 111.4(11) . . ?
F8_23 C4_23 C1_23 113.2(11) . . ?
F9_23 C4_23 C1_23 109.3(11) . . ?
C1_5 O1_5 Al1 154.4(13) . . ?
O1_5 C1_5 C2_5 112.1(12) . . ?
O1_5 C1_5 C4_5 109.6(11) . . ?
C2_5 C1_5 C4_5 108.0(10) . . ?
O1_5 C1_5 C3_5 112.6(11) . . ?
C2_5 C1_5 C3_5 107.4(10) . . ?
C4_5 C1_5 C3_5 106.9(11) . . ?
F2_5 C2_5 F1_5 103.8(14) . . ?
F2_5 C2_5 F3_5 108.3(12) . . ?
F1_5 C2_5 F3_5 110.1(15) . . ?
F2_5 C2_5 C1_5 114.9(11) . . ?
F1_5 C2_5 C1_5 110.9(15) . . ?
F3_5 C2_5 C1_5 108.8(11) . . ?
F5_5 C3_5 F4_5 107.2(16) . . ?
F5_5 C3_5 F6_5 108.4(12) . . ?
F4_5 C3_5 F6_5 106.7(13) . . ?
F5_5 C3_5 C1_5 110.2(10) . . ?
F4_5 C3_5 C1_5 109.3(15) . . ?
F6_5 C3_5 C1_5 114.8(10) . . ?
F7_5 C4_5 F9_5 108.1(15) . . ?
F7_5 C4_5 F8_5 108.4(12) . . ?
F9_5 C4_5 F8_5 106.1(15) . . ?
F7_5 C4_5 C1_5 110.4(13) . . ?
F9_5 C4_5 C1_5 109.0(15) . . ?
F8_5 C4_5 C1_5 114.5(12) . . ?

_shelx_res_file                  
;
TITL P-1_a.res in P-1
    P-1_a_sq.res
    created by SHELXL-2018/3 at 15:35:20 on 02-Dec-2019
REM Old TITL P-1 in P-1
REM SHELXT solution in P-1: R1 0.190, Rweak 0.012, Alpha 0.086
REM <I/s>   0.000 for    0 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C91 O14 F111 Al4 Sr
CELL  0.71073  13.8661  20.2883  23.0336   80.031   85.985   79.942
ZERR   2.000   0.0005   0.0008   0.0009    0.001    0.001    0.001
LATT  1
SFAC  C  O  F  AL  SR  H
UNIT 168 24 236 8 2 68
SADI 0.02 AL1 O1_13 AL1 O1_12 AL1 O1_14 AL1 O1_23 AL1 O1_5
SADI 0.02 AL3 O1_10 AL3 O1_9 AL3 O1_11 AL3 O1_22
SADI 0.02 AL2 O1_8 AL2 O1_7 AL2 O1_6 AL2 O1_18
SADI 0.02 AL4 O1_17 AL4 O1_16 AL4 O1_15 AL4 O1_19
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
TEMP -173.140
L.S. 10
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
SADI_FBEN 0.02 C1 F1 C2 F2
SADI_FBEN 0.02 C1 C6 C5 C6 C1 C2 C4 C5 C3 C4 C2 C3
SADI_FBEN 0.04 C1 F2 C3 F2 C2 F1 C6 F1
SADI_FBEN 0.04 C4 C6 C3 C5 C2 C4 C1 C3 C2 C6 C1 C5
FLAT_FBEN C1 > F2
SIMU_FBEN C1 > F2
RIGU_FBEN C1 > F2
SAME_FBEN C1 > F2
SIMU 0.02 0.01 1
ACTA
BOND
REM SIMU 0.01 0.01 C1_20 > F2_20 C1_21 > F2_21 C1_24 > F2_24
REM DELU 0.001 0.001 C1_20 > F2_20 C1_21 > F2_21 C1_24 > F2_24
FMAP 2
PLAN 60
SUMP 1 0.00001 1 4 1 7 1 8
RTAB D2CG SR1 C1 C2 C3 C4 C5 C6
ABIN
WGHT    0.036000    5.346600
FVAR       0.17849   0.48412   0.80499   0.16518   0.81823   0.87092
RESI CCF3 19
PART 2  -31
O1    2    0.301472    0.057417    0.982725   -31.00000    0.00607    0.03505 =
         0.02940    0.01115   -0.00208   -0.00740
C1    1    0.227421    0.027596    1.010772   -31.00000    0.01900    0.03310 =
         0.02251    0.00431    0.00106   -0.01409
C2    1    0.133513    0.067100    0.980380   -31.00000    0.01558    0.06712 =
         0.03579   -0.01375   -0.00570   -0.01044
F1    3    0.126760    0.050085    0.927989   -31.00000    0.05133    0.09147 =
         0.03344   -0.00962   -0.01673   -0.01558
F2    3    0.055223    0.051123    1.015172   -31.00000    0.01296    0.10239 =
         0.06281   -0.03613    0.00389   -0.01881
F3    3    0.128249    0.133600    0.974788   -31.00000    0.02780    0.05905 =
         0.04152    0.00980   -0.01170    0.00815
C3    1    0.220448    0.034949    1.076978   -31.00000    0.02494    0.04130 =
         0.02968   -0.00168    0.00456   -0.00255
F4    3    0.307682    0.024027    1.100045   -31.00000    0.03001    0.05633 =
         0.03057    0.00449   -0.00876   -0.00384
F5    3    0.171713    0.095013    1.084846   -31.00000    0.06831    0.04821 =
         0.03736   -0.01480    0.01123    0.00763
F6    3    0.166047   -0.007949    1.108309   -31.00000    0.03216    0.06704 =
         0.03569    0.01037    0.00764   -0.01074
C4    1    0.246349   -0.048783    1.005006   -31.00000    0.06689    0.04751 =
         0.05103   -0.01413    0.01509   -0.02446
F7    3    0.311166   -0.082203    1.044435   -31.00000    0.09445    0.02650 =
         0.05717   -0.00236    0.00998    0.01051
F8    3    0.168588   -0.078087    1.015289   -31.00000    0.09037    0.04832 =
         0.07632   -0.00414    0.01071   -0.05121
F9    3    0.289706   -0.057770    0.952544   -31.00000    0.08104    0.03541 =
         0.04088   -0.01380    0.00392   -0.00672
PART 0
RESI 0
REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_16 C1_16 Q49 PART 2 OCC -31
REM !RESI CCF3
RESI CCF3 18
PART 2  -21
O1    2    0.102538    0.691476    0.201118   -21.00000    0.02706    0.04487 =
         0.01930    0.00327   -0.00287   -0.01487
C1    1    0.132588    0.716479    0.145544   -21.00000    0.02910    0.04100 =
         0.02289    0.01032   -0.00332   -0.01312
C2    1    0.102192    0.669425    0.106161   -21.00000    0.04861    0.04343 =
         0.03253    0.00089    0.00205   -0.01804
F1    3    0.006506    0.685682    0.096578   -21.00000    0.05019    0.06431 =
         0.04753   -0.00464   -0.01939   -0.02149
F2    3    0.147534    0.676501    0.052465   -21.00000    0.06960    0.07054 =
         0.03355   -0.01755    0.00669   -0.02112
F3    3    0.121951    0.606892    0.135873   -21.00000    0.06308    0.04039 =
         0.08058    0.01498    0.00467   -0.00659
C3    1    0.246577    0.709472    0.142764   -21.00000    0.04513    0.07827 =
         0.03308   -0.00148    0.01154   -0.03395
F4    3    0.270977    0.739097    0.187634   -21.00000    0.04147    0.16011 =
         0.04665   -0.00750   -0.00481   -0.05330
F5    3    0.286759    0.644710    0.148602   -21.00000    0.03422    0.08161 =
         0.06024    0.00570   -0.00025   -0.00058
F6    3    0.278601    0.743711    0.093131   -21.00000    0.05389    0.07725 =
         0.04439    0.00006    0.02334   -0.03461
C4    1    0.083577    0.790522    0.124016   -21.00000    0.06242    0.04506 =
         0.02848   -0.00097    0.00151   -0.01851
F7    3    0.127579    0.833928    0.146718   -21.00000    0.10892    0.05745 =
         0.05238   -0.02086    0.00740   -0.04141
F8    3    0.094072    0.805008    0.065118   -21.00000    0.08173    0.04863 =
         0.02806    0.01957    0.00208   -0.00402
F9    3   -0.011188    0.801470    0.138951   -21.00000    0.05782    0.04753 =
         0.03926    0.00493   -0.00141    0.00612
PART 0
RESI 0
REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_8A C1_8A Q48 PART 2 OCC -21
REM !RESI CCF3
RESI CCF3 17
O1    2    0.432934    0.124858    1.031380    11.00000    0.04291    0.01971 =
         0.02539   -0.00382   -0.00148   -0.01089
C1    1    0.438199    0.187930    1.041711    11.00000    0.02520    0.02014 =
         0.03025   -0.00534   -0.00004   -0.00747
C2    1    0.512251    0.222172    0.997581    11.00000    0.03808    0.03170 =
         0.03916   -0.00364    0.00496   -0.01788
F1    3    0.472421    0.247245    0.945997    11.00000    0.06411    0.03377 =
         0.03591    0.00299    0.00101   -0.02192
F2    3    0.541626    0.273117    1.017553    11.00000    0.06311    0.04721 =
         0.05614   -0.00429   -0.00100   -0.03913
F3    3    0.591072    0.177533    0.988686    11.00000    0.03817    0.05839 =
         0.05641   -0.00098    0.02155   -0.00789
C3    1    0.473076    0.180642    1.105482    11.00000    0.02610    0.02847 =
         0.03439   -0.01017    0.00051   -0.00820
F4    3    0.427102    0.137575    1.142630    11.00000    0.03241    0.03602 =
         0.02708   -0.00640    0.00135   -0.00866
F5    3    0.568575    0.156113    1.108083    11.00000    0.02317    0.05652 =
         0.04768   -0.00807   -0.00644   -0.00938
F6    3    0.457816    0.239490    1.125594    11.00000    0.06060    0.03710 =
         0.04452   -0.02004   -0.00427   -0.01329
C4    1    0.336129    0.233692    1.036188    11.00000    0.03154    0.03214 =
         0.03919   -0.00383   -0.00271   -0.00174
F7    3    0.277526    0.217818    1.083351    11.00000    0.02643    0.05830 =
         0.05091   -0.00330    0.00516    0.00251
F8    3    0.340949    0.299297    1.031649    11.00000    0.06305    0.02457 =
         0.06711   -0.00681   -0.00688    0.00625
F9    3    0.292712    0.224877    0.989051    11.00000    0.03996    0.05062 =
         0.04808    0.00331   -0.01837   -0.00784
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O022 C053 C05O OCC 1 RESI
REM !CCF3
RESI CCF3 16
Part 1 31
O1    2    0.306010    0.047956    0.982894    31.00000    0.01819    0.02766 =
         0.02363   -0.00055   -0.00175   -0.00598
C1    1    0.229055    0.024216    1.013831    31.00000    0.01675    0.02614 =
         0.02366   -0.00273   -0.00279   -0.00674
C2    1    0.186931   -0.020915    0.977652    31.00000    0.04709    0.04432 =
         0.03148   -0.00432   -0.00828   -0.02675
F1    3    0.134969    0.017594    0.933765    31.00000    0.05202    0.07112 =
         0.03348    0.00183   -0.02227   -0.02972
F2    3    0.126072   -0.057823    1.010563    31.00000    0.06131    0.06196 =
         0.05667   -0.00007   -0.00838   -0.04706
F3    3    0.255923   -0.061334    0.953783    31.00000    0.06955    0.03960 =
         0.04418   -0.01804   -0.00367   -0.01705
C3    1    0.262307   -0.018177    1.074104    31.00000    0.02385    0.02687 =
         0.02577   -0.00029   -0.00205   -0.00738
F4    3    0.324636    0.012936    1.096496    31.00000    0.02722    0.03766 =
         0.02573   -0.00133   -0.00999   -0.00668
F5    3    0.309418   -0.079000    1.067546    31.00000    0.05850    0.02575 =
         0.03556   -0.00041   -0.00833    0.00137
F6    3    0.188938   -0.025920    1.113694    31.00000    0.03209    0.04789 =
         0.02676    0.00715    0.00156   -0.01365
C4    1    0.148933    0.084898    1.025397    31.00000    0.01985    0.04119 =
         0.03300    0.00118   -0.00347   -0.00158
F7    3    0.177082    0.114574    1.067722    31.00000    0.04026    0.03784 =
         0.03939   -0.01210   -0.00194    0.00339
F8    3    0.062236    0.067072    1.042568    31.00000    0.01775    0.07463 =
         0.05155   -0.00306    0.00347   -0.00623
F9    3    0.136515    0.131603    0.977116    31.00000    0.03446    0.04355 =
         0.03963    0.00483   -0.00500    0.01249
Part 0
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O02A C050 C062 OCC 1 RESI
REM !CCF3
RESI CCF3 15
O1    2    0.452003    0.109850    0.911584    11.00000    0.02416    0.02456 =
         0.02007    0.00281   -0.00299   -0.00580
C1    1    0.435579    0.118255    0.853142    11.00000    0.02331    0.02123 =
         0.01859    0.00341   -0.00306   -0.00070
C2    1    0.342503    0.172233    0.838090    11.00000    0.02823    0.03012 =
         0.02619    0.00368   -0.00352    0.00151
F1    3    0.360840    0.234591    0.837825    11.00000    0.04641    0.02333 =
         0.04537    0.00354   -0.00587    0.00469
F2    3    0.309291    0.170278    0.785436    11.00000    0.03700    0.04317 =
         0.02956    0.00475   -0.01325    0.00379
F3    3    0.270631    0.162111    0.878144    11.00000    0.02735    0.04545 =
         0.03527    0.00335    0.00106    0.00527
C3    1    0.421851    0.049910    0.835778    11.00000    0.03264    0.02743 =
         0.02269   -0.00122   -0.00414   -0.00145
F4    3    0.485683   -0.000659    0.862619    11.00000    0.04483    0.02159 =
         0.04683    0.00001   -0.01498    0.00101
F5    3    0.332390    0.036150    0.852122    11.00000    0.03675    0.04309 =
         0.03351   -0.00582   -0.00588   -0.01607
F6    3    0.433740    0.049980    0.777764    11.00000    0.05313    0.04095 =
         0.02585   -0.01006   -0.00147   -0.00516
C4    1    0.525926    0.143779    0.818413    11.00000    0.03250    0.02842 =
         0.02375    0.00364   -0.00056   -0.00383
F7    3    0.600395    0.092430    0.816085    11.00000    0.02854    0.03909 =
         0.04006    0.00224    0.00600    0.00149
F8    3    0.505498    0.171144    0.762561    11.00000    0.04349    0.04784 =
         0.02303    0.01053    0.00021   -0.00764
F9    3    0.557170    0.189216    0.843400    11.00000    0.03981    0.03463 =
         0.03429    0.00206    0.00157   -0.01714
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01Q C04E C051 OCC 1 RESI
REM !CCF3
RESI CCF3 14
PART 1 61
O1    2    0.301781    0.038412    0.514436    61.00000    0.01276    0.02671 =
         0.04187   -0.00002   -0.00310   -0.00680
C1    1    0.213744    0.019605    0.511898    61.00000    0.01217    0.01974 =
         0.02500   -0.00378   -0.00136   -0.00525
C2    1    0.222856   -0.037617    0.474697    61.00000    0.03626    0.02505 =
         0.03641   -0.00844    0.00320   -0.00746
F1    3    0.231712   -0.012804    0.417609    61.00000    0.07399    0.03699 =
         0.02836   -0.01319    0.00797   -0.01425
F2    3    0.146831   -0.070800    0.483466    61.00000    0.05467    0.03479 =
         0.04516   -0.00932   -0.00392   -0.02773
F3    3    0.302970   -0.082870    0.488252    61.00000    0.04887    0.02549 =
         0.06523   -0.01086    0.01073    0.00722
C3    1    0.176142   -0.005354    0.575864    61.00000    0.02834    0.02925 =
         0.02872   -0.00354    0.00145   -0.01053
F4    3    0.191844    0.035631    0.611815    61.00000    0.06603    0.04581 =
         0.02726   -0.01210   -0.00005   -0.01883
F5    3    0.223837   -0.067255    0.596314    61.00000    0.04346    0.03220 =
         0.03538    0.00778   -0.00281   -0.00989
F6    3    0.081207   -0.008522    0.579111    61.00000    0.02826    0.06167 =
         0.04641   -0.00491    0.01381   -0.01953
C4    1    0.138536    0.081358    0.483921    61.00000    0.01416    0.02826 =
         0.04195   -0.00777   -0.00357   -0.00401
F7    3    0.108250    0.123918    0.521510    61.00000    0.02956    0.03149 =
         0.05931   -0.01603    0.00915    0.00514
F8    3    0.060025    0.062137    0.465881    61.00000    0.02051    0.04894 =
         0.06805    0.00115   -0.02013   -0.00853
F9    3    0.179609    0.115888    0.436938    61.00000    0.03403    0.02698 =
         0.03860    0.00625   -0.00595   -0.00280
PART 0
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O03C C046 C05D OCC 1 RESI
REM !CCF3
RESI CCF3 13
O1    2    0.434819    0.113439    0.545903    11.00000    0.02841    0.01466 =
         0.02540   -0.00786   -0.00125   -0.00041
C1    1    0.411356    0.172775    0.567296    11.00000    0.02058    0.01670 =
         0.02605   -0.00799   -0.00062   -0.00299
C2    1    0.477177    0.223850    0.535614    11.00000    0.02880    0.02257 =
         0.04335   -0.00566    0.00153   -0.00559
F1    3    0.446093    0.249837    0.481550    11.00000    0.04962    0.02625 =
         0.03657    0.00141    0.00529   -0.00771
F2    3    0.477894    0.275191    0.564534    11.00000    0.05060    0.02807 =
         0.06435   -0.01428   -0.00444   -0.01864
F3    3    0.569202    0.192602    0.530727    11.00000    0.02295    0.03904 =
         0.07305   -0.00446    0.00880   -0.00600
C3    1    0.428797    0.158045    0.634084    11.00000    0.03756    0.02720 =
         0.03051   -0.01051   -0.00545   -0.00209
F4    3    0.391683    0.103401    0.659903    11.00000    0.06454    0.03092 =
         0.02688   -0.00065    0.00229   -0.00917
F5    3    0.525257    0.144725    0.643300    11.00000    0.04370    0.04811 =
         0.04612   -0.01415   -0.02157    0.00412
F6    3    0.387921    0.209469    0.661066    11.00000    0.05426    0.03393 =
         0.03255   -0.01897   -0.00738    0.00385
C4    1    0.301894    0.204678    0.557466    11.00000    0.02552    0.02536 =
         0.03302   -0.01191    0.00067   -0.00143
F7    3    0.242902    0.171622    0.595970    11.00000    0.02738    0.04136 =
         0.04709   -0.01675    0.01160   -0.01144
F8    3    0.282960    0.269969    0.562582    11.00000    0.03682    0.02241 =
         0.04274   -0.01176    0.00032    0.00761
F9    3    0.278515    0.199369    0.503325    11.00000    0.02779    0.04235 =
         0.03381   -0.01409   -0.00980    0.00292
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F01H C03S C05A OCC 1 RESI
REM !CCF3
RESI CCF3 12
Part 2 -41
O1    2    0.413403    0.115442    0.425007   -41.00000    0.02848    0.02797 =
         0.01809    0.00087    0.00159    0.00867
C1    1    0.442600    0.125661    0.367996   -41.00000    0.01741    0.01666 =
         0.02222   -0.00343    0.00127   -0.00267
C2    1    0.352305    0.161311    0.331669   -41.00000    0.02859    0.02439 =
         0.02580   -0.00271   -0.00467   -0.00365
F1    3    0.291656    0.117369    0.330132   -41.00000    0.03184    0.03855 =
         0.04782   -0.00661   -0.01573   -0.01121
F2    3    0.377391    0.186601    0.276496   -41.00000    0.05241    0.04008 =
         0.02218    0.00648   -0.00742   -0.00338
F3    3    0.301956    0.211517    0.356985   -41.00000    0.02744    0.02612 =
         0.03925   -0.00183   -0.00666    0.00605
C3    1    0.522344    0.172666    0.359149   -41.00000    0.02542    0.02730 =
         0.03807   -0.00819    0.00101   -0.00789
F4    3    0.585248    0.154552    0.402063   -41.00000    0.02879    0.04087 =
         0.06186   -0.01279   -0.01906   -0.00491
F5    3    0.481479    0.237355    0.359821   -41.00000    0.04295    0.02082 =
         0.05109   -0.00713   -0.00414   -0.01030
F6    3    0.573410    0.170150    0.307994   -41.00000    0.03973    0.04686 =
         0.05256   -0.00865    0.02237   -0.02067
C4    1    0.485913    0.057334    0.347359   -41.00000    0.02704    0.02293 =
         0.02423   -0.00579    0.00360   -0.00536
F7    3    0.575930    0.034480    0.368138   -41.00000    0.02234    0.02751 =
         0.04172   -0.00544    0.00306    0.00579
F8    3    0.493513    0.062157    0.289023   -41.00000    0.05431    0.03914 =
         0.02502   -0.01450    0.00108    0.00004
F9    3    0.431626    0.010598    0.369097   -41.00000    0.02990    0.01711 =
         0.04902   -0.00652    0.00180   -0.00574
Part 0
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O02Q C04C C057 OCC 1 RESI
REM !CCF3
RESI CCF3 11
O1    2    0.309323    0.512185    0.372761    11.00000    0.02241    0.03939 =
         0.02615    0.00449   -0.00042   -0.00222
C1    1    0.275443    0.490996    0.427970    11.00000    0.02105    0.02231 =
         0.02319    0.00094   -0.00109   -0.00050
C2    1    0.304911    0.536177    0.469536    11.00000    0.02406    0.03401 =
         0.04193   -0.00905   -0.00684   -0.00024
F1    3    0.399795    0.520333    0.480407    11.00000    0.02602    0.05135 =
         0.05553   -0.01471   -0.01639    0.00032
F2    3    0.254220    0.530125    0.521457    11.00000    0.04207    0.06790 =
         0.03799   -0.02550   -0.00213   -0.00411
F3    3    0.288060    0.601130    0.445437    11.00000    0.03663    0.02673 =
         0.07604   -0.01227   -0.01368   -0.00186
C3    1    0.162133    0.496764    0.429986    11.00000    0.02378    0.02822 =
         0.02606   -0.00438    0.00067   -0.00418
F4    3    0.134964    0.474283    0.383839    11.00000    0.02614    0.04567 =
         0.03618   -0.01453   -0.00456   -0.00716
F5    3    0.119448    0.561242    0.426740    11.00000    0.02165    0.03191 =
         0.04781   -0.00924   -0.00470    0.00316
F6    3    0.126933    0.461747    0.478578    11.00000    0.03652    0.04923 =
         0.03238    0.00132    0.00721   -0.01504
C4    1    0.322640    0.416064    0.449344    11.00000    0.03309    0.02621 =
         0.03841    0.00095   -0.00244    0.00228
F7    3    0.279780    0.373866    0.425484    11.00000    0.05074    0.02454 =
         0.07140   -0.01229   -0.00648   -0.00278
F8    3    0.315630    0.399293    0.507493    11.00000    0.05838    0.04201 =
         0.03665    0.01597   -0.00495    0.00341
F9    3    0.416937    0.405924    0.432740    11.00000    0.03109    0.03570 =
         0.05582   -0.00227   -0.00375    0.01171
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O02O C03Z C055 OCC 1 RESI
REM !CCF3
RESI CCF3 10
O1    2    0.268157    0.483034    0.258082    11.00000    0.02146    0.02050 =
         0.04390   -0.01423   -0.00448   -0.00206
C1    1    0.294326    0.426934    0.232427    11.00000    0.02181    0.01842 =
         0.03308   -0.00820   -0.00256   -0.00336
C2    1    0.282406    0.446448    0.165178    11.00000    0.05855    0.03012 =
         0.04264   -0.00785   -0.00310   -0.00975
F1    3    0.187936    0.462442    0.152452    11.00000    0.07153    0.04535 =
         0.05223   -0.00335   -0.03410   -0.00977
F2    3    0.323495    0.396069    0.136694    11.00000    0.11083    0.05541 =
         0.03958   -0.02377    0.00204   -0.00126
F3    3    0.324385    0.500087    0.144172    11.00000    0.08052    0.04652 =
         0.05172    0.00784    0.01109   -0.02081
C3    1    0.401421    0.392205    0.245318    11.00000    0.02491    0.02584 =
         0.05219   -0.01524    0.00404   -0.00118
F4    3    0.420773    0.393896    0.300606    11.00000    0.02757    0.05105 =
         0.06011   -0.01751   -0.01738    0.00722
F5    3    0.464989    0.425061    0.210508    11.00000    0.02795    0.04265 =
         0.08528   -0.02283    0.02060   -0.01186
F6    3    0.419500    0.327898    0.237281    11.00000    0.03499    0.02487 =
         0.07651   -0.01845    0.00352    0.00274
C4    1    0.224218    0.376002    0.258723    11.00000    0.02691    0.02044 =
         0.05159   -0.00584   -0.00498   -0.00492
F7    3    0.247123    0.347930    0.313023    11.00000    0.04336    0.03833 =
         0.05192    0.01218    0.00101   -0.00625
F8    3    0.227146    0.326229    0.227319    11.00000    0.04975    0.02491 =
         0.08292   -0.01615   -0.01069   -0.01471
F9    3    0.131836    0.407620    0.260596    11.00000    0.02047    0.03226 =
         0.08612   -0.00415   -0.00413   -0.00618
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O02C C042 C05S OCC 1 RESI
REM !CCF3
RESI CCF3 9
PART 1 51
O1    2    0.410958    0.561053    0.269873    51.00000    0.01166    0.02361 =
         0.03461   -0.00655    0.00079   -0.00571
C1    1    0.494578    0.585235    0.276541    51.00000    0.01480    0.02071 =
         0.03673   -0.00753    0.00035   -0.00726
C2    1    0.540051    0.604374    0.213722    51.00000    0.02289    0.02430 =
         0.04584   -0.00757    0.00470   -0.00737
F1    3    0.492090    0.662570    0.185998    51.00000    0.03562    0.03031 =
         0.04983    0.00710    0.00435   -0.00891
F2    3    0.634296    0.610978    0.214577    51.00000    0.02051    0.05375 =
         0.06270   -0.00096    0.01035   -0.01853
F3    3    0.535998    0.556996    0.180995    51.00000    0.04438    0.03840 =
         0.04082   -0.01288    0.01524   -0.01392
C3    1    0.567325    0.529134    0.313305    51.00000    0.01647    0.02905 =
         0.04536   -0.00366   -0.00156   -0.00220
F4    3    0.522461    0.498707    0.360603    51.00000    0.02336    0.04183 =
         0.04232    0.00566   -0.00430   -0.00559
F5    3    0.605586    0.481141    0.281637    51.00000    0.03589    0.03149 =
         0.06153   -0.00571    0.00642    0.00875
F6    3    0.641071    0.553474    0.331273    51.00000    0.02229    0.05782 =
         0.06944   -0.00038   -0.01667   -0.01715
C4    1    0.472815    0.648432    0.307107    51.00000    0.03631    0.02668 =
         0.04834   -0.01200    0.00119   -0.01028
F7    3    0.456579    0.630320    0.365385    51.00000    0.06333    0.04948 =
         0.04255   -0.02284    0.00212   -0.01693
F8    3    0.545947    0.684160    0.299418    51.00000    0.05944    0.03218 =
         0.07754   -0.01469   -0.00953   -0.02704
F9    3    0.393070    0.689104    0.286657    51.00000    0.04714    0.03301 =
         0.07113   -0.02285   -0.00366    0.01141
PART 0
RESI 0
RESI CCF3 8
PART 1  21
O1    2    0.097991    0.703258    0.202784    21.00000    0.01555    0.06018 =
         0.01875    0.02037   -0.00027   -0.00649
C1    1    0.132239    0.723009    0.147070    21.00000    0.02456    0.03495 =
         0.01854    0.00209    0.00378   -0.00974
C2    1    0.045148    0.771885    0.116613    21.00000    0.03040    0.03626 =
         0.02242    0.00546   -0.00345   -0.00338
F1    3   -0.019957    0.737570    0.102451    21.00000    0.04352    0.07486 =
         0.03655    0.00587   -0.01762   -0.02400
F2    3    0.072449    0.811267    0.067353    21.00000    0.04272    0.04112 =
         0.03257    0.01214   -0.00432   -0.00354
F3    3    0.000771    0.812410    0.153037    21.00000    0.05980    0.03802 =
         0.05683   -0.00960    0.01336    0.00721
C3    1    0.219623    0.761907    0.149400    21.00000    0.03361    0.07746 =
         0.02655    0.01005    0.00210   -0.03174
F4    3    0.282677    0.723338    0.188851    21.00000    0.02928    0.12358 =
         0.05411    0.02666   -0.01099   -0.03040
F5    3    0.188000    0.821693    0.163894    21.00000    0.09429    0.08346 =
         0.05020   -0.02489    0.01604   -0.06440
F6    3    0.267191    0.772635    0.097356    21.00000    0.04348    0.07371 =
         0.04405    0.00801    0.01447   -0.03202
C4    1    0.166648    0.664432    0.112562    21.00000    0.05637    0.03194 =
         0.07008   -0.00452    0.03219   -0.00205
F7    3    0.254359    0.632398    0.126590    21.00000    0.07800    0.06892 =
         0.10945    0.01767    0.03337    0.04261
F8    3    0.174450    0.683647    0.055625    21.00000    0.09518    0.07030 =
         0.05529   -0.03450    0.04043   -0.02704
F9    3    0.103441    0.618381    0.119739    21.00000    0.10008    0.04288 =
         0.04889   -0.01277    0.01524   -0.02641
PART 0
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O035 C058 C063 PART 1 OCC 21
REM !RESI CCF3
RESI CCF3 7
O1    2    0.011675    0.644304    0.310299    11.00000    0.01166    0.02465 =
         0.02092    0.00003   -0.00057   -0.00476
C1    1   -0.078984    0.628641    0.307379    11.00000    0.01250    0.01933 =
         0.02127   -0.00358   -0.00049   -0.00319
C2    1   -0.074806    0.573678    0.267775    11.00000    0.02158    0.02813 =
         0.02733   -0.01006   -0.00070   -0.00303
F1    3   -0.071084    0.600449    0.210788    11.00000    0.04027    0.04306 =
         0.02406   -0.01180   -0.00114   -0.00976
F2    3   -0.152770    0.541772    0.277171    11.00000    0.03227    0.03310 =
         0.04428   -0.01495   -0.00156   -0.01530
F3    3    0.004631    0.526790    0.277784    11.00000    0.03199    0.03148 =
         0.04575   -0.01856   -0.00300    0.00807
C3    1   -0.114885    0.601181    0.371023    11.00000    0.01729    0.02057 =
         0.02545   -0.00354    0.00140   -0.00491
F4    3   -0.093202    0.637550    0.409270    11.00000    0.02934    0.02933 =
         0.02235   -0.00734    0.00395   -0.00903
F5    3   -0.070770    0.537041    0.387959    11.00000    0.02960    0.02059 =
         0.03089    0.00196    0.00047   -0.00452
F6    3   -0.211155    0.601309    0.375299    11.00000    0.01597    0.03946 =
         0.03581   -0.00303    0.00644   -0.00987
C4    1   -0.152036    0.693067    0.282002    11.00000    0.01496    0.02317 =
         0.02781   -0.00106   -0.00042   -0.00312
F7    3   -0.173889    0.734670    0.321496    11.00000    0.02764    0.02320 =
         0.03765   -0.00771    0.00363    0.00299
F8    3   -0.235247    0.677596    0.266853    11.00000    0.01509    0.03507 =
         0.04634    0.00039   -0.01020   -0.00368
F9    3   -0.112270    0.727310    0.234596    11.00000    0.02425    0.02850 =
         0.02971    0.00588   -0.00176   -0.00256
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON F013 C03R C049 OCC 11 RESI
REM !CCF3

RESI CCF3 6
O1    2    0.150669    0.731956    0.310590    11.00000    0.02422    0.02261 =
         0.05240   -0.01967    0.00375   -0.00625
C1    1    0.129069    0.784206    0.341307    11.00000    0.02081    0.01600 =
         0.03285   -0.00869   -0.00105   -0.00196
C2    1    0.227314    0.808267    0.349204    11.00000    0.02691    0.02189 =
         0.03377   -0.00828   -0.00142   -0.00633
F1    3    0.281636    0.762520    0.387670    11.00000    0.02560    0.03759 =
         0.04511   -0.00090   -0.00889   -0.00511
F2    3    0.212673    0.867236    0.369189    11.00000    0.03660    0.02837 =
         0.04533   -0.01748   -0.00150   -0.01208
F3    3    0.279028    0.815928    0.298748    11.00000    0.02783    0.03235 =
         0.03860   -0.01122    0.00499   -0.01198
C3    1    0.057836    0.843681    0.307179    11.00000    0.02669    0.02127 =
         0.03587   -0.00725   -0.00601   -0.00358
F4    3   -0.013108    0.819557    0.285432    11.00000    0.03228    0.03587 =
         0.04809   -0.00611   -0.01585   -0.00786
F5    3    0.103766    0.877389    0.261891    11.00000    0.04145    0.03170 =
         0.03515    0.00170   -0.00551   -0.00950
F6    3    0.015608    0.888368    0.341193    11.00000    0.03700    0.02100 =
         0.04735   -0.01003   -0.00361    0.00621
C4    1    0.080623    0.761387    0.402610    11.00000    0.02344    0.02096 =
         0.04020   -0.00438   -0.00167   -0.00178
F7    3   -0.013736    0.758867    0.398583    11.00000    0.02232    0.03280 =
         0.04593   -0.00893    0.00432   -0.00744
F8    3    0.086928    0.803142    0.440869    11.00000    0.03704    0.04305 =
         0.03115   -0.00983   -0.00038   -0.00997
F9    3    0.124128    0.699859    0.426113    11.00000    0.03585    0.02760 =
         0.05968    0.01276    0.00236    0.00116
RESI 0
REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O02N C047 C04I OCC 11 RESI
REM !CCF3
REM Restraints for Fragment hexabenz, Hexamethylbenzene, Mellitene, C12H18
REM from: CCDC EXEDOC. Please cite
REM https://doi.org/10.1107/S1600576718004508

C1    1    0.898697    0.379120    0.149003    11.00000    0.02908    0.02841 =
         0.02965   -0.00594   -0.00543   -0.00277
C2    1    0.964015    0.333835    0.119364    11.00000    0.02521    0.03054 =
         0.02564   -0.00281   -0.00564   -0.00424
C3    1    0.930098    0.281842    0.097679    11.00000    0.02455    0.02901 =
         0.02457   -0.00418   -0.00235   -0.00164
C4    1    0.830221    0.274062    0.106006    11.00000    0.02682    0.03313 =
         0.02917   -0.00921   -0.00438   -0.00514
C5    1    0.765080    0.318921    0.136726    11.00000    0.02104    0.04190 =
         0.03254   -0.01040   -0.00479   -0.00369
C6    1    0.799075    0.371568    0.158302    11.00000    0.02401    0.03075 =
         0.03515   -0.01027   -0.00300    0.00114
C7    1    0.934122    0.438108    0.167968    11.00000    0.04191    0.03740 =
         0.05065   -0.01581   -0.00234   -0.00964
AFIX 137
H7A   6    0.957656    0.467070    0.133204    11.00000   -1.50000
H7B   6    0.987695    0.420973    0.195014    11.00000   -1.50000
H7C   6    0.880003    0.464559    0.187991    11.00000   -1.50000
AFIX   0
C8    1    1.069872    0.342904    0.108688    11.00000    0.02889    0.04085 =
         0.04487   -0.00782   -0.00017   -0.01051
AFIX 137
H8A   6    1.110196    0.299510    0.103199    11.00000   -1.50000
H8B   6    1.091983    0.358458    0.142701    11.00000   -1.50000
H8C   6    1.076188    0.376633    0.073230    11.00000   -1.50000
AFIX   0
C9    1    1.000661    0.237743    0.061636    11.00000    0.03415    0.04279 =
         0.03131   -0.01372    0.00186   -0.00300
AFIX 137
H9A   6    0.967585    0.203135    0.050503    11.00000   -1.50000
H9B   6    1.057213    0.215612    0.085077    11.00000   -1.50000
H9C   6    1.022934    0.265892    0.025959    11.00000   -1.50000
AFIX   0
C10   1    0.790652    0.220876    0.080319    11.00000    0.03426    0.04803 =
         0.04230   -0.02087   -0.00600   -0.01117
AFIX 137
H10A  6    0.749337    0.242980    0.047315    11.00000   -1.50000
H10B  6    0.751620    0.195951    0.110776    11.00000   -1.50000
H10C  6    0.845368    0.189245    0.066225    11.00000   -1.50000
AFIX   0
C11   1    0.658007    0.311471    0.144350    11.00000    0.02241    0.06790 =
         0.06116   -0.02788   -0.00425   -0.00494
AFIX 137
H11A  6    0.628227    0.322374    0.105773    11.00000   -1.50000
H11B  6    0.623992    0.342539    0.170178    11.00000   -1.50000
H11C  6    0.652471    0.264674    0.162035    11.00000   -1.50000
AFIX   0
C12   1    0.729024    0.422397    0.187215    11.00000    0.03585    0.04232 =
         0.05546   -0.01906    0.00129    0.00524
AFIX 137
H12A  6    0.716326    0.465292    0.159734    11.00000   -1.50000
H12B  6    0.757620    0.429945    0.222743    11.00000   -1.50000
H12C  6    0.667335    0.405178    0.198066    11.00000   -1.50000
AFIX   0

RESI FBEN 4
C1    1    0.719783    0.284250    0.341489    11.00000    0.02366    0.02597 =
         0.02457   -0.00587    0.00027   -0.00956
C2    1    0.789898    0.240234    0.374387    11.00000    0.02015    0.02065 =
         0.02976   -0.00716    0.00687   -0.00573
C3    1    0.792014    0.236510    0.434060    11.00000    0.02448    0.02566 =
         0.02798    0.00047    0.00128   -0.00792
AFIX  43
H3    6    0.840605    0.205725    0.456562    11.00000   -1.20000
AFIX   0
C4    1    0.719931    0.279755    0.460382    11.00000    0.02782    0.03655 =
         0.02685   -0.00732    0.00520   -0.01204
AFIX  43
H4    6    0.719001    0.278745    0.501804    11.00000   -1.20000
AFIX   0
C5    1    0.649656    0.324160    0.427219    11.00000    0.02433    0.03231 =
         0.03918   -0.01391    0.00687   -0.00717
AFIX  43
H5    6    0.601344    0.353511    0.446120    11.00000   -1.20000
AFIX   0
C6    1    0.648456    0.326607    0.366721    11.00000    0.02114    0.02550 =
         0.03732   -0.00413   -0.00243   -0.00497
AFIX  43
H6    6    0.599714    0.356696    0.343798    11.00000   -1.20000
AFIX   0
F1    3    0.726705    0.284398    0.281326    11.00000    0.03058    0.04013 =
         0.02582   -0.00839   -0.00252   -0.00500
F2    3    0.861414    0.201774    0.344175    11.00000    0.02781    0.02825 =
         0.03284   -0.00835    0.00520    0.00047
RESI 0
REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C4 ON F00K C03T C04S OCC 11
REM !RESI FBEN
RESI FBEN 3
C1    1    0.941342    0.341915    0.341421    11.00000    0.02968    0.02756 =
         0.02420   -0.00221    0.00075   -0.01560
C2    1    1.021631    0.292399    0.350386    11.00000    0.03037    0.02873 =
         0.03107   -0.01462    0.01084   -0.01444
C3    1    1.073614    0.281585    0.400465    11.00000    0.02471    0.02483 =
         0.04364   -0.00477    0.00276   -0.00624
AFIX  43
H3    6    1.129665    0.247167    0.406362    11.00000   -1.20000
AFIX   0
C4    1    1.041011    0.322999    0.442254    11.00000    0.03317    0.02971 =
         0.03003   -0.00302   -0.00225   -0.01209
AFIX  43
H4    6    1.074854    0.316755    0.477767    11.00000   -1.20000
AFIX   0
C5    1    0.959761    0.373306    0.432812    11.00000    0.03529    0.02770 =
         0.03161   -0.01191    0.00396   -0.01167
AFIX  43
H5    6    0.939067    0.401417    0.461836    11.00000   -1.20000
AFIX   0
C6    1    0.908104    0.383434    0.381913    11.00000    0.02813    0.01992 =
         0.03516   -0.00400    0.00119   -0.00823
AFIX  43
H6    6    0.852019    0.417721    0.375384    11.00000   -1.20000
AFIX   0
F1    3    0.892615    0.347340    0.289869    11.00000    0.04207    0.04022 =
         0.02967   -0.00618   -0.00628   -0.01390
F2    3    1.047029    0.253971    0.306141    11.00000    0.03714    0.04819 =
         0.04695   -0.02982    0.01158   -0.00984
RESI 0
REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C4 ON F01E C048 C04A OCC 11
REM !RESI FBEN
RESI FBEN 2
C1    1    1.132796    0.136398    0.225710    11.00000    0.02421    0.02393 =
         0.02362   -0.00487   -0.00316   -0.00381
C2    1    1.085757    0.097955    0.269944    11.00000    0.02335    0.02725 =
         0.02308   -0.00983    0.00106   -0.00623
C3    1    1.126729    0.033504    0.293605    11.00000    0.03271    0.02612 =
         0.03158   -0.00553   -0.00124   -0.00936
AFIX  43
H3    6    1.093777    0.007129    0.324238    11.00000   -1.20000
AFIX   0
C4    1    1.218793    0.008113    0.270933    11.00000    0.03496    0.02432 =
         0.04105   -0.00982   -0.00577   -0.00232
AFIX  43
H4    6    1.249532   -0.036530    0.286291    11.00000   -1.20000
AFIX   0
C5    1    1.265947    0.046827    0.226532    11.00000    0.02733    0.03950 =
         0.03274   -0.01521    0.00110    0.00002
AFIX  43
H5    6    1.328791    0.028540    0.211730    11.00000   -1.20000
AFIX   0
C6    1    1.222821    0.112281    0.203098    11.00000    0.02714    0.03826 =
         0.02475   -0.00666    0.00263   -0.00614
AFIX  43
H6    6    1.254975    0.139178    0.172447    11.00000   -1.20000
AFIX   0
F1    3    1.085232    0.200941    0.204174    11.00000    0.02562    0.02717 =
         0.03023   -0.00005    0.00086   -0.00191
F2    3    0.994585    0.126795    0.289315    11.00000    0.02495    0.03173 =
         0.03085   -0.00662    0.00642   -0.00532
RESI 0

RESI FBEN 1
C1    1    0.895895    0.079365    0.195265    11.00000    0.02413    0.03209 =
         0.02439   -0.00501   -0.00070   -0.01015
C2    1    0.814858    0.090024    0.231786    11.00000    0.02559    0.03498 =
         0.03155   -0.01284    0.00082   -0.00665
C3    1    0.766795    0.038071    0.257441    11.00000    0.02850    0.04981 =
         0.03207   -0.01252    0.00574   -0.01711
AFIX  43
H3    6    0.710621    0.045688    0.283003    11.00000   -1.20000
AFIX   0
C4    1    0.803623   -0.026133    0.244513    11.00000    0.03913    0.04145 =
         0.03046   -0.00240   -0.00736   -0.01824
AFIX  43
H4    6    0.772326   -0.063378    0.261659    11.00000   -1.20000
AFIX   0
C5    1    0.884827   -0.036644    0.207215    11.00000    0.03811    0.03031 =
         0.03062   -0.00796   -0.01064   -0.00256
AFIX  43
H5    6    0.908405   -0.080942    0.198701    11.00000   -1.20000
AFIX   0
C6    1    0.932815    0.016727    0.181829    11.00000    0.02653    0.03612 =
         0.02610   -0.00879   -0.00040   -0.00440
AFIX  43
H6    6    0.989030    0.009819    0.156171    11.00000   -1.20000
AFIX   0
F1    3    0.939933    0.135067    0.173224    11.00000    0.02852    0.03340 =
         0.03408   -0.00705    0.00480   -0.01207
F2    3    0.784549    0.155403    0.242657    11.00000    0.02927    0.03979 =
         0.05502   -0.02374    0.01186   -0.00968
RESI 0
REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C4 ON F00J C05H C05P OCC 11
REM !RESI FBEN
SR1   5    0.902807    0.244708    0.230050    11.00000    0.02346    0.02812 =
         0.02594   -0.00873    0.00142   -0.00433
AL1   4    0.406013    0.071562    0.493218    11.00000    0.01110    0.01334 =
         0.02463   -0.00513   -0.00307   -0.00096
AL2   4    0.110782    0.675253    0.275606    11.00000    0.01224    0.01397 =
         0.01845   -0.00004   -0.00122   -0.00217
AL4   4    0.415763    0.075812    0.980974    11.00000    0.01569    0.01611 =
         0.01927    0.00012   -0.00259   -0.00255
AL3   4    0.304550    0.536430    0.298844    11.00000    0.01161    0.01316 =
         0.02423   -0.00334    0.00005   -0.00190
F3    3    0.500000    0.000000    1.000000    10.50000    0.01828    0.01854 =
         0.02157    0.00244   -0.00253   -0.00031
F2    3    0.208430    0.606250    0.286600    11.00000    0.01444    0.01519 =
         0.02763   -0.00247    0.00066   -0.00005
F1    3    0.500000    0.000000    0.500000    10.50000    0.01361    0.01473 =
         0.02306   -0.00493   -0.00029    0.00142

RESI CCF3 22
PART 2  -51
O1    2    0.401642    0.571254    0.266688   -51.00000    0.01627    0.02378 =
         0.03864    0.01466    0.00172   -0.00722
C1    1    0.489516    0.590626    0.269879   -51.00000    0.01605    0.02043 =
         0.04294   -0.00230   -0.00027    0.00060
C2    1    0.558569    0.536097    0.309176   -51.00000    0.01595    0.03403 =
         0.05350   -0.00106   -0.00614   -0.01915
F1    3    0.534591    0.535180    0.366629   -51.00000    0.03606    0.05003 =
         0.05105    0.00668   -0.00846   -0.01972
F2    3    0.653197    0.542512    0.300480   -51.00000    0.01307    0.06518 =
         0.05739   -0.01191   -0.00817   -0.01018
F3    3    0.553429    0.474205    0.298693   -51.00000    0.03150    0.01975 =
         0.08402    0.00008   -0.01492    0.00255
C3    1    0.537651    0.605338    0.207153   -51.00000    0.01737    0.03516 =
         0.04803    0.00315    0.02102   -0.00953
F4    3    0.472115    0.639811    0.169656   -51.00000    0.03665    0.04306 =
         0.04688    0.00447    0.00615   -0.01226
F5    3    0.573995    0.547217    0.188940   -51.00000    0.06020    0.04537 =
         0.05982   -0.01184    0.02311   -0.00139
F6    3    0.609443    0.641431    0.205825   -51.00000    0.03378    0.05785 =
         0.08387    0.00808    0.00688   -0.02530
C4    1    0.469333    0.656523    0.298155   -51.00000    0.05452    0.03114 =
         0.05158   -0.01076    0.01037   -0.01411
F7    3    0.430398    0.708355    0.258558   -51.00000    0.06746    0.02520 =
         0.07586   -0.00625    0.01505    0.00408
F8    3    0.553036    0.666682    0.317277   -51.00000    0.07539    0.03605 =
         0.08089   -0.02153    0.00047   -0.02904
F9    3    0.402273    0.647609    0.342113   -51.00000    0.06890    0.03896 =
         0.04970   -0.02126    0.01644   -0.00989
PART 0
RESI 0
RESI CCF3 23
PART 2  -61
O1    2    0.298680    0.051754    0.478274   -61.00000    0.01495    0.03722 =
         0.00997    0.00023    0.00004   -0.01729
C1    1    0.216122    0.025563    0.497970   -61.00000    0.01758    0.03105 =
         0.02329   -0.00053    0.00797   -0.01698
C2    1    0.123118    0.077973    0.480847   -61.00000    0.02118    0.03369 =
         0.04195    0.00251    0.00189   -0.00459
F1    3    0.133921    0.138566    0.491119   -61.00000    0.03923    0.03723 =
         0.08565   -0.00882    0.00117   -0.00253
F2    3    0.044293    0.059517    0.510677   -61.00000    0.01969    0.06844 =
         0.06268   -0.02756    0.01800   -0.01752
F3    3    0.110176    0.087202    0.423145   -61.00000    0.05075    0.08589 =
         0.04621    0.00701   -0.01124   -0.00445
C3    1    0.218609   -0.038137    0.469063   -61.00000    0.02640    0.02686 =
         0.04201   -0.01187    0.01252   -0.01161
F4    3    0.279652   -0.089978    0.496832   -61.00000    0.05573    0.03438 =
         0.08210   -0.00219    0.00658    0.00872
F5    3    0.250322   -0.026333    0.413348   -61.00000    0.05164    0.05563 =
         0.04041   -0.02422    0.02314   -0.03126
F6    3    0.131273   -0.055506    0.469079   -61.00000    0.03378    0.04174 =
         0.04821   -0.01859    0.00442   -0.02334
C4    1    0.215350    0.005376    0.565581   -61.00000    0.05635    0.05524 =
         0.02977    0.00499    0.00394   -0.02494
F7    3    0.304599   -0.019907    0.584192   -61.00000    0.06888    0.10923 =
         0.05303    0.02849   -0.02791   -0.02181
F8    3    0.159738   -0.042016    0.585892   -61.00000    0.06163    0.04928 =
         0.03707    0.00953   -0.00040   -0.02378
F9    3    0.180415    0.060755    0.590747   -61.00000    0.08743    0.07459 =
         0.04066   -0.02275    0.01029   -0.03748
PART 0
RESI 0

RESI CCF3 5
PART 1  41
O1    2    0.446825    0.111398    0.421523    41.00000    0.02733    0.01419 =
         0.02543   -0.00746   -0.01155    0.00964
C1    1    0.446037    0.127008    0.360698    41.00000    0.02539    0.02804 =
         0.02041   -0.00221    0.00173   -0.00353
C2    1    0.469883    0.062444    0.330940    41.00000    0.03426    0.03031 =
         0.03161   -0.01400    0.00297   -0.00158
F1    3    0.417530    0.015629    0.356643    41.00000    0.03713    0.03058 =
         0.05988   -0.00692   -0.00567   -0.00740
F2    3    0.448046    0.071969    0.274865    41.00000    0.05672    0.05028 =
         0.03044   -0.02108   -0.00109    0.00948
F3    3    0.565130    0.038049    0.334937    41.00000    0.02515    0.04098 =
         0.06449   -0.01282    0.00648    0.00557
C3    1    0.521029    0.174569    0.334384    41.00000    0.02732    0.03869 =
         0.04863   -0.01230    0.00464   -0.01048
F4    3    0.487550    0.237022    0.345313    41.00000    0.03867    0.02734 =
         0.05874   -0.00101   -0.00486   -0.01322
F5    3    0.605556    0.153858    0.360134    41.00000    0.02275    0.04073 =
         0.07855   -0.00568   -0.00726   -0.01177
F6    3    0.537797    0.179773    0.276191    41.00000    0.05133    0.06190 =
         0.04973   -0.00714    0.01875   -0.03093
C4    1    0.342445    0.165191    0.341705    41.00000    0.02679    0.02565 =
         0.01650    0.00404   -0.00462   -0.00720
F7    3    0.307333    0.209161    0.377117    41.00000    0.03443    0.03053 =
         0.02912   -0.00533   -0.00775    0.00980
F8    3    0.339642    0.197889    0.286191    41.00000    0.04998    0.03500 =
         0.02111    0.00301   -0.00316   -0.00466
F9    3    0.281724    0.120304    0.345658    41.00000    0.02959    0.03670 =
         0.04572    0.00419   -0.01524   -0.01043
PART 0
RESI 0
HKLF 4




REM  P-1_a.res in P-1
REM wR2 = 0.0907, GooF = S = 1.008, Restrained GooF = 0.773 for all data
REM R1 = 0.0376 for 23141 Fo > 4sig(Fo) and 0.0588 for all 30200 data
REM 2616 parameters refined using 44834 restraints

END

WGHT      0.0359      5.3492

REM Highest difference peak  0.645,  deepest hole -0.546,  1-sigma level  0.056
Q1    1   0.9399  0.2102  0.2209  11.00000  0.05    0.65
Q2    1   0.5593  0.1848  0.4932  11.00000  0.05    0.50
Q3    1   0.8414  0.2458  0.2292  11.00000  0.05    0.47
Q4    1   0.8649  0.2826  0.2197  11.00000  0.05    0.47
Q5    1   0.3002  0.6019  0.4048  11.00000  0.05    0.46
Q6    1   0.7803  0.3804  0.1931  11.00000  0.05    0.44
Q7    1   0.1602  0.0055  0.4129  11.00000  0.05    0.43
Q8    1   0.2954  0.4842  0.3603  11.00000  0.05    0.41
Q9    1   0.2245  0.4948  0.4298  11.00000  0.05    0.40
Q10   1  -0.1129  0.6565  0.2939  11.00000  0.05    0.40
Q11   1   0.3995  0.3334  0.1981  11.00000  0.05    0.39
Q12   1   0.2920 -0.0662  0.4388  11.00000  0.05    0.38
Q13   1   0.2595  0.0214  0.5987  11.00000  0.05    0.38
Q14   1   0.5670  0.1431  0.6100  11.00000  0.05    0.38
Q15   1   0.2585  0.5617  0.4937  11.00000  0.05    0.36
Q16   1   0.2408  0.4814  0.1383  11.00000  0.05    0.36
Q17   1   0.3604  0.1871  0.5669  11.00000  0.05    0.36
Q18   1  -0.0747  0.6002  0.2922  11.00000  0.05    0.36
Q19   1   0.1766  0.7950  0.3460  11.00000  0.05    0.35
Q20   1   0.3803  0.1114  0.5389  11.00000  0.05    0.35
Q21   1   0.4047  0.1156  0.5208  11.00000  0.05    0.34
Q22   1   0.9463  0.3131  0.2843  11.00000  0.05    0.34
Q23   1   0.9800  0.3707  0.1901  11.00000  0.05    0.34
Q24   1   0.3957  0.1482  0.8439  11.00000  0.05    0.34
Q25   1   0.6355  0.3045  0.1834  11.00000  0.05    0.34
Q26   1   0.1756  0.0463  0.5008  11.00000  0.05    0.34
Q27   1   0.4718  0.0929  0.3573  11.00000  0.05    0.34
Q28   1   0.9563  0.2940  0.1201  11.00000  0.05    0.33
Q29   1   0.5530  0.4839  0.3302  11.00000  0.05    0.33
Q30   1   0.4953  0.2400  0.6060  11.00000  0.05    0.33
Q31   1   0.4865  0.6184  0.2863  11.00000  0.05    0.33
Q32   1   0.3881  0.2061  1.0365  11.00000  0.05    0.32
Q33   1   0.1940  0.0522  1.0205  11.00000  0.05    0.32
Q34   1   0.3433  0.2794  0.5722  11.00000  0.05    0.32
Q35   1   0.2954  0.4576  0.4384  11.00000  0.05    0.31
Q36   1   0.1157  0.7515  0.2904  11.00000  0.05    0.31
Q37   1   0.4781  0.1450  0.3625  11.00000  0.05    0.31
Q38   1   0.2223 -0.0034  0.4920  11.00000  0.05    0.31
Q39   1  -0.0935  0.6167  0.3379  11.00000  0.05    0.31
Q40   1   0.3447  0.4088  0.2433  11.00000  0.05    0.31
Q41   1   0.1022  0.8149  0.3245  11.00000  0.05    0.31
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    8    9   28     -0.11      0.00
   -4   10   28     -0.30      0.00
    8   10   28      0.47      0.00
   -3   12   28      0.39      0.00
    7   12   28     -0.51      0.00
   -2   13   28     -0.27      0.00
    6   13   28      0.09      0.00
    0   14   28      0.41      0.00
    5   14   28     -0.22      0.00
    2   15   28      0.45      0.00
    3   15   28     -0.59      0.00
    0   -4   29      0.15      0.00
    1   -4   29     -1.22      0.00
   -2   -3   29     -0.32      0.00
    3   -3   29     -0.34      0.00
   -3   -2   29      0.03      0.00
    4   -2   29      0.15      0.00
    5   -1   29      1.02      0.00
   -4    0   29      0.17      0.00
    6    1   29      0.83      0.00
    7    4   29     -0.24      0.00
    7    5   29      0.31      0.00
   -4    6   29     -0.42      0.00
    7    6   29     -0.23      0.00
   -4    7   29      0.35      0.00
    7    7   29     -0.01      0.00
   -3    9   29     -0.23      0.00
   -2   10   29     -0.15      0.00
    6   10   29     -0.09      0.00
   -1   11   29     -0.33      0.00
    5   11   29     -0.10      0.00
    0   12   29     -0.13      0.00
    4   12   29      0.24      0.00
   -1    0   30     -0.79      0.00
    0    0   30     -0.18      0.00
    1    0   30      0.11      0.00
    2    0   30      0.88      0.00
   -1    1   30      0.93      0.00
    3    1   30      0.46      0.00
   -2    2   30      0.59      0.00
    4    2   30     -0.37      0.00
   -2    3   30     -0.34      0.00
    4    3   30      0.33      0.00
   -2    4   30     -0.04      0.00
   -2    5   30      0.40      0.00
   -2    6   30     -0.61      0.00
   -1    7   30      0.13      0.00
    4    7   30     -0.63      0.00
   -1    8   30      0.04      0.00
    0    8   30      0.17      0.00
    4    8   30      0.58      0.00
    0    9   30      0.06      0.00
    1    9   30     -0.36      0.00
    2    9   30     -0.04      0.00
    3    9   30     -0.01      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.056  0.500  1.000       437       110 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
)
TITL P-1_a     P -1         R = 0.05
CELL   13.8661   20.2883   23.0336     80.03     85.99     79.94
SPGR P-1
# Solvent Accessible Volume =       436
# Electrons Found in S.A.V. =       110
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.768 0.552 0.039 !       3.11 eA-3
C102 0.748 0.463 0.013 !       2.78 eA-3
C103 0.701 0.516 0.036 !       2.22 eA-3
C104 0.859 0.497 0.015 !       2.17 eA-3
C105 0.813 0.496 0.028 !       2.16 eA-3
C106 0.873 0.589 0.065 !       2.09 eA-3
C107 0.919 0.487 0.000 !       1.95 eA-3
C108 0.029 0.555 0.020 !       1.86 eA-3
C109 0.972 0.566 0.033 !       1.83 eA-3
C110 0.624 0.567 0.040 !       1.70 eA-3
C111 0.627 0.435 0.000 !       1.60 eA-3
C112 0.985 0.509 0.020 !       1.54 eA-3
C113 0.545 0.450 0.011 !       1.44 eA-3
C114 0.513 0.519 0.025 !       1.43 eA-3
C115 0.886 0.551 0.033 !       1.33 eA-3
Q116 0.405 0.573 0.249 !       0.78 eA-3
Q117 0.937 0.218 0.214 !       0.74 eA-3
Q118 0.850 0.248 0.222 !       0.59 eA-3
Q119 0.780 0.372 0.196 !       0.58 eA-3
Q120 0.295 0.485 0.359 !       0.57 eA-3
Q121 0.295 0.594 0.409 !       0.53 eA-3
Q122 0.559 0.186 0.490 !       0.53 eA-3
Q123 0.638 0.811 0.437 !       0.53 eA-3
Q124 0.314 0.497 0.396 !       0.51 eA-3
)
;
_shelx_fab_checksum              50343
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P-1_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1969778'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT412_P-1_a_sq            
;
PROBLEM: Short Intra XH3 .. XHn     H8C      ..H9B      .       1.78 Ang.  
RESPONSE: his is inherent to the structure as residual density around 
 the carbon atoms does not allow for finding distinct positions 
 for the Hydrogen atoms. The position of the Hydrogen 
 Atoms is therefore somewhat arbitrary.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C84 H34 Al4 Ca F118 O12'
_chemical_formula_moiety         
'2(C24 Al2 F55 O6), C24 H16 Ca F8, C12 H18 [+ solvent]'
_chemical_formula_weight         3625.11
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9542(7)
_cell_length_b                   20.3286(11)
_cell_length_c                   22.9128(12)
_cell_angle_alpha                80.085(2)
_cell_angle_beta                 84.743(2)
_cell_angle_gamma                80.239(2)
_cell_volume                     6296.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.164
_cell_measurement_theta_max      26.978
_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            221765
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_theta_min         0.904
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27716
_reflns_number_gt                21762
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+9.2771P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         27716
_refine_ls_number_parameters     2874
_refine_ls_number_restraints     55435
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.867
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca -0.11359(4) 0.23605(3) 0.22817(3) 0.02805(12) Uani 1 1 d . . . . .
Al1 Al 0.89483(5) 0.32319(3) 0.72588(3) 0.01628(14) Uani 1 1 d D . . . .
Al2 Al 0.41515(5) 0.07338(3) 0.97836(3) 0.01689(14) Uani 1 1 d D . . . .
Al3 Al 0.41122(5) 0.07276(3) 0.48497(3) 0.01771(14) Uani 1 1 d D . . . .
Al4 Al 0.70391(5) 0.46135(3) 0.70564(3) 0.01900(15) Uani 1 1 d D . . . .
F1 F 0.500000 0.000000 0.500000 0.0199(4) Uani 1 2 d S . P D .
F2 F 0.500000 0.000000 1.000000 0.0213(4) Uani 1 2 d S . P C .
F3 F 0.80126(9) 0.39359(7) 0.71669(6) 0.0222(3) Uani 1 1 d . . . . .
O1_3 O 0.73739(17) 0.51584(10) 0.74589(12) 0.0471(6) Uani 1 1 d D U . . .
C1_3 C 0.71855(19) 0.57157(13) 0.77178(13) 0.0304(6) Uani 1 1 d D U . . .
C2_3 C 0.6124(2) 0.60786(15) 0.76567(16) 0.0407(7) Uani 1 1 d D U . . .
F1_3 F 0.55197(14) 0.57392(11) 0.80266(12) 0.0636(6) Uani 1 1 d D U . . .
F2_3 F 0.59999(14) 0.67104(9) 0.77660(10) 0.0538(5) Uani 1 1 d D U . . .
F3_3 F 0.58577(14) 0.61007(11) 0.71095(10) 0.0581(6) Uani 1 1 d D U . . .
C3_3 C 0.7883(2) 0.62185(16) 0.74083(16) 0.0432(7) Uani 1 1 d D U . . .
F4_3 F 0.87786(14) 0.58957(11) 0.73258(12) 0.0682(7) Uani 1 1 d D U . . .
F5_3 F 0.75822(16) 0.65247(11) 0.68856(10) 0.0612(6) Uani 1 1 d D U . . .
F6_3 F 0.79491(16) 0.66931(10) 0.77270(11) 0.0631(6) Uani 1 1 d D U . . .
C4_3 C 0.7402(3) 0.55186(16) 0.83816(15) 0.0464(8) Uani 1 1 d D U . . .
F7_3 F 0.83523(16) 0.53438(10) 0.84445(11) 0.0608(6) Uani 1 1 d D U . . .
F8_3 F 0.7075(2) 0.60222(13) 0.86844(10) 0.0794(8) Uani 1 1 d D U . . .
F9_3 F 0.69811(19) 0.49917(12) 0.86286(11) 0.0714(7) Uani 1 1 d D U . . .
O1_4 O 0.99706(11) 0.35220(9) 0.69303(8) 0.0223(3) Uani 1 1 d D U . . .
C1_4 C 1.08615(16) 0.36871(12) 0.69746(11) 0.0211(5) Uani 1 1 d D U . . .
C2_4 C 1.15789(18) 0.30547(13) 0.72299(12) 0.0274(5) Uani 1 1 d D U . . .
F1_4 F 1.18358(13) 0.26431(8) 0.68261(8) 0.0401(4) Uani 1 1 d D U . . .
F2_4 F 1.23938(11) 0.32118(9) 0.73854(9) 0.0424(4) Uani 1 1 d D U . . .
F3_4 F 1.11689(12) 0.27036(9) 0.76982(8) 0.0390(4) Uani 1 1 d D U . . .
C3_4 C 1.0786(2) 0.42351(14) 0.73762(13) 0.0331(6) Uani 1 1 d D U . . .
F4_4 F 1.00001(14) 0.46901(10) 0.72793(10) 0.0530(5) Uani 1 1 d D U . . .
F5_4 F 1.07209(15) 0.39587(11) 0.79512(8) 0.0498(5) Uani 1 1 d D U . . .
F6_4 F 1.15548(13) 0.45524(10) 0.73036(10) 0.0492(5) Uani 1 1 d D U . . .
C4_4 C 1.12551(18) 0.39705(13) 0.63390(12) 0.0277(5) Uani 1 1 d D U . . .
F7_4 F 1.08059(13) 0.46051(9) 0.61711(8) 0.0439(4) Uani 1 1 d D U . . .
F8_4 F 1.22049(12) 0.39946(9) 0.63074(8) 0.0414(4) Uani 1 1 d D U . . .
F9_4 F 1.10846(13) 0.36083(9) 0.59470(7) 0.0380(4) Uani 1 1 d D U . . .
O1_5 O 0.8999(9) 0.3005(7) 0.7998(3) 0.037(2) Uani 0.647(4) 1 d D U P A 1
C1_5 C 0.8664(5) 0.2742(3) 0.8549(3) 0.0302(15) Uani 0.647(4) 1 d D U P A 1
C2_5 C 0.7822(4) 0.2340(3) 0.8524(2) 0.0445(12) Uani 0.647(4) 1 d D U P A 1
F1_5 F 0.8163(4) 0.1737(2) 0.83971(19) 0.0648(12) Uani 0.647(4) 1 d D U P A 1
F2_5 F 0.7314(5) 0.2251(3) 0.9044(2) 0.0664(14) Uani 0.647(4) 1 d D U P A 1
F3_5 F 0.7218(7) 0.2702(4) 0.8102(4) 0.0676(19) Uani 0.647(4) 1 d D U P A 1
C3_5 C 0.8294(4) 0.3341(2) 0.8885(3) 0.0515(14) Uani 0.647(4) 1 d D U P A 1
F4_5 F 0.8889(8) 0.3803(3) 0.8791(4) 0.0639(18) Uani 0.647(4) 1 d D U P A 1
F5_5 F 0.7411(4) 0.3642(3) 0.8713(4) 0.0826(19) Uani 0.647(4) 1 d D U P A 1
F6_5 F 0.8206(6) 0.3146(5) 0.9467(3) 0.0745(19) Uani 0.647(4) 1 d D U P A 1
C4_5 C 0.9533(4) 0.2277(3) 0.8860(2) 0.0383(11) Uani 0.647(4) 1 d D U P A 1
F7_5 F 1.0156(2) 0.2641(2) 0.90079(13) 0.0516(9) Uani 0.647(4) 1 d D U P A 1
F8_5 F 0.9269(7) 0.1903(7) 0.9367(3) 0.0527(18) Uani 0.647(4) 1 d D U P A 1
F9_5 F 1.0009(5) 0.1864(5) 0.8509(4) 0.0578(18) Uani 0.647(4) 1 d D U P A 1
O1_6 O 0.6050(4) 0.4265(4) 0.7330(4) 0.061(2) Uani 0.688(5) 1 d D U P B 1
C1_6 C 0.5161(5) 0.4088(3) 0.7321(3) 0.0347(15) Uani 0.688(5) 1 d D U P B 1
C2_6 C 0.4673(5) 0.3978(4) 0.7955(3) 0.0472(18) Uani 0.688(5) 1 d D U P B 1
F1_6 F 0.4335(3) 0.45585(18) 0.8153(2) 0.0633(11) Uani 0.688(5) 1 d D U P B 1
F2_6 F 0.3921(4) 0.3642(3) 0.7984(4) 0.0676(16) Uani 0.688(5) 1 d D U P B 1
F3_6 F 0.5285(2) 0.3629(2) 0.83421(17) 0.0553(10) Uani 0.688(5) 1 d D U P B 1
C3_6 C 0.5343(6) 0.3427(4) 0.7065(3) 0.0564(18) Uani 0.688(5) 1 d D U P B 1
F4_6 F 0.6025(3) 0.34854(17) 0.6614(2) 0.0728(13) Uani 0.688(5) 1 d D U P B 1
F5_6 F 0.5677(3) 0.29120(16) 0.7466(2) 0.0720(12) Uani 0.688(5) 1 d D U P B 1
F6_6 F 0.4534(6) 0.3306(5) 0.6870(3) 0.086(2) Uani 0.688(5) 1 d D U P B 1
C4_6 C 0.4509(5) 0.4655(3) 0.6924(3) 0.0430(17) Uani 0.688(5) 1 d D U P B 1
F7_6 F 0.4763(3) 0.4638(2) 0.63595(17) 0.0571(10) Uani 0.688(5) 1 d D U P B 1
F8_6 F 0.3570(3) 0.4611(3) 0.7023(3) 0.0594(13) Uani 0.688(5) 1 d D U P B 1
F9_6 F 0.4597(3) 0.52609(16) 0.7028(2) 0.0599(11) Uani 0.688(5) 1 d D U P B 1
O1_7 O 0.69791(16) 0.48733(13) 0.63225(10) 0.0497(6) Uani 1 1 d D U . . .
C1_7 C 0.7312(2) 0.50726(13) 0.57591(12) 0.0306(6) Uani 1 1 d D U . . .
C2_7 C 0.6862(3) 0.58187(15) 0.55518(16) 0.0463(8) Uani 1 1 d D U . . .
F1_7 F 0.73166(19) 0.62335(10) 0.57731(13) 0.0735(7) Uani 1 1 d D U . . .
F2_7 F 0.69113(19) 0.59810(12) 0.49655(10) 0.0711(7) Uani 1 1 d D U . . .
F3_7 F 0.59395(16) 0.59345(10) 0.57419(11) 0.0616(6) Uani 1 1 d D U . . .
C3_7 C 0.6978(2) 0.46251(17) 0.53614(17) 0.0474(8) Uani 1 1 d D U . . .
F4_7 F 0.71255(17) 0.39844(10) 0.56110(15) 0.0801(8) Uani 1 1 d D U . . .
F5_7 F 0.60327(14) 0.47914(11) 0.52751(11) 0.0589(6) Uani 1 1 d D U . . .
F6_7 F 0.74578(18) 0.46760(15) 0.48279(11) 0.0756(7) Uani 1 1 d D U . . .
C4_7 C 0.8443(2) 0.49977(15) 0.57068(14) 0.0378(6) Uani 1 1 d D U . . .
F7_7 F 0.88396(13) 0.43523(9) 0.57419(10) 0.0509(5) Uani 1 1 d D U . . .
F8_7 F 0.87881(16) 0.53358(12) 0.52119(9) 0.0592(6) Uani 1 1 d D U . . .
F9_7 F 0.87412(14) 0.52211(11) 0.61618(10) 0.0541(5) Uani 1 1 d D U . . .
O1_8 O 0.85320(13) 0.27049(9) 0.68722(9) 0.0327(4) Uani 1 1 d D U . . .
C1_8 C 0.87562(18) 0.21649(12) 0.65826(12) 0.0257(5) Uani 1 1 d D U . . .
C2_8 C 0.9452(2) 0.15880(13) 0.69366(13) 0.0326(6) Uani 1 1 d D U . . .
F1_8 F 0.89755(15) 0.12611(9) 0.73974(8) 0.0452(4) Uani 1 1 d D U . . .
F2_8 F 0.98938(14) 0.11315(8) 0.66086(8) 0.0422(4) Uani 1 1 d D U . . .
F3_8 F 1.01379(13) 0.18457(9) 0.71544(8) 0.0421(4) Uani 1 1 d D U . . .
C3_8 C 0.9254(2) 0.23718(13) 0.59597(13) 0.0330(6) Uani 1 1 d D U . . .
F4_8 F 0.88128(14) 0.29669(9) 0.57003(9) 0.0491(5) Uani 1 1 d D U . . .
F5_8 F 1.01816(12) 0.24264(9) 0.60015(8) 0.0404(4) Uani 1 1 d D U . . .
F6_8 F 0.92372(14) 0.19256(9) 0.55975(8) 0.0420(4) Uani 1 1 d D U . . .
C4_8 C 0.7783(2) 0.19118(14) 0.65161(14) 0.0341(6) Uani 1 1 d D U . . .
F7_8 F 0.72755(13) 0.23270(10) 0.61006(9) 0.0463(4) Uani 1 1 d D U . . .
F8_8 F 0.79533(14) 0.12935(9) 0.63606(9) 0.0450(4) Uani 1 1 d D U . . .
F9_8 F 0.72396(13) 0.18726(10) 0.70176(9) 0.0447(4) Uani 1 1 d D U . . .
O1_9 O 0.42638(15) 0.12567(9) 1.02716(8) 0.0313(4) Uani 1 1 d D U . . .
C1_9 C 0.43237(18) 0.18873(12) 1.03680(11) 0.0254(5) Uani 1 1 d D U . . .
C2_9 C 0.46058(19) 0.18289(13) 1.10179(12) 0.0290(5) Uani 1 1 d D U . . .
F1_9 F 0.55388(12) 0.15721(9) 1.10736(8) 0.0403(4) Uani 1 1 d D U . . .
F2_9 F 0.44528(14) 0.24258(9) 1.12058(8) 0.0447(4) Uani 1 1 d D U . . .
F3_9 F 0.40922(12) 0.14217(8) 1.13857(7) 0.0335(4) Uani 1 1 d D U . . .
C3_9 C 0.3335(2) 0.23583(15) 1.02819(14) 0.0381(7) Uani 1 1 d D U . . .
F4_9 F 0.29401(15) 0.22576(11) 0.98032(9) 0.0523(5) Uani 1 1 d D U . . .
F5_9 F 0.27018(13) 0.22326(11) 1.07463(9) 0.0514(5) Uani 1 1 d D U . . .
F6_9 F 0.34170(16) 0.30102(9) 1.02207(10) 0.0550(5) Uani 1 1 d D U . . .
C4_9 C 0.5120(2) 0.21988(15) 0.99378(14) 0.0380(7) Uani 1 1 d D U . . .
F7_9 F 0.47866(16) 0.24298(9) 0.94031(8) 0.0506(5) Uani 1 1 d D U . . .
F8_9 F 0.54122(15) 0.27074(10) 1.01309(9) 0.0519(5) Uani 1 1 d D U . . .
F9_9 F 0.58919(15) 0.17334(11) 0.98777(10) 0.0580(6) Uani 1 1 d D U . . .
O1_10 O 0.45503(13) 0.10302(9) 0.90761(7) 0.0240(4) Uani 1 1 d D U . . .
C1_10 C 0.43917(17) 0.11048(12) 0.84910(10) 0.0223(5) Uani 1 1 d D U . . .
C2_10 C 0.4222(2) 0.04235(13) 0.83274(12) 0.0295(6) Uani 1 1 d D U . . .
F1_10 F 0.33199(13) 0.03033(9) 0.85122(7) 0.0388(4) Uani 1 1 d D U . . .
F2_10 F 0.43244(14) 0.04109(9) 0.77473(7) 0.0391(4) Uani 1 1 d D U . . .
F3_10 F 0.48388(14) -0.00852(8) 0.85946(9) 0.0454(4) Uani 1 1 d D U . . .
C3_10 C 0.5314(2) 0.13283(14) 0.81226(11) 0.0308(6) Uani 1 1 d D U . . .
F4_10 F 0.56534(13) 0.17767(9) 0.83647(7) 0.0398(4) Uani 1 1 d D U . . .
F5_10 F 0.60282(12) 0.08006(10) 0.81056(8) 0.0427(4) Uani 1 1 d D U . . .
F6_10 F 0.51271(13) 0.15878(9) 0.75634(7) 0.0375(4) Uani 1 1 d D U . . .
C4_10 C 0.3495(2) 0.16567(13) 0.83391(12) 0.0296(6) Uani 1 1 d D U . . .
F7_10 F 0.37176(14) 0.22685(8) 0.83318(8) 0.0421(4) Uani 1 1 d D U . . .
F8_10 F 0.31651(12) 0.16392(9) 0.78153(7) 0.0372(4) Uani 1 1 d D U . . .
F9_10 F 0.27698(12) 0.15760(9) 0.87484(8) 0.0410(4) Uani 1 1 d D U . . .
O1_11 O 0.3067(2) 0.0445(3) 0.9815(2) 0.0236(9) Uani 0.882(3) 1 d D U P C 1
C1_11 C 0.2288(2) 0.02297(16) 1.01416(14) 0.0211(6) Uani 0.882(3) 1 d D U P C 1
C2_11 C 0.1498(2) 0.08450(16) 1.02440(14) 0.0321(7) Uani 0.882(3) 1 d D U P C 1
F1_11 F 0.17616(17) 0.11592(12) 1.06594(11) 0.0423(6) Uani 0.882(3) 1 d D U P C
1
F2_11 F 0.06292(16) 0.06743(14) 1.04247(12) 0.0482(7) Uani 0.882(3) 1 d D U P C
1
F3_11 F 0.1406(4) 0.12922(16) 0.9744(2) 0.0471(10) Uani 0.882(3) 1 d D U P C 1
C3_11 C 0.1867(3) -0.02402(18) 0.97997(14) 0.0377(8) Uani 0.882(3) 1 d D U P C
1
F4_11 F 0.2545(2) -0.06563(15) 0.95704(13) 0.0519(7) Uani 0.882(3) 1 d D U P C
1
F5_11 F 0.13663(18) 0.01336(15) 0.93505(10) 0.0523(7) Uani 0.882(3) 1 d D U P C
1
F6_11 F 0.1237(2) -0.05862(15) 1.01496(13) 0.0549(8) Uani 0.882(3) 1 d D U P C
1
C4_11 C 0.2596(2) -0.01659(14) 1.07525(13) 0.0246(6) Uani 0.882(3) 1 d D U P C
1
F7_11 F 0.30674(18) -0.07782(11) 1.07058(10) 0.0399(5) Uani 0.882(3) 1 d D U P
C 1
F8_11 F 0.1860(2) -0.02275(16) 1.11596(14) 0.0358(7) Uani 0.882(3) 1 d D U P C
1
F9_11 F 0.3216(2) 0.0166(2) 1.0966(2) 0.0338(7) Uani 0.882(3) 1 d D U P C 1
O1_1 O 0.4284(3) 0.11352(18) 0.54112(16) 0.0241(8) Uani 0.897(2) 1 d D U P D 1
C1_1 C 0.4142(2) 0.17437(15) 0.56071(13) 0.0211(6) Uani 0.897(2) 1 d D U P D 1
C2_1 C 0.3055(2) 0.20727(15) 0.55830(14) 0.0304(6) Uani 0.897(2) 1 d D U P D 1
F1_1 F 0.2511(2) 0.17625(19) 0.6011(2) 0.0444(8) Uani 0.897(2) 1 d D U P D 1
F2_1 F 0.29248(16) 0.27248(9) 0.56319(9) 0.0385(5) Uani 0.897(2) 1 d D U P D 1
F3_1 F 0.27291(16) 0.20198(11) 0.50669(10) 0.0447(5) Uani 0.897(2) 1 d D U P D
1
C3_1 C 0.4787(2) 0.22283(16) 0.52184(15) 0.0342(7) Uani 0.897(2) 1 d D U P D 1
F4_1 F 0.56613(16) 0.18899(11) 0.50984(14) 0.0561(7) Uani 0.897(2) 1 d D U P D
1
F5_1 F 0.43863(18) 0.24912(9) 0.47087(9) 0.0462(5) Uani 0.897(2) 1 d D U P D 1
F6_1 F 0.49072(16) 0.27348(10) 0.54892(11) 0.0481(6) Uani 0.897(2) 1 d D U P D
1
C4_1 C 0.4432(2) 0.16068(15) 0.62555(14) 0.0328(7) Uani 0.897(2) 1 d D U P D 1
F7_1 F 0.54035(18) 0.14698(13) 0.62723(12) 0.0515(6) Uani 0.897(2) 1 d D U P D
1
F8_1 F 0.40993(18) 0.21359(9) 0.65338(8) 0.0437(6) Uani 0.897(2) 1 d D U P D 1
F9_1 F 0.40611(19) 0.10788(10) 0.65627(8) 0.0447(6) Uani 0.897(2) 1 d D U P D 1
O1_2 O 0.44944(18) 0.11417(12) 0.41629(10) 0.0253(5) Uani 0.876(3) 1 d D U P D
1
C1_2 C 0.4373(2) 0.12879(16) 0.35731(14) 0.0225(7) Uani 0.876(3) 1 d D U P D 1
C2_2 C 0.3304(3) 0.16323(17) 0.34480(15) 0.0277(7) Uani 0.876(3) 1 d D U P D 1
F1_2 F 0.27049(15) 0.11757(12) 0.35284(10) 0.0322(5) Uani 0.876(3) 1 d D U P D
1
F2_2 F 0.32284(17) 0.19624(10) 0.28961(9) 0.0376(5) Uani 0.876(3) 1 d D U P D 1
F3_2 F 0.2991(3) 0.20724(17) 0.38193(13) 0.0407(8) Uani 0.876(3) 1 d D U P D 1
C3_2 C 0.5083(3) 0.17847(17) 0.32850(16) 0.0357(7) Uani 0.876(3) 1 d D U P D 1
F4_2 F 0.59656(15) 0.15873(12) 0.34862(11) 0.0459(6) Uani 0.876(3) 1 d D U P D
1
F5_2 F 0.47633(18) 0.24039(10) 0.34110(11) 0.0454(6) Uani 0.876(3) 1 d D U P D
1
F6_2 F 0.51937(17) 0.18308(12) 0.26925(9) 0.0499(6) Uani 0.876(3) 1 d D U P D 1
C4_2 C 0.4602(2) 0.06349(19) 0.32842(16) 0.0303(7) Uani 0.876(3) 1 d D U P D 1
F7_2 F 0.55590(15) 0.04131(12) 0.32615(11) 0.0409(5) Uani 0.876(3) 1 d D U P D
1
F8_2 F 0.43176(17) 0.07249(11) 0.27367(9) 0.0425(5) Uani 0.876(3) 1 d D U P D 1
F9_2 F 0.4185(2) 0.01412(15) 0.36260(12) 0.0368(6) Uani 0.876(3) 1 d D U P D 1
O1_12 O 0.3043(6) 0.0457(7) 0.4818(6) 0.0208(18) Uani 0.568(3) 1 d D U P D 1
C1_12 C 0.2298(5) 0.0128(4) 0.5059(3) 0.0210(14) Uani 0.568(3) 1 d D U P D 1
C2_12 C 0.2104(5) -0.0340(4) 0.4631(3) 0.0263(14) Uani 0.568(3) 1 d D U P D 1
F1_12 F 0.1628(3) 0.0010(2) 0.41805(16) 0.0504(10) Uani 0.568(3) 1 d D U P D 1
F2_12 F 0.1569(7) -0.0806(5) 0.4906(5) 0.0412(13) Uani 0.568(3) 1 d D U P D 1
F3_12 F 0.2943(3) -0.0659(2) 0.4423(2) 0.0481(10) Uani 0.568(3) 1 d D U P D 1
C3_12 C 0.2583(6) -0.0319(4) 0.5661(3) 0.0589(19) Uani 0.568(3) 1 d D U P D 1
F4_12 F 0.2986(5) 0.0044(4) 0.5982(2) 0.082(2) Uani 0.568(3) 1 d D U P D 1
F5_12 F 0.3198(3) -0.0866(2) 0.5568(2) 0.0841(16) Uani 0.568(3) 1 d D U P D 1
F6_12 F 0.1745(8) -0.0462(6) 0.5982(7) 0.081(2) Uani 0.568(3) 1 d D U P D 1
C4_12 C 0.1374(5) 0.0643(3) 0.5144(4) 0.0516(18) Uani 0.568(3) 1 d D U P D 1
F7_12 F 0.1441(4) 0.0927(3) 0.5630(3) 0.0816(18) Uani 0.568(3) 1 d D U P D 1
F8_12 F 0.0575(7) 0.0351(5) 0.5244(6) 0.068(2) Uani 0.568(3) 1 d D U P D 1
F9_12 F 0.1268(3) 0.1130(2) 0.4668(3) 0.0640(13) Uani 0.568(3) 1 d D U P D 1
C1_13 C 0.04153(19) 0.27189(13) 0.36563(12) 0.0290(5) Uani 1 1 d D U . . .
C2_13 C -0.03355(19) 0.31733(13) 0.34046(11) 0.0274(5) Uani 1 1 d D U . . .
C3_13 C -0.0801(2) 0.37067(13) 0.36625(13) 0.0311(6) Uani 1 1 d D U . . .
H3_13 H -0.131653 0.401678 0.347864 0.037 Uiso 1 1 calc R U . . .
C4_13 C -0.0494(2) 0.37798(14) 0.42047(13) 0.0340(6) Uani 1 1 d D U . . .
H4_13 H -0.080394 0.414325 0.439967 0.041 Uiso 1 1 calc R U . . .
C5_13 C 0.0263(2) 0.33244(14) 0.44606(12) 0.0331(6) Uani 1 1 d D U . . .
H5_13 H 0.046995 0.338026 0.483029 0.040 Uiso 1 1 calc R U . . .
C6_13 C 0.0721(2) 0.27926(14) 0.41898(13) 0.0324(6) Uani 1 1 d D U . . .
H6_13 H 0.124070 0.248170 0.436874 0.039 Uiso 1 1 calc R U . . .
F1_13 F 0.08230(14) 0.22078(10) 0.33675(9) 0.0509(5) Uani 1 1 d D U . . .
F2_13 F -0.06291(13) 0.30699(9) 0.28675(7) 0.0386(4) Uani 1 1 d D U . . .
C1_14 C -0.21555(19) 0.23901(13) 0.38252(13) 0.0290(5) Uani 1 1 d D U . . .
C2_14 C -0.27814(19) 0.28044(13) 0.34456(12) 0.0277(5) Uani 1 1 d D U . . .
C3_14 C -0.3499(2) 0.32840(14) 0.36348(14) 0.0348(6) Uani 1 1 d D U . . .
H3_14 H -0.393734 0.356505 0.336835 0.042 Uiso 1 1 calc R U . . .
C4_14 C -0.3559(2) 0.33413(16) 0.42294(14) 0.0409(7) Uani 1 1 d D U . . .
H4_14 H -0.404444 0.367031 0.437692 0.049 Uiso 1 1 calc R U . . .
C5_14 C -0.2921(2) 0.29255(17) 0.46120(14) 0.0427(7) Uani 1 1 d D U . . .
H5_14 H -0.297170 0.297366 0.501932 0.051 Uiso 1 1 calc R U . . .
C6_14 C -0.2211(2) 0.24418(15) 0.44116(14) 0.0387(7) Uani 1 1 d D U . . .
H6_14 H -0.177462 0.215363 0.467480 0.046 Uiso 1 1 calc R U . . .
F1_14 F -0.14605(13) 0.19483(9) 0.35747(10) 0.0489(5) Uani 1 1 d D U . . .
F2_14 F -0.26526(13) 0.27233(9) 0.28543(7) 0.0405(4) Uani 1 1 d D U . . .
C1_15 C 0.06483(19) 0.10528(14) 0.27103(12) 0.0278(5) Uani 1 1 d D U . . .
C2_15 C 0.11224(18) 0.14704(13) 0.22907(11) 0.0257(5) Uani 1 1 d D U . . .
C3_15 C 0.20287(19) 0.12642(15) 0.20456(12) 0.0312(6) Uani 1 1 d D U . . .
H3_15 H 0.234920 0.155877 0.175436 0.037 Uiso 1 1 calc R U . . .
C4_15 C 0.2461(2) 0.06078(15) 0.22396(14) 0.0378(7) Uani 1 1 d D U . . .
H4_15 H 0.309262 0.044704 0.207994 0.045 Uiso 1 1 calc R U . . .
C5_15 C 0.1990(2) 0.01850(15) 0.26592(15) 0.0421(7) Uani 1 1 d D U . . .
H5_15 H 0.230048 -0.026473 0.278289 0.050 Uiso 1 1 calc R U . . .
C6_15 C 0.1067(2) 0.04035(15) 0.29067(14) 0.0387(7) Uani 1 1 d D U . . .
H6_15 H 0.074223 0.011368 0.319972 0.046 Uiso 1 1 calc R U . . .
F1_15 F -0.02722(11) 0.13150(9) 0.29054(7) 0.0353(4) Uani 1 1 d D U . . .
F2_15 F 0.06230(11) 0.21099(8) 0.21096(7) 0.0320(3) Uani 1 1 d D U . . .
C1_16 C -0.18498(18) 0.08428(14) 0.23336(12) 0.0292(6) Uani 1 1 d D U . . .
C2_16 C -0.10442(18) 0.07676(13) 0.19498(11) 0.0245(5) Uani 1 1 d D U . . .
C3_16 C -0.06398(19) 0.01529(14) 0.17989(12) 0.0292(6) Uani 1 1 d D U . . .
H3_16 H -0.008329 0.010608 0.152870 0.035 Uiso 1 1 calc R U . . .
C4_16 C -0.1081(2) -0.03994(14) 0.20588(13) 0.0345(6) Uani 1 1 d D U . . .
H4_16 H -0.082215 -0.083411 0.196373 0.041 Uiso 1 1 calc R U . . .
C5_16 C -0.1887(2) -0.03284(15) 0.24527(13) 0.0366(6) Uani 1 1 d D U . . .
H5_16 H -0.217110 -0.071494 0.262685 0.044 Uiso 1 1 calc R U . . .
C6_16 C -0.2288(2) 0.02984(16) 0.25974(13) 0.0370(6) Uani 1 1 d D U . . .
H6_16 H -0.284260 0.035071 0.286808 0.044 Uiso 1 1 calc R U . . .
F1_16 F -0.21872(12) 0.14866(9) 0.24555(8) 0.0398(4) Uani 1 1 d D U . . .
F2_16 F -0.06524(11) 0.13467(8) 0.17291(7) 0.0306(3) Uani 1 1 d D U . . .
C1 C -0.24718(19) 0.30744(15) 0.14587(13) 0.0329(6) Uani 1 1 d . . . . .
C2 C -0.1814(2) 0.26651(14) 0.11167(12) 0.0297(6) Uani 1 1 d . . . . .
C3 C -0.0834(2) 0.27675(14) 0.10137(12) 0.0282(5) Uani 1 1 d . . . . .
C4 C -0.0514(2) 0.32844(14) 0.12524(12) 0.0294(6) Uani 1 1 d . . . . .
C5 C -0.1162(2) 0.36944(14) 0.15831(13) 0.0332(6) Uani 1 1 d . . . . .
C6 C -0.2146(2) 0.36007(14) 0.16851(13) 0.0342(6) Uani 1 1 d . . . . .
C7 C -0.3526(2) 0.29708(19) 0.15605(17) 0.0474(8) Uani 1 1 d . . . . .
H7A H -0.386869 0.316332 0.120020 0.071 Uiso 1 1 calc R U . . .
H7B H -0.383476 0.319600 0.189074 0.071 Uiso 1 1 calc R U . . .
H7C H -0.355852 0.248592 0.165634 0.071 Uiso 1 1 calc R U . . .
C8 C -0.2195(2) 0.21486(17) 0.08339(15) 0.0423(7) Uani 1 1 d . . . . .
H8A H -0.263463 0.238203 0.052742 0.063 Uiso 1 1 calc R U . . .
H8B H -0.254912 0.186358 0.113776 0.063 Uiso 1 1 calc R U . . .
H8C H -0.164706 0.186602 0.065325 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0112(2) 0.23570(17) 0.06331(14) 0.0396(7) Uani 1 1 d . . . . .
H9A H 0.007897 0.265007 0.026998 0.059 Uiso 1 1 calc R U . . .
H9B H -0.041165 0.199411 0.052857 0.059 Uiso 1 1 calc R U . . .
H9C H 0.046584 0.216030 0.085335 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0533(2) 0.34121(17) 0.11114(15) 0.0417(7) Uani 1 1 d . . . . .
H10A H 0.088420 0.308018 0.087280 0.063 Uiso 1 1 calc R U . . .
H10B H 0.085313 0.336954 0.148226 0.063 Uiso 1 1 calc R U . . .
H10C H 0.053491 0.386888 0.088844 0.063 Uiso 1 1 calc R U . . .
C11 C -0.0821(3) 0.42745(17) 0.18062(17) 0.0485(8) Uani 1 1 d . . . . .
H11A H -0.014279 0.413930 0.191251 0.073 Uiso 1 1 calc R U . . .
H11B H -0.123324 0.438611 0.215633 0.073 Uiso 1 1 calc R U . . .
H11C H -0.086631 0.467120 0.149327 0.073 Uiso 1 1 calc R U . . .
C12 C -0.2840(3) 0.40909(18) 0.20050(18) 0.0540(9) Uani 1 1 d . . . . .
H12A H -0.282146 0.455249 0.179712 0.081 Uiso 1 1 calc R U . . .
H12B H -0.264945 0.405285 0.241207 0.081 Uiso 1 1 calc R U . . .
H12C H -0.350241 0.398654 0.201429 0.081 Uiso 1 1 calc R U . . .
O1_18 O 0.2972(13) 0.0560(15) 0.4809(13) 0.023(4) Uani 0.257(3) 1 d D U P D 2
C1_18 C 0.2215(10) 0.0227(7) 0.5048(6) 0.023(3) Uani 0.257(3) 1 d D U P D 2
C2_18 C 0.1245(11) 0.0724(7) 0.4940(6) 0.050(3) Uani 0.257(3) 1 d D U P D 2
F1_18 F 0.1032(7) 0.0766(6) 0.4382(4) 0.072(3) Uani 0.257(3) 1 d D U P D 2
F2_18 F 0.0503(16) 0.0500(13) 0.5279(12) 0.069(4) Uani 0.257(3) 1 d D U P D 2
F3_18 F 0.1376(10) 0.1315(6) 0.5054(6) 0.074(3) Uani 0.257(3) 1 d D U P D 2
C3_18 C 0.2344(10) -0.0025(7) 0.5713(6) 0.047(3) Uani 0.257(3) 1 d D U P D 2
F4_18 F 0.3289(8) -0.0221(8) 0.5807(6) 0.074(4) Uani 0.257(3) 1 d D U P D 2
F5_18 F 0.2095(12) 0.0481(7) 0.6007(6) 0.084(3) Uani 0.257(3) 1 d D U P D 2
F6_18 F 0.1943(17) -0.0571(11) 0.5962(14) 0.073(4) Uani 0.257(3) 1 d D U P D 2
C4_18 C 0.2224(11) -0.0350(8) 0.4695(6) 0.035(3) Uani 0.257(3) 1 d D U P D 2
F7_18 F 0.2990(10) -0.0825(6) 0.4798(6) 0.060(3) Uani 0.257(3) 1 d D U P D 2
F8_18 F 0.1414(11) -0.0616(8) 0.4784(9) 0.063(3) Uani 0.257(3) 1 d D U P D 2
F9_18 F 0.2280(11) -0.0134(6) 0.4118(4) 0.051(3) Uani 0.257(3) 1 d D U P D 2
O1_19 O 0.9044(16) 0.2935(13) 0.7995(5) 0.037(4) Uani 0.353(4) 1 d D U P A 2
C1_19 C 0.8712(7) 0.2793(5) 0.8574(5) 0.033(3) Uani 0.353(4) 1 d D U P A 2
C2_19 C 0.9003(6) 0.3282(5) 0.8956(4) 0.043(2) Uani 0.353(4) 1 d D U P A 2
F1_19 F 0.9951(4) 0.3125(4) 0.9044(3) 0.0517(16) Uani 0.353(4) 1 d D U P A 2
F2_19 F 0.8527(9) 0.3239(8) 0.9488(5) 0.059(3) Uani 0.353(4) 1 d D U P A 2
F3_19 F 0.8824(14) 0.3899(7) 0.8643(9) 0.066(3) Uani 0.353(4) 1 d D U P A 2
C3_19 C 0.7579(6) 0.2847(6) 0.8615(4) 0.061(2) Uani 0.353(4) 1 d D U P A 2
F4_19 F 0.7351(13) 0.2505(8) 0.8199(7) 0.074(3) Uani 0.353(4) 1 d D U P A 2
F5_19 F 0.7195(8) 0.3494(6) 0.8543(6) 0.074(3) Uani 0.353(4) 1 d D U P A 2
F6_19 F 0.7249(10) 0.2535(5) 0.9132(4) 0.072(3) Uani 0.353(4) 1 d D U P A 2
C4_19 C 0.9187(8) 0.2058(4) 0.8802(4) 0.050(2) Uani 0.353(4) 1 d D U P A 2
F7_19 F 0.8772(8) 0.1605(4) 0.8598(3) 0.072(2) Uani 0.353(4) 1 d D U P A 2
F8_19 F 0.9013(15) 0.1934(12) 0.9391(6) 0.058(4) Uani 0.353(4) 1 d D U P A 2
F9_19 F 1.0129(9) 0.1956(8) 0.8645(6) 0.052(3) Uani 0.353(4) 1 d D U P A 2
O1_22 O 0.432(3) 0.1209(16) 0.5338(14) 0.030(6) Uani 0.103(2) 1 d D U P D 2
C1_22 C 0.4194(11) 0.1656(8) 0.5723(7) 0.028(4) Uani 0.103(2) 1 d D U P D 2
C2_22 C 0.5201(11) 0.1657(9) 0.5956(8) 0.047(4) Uani 0.103(2) 1 d D U P D 2
F1_22 F 0.5890(12) 0.1640(12) 0.5522(10) 0.068(6) Uani 0.103(2) 1 d D U P D 2
F2_22 F 0.5210(14) 0.2181(11) 0.6219(12) 0.088(8) Uani 0.103(2) 1 d D U P D 2
F3_22 F 0.5400(18) 0.1104(11) 0.6359(10) 0.070(5) Uani 0.103(2) 1 d D U P D 2
C3_22 C 0.3458(14) 0.1449(10) 0.6241(8) 0.058(5) Uani 0.103(2) 1 d D U P D 2
F4_22 F 0.2550(16) 0.1619(19) 0.6076(16) 0.048(5) Uani 0.103(2) 1 d D U P D 2
F5_22 F 0.361(2) 0.0785(10) 0.6396(12) 0.096(9) Uani 0.103(2) 1 d D U P D 2
F6_22 F 0.3523(15) 0.1735(14) 0.6706(8) 0.077(7) Uani 0.103(2) 1 d D U P D 2
C4_22 C 0.3798(12) 0.2365(8) 0.5388(7) 0.043(4) Uani 0.103(2) 1 d D U P D 2
F7_22 F 0.3105(14) 0.2340(12) 0.5041(9) 0.064(4) Uani 0.103(2) 1 d D U P D 2
F8_22 F 0.3455(16) 0.2772(9) 0.5783(9) 0.053(4) Uani 0.103(2) 1 d D U P D 2
F9_22 F 0.4522(14) 0.2621(10) 0.5051(10) 0.055(3) Uani 0.103(2) 1 d D U P D 2
O1_23 O 0.5999(8) 0.4353(7) 0.7397(6) 0.019(2) Uani 0.312(5) 1 d D U P B 2
C1_23 C 0.5190(9) 0.4112(6) 0.7288(5) 0.029(3) Uani 0.312(5) 1 d D U P B 2
C2_23 C 0.4459(10) 0.4675(7) 0.6943(6) 0.044(3) Uani 0.312(5) 1 d D U P B 2
F1_23 F 0.4159(8) 0.5152(4) 0.7275(5) 0.079(3) Uani 0.312(5) 1 d D U P B 2
F2_23 F 0.3688(8) 0.4449(6) 0.6798(6) 0.061(3) Uani 0.312(5) 1 d D U P B 2
F3_23 F 0.4882(5) 0.4996(5) 0.6463(4) 0.066(3) Uani 0.312(5) 1 d D U P B 2
C3_23 C 0.5268(11) 0.3492(7) 0.6981(6) 0.052(3) Uani 0.312(5) 1 d D U P B 2
F4_23 F 0.6027(8) 0.3037(5) 0.7147(5) 0.085(3) Uani 0.312(5) 1 d D U P B 2
F5_23 F 0.5348(8) 0.3627(6) 0.6389(3) 0.094(3) Uani 0.312(5) 1 d D U P B 2
F6_23 F 0.4481(13) 0.3182(10) 0.7108(7) 0.077(3) Uani 0.312(5) 1 d D U P B 2
C4_23 C 0.4741(10) 0.3905(6) 0.7934(6) 0.042(3) Uani 0.312(5) 1 d D U P B 2
F7_23 F 0.5189(5) 0.3308(4) 0.8181(4) 0.053(2) Uani 0.312(5) 1 d D U P B 2
F8_23 F 0.3797(8) 0.3905(6) 0.7962(8) 0.061(3) Uani 0.312(5) 1 d D U P B 2
F9_23 F 0.4879(9) 0.4363(6) 0.8253(5) 0.081(3) Uani 0.312(5) 1 d D U P B 2
O1_25 O 0.3061(7) 0.0376(7) 0.5147(7) 0.036(3) Uani 0.175(2) 1 d D U P D 3
C1_25 C 0.2168(9) 0.0193(7) 0.5133(6) 0.029(3) Uani 0.175(2) 1 d D U P D 3
C2_25 C 0.1748(11) -0.0063(9) 0.5768(6) 0.068(3) Uani 0.175(2) 1 d D U P D 3
F1_25 F 0.2274(15) -0.0625(10) 0.6011(11) 0.081(4) Uani 0.175(2) 1 d D U P D 3
F2_25 F 0.0854(9) -0.0205(8) 0.5772(7) 0.085(4) Uani 0.175(2) 1 d D U P D 3
F3_25 F 0.1743(19) 0.0391(12) 0.6113(9) 0.099(5) Uani 0.175(2) 1 d D U P D 3
C3_25 C 0.1432(10) 0.0808(8) 0.4876(7) 0.055(3) Uani 0.175(2) 1 d D U P D 3
F4_25 F 0.1763(10) 0.1113(6) 0.4362(7) 0.070(3) Uani 0.175(2) 1 d D U P D 3
F5_25 F 0.1169(17) 0.1223(11) 0.5271(10) 0.076(4) Uani 0.175(2) 1 d D U P D 3
F6_25 F 0.0603(9) 0.0620(10) 0.4780(11) 0.100(6) Uani 0.175(2) 1 d D U P D 3
C4_25 C 0.2314(14) -0.0417(9) 0.4800(7) 0.043(4) Uani 0.175(2) 1 d D U P D 3
F7_25 F 0.2617(13) -0.0271(10) 0.4231(7) 0.051(3) Uani 0.175(2) 1 d D U P D 3
F8_25 F 0.159(2) -0.0770(19) 0.4883(18) 0.055(4) Uani 0.175(2) 1 d D U P D 3
F9_25 F 0.3020(18) -0.0879(10) 0.5058(9) 0.081(5) Uani 0.175(2) 1 d D U P D 3
O1_26 O 0.3035(15) 0.0524(19) 0.9793(15) 0.024(6) Uani 0.118(3) 1 d D U P C 2
C1_26 C 0.2277(12) 0.0250(8) 1.0086(8) 0.036(4) Uani 0.118(3) 1 d D U P C 2
C2_26 C 0.2238(14) 0.0284(9) 1.0762(7) 0.044(4) Uani 0.118(3) 1 d D U P C 2
F1_26 F 0.3106(18) 0.0076(19) 1.0975(16) 0.045(5) Uani 0.118(3) 1 d D U P C 2
F2_26 F 0.1646(18) -0.0132(14) 1.1056(12) 0.048(5) Uani 0.118(3) 1 d D U P C 2
F3_26 F 0.1856(18) 0.0887(10) 1.0873(9) 0.067(4) Uani 0.118(3) 1 d D U P C 2
C3_26 C 0.1348(11) 0.0690(9) 0.9827(7) 0.042(4) Uani 0.118(3) 1 d D U P C 2
F4_26 F 0.1256(15) 0.0594(13) 0.9278(7) 0.066(4) Uani 0.118(3) 1 d D U P C 2
F5_26 F 0.133(3) 0.1345(10) 0.9813(18) 0.036(4) Uani 0.118(3) 1 d D U P C 2
F6_26 F 0.0589(11) 0.0500(12) 1.0184(8) 0.052(4) Uani 0.118(3) 1 d D U P C 2
C4_26 C 0.2407(14) -0.0500(8) 1.0010(8) 0.059(4) Uani 0.118(3) 1 d D U P C 2
F7_26 F 0.2989(16) -0.0608(12) 0.9534(9) 0.055(4) Uani 0.118(3) 1 d D U P C 2
F8_26 F 0.1617(15) -0.0785(12) 1.0057(13) 0.071(5) Uani 0.118(3) 1 d D U P C 2
F9_26 F 0.2921(17) -0.0870(10) 1.0449(9) 0.072(4) Uani 0.118(3) 1 d D U P C 2
O1_27 O 0.4062(13) 0.1081(11) 0.4184(6) 0.046(5) Uani 0.124(3) 1 d D U P D 2
C1_27 C 0.4430(10) 0.1289(8) 0.3646(7) 0.031(4) Uani 0.124(3) 1 d D U P D 2
C2_27 C 0.5237(11) 0.1727(8) 0.3641(8) 0.053(4) Uani 0.124(3) 1 d D U P D 2
F1_27 F 0.4847(16) 0.2334(8) 0.3768(11) 0.077(4) Uani 0.124(3) 1 d D U P D 2
F2_27 F 0.5741(13) 0.1751(9) 0.3119(7) 0.059(3) Uani 0.124(3) 1 d D U P D 2
F3_27 F 0.5822(10) 0.1456(10) 0.4066(7) 0.070(5) Uani 0.124(3) 1 d D U P D 2
C3_27 C 0.4855(13) 0.0653(9) 0.3358(8) 0.046(4) Uani 0.124(3) 1 d D U P D 2
F4_27 F 0.4201(18) 0.0238(13) 0.3430(11) 0.053(4) Uani 0.124(3) 1 d D U P D 2
F5_27 F 0.5695(10) 0.0393(8) 0.3596(8) 0.047(3) Uani 0.124(3) 1 d D U P D 2
F6_27 F 0.4935(14) 0.0836(10) 0.2775(6) 0.065(4) Uani 0.124(3) 1 d D U P D 2
C4_27 C 0.3526(12) 0.1683(10) 0.3326(7) 0.041(4) Uani 0.124(3) 1 d D U P D 2
F7_27 F 0.2914(14) 0.1263(11) 0.3275(9) 0.059(4) Uani 0.124(3) 1 d D U P D 2
F8_27 F 0.3794(15) 0.1968(10) 0.2795(7) 0.069(4) Uani 0.124(3) 1 d D U P D 2
F9_27 F 0.307(2) 0.2146(13) 0.3638(10) 0.049(4) Uani 0.124(3) 1 d D U P D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.0221(2) 0.0262(3) 0.0379(3) -0.0133(2) -0.0060(2) 0.0010(2)
Al1 0.0134(3) 0.0125(3) 0.0223(3) -0.0011(3) -0.0029(3) -0.0010(2)
Al2 0.0164(3) 0.0148(3) 0.0190(3) 0.0007(3) -0.0039(3) -0.0030(2)
Al3 0.0137(3) 0.0150(3) 0.0252(4) -0.0061(3) -0.0048(3) 0.0001(2)
Al4 0.0123(3) 0.0122(3) 0.0318(4) -0.0022(3) -0.0012(3) -0.0011(2)
F1 0.0159(9) 0.0147(9) 0.0282(10) -0.0048(8) -0.0007(7) 0.0014(7)
F2 0.0183(9) 0.0188(9) 0.0234(10) 0.0035(8) -0.0042(7) 0.0009(7)
F3 0.0155(6) 0.0150(6) 0.0342(8) -0.0048(6) -0.0018(6) 0.0037(5)
O1_3 0.0438(12) 0.0273(11) 0.0764(17) -0.0285(11) -0.0180(11) 0.0052(9)
C1_3 0.0273(13) 0.0201(12) 0.0455(16) -0.0117(11) -0.0073(11) 0.0002(10)
C2_3 0.0284(14) 0.0312(15) 0.064(2) -0.0161(14) -0.0032(13) -0.0003(12)
F1_3 0.0310(10) 0.0586(13) 0.0985(18) -0.0124(12) 0.0131(11) -0.0086(9)
F2_3 0.0461(11) 0.0302(9) 0.0830(15) -0.0221(10) 0.0017(10) 0.0100(8)
F3_3 0.0389(11) 0.0601(13) 0.0777(15) -0.0168(11) -0.0277(10) 0.0045(9)
C3_3 0.0313(15) 0.0342(16) 0.060(2) 0.0000(14) -0.0039(14) -0.0002(12)
F4_3 0.0299(10) 0.0563(13) 0.1074(19) 0.0058(13) 0.0048(11) 0.0007(9)
F5_3 0.0569(13) 0.0587(13) 0.0566(13) 0.0132(10) -0.0023(10) -0.0003(10)
F6_3 0.0628(13) 0.0333(10) 0.1000(18) -0.0040(11) -0.0287(12) -0.0208(9)
C4_3 0.055(2) 0.0336(16) 0.0513(19) -0.0047(14) -0.0102(16) -0.0083(14)
F7_3 0.0610(13) 0.0456(11) 0.0781(15) 0.0030(10) -0.0378(12) -0.0100(10)
F8_3 0.124(2) 0.0637(15) 0.0504(13) -0.0256(11) -0.0155(14) 0.0064(15)
F9_3 0.0738(16) 0.0595(14) 0.0729(16) 0.0197(12) -0.0023(12) -0.0198(12)
O1_4 0.0141(8) 0.0265(9) 0.0254(9) -0.0002(7) -0.0026(6) -0.0042(7)
C1_4 0.0146(10) 0.0212(12) 0.0275(12) -0.0044(9) -0.0002(9) -0.0032(9)
C2_4 0.0169(11) 0.0294(13) 0.0341(14) -0.0016(11) -0.0024(10) -0.0011(10)
F1_4 0.0397(9) 0.0283(9) 0.0491(10) -0.0108(7) -0.0002(8) 0.0068(7)
F2_4 0.0180(8) 0.0458(10) 0.0627(12) -0.0015(9) -0.0133(7) -0.0042(7)
F3_4 0.0304(8) 0.0412(10) 0.0390(9) 0.0085(7) -0.0044(7) -0.0009(7)
C3_4 0.0275(13) 0.0332(15) 0.0416(16) -0.0157(12) 0.0008(11) -0.0055(11)
F4_4 0.0418(10) 0.0433(11) 0.0762(14) -0.0324(10) -0.0056(10) 0.0112(8)
F5_4 0.0533(12) 0.0652(13) 0.0376(10) -0.0236(9) -0.0003(8) -0.0143(10)
F6_4 0.0409(10) 0.0446(11) 0.0733(14) -0.0312(10) 0.0014(9) -0.0185(8)
C4_4 0.0217(12) 0.0247(13) 0.0350(14) -0.0019(10) 0.0042(10) -0.0051(10)
F7_4 0.0425(10) 0.0296(9) 0.0515(11) 0.0082(8) 0.0039(8) -0.0011(7)
F8_4 0.0250(8) 0.0508(11) 0.0477(10) -0.0028(8) 0.0087(7) -0.0155(8)
F9_4 0.0429(10) 0.0428(10) 0.0292(8) -0.0075(7) 0.0046(7) -0.0117(8)
O1_5 0.031(5) 0.053(4) 0.026(3) 0.011(3) -0.005(3) -0.020(4)
C1_5 0.033(3) 0.031(3) 0.025(3) -0.002(2) 0.000(2) -0.003(2)
C2_5 0.044(3) 0.053(3) 0.039(3) -0.003(2) 0.010(2) -0.025(2)
F1_5 0.089(3) 0.056(2) 0.060(3) -0.0215(19) 0.019(2) -0.042(2)
F2_5 0.069(2) 0.074(4) 0.061(3) -0.013(2) 0.0354(19) -0.044(3)
F3_5 0.036(3) 0.102(4) 0.065(3) 0.010(3) -0.010(2) -0.028(3)
C3_5 0.048(3) 0.034(3) 0.071(3) -0.014(2) 0.016(3) -0.008(2)
F4_5 0.072(3) 0.035(3) 0.087(5) -0.018(3) 0.011(3) -0.015(3)
F5_5 0.055(3) 0.053(3) 0.127(5) -0.016(3) 0.018(3) 0.016(2)
F6_5 0.091(5) 0.081(4) 0.059(2) -0.039(2) 0.035(3) -0.029(3)
C4_5 0.049(3) 0.036(3) 0.024(2) 0.005(2) -0.001(2) -0.001(2)
F7_5 0.0479(18) 0.069(2) 0.0388(16) -0.0030(16) -0.0159(13) -0.0097(17)
F8_5 0.068(4) 0.048(3) 0.032(2) 0.0154(19) -0.002(2) -0.007(3)
F9_5 0.074(3) 0.041(3) 0.051(4) -0.013(2) -0.001(2) 0.016(2)
O1_6 0.015(2) 0.049(4) 0.108(6) 0.031(3) -0.011(3) -0.016(2)
C1_6 0.013(3) 0.020(3) 0.070(4) -0.001(3) -0.001(3) -0.006(2)
C2_6 0.032(3) 0.030(3) 0.077(4) -0.005(3) 0.000(3) -0.003(2)
F1_6 0.057(2) 0.0436(19) 0.083(3) -0.0134(17) 0.016(2) 0.0022(16)
F2_6 0.037(2) 0.058(3) 0.106(3) 0.003(3) 0.012(2) -0.027(2)
F3_6 0.0452(17) 0.045(2) 0.068(2) 0.0084(17) 0.0017(15) -0.0048(16)
C3_6 0.066(4) 0.026(3) 0.076(4) -0.008(3) 0.004(3) -0.008(3)
F4_6 0.087(3) 0.0435(19) 0.087(3) -0.0281(19) 0.022(2) -0.0037(18)
F5_6 0.091(3) 0.0207(15) 0.094(3) -0.0016(17) 0.009(2) 0.0040(16)
F6_6 0.111(3) 0.059(4) 0.107(6) -0.033(4) -0.019(4) -0.043(2)
C4_6 0.021(3) 0.034(4) 0.072(4) -0.006(3) -0.006(3) -0.001(3)
F7_6 0.0462(19) 0.054(2) 0.067(2) 0.0030(18) -0.0124(15) -0.0047(17)
F8_6 0.0163(15) 0.063(3) 0.100(4) -0.019(2) -0.0115(19) 0.0012(15)
F9_6 0.053(2) 0.0203(15) 0.104(3) 0.0011(17) -0.025(2) 0.0009(14)
O1_7 0.0385(12) 0.0615(15) 0.0362(12) 0.0110(11) -0.0023(9) 0.0092(11)
C1_7 0.0337(14) 0.0235(13) 0.0306(14) 0.0017(10) -0.0029(11) 0.0009(11)
C2_7 0.055(2) 0.0247(15) 0.055(2) 0.0013(13) -0.0188(16) 0.0042(13)
F1_7 0.0785(16) 0.0269(10) 0.120(2) -0.0189(12) -0.0334(15) -0.0006(10)
F2_7 0.0864(17) 0.0592(14) 0.0559(13) 0.0289(11) -0.0211(12) -0.0073(12)
F3_7 0.0528(12) 0.0422(11) 0.0827(16) -0.0099(11) -0.0189(11) 0.0206(9)
C3_7 0.0348(16) 0.0405(18) 0.070(2) -0.0199(16) -0.0021(15) -0.0039(13)
F4_7 0.0515(13) 0.0278(10) 0.163(3) -0.0195(13) -0.0143(15) -0.0040(9)
F5_7 0.0397(11) 0.0644(14) 0.0777(15) -0.0224(12) -0.0153(10) -0.0051(10)
F6_7 0.0606(14) 0.110(2) 0.0697(15) -0.0566(15) 0.0022(12) -0.0113(14)
C4_7 0.0389(16) 0.0304(15) 0.0439(17) -0.0042(12) -0.0020(13) -0.0069(12)
F7_7 0.0316(9) 0.0365(10) 0.0826(15) -0.0138(10) 0.0001(9) 0.0029(8)
F8_7 0.0527(12) 0.0698(14) 0.0532(12) 0.0064(10) 0.0060(10) -0.0256(11)
F9_7 0.0426(11) 0.0595(13) 0.0645(13) -0.0184(10) -0.0189(9) -0.0036(9)
O1_8 0.0248(9) 0.0251(10) 0.0536(12) -0.0218(9) -0.0049(8) -0.0020(7)
C1_8 0.0247(12) 0.0169(11) 0.0381(14) -0.0114(10) -0.0055(10) -0.0022(9)
C2_8 0.0381(15) 0.0202(13) 0.0401(15) -0.0067(11) -0.0066(12) -0.0029(11)
F1_8 0.0584(12) 0.0370(10) 0.0399(10) 0.0001(8) -0.0069(8) -0.0111(9)
F2_8 0.0500(11) 0.0221(8) 0.0521(11) -0.0113(7) -0.0069(8) 0.0085(7)
F3_8 0.0388(9) 0.0362(9) 0.0540(11) -0.0096(8) -0.0198(8) -0.0023(7)
C3_8 0.0317(14) 0.0235(13) 0.0435(16) -0.0058(11) -0.0063(12) -0.0011(11)
F4_8 0.0472(11) 0.0299(9) 0.0613(12) 0.0096(8) -0.0023(9) 0.0013(8)
F5_8 0.0304(9) 0.0401(10) 0.0520(11) -0.0118(8) 0.0028(8) -0.0079(7)
F6_8 0.0512(11) 0.0418(10) 0.0349(9) -0.0127(8) -0.0058(8) -0.0046(8)
C4_8 0.0325(14) 0.0294(14) 0.0455(16) -0.0132(12) -0.0071(12) -0.0088(11)
F7_8 0.0335(9) 0.0491(11) 0.0596(12) -0.0100(9) -0.0181(8) -0.0065(8)
F8_8 0.0525(11) 0.0327(9) 0.0593(12) -0.0213(8) -0.0060(9) -0.0175(8)
F9_8 0.0377(10) 0.0504(11) 0.0539(11) -0.0201(9) 0.0051(8) -0.0213(8)
O1_9 0.0493(12) 0.0212(9) 0.0269(10) -0.0051(7) -0.0012(8) -0.0148(8)
C1_9 0.0278(13) 0.0206(12) 0.0297(13) -0.0058(10) -0.0009(10) -0.0083(10)
C2_9 0.0251(13) 0.0287(13) 0.0357(14) -0.0114(11) -0.0022(11) -0.0050(10)
F1_9 0.0243(8) 0.0473(10) 0.0512(11) -0.0089(8) -0.0095(7) -0.0059(7)
F2_9 0.0572(12) 0.0361(9) 0.0474(11) -0.0228(8) -0.0097(9) -0.0063(8)
F3_9 0.0314(8) 0.0412(9) 0.0283(8) -0.0068(7) 0.0010(6) -0.0074(7)
C3_9 0.0351(15) 0.0377(16) 0.0415(16) -0.0039(13) -0.0083(12) -0.0048(12)
F4_9 0.0490(11) 0.0607(13) 0.0492(11) 0.0008(9) -0.0243(9) -0.0128(10)
F5_9 0.0269(9) 0.0667(13) 0.0556(12) -0.0063(10) 0.0001(8) 0.0017(9)
F6_9 0.0607(13) 0.0290(9) 0.0723(14) -0.0072(9) -0.0136(11) 0.0054(9)
C4_9 0.0448(17) 0.0296(15) 0.0419(16) -0.0047(12) 0.0049(13) -0.0174(13)
F7_9 0.0766(14) 0.0397(10) 0.0376(10) 0.0035(8) 0.0035(9) -0.0283(10)
F8_9 0.0577(12) 0.0439(11) 0.0626(13) -0.0076(9) -0.0004(10) -0.0349(9)
F9_9 0.0471(11) 0.0532(12) 0.0662(14) -0.0045(10) 0.0293(10) -0.0089(9)
O1_10 0.0261(9) 0.0264(9) 0.0189(8) 0.0024(7) -0.0046(7) -0.0069(7)
C1_10 0.0243(12) 0.0219(12) 0.0191(11) 0.0020(9) -0.0051(9) -0.0026(9)
C2_10 0.0355(14) 0.0264(13) 0.0259(13) -0.0012(10) -0.0069(11) -0.0032(11)
F1_10 0.0451(10) 0.0412(10) 0.0353(9) -0.0045(7) -0.0071(7) -0.0207(8)
F2_10 0.0540(11) 0.0368(9) 0.0280(8) -0.0104(7) -0.0046(7) -0.0055(8)
F3_10 0.0583(12) 0.0227(8) 0.0534(11) -0.0001(8) -0.0220(9) 0.0030(8)
C3_10 0.0332(14) 0.0335(14) 0.0232(13) 0.0040(11) -0.0033(10) -0.0061(11)
F4_10 0.0424(10) 0.0486(10) 0.0319(9) 0.0034(7) -0.0048(7) -0.0251(8)
F5_10 0.0315(9) 0.0512(11) 0.0377(9) 0.0030(8) 0.0017(7) 0.0034(8)
F6_10 0.0423(9) 0.0461(10) 0.0204(8) 0.0087(7) -0.0033(7) -0.0105(8)
C4_10 0.0325(14) 0.0272(13) 0.0264(13) 0.0009(10) -0.0081(10) 0.0011(11)
F7_10 0.0547(11) 0.0229(8) 0.0457(10) 0.0003(7) -0.0135(8) 0.0018(7)
F8_10 0.0388(9) 0.0387(9) 0.0311(8) 0.0017(7) -0.0163(7) 0.0025(7)
F9_10 0.0299(9) 0.0486(10) 0.0383(9) -0.0003(8) -0.0022(7) 0.0050(7)
O1_11 0.0177(14) 0.0265(17) 0.0263(19) 0.0009(14) -0.0018(14) -0.0080(13)
C1_11 0.0177(14) 0.0228(14) 0.0238(14) -0.0011(12) -0.0042(11) -0.0073(11)
C2_11 0.0192(14) 0.0361(17) 0.0364(17) 0.0024(13) -0.0010(12) 0.0000(12)
F1_11 0.0462(12) 0.0333(12) 0.0451(14) -0.0142(10) -0.0013(10) 0.0075(10)
F2_11 0.0177(9) 0.0683(17) 0.0533(16) -0.0004(12) 0.0022(10) -0.0036(10)
F3_11 0.0371(17) 0.0450(15) 0.045(2) 0.0121(13) -0.0018(14) 0.0148(12)
C3_11 0.0464(19) 0.045(2) 0.0297(16) -0.0047(14) -0.0085(14) -0.0271(16)
F4_11 0.077(2) 0.0396(13) 0.0486(14) -0.0210(10) 0.0006(14) -0.0239(14)
F5_11 0.0559(14) 0.0733(18) 0.0363(11) 0.0014(11) -0.0244(10) -0.0333(13)
F6_11 0.0606(17) 0.0579(18) 0.0574(16) -0.0040(13) -0.0050(14) -0.0458(15)
C4_11 0.0239(14) 0.0245(14) 0.0261(14) -0.0035(11) -0.0031(11) -0.0054(11)
F7_11 0.0548(13) 0.0242(10) 0.0364(12) -0.0005(9) -0.0074(10) 0.0034(9)
F8_11 0.0315(15) 0.0471(14) 0.0259(13) 0.0059(10) -0.0002(10) -0.0107(11)
F9_11 0.0332(12) 0.0427(15) 0.0285(12) -0.0001(11) -0.0123(10) -0.0144(10)
O1_1 0.0350(18) 0.0133(12) 0.0256(13) -0.0084(11) -0.0041(12) -0.0016(11)
C1_1 0.0249(14) 0.0168(14) 0.0223(14) -0.0070(11) -0.0028(11) -0.0007(11)
C2_1 0.0296(15) 0.0272(15) 0.0351(16) -0.0123(12) -0.0039(12) 0.0020(12)
F1_1 0.0314(11) 0.0429(18) 0.0619(18) -0.0197(14) 0.0120(11) -0.0111(10)
F2_1 0.0424(12) 0.0228(9) 0.0469(12) -0.0121(8) -0.0037(9) 0.0118(9)
F3_1 0.0394(12) 0.0480(13) 0.0486(12) -0.0187(10) -0.0243(10) 0.0105(9)
C3_1 0.0366(17) 0.0209(15) 0.0454(18) -0.0086(13) 0.0064(14) -0.0061(13)
F4_1 0.0351(12) 0.0360(12) 0.094(2) -0.0137(12) 0.0247(12) -0.0077(9)
F5_1 0.0815(16) 0.0224(10) 0.0314(11) 0.0000(8) 0.0055(10) -0.0084(10)
F6_1 0.0551(13) 0.0281(10) 0.0675(15) -0.0166(10) 0.0044(11) -0.0203(9)
C4_1 0.0463(18) 0.0229(14) 0.0312(16) -0.0103(12) -0.0137(13) 0.0005(13)
F7_1 0.0483(12) 0.0460(14) 0.0649(16) -0.0186(13) -0.0351(11) 0.0063(12)
F8_1 0.0754(15) 0.0271(10) 0.0314(10) -0.0162(8) -0.0180(10) 0.0035(10)
F9_1 0.0847(17) 0.0249(10) 0.0237(9) -0.0013(8) -0.0078(10) -0.0065(10)
O1_2 0.0236(13) 0.0282(11) 0.0248(11) -0.0004(8) -0.0087(9) -0.0060(10)
C1_2 0.0217(15) 0.0234(15) 0.0221(14) -0.0024(12) -0.0017(12) -0.0034(12)
C2_2 0.0281(16) 0.0281(16) 0.0256(16) -0.0049(13) -0.0033(13) 0.0010(13)
F1_2 0.0233(10) 0.0395(11) 0.0340(12) -0.0057(10) -0.0068(9) -0.0026(8)
F2_2 0.0406(12) 0.0372(11) 0.0315(11) 0.0004(8) -0.0139(9) 0.0039(10)
F3_2 0.0409(14) 0.0395(15) 0.0403(17) -0.0187(14) -0.0073(13) 0.0125(11)
C3_2 0.0335(17) 0.0365(17) 0.0367(18) 0.0004(14) -0.0025(14) -0.0110(14)
F4_2 0.0298(11) 0.0549(14) 0.0532(14) 0.0070(11) -0.0068(10) -0.0207(9)
F5_2 0.0622(14) 0.0284(10) 0.0481(14) 0.0019(10) -0.0092(11) -0.0194(9)
F6_2 0.0556(14) 0.0624(15) 0.0306(11) 0.0055(10) 0.0052(9) -0.0232(11)
C4_2 0.0200(15) 0.0348(18) 0.0354(18) -0.0102(14) -0.0002(13) 0.0017(13)
F7_2 0.0243(10) 0.0462(12) 0.0504(14) -0.0168(12) 0.0018(10) 0.0065(8)
F8_2 0.0431(13) 0.0523(13) 0.0343(11) -0.0215(9) -0.0039(9) 0.0024(10)
F9_2 0.0417(12) 0.0238(11) 0.0451(16) -0.0075(10) 0.0043(11) -0.0068(9)
O1_12 0.015(3) 0.028(4) 0.023(3) -0.008(3) -0.005(2) -0.007(2)
C1_12 0.012(3) 0.026(3) 0.026(3) -0.007(2) -0.001(2) -0.004(2)
C2_12 0.024(3) 0.025(3) 0.033(3) -0.009(2) -0.003(2) -0.009(2)
F1_12 0.060(2) 0.056(2) 0.0427(19) -0.0046(16) -0.0320(19) -0.019(2)
F2_12 0.041(2) 0.027(2) 0.060(3) -0.003(2) -0.009(2) -0.0194(19)
F3_12 0.041(2) 0.040(2) 0.067(3) -0.028(2) 0.009(2) -0.0030(17)
C3_12 0.069(5) 0.084(5) 0.035(3) 0.010(3) -0.012(3) -0.058(4)
F4_12 0.102(5) 0.139(6) 0.026(3) 0.016(3) -0.023(3) -0.094(5)
F5_12 0.076(3) 0.060(3) 0.108(4) 0.048(2) -0.057(3) -0.022(2)
F6_12 0.095(5) 0.120(5) 0.044(3) 0.012(4) -0.002(3) -0.085(4)
C4_12 0.020(3) 0.040(3) 0.105(5) -0.040(3) 0.009(3) -0.011(2)
F7_12 0.052(3) 0.091(4) 0.125(4) -0.085(4) 0.046(3) -0.037(3)
F8_12 0.016(2) 0.067(5) 0.134(4) -0.057(3) 0.022(3) -0.018(3)
F9_12 0.032(2) 0.028(2) 0.131(4) -0.016(2) -0.024(2) 0.0111(18)
C1_13 0.0269(13) 0.0264(13) 0.0359(14) -0.0105(11) -0.0025(11) -0.0043(10)
C2_13 0.0294(13) 0.0297(13) 0.0267(13) -0.0051(10) -0.0055(10) -0.0123(10)
C3_13 0.0263(13) 0.0229(13) 0.0428(16) 0.0001(11) -0.0031(11) -0.0049(10)
C4_13 0.0397(15) 0.0253(13) 0.0388(15) -0.0117(12) 0.0102(12) -0.0107(11)
C5_13 0.0435(16) 0.0344(15) 0.0259(13) -0.0061(11) -0.0030(11) -0.0175(12)
C6_13 0.0292(14) 0.0315(14) 0.0370(15) -0.0042(11) -0.0090(11) -0.0035(11)
F1_13 0.0473(11) 0.0489(11) 0.0588(12) -0.0293(10) -0.0131(9) 0.0120(9)
F2_13 0.0462(10) 0.0395(9) 0.0349(9) -0.0094(7) -0.0160(7) -0.0098(8)
C1_14 0.0245(12) 0.0203(12) 0.0433(15) -0.0077(11) 0.0006(11) -0.0058(10)
C2_14 0.0301(13) 0.0287(13) 0.0278(13) -0.0114(10) 0.0003(10) -0.0087(10)
C3_14 0.0282(14) 0.0304(14) 0.0464(16) -0.0108(12) -0.0068(12) 0.0010(11)
C4_14 0.0331(15) 0.0434(17) 0.0513(18) -0.0269(14) 0.0122(13) -0.0087(13)
C5_14 0.0542(19) 0.0499(19) 0.0302(15) -0.0102(13) 0.0047(13) -0.0256(15)
C6_14 0.0472(17) 0.0291(15) 0.0413(16) 0.0039(12) -0.0125(13) -0.0148(13)
F1_14 0.0321(9) 0.0323(9) 0.0833(15) -0.0226(9) -0.0060(9) 0.0064(7)
F2_14 0.0473(10) 0.0450(10) 0.0321(9) -0.0174(8) 0.0000(7) -0.0055(8)
C1_15 0.0251(12) 0.0328(14) 0.0282(13) -0.0101(11) -0.0037(10) -0.0056(10)
C2_15 0.0253(12) 0.0251(12) 0.0275(13) -0.0070(10) -0.0063(10) -0.0012(10)
C3_15 0.0261(13) 0.0420(16) 0.0268(13) -0.0112(11) -0.0019(10) -0.0032(11)
C4_15 0.0329(15) 0.0416(16) 0.0413(16) -0.0217(13) -0.0086(12) 0.0056(12)
C5_15 0.0458(17) 0.0279(15) 0.0549(19) -0.0122(13) -0.0204(14) 0.0025(13)
C6_15 0.0455(17) 0.0341(15) 0.0388(16) 0.0014(12) -0.0125(13) -0.0149(13)
F1_15 0.0260(8) 0.0490(10) 0.0329(9) -0.0116(7) 0.0028(6) -0.0086(7)
F2_15 0.0255(8) 0.0257(8) 0.0437(9) -0.0029(7) -0.0074(7) -0.0008(6)
C1_16 0.0207(12) 0.0340(14) 0.0374(15) -0.0186(12) -0.0024(10) -0.0037(10)
C2_16 0.0220(12) 0.0270(13) 0.0270(13) -0.0073(10) -0.0044(9) -0.0063(10)
C3_16 0.0266(13) 0.0350(14) 0.0261(13) -0.0099(11) -0.0038(10) 0.0009(11)
C4_16 0.0426(16) 0.0265(14) 0.0364(15) -0.0092(11) -0.0148(12) 0.0001(12)
C5_16 0.0412(16) 0.0376(15) 0.0342(15) -0.0008(12) -0.0093(12) -0.0163(13)
C6_16 0.0279(14) 0.0512(18) 0.0360(15) -0.0122(13) 0.0019(12) -0.0145(13)
F1_16 0.0259(8) 0.0390(9) 0.0589(11) -0.0264(8) 0.0060(7) -0.0034(7)
F2_16 0.0279(8) 0.0300(8) 0.0356(8) -0.0068(7) -0.0013(6) -0.0083(6)
C1 0.0218(13) 0.0392(16) 0.0364(15) -0.0046(12) -0.0084(11) 0.0011(11)
C2 0.0287(13) 0.0316(14) 0.0308(14) -0.0066(11) -0.0108(11) -0.0041(11)
C3 0.0288(13) 0.0309(14) 0.0255(13) -0.0065(11) -0.0056(10) -0.0026(11)
C4 0.0286(13) 0.0308(14) 0.0304(14) -0.0020(11) -0.0096(11) -0.0086(11)
C5 0.0395(16) 0.0246(13) 0.0374(15) -0.0053(11) -0.0120(12) -0.0053(11)
C6 0.0347(15) 0.0271(14) 0.0386(16) -0.0061(12) -0.0064(12) 0.0049(11)
C7 0.0229(14) 0.059(2) 0.062(2) -0.0150(17) -0.0094(14) -0.0013(14)
C8 0.0409(17) 0.0477(19) 0.0465(18) -0.0206(15) -0.0114(14) -0.0123(14)
C9 0.0392(16) 0.0474(18) 0.0332(15) -0.0144(13) 0.0012(13) -0.0035(14)
C10 0.0344(16) 0.0459(18) 0.0474(18) -0.0053(14) -0.0050(13) -0.0146(14)
C11 0.059(2) 0.0330(17) 0.060(2) -0.0183(15) -0.0061(17) -0.0134(15)
C12 0.051(2) 0.0370(18) 0.069(2) -0.0155(17) 0.0043(18) 0.0095(15)
O1_18 0.013(5) 0.026(7) 0.026(7) 0.001(5) 0.002(5) -0.002(4)
C1_18 0.019(5) 0.023(5) 0.027(5) 0.000(4) -0.004(4) -0.007(4)
C2_18 0.019(5) 0.045(5) 0.086(6) -0.014(5) -0.017(5) 0.009(4)
F1_18 0.039(5) 0.101(8) 0.073(5) 0.006(5) -0.034(4) -0.004(5)
F2_18 0.022(5) 0.078(10) 0.118(7) -0.053(7) 0.015(5) -0.008(6)
F3_18 0.065(7) 0.041(5) 0.110(9) -0.030(6) 0.001(6) 0.020(4)
C3_18 0.051(6) 0.066(7) 0.029(5) 0.006(4) -0.007(5) -0.036(5)
F4_18 0.053(5) 0.122(9) 0.039(7) 0.042(6) -0.023(5) -0.034(5)
F5_18 0.123(11) 0.109(7) 0.044(6) -0.035(5) 0.029(6) -0.081(6)
F6_18 0.090(7) 0.100(6) 0.040(5) 0.012(5) -0.009(7) -0.067(6)
C4_18 0.033(6) 0.031(6) 0.041(6) -0.003(5) -0.010(6) -0.006(4)
F7_18 0.073(4) 0.040(5) 0.067(7) -0.025(6) -0.016(6) 0.020(4)
F8_18 0.054(5) 0.059(7) 0.090(7) -0.034(5) 0.005(5) -0.031(5)
F9_18 0.075(7) 0.049(5) 0.038(4) -0.008(3) -0.015(4) -0.023(5)
O1_19 0.018(6) 0.057(8) 0.023(5) 0.022(5) 0.000(5) 0.003(5)
C1_19 0.031(5) 0.045(5) 0.024(5) 0.013(4) 0.002(4) -0.027(4)
C2_19 0.049(5) 0.038(5) 0.044(4) 0.004(3) -0.007(4) -0.016(4)
F1_19 0.048(3) 0.052(4) 0.060(3) -0.008(3) -0.024(3) -0.013(3)
F2_19 0.076(7) 0.059(5) 0.049(3) -0.027(3) 0.008(4) -0.017(5)
F3_19 0.053(4) 0.035(4) 0.099(8) 0.014(4) 0.003(5) -0.006(3)
C3_19 0.046(5) 0.099(7) 0.046(5) -0.012(5) 0.013(4) -0.043(4)
F4_19 0.046(6) 0.129(8) 0.060(6) -0.009(6) -0.009(4) -0.054(6)
F5_19 0.041(4) 0.104(6) 0.072(6) -0.011(4) 0.000(3) -0.005(4)
F6_19 0.073(5) 0.093(7) 0.058(4) -0.015(4) 0.035(3) -0.053(6)
C4_19 0.084(6) 0.039(5) 0.028(4) 0.004(4) 0.003(4) -0.026(4)
F7_19 0.129(6) 0.053(4) 0.045(4) -0.016(3) 0.006(4) -0.046(4)
F8_19 0.097(10) 0.046(5) 0.025(3) 0.011(3) 0.004(4) -0.014(6)
F9_19 0.076(4) 0.039(5) 0.030(5) 0.004(4) -0.006(4) 0.009(4)
O1_22 0.022(12) 0.025(10) 0.043(11) -0.003(9) -0.003(9) -0.008(9)
C1_22 0.018(7) 0.018(7) 0.047(8) -0.002(6) 0.004(6) -0.008(6)
C2_22 0.032(6) 0.048(7) 0.067(8) -0.020(6) -0.015(6) -0.003(6)
F1_22 0.025(8) 0.080(16) 0.096(13) -0.008(10) 0.004(9) -0.005(9)
F2_22 0.043(11) 0.093(11) 0.15(2) -0.076(14) -0.018(12) -0.022(10)
F3_22 0.060(8) 0.072(8) 0.075(8) -0.004(8) -0.026(7) 0.003(8)
C3_22 0.045(8) 0.078(12) 0.042(10) 0.010(8) 0.014(7) -0.018(9)
F4_22 0.035(7) 0.054(10) 0.056(8) -0.017(8) 0.026(6) -0.016(7)
F5_22 0.088(16) 0.080(12) 0.094(19) 0.038(10) 0.038(15) -0.017(10)
F6_22 0.044(11) 0.139(19) 0.044(9) -0.011(11) 0.010(8) -0.013(13)
C4_22 0.046(9) 0.028(8) 0.047(9) 0.000(6) 0.004(6) 0.007(7)
F7_22 0.062(7) 0.064(9) 0.058(8) -0.003(7) -0.014(7) 0.007(7)
F8_22 0.051(8) 0.031(6) 0.072(8) -0.015(6) -0.001(7) 0.016(7)
F9_22 0.064(6) 0.038(6) 0.056(6) 0.005(6) 0.010(6) -0.003(6)
O1_23 0.016(4) 0.018(4) 0.025(4) -0.016(4) 0.005(3) 0.000(3)
C1_23 0.021(6) 0.021(6) 0.045(5) -0.003(4) 0.004(5) -0.008(5)
C2_23 0.026(7) 0.031(7) 0.073(7) 0.009(5) -0.013(5) -0.011(5)
F1_23 0.074(6) 0.030(4) 0.126(7) -0.007(4) -0.014(5) 0.005(4)
F2_23 0.023(4) 0.058(6) 0.103(8) 0.000(5) -0.021(4) -0.015(4)
F3_23 0.030(3) 0.066(5) 0.083(5) 0.039(4) -0.008(3) -0.007(4)
C3_23 0.066(7) 0.034(6) 0.059(6) -0.020(5) 0.007(6) -0.005(5)
F4_23 0.092(6) 0.049(5) 0.097(7) -0.015(5) 0.013(5) 0.034(4)
F5_23 0.088(7) 0.162(10) 0.048(4) -0.045(5) 0.001(4) -0.038(7)
F6_23 0.104(5) 0.058(7) 0.087(9) -0.031(6) -0.008(6) -0.042(4)
C4_23 0.036(6) 0.032(6) 0.056(6) -0.005(4) 0.012(6) -0.010(5)
F7_23 0.049(4) 0.043(4) 0.062(4) 0.014(3) 0.005(3) -0.017(3)
F8_23 0.034(4) 0.062(7) 0.079(5) -0.003(6) 0.028(3) -0.010(4)
F9_23 0.094(7) 0.079(5) 0.081(5) -0.043(5) 0.009(5) -0.025(5)
O1_25 0.015(5) 0.037(7) 0.055(8) -0.007(7) -0.005(5) -0.005(4)
C1_25 0.018(6) 0.033(6) 0.041(6) -0.011(5) -0.002(5) -0.010(5)
C2_25 0.082(7) 0.091(7) 0.042(6) -0.006(5) 0.003(6) -0.051(6)
F1_25 0.097(8) 0.105(6) 0.045(6) 0.016(5) -0.011(7) -0.049(7)
F2_25 0.064(7) 0.086(10) 0.098(11) 0.008(8) 0.033(7) -0.038(7)
F3_25 0.141(13) 0.117(8) 0.054(8) -0.037(7) 0.039(8) -0.063(9)
C3_25 0.024(6) 0.040(6) 0.099(7) -0.013(5) -0.016(6) 0.008(5)
F4_25 0.039(6) 0.036(5) 0.120(7) 0.015(5) -0.011(6) 0.010(5)
F5_25 0.044(7) 0.055(6) 0.132(8) -0.042(6) 0.017(7) 0.003(5)
F6_25 0.016(6) 0.150(17) 0.137(17) -0.022(13) -0.020(9) -0.013(7)
C4_25 0.037(7) 0.041(7) 0.053(7) -0.015(6) 0.001(6) -0.005(5)
F7_25 0.056(7) 0.050(6) 0.045(6) -0.019(5) 0.002(5) 0.003(6)
F8_25 0.060(6) 0.039(7) 0.071(7) -0.014(6) 0.003(6) -0.017(6)
F9_25 0.093(7) 0.044(6) 0.097(11) -0.012(9) -0.019(9) 0.026(6)
O1_26 0.015(8) 0.035(11) 0.017(10) 0.003(9) -0.009(8) 0.004(8)
C1_26 0.024(7) 0.040(7) 0.037(7) 0.005(6) 0.002(6) -0.001(6)
C2_26 0.032(7) 0.054(8) 0.039(7) 0.008(7) 0.003(6) -0.002(7)
F1_26 0.038(6) 0.056(9) 0.036(8) 0.010(8) -0.004(6) -0.010(7)
F2_26 0.032(8) 0.072(8) 0.032(8) 0.016(7) -0.003(7) -0.012(7)
F3_26 0.082(8) 0.059(7) 0.051(8) -0.008(7) -0.001(8) 0.008(7)
C3_26 0.020(7) 0.057(8) 0.054(8) -0.026(7) -0.014(6) -0.003(6)
F4_26 0.075(8) 0.086(8) 0.044(6) -0.010(7) -0.018(6) -0.024(8)
F5_26 0.028(8) 0.048(6) 0.032(8) -0.010(6) -0.007(7) 0.006(6)
F6_26 0.019(5) 0.087(8) 0.059(8) -0.031(7) -0.005(6) -0.010(6)
C4_26 0.064(9) 0.046(8) 0.065(9) -0.003(7) 0.010(7) -0.015(6)
F7_26 0.073(9) 0.044(7) 0.054(6) -0.021(6) 0.006(7) -0.018(8)
F8_26 0.079(8) 0.058(8) 0.082(9) -0.013(8) 0.021(7) -0.037(7)
F9_26 0.087(8) 0.041(7) 0.072(8) 0.009(7) 0.008(7) 0.012(7)
O1_27 0.018(8) 0.072(11) 0.035(7) 0.015(7) -0.010(6) 0.006(8)
C1_27 0.023(7) 0.033(7) 0.035(8) -0.002(6) -0.004(6) 0.001(5)
C2_27 0.039(8) 0.059(8) 0.066(8) -0.018(8) 0.002(6) -0.018(7)
F1_27 0.090(8) 0.052(6) 0.095(9) -0.021(7) 0.005(8) -0.026(6)
F2_27 0.042(6) 0.060(6) 0.071(6) 0.004(6) 0.008(6) -0.015(5)
F3_27 0.030(7) 0.123(13) 0.074(9) -0.055(9) -0.011(7) -0.011(8)
C3_27 0.033(8) 0.047(8) 0.060(8) -0.017(7) 0.005(7) -0.006(6)
F4_27 0.044(7) 0.047(7) 0.074(10) -0.031(7) 0.008(7) -0.010(6)
F5_27 0.030(5) 0.050(7) 0.057(7) -0.013(7) 0.012(6) 0.005(5)
F6_27 0.052(7) 0.100(8) 0.052(6) -0.039(6) 0.000(6) -0.010(7)
C4_27 0.036(8) 0.047(8) 0.033(8) 0.005(6) -0.004(7) 0.002(6)
F7_27 0.047(7) 0.078(7) 0.054(9) -0.010(7) -0.018(7) -0.011(6)
F8_27 0.061(8) 0.079(8) 0.045(6) 0.026(6) -0.001(6) 0.012(7)
F9_27 0.044(7) 0.039(7) 0.051(9) 0.007(7) -0.004(7) 0.014(6)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 F2_13 2.3596(16) . ?
Ca1 F2_15 2.4304(16) . ?
Ca1 F1_16 2.4496(18) . ?
Ca1 F2_14 2.4576(18) . ?
Ca1 F1_15 2.5324(18) . ?
Ca1 F2_16 2.5644(16) . ?
Ca1 C1 2.815(3) . ?
Ca1 C2 2.846(3) . ?
Ca1 C6 2.859(3) . ?
Ca1 C3 2.893(3) . ?
Ca1 C5 2.898(3) . ?
Ca1 C4 2.915(3) . ?
Al1 O1_5 1.682(6) . ?
Al1 O1_4 1.6984(17) . ?
Al1 O1_19 1.700(10) . ?
Al1 O1_8 1.7034(19) . ?
Al1 F3 1.7637(14) . ?
Al2 O1_26 1.681(14) . ?
Al2 O1_9 1.7037(19) . ?
Al2 O1_11 1.705(3) . ?
Al2 O1_10 1.7066(18) . ?
Al2 F2 1.7684(7) . ?
Al3 O1_27 1.572(11) . ?
Al3 O1_22 1.684(13) . ?
Al3 O1_12 1.688(5) . ?
Al3 O1_18 1.697(12) . ?
Al3 O1_1 1.700(2) . ?
Al3 O1_2 1.735(2) . ?
Al3 F1 1.7671(7) . ?
Al3 O1_25 1.769(9) . ?
Al4 O1_7 1.679(2) . ?
Al4 O1_6 1.679(5) . ?
Al4 O1_3 1.703(2) . ?
Al4 O1_23 1.705(10) . ?
Al4 F3 1.7650(14) . ?
O1_3 C1_3 1.344(3) . ?
C1_3 C2_3 1.546(4) . ?
C1_3 C4_3 1.549(4) . ?
C1_3 C3_3 1.567(4) . ?
C2_3 F2_3 1.330(3) . ?
C2_3 F1_3 1.331(4) . ?
C2_3 F3_3 1.332(4) . ?
C3_3 F5_3 1.321(4) . ?
C3_3 F4_3 1.323(4) . ?
C3_3 F6_3 1.326(4) . ?
C4_3 F9_3 1.325(4) . ?
C4_3 F7_3 1.328(4) . ?
C4_3 F8_3 1.329(4) . ?
O1_4 C1_4 1.358(3) . ?
C1_4 C3_4 1.547(3) . ?
C1_4 C2_4 1.552(3) . ?
C1_4 C4_4 1.558(3) . ?
C2_4 F3_4 1.323(3) . ?
C2_4 F2_4 1.326(3) . ?
C2_4 F1_4 1.337(3) . ?
C3_4 F4_4 1.318(3) . ?
C3_4 F6_4 1.326(3) . ?
C3_4 F5_4 1.342(3) . ?
C4_4 F9_4 1.316(3) . ?
C4_4 F8_4 1.329(3) . ?
C4_4 F7_4 1.343(3) . ?
O1_5 C1_5 1.357(8) . ?
C1_5 C3_5 1.542(7) . ?
C1_5 C2_5 1.552(8) . ?
C1_5 C4_5 1.552(7) . ?
C2_5 F1_5 1.310(6) . ?
C2_5 F2_5 1.329(6) . ?
C2_5 F3_5 1.371(8) . ?
C3_5 F6_5 1.323(8) . ?
C3_5 F4_5 1.334(9) . ?
C3_5 F5_5 1.341(7) . ?
C4_5 F9_5 1.319(7) . ?
C4_5 F8_5 1.332(8) . ?
C4_5 F7_5 1.332(6) . ?
O1_6 C1_6 1.352(6) . ?
C1_6 C3_6 1.532(7) . ?
C1_6 C2_6 1.543(8) . ?
C1_6 C4_6 1.555(7) . ?
C2_6 F3_6 1.318(7) . ?
C2_6 F1_6 1.333(7) . ?
C2_6 F2_6 1.336(7) . ?
C3_6 F5_6 1.320(8) . ?
C3_6 F6_6 1.325(8) . ?
C3_6 F4_6 1.342(8) . ?
C4_6 F7_6 1.313(7) . ?
C4_6 F9_6 1.322(7) . ?
C4_6 F8_6 1.325(7) . ?
O1_7 C1_7 1.349(3) . ?
C1_7 C3_7 1.543(4) . ?
C1_7 C2_7 1.551(4) . ?
C1_7 C4_7 1.555(4) . ?
C2_7 F3_7 1.316(4) . ?
C2_7 F2_7 1.325(4) . ?
C2_7 F1_7 1.326(4) . ?
C3_7 F4_7 1.319(4) . ?
C3_7 F5_7 1.330(4) . ?
C3_7 F6_7 1.335(4) . ?
C4_7 F8_7 1.317(4) . ?
C4_7 F7_7 1.327(3) . ?
C4_7 F9_7 1.332(4) . ?
O1_8 C1_8 1.356(3) . ?
C1_8 C2_8 1.551(4) . ?
C1_8 C3_8 1.551(4) . ?
C1_8 C4_8 1.560(3) . ?
C2_8 F2_8 1.329(3) . ?
C2_8 F1_8 1.334(3) . ?
C2_8 F3_8 1.337(3) . ?
C3_8 F4_8 1.328(3) . ?
C3_8 F5_8 1.331(3) . ?
C3_8 F6_8 1.335(3) . ?
C4_8 F9_8 1.316(3) . ?
C4_8 F7_8 1.328(3) . ?
C4_8 F8_8 1.342(3) . ?
O1_9 C1_9 1.355(3) . ?
C1_9 C3_9 1.548(4) . ?
C1_9 C2_9 1.555(4) . ?
C1_9 C4_9 1.559(4) . ?
C2_9 F3_9 1.326(3) . ?
C2_9 F1_9 1.327(3) . ?
C2_9 F2_9 1.334(3) . ?
C3_9 F6_9 1.332(4) . ?
C3_9 F4_9 1.332(3) . ?
C3_9 F5_9 1.338(4) . ?
C4_9 F9_9 1.322(4) . ?
C4_9 F8_9 1.328(3) . ?
C4_9 F7_9 1.331(4) . ?
O1_10 C1_10 1.357(3) . ?
C1_10 C4_10 1.554(3) . ?
C1_10 C2_10 1.556(3) . ?
C1_10 C3_10 1.563(4) . ?
C2_10 F3_10 1.327(3) . ?
C2_10 F2_10 1.328(3) . ?
C2_10 F1_10 1.340(3) . ?
C3_10 F4_10 1.316(3) . ?
C3_10 F6_10 1.330(3) . ?
C3_10 F5_10 1.338(3) . ?
C4_10 F9_10 1.326(3) . ?
C4_10 F7_10 1.329(3) . ?
C4_10 F8_10 1.332(3) . ?
O1_11 C1_11 1.353(4) . ?
C1_11 C4_11 1.548(4) . ?
C1_11 C3_11 1.551(4) . ?
C1_11 C2_11 1.557(4) . ?
C2_11 F2_11 1.327(4) . ?
C2_11 F3_11 1.336(5) . ?
C2_11 F1_11 1.343(4) . ?
C3_11 F4_11 1.295(5) . ?
C3_11 F6_11 1.340(4) . ?
C3_11 F5_11 1.344(4) . ?
C4_11 F7_11 1.322(4) . ?
C4_11 F8_11 1.330(4) . ?
C4_11 F9_11 1.353(4) . ?
O1_1 C1_1 1.365(4) . ?
C1_1 C4_1 1.542(4) . ?
C1_1 C2_1 1.552(4) . ?
C1_1 C3_1 1.557(4) . ?
C2_1 F1_1 1.323(5) . ?
C2_1 F2_1 1.330(3) . ?
C2_1 F3_1 1.333(4) . ?
C3_1 F4_1 1.326(4) . ?
C3_1 F5_1 1.328(4) . ?
C3_1 F6_1 1.331(4) . ?
C4_1 F9_1 1.333(4) . ?
C4_1 F8_1 1.339(3) . ?
C4_1 F7_1 1.339(4) . ?
O1_2 C1_2 1.353(4) . ?
C1_2 C4_2 1.556(4) . ?
C1_2 C3_2 1.558(4) . ?
C1_2 C2_2 1.566(4) . ?
C2_2 F2_2 1.330(4) . ?
C2_2 F1_2 1.331(4) . ?
C2_2 F3_2 1.333(4) . ?
C3_2 F4_2 1.327(4) . ?
C3_2 F5_2 1.333(4) . ?
C3_2 F6_2 1.341(4) . ?
C4_2 F8_2 1.324(4) . ?
C4_2 F7_2 1.334(4) . ?
C4_2 F9_2 1.342(4) . ?
O1_12 C1_12 1.355(7) . ?
C1_12 C4_12 1.536(7) . ?
C1_12 C2_12 1.549(7) . ?
C1_12 C3_12 1.560(8) . ?
C2_12 F1_12 1.314(7) . ?
C2_12 F3_12 1.328(7) . ?
C2_12 F2_12 1.341(8) . ?
C3_12 F5_12 1.320(9) . ?
C3_12 F4_12 1.344(7) . ?
C3_12 F6_12 1.369(9) . ?
C4_12 F8_12 1.333(8) . ?
C4_12 F9_12 1.343(8) . ?
C4_12 F7_12 1.358(8) . ?
C1_13 F1_13 1.345(3) . ?
C1_13 C6_13 1.371(4) . ?
C1_13 C2_13 1.372(4) . ?
C2_13 C3_13 1.363(4) . ?
C2_13 F2_13 1.392(3) . ?
C3_13 C4_13 1.390(4) . ?
C4_13 C5_13 1.382(4) . ?
C5_13 C6_13 1.374(4) . ?
C1_14 C6_14 1.360(4) . ?
C1_14 F1_14 1.363(3) . ?
C1_14 C2_14 1.366(4) . ?
C2_14 C3_14 1.370(4) . ?
C2_14 F2_14 1.385(3) . ?
C3_14 C4_14 1.381(4) . ?
C4_14 C5_14 1.382(5) . ?
C5_14 C6_14 1.379(5) . ?
C1_15 C6_15 1.367(4) . ?
C1_15 C2_15 1.369(4) . ?
C1_15 F1_15 1.371(3) . ?
C2_15 C3_15 1.364(4) . ?
C2_15 F2_15 1.381(3) . ?
C3_15 C4_15 1.383(4) . ?
C4_15 C5_15 1.373(5) . ?
C5_15 C6_15 1.392(5) . ?
C1_16 C2_16 1.367(4) . ?
C1_16 C6_16 1.377(4) . ?
C1_16 F1_16 1.380(3) . ?
C2_16 C3_16 1.369(4) . ?
C2_16 F2_16 1.380(3) . ?
C3_16 C4_16 1.389(4) . ?
C4_16 C5_16 1.380(4) . ?
C5_16 C6_16 1.384(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.421(4) . ?
C1 C7 1.513(4) . ?
C2 C3 1.410(4) . ?
C2 C8 1.514(4) . ?
C3 C4 1.416(4) . ?
C3 C9 1.509(4) . ?
C4 C5 1.386(4) . ?
C4 C10 1.523(4) . ?
C5 C6 1.411(4) . ?
C5 C11 1.523(4) . ?
C6 C12 1.505(4) . ?
O1_18 C1_18 1.372(12) . ?
C1_18 C4_18 1.533(12) . ?
C1_18 C3_18 1.538(11) . ?
C1_18 C2_18 1.557(12) . ?
C2_18 F3_18 1.318(12) . ?
C2_18 F1_18 1.326(12) . ?
C2_18 F2_18 1.332(13) . ?
C3_18 F5_18 1.307(12) . ?
C3_18 F4_18 1.338(12) . ?
C3_18 F6_18 1.344(13) . ?
C4_18 F8_18 1.318(13) . ?
C4_18 F9_18 1.319(12) . ?
C4_18 F7_18 1.322(12) . ?
O1_19 C1_19 1.364(11) . ?
C1_19 C4_19 1.550(11) . ?
C1_19 C2_19 1.556(11) . ?
C1_19 C3_19 1.562(10) . ?
C2_19 F2_19 1.330(11) . ?
C2_19 F3_19 1.330(11) . ?
C2_19 F1_19 1.333(9) . ?
C3_19 F5_19 1.320(11) . ?
C3_19 F6_19 1.324(10) . ?
C3_19 F4_19 1.362(12) . ?
C4_19 F9_19 1.321(12) . ?
C4_19 F7_19 1.335(10) . ?
C4_19 F8_19 1.337(11) . ?
O1_22 C1_22 1.351(13) . ?
C1_22 C3_22 1.547(12) . ?
C1_22 C4_22 1.548(12) . ?
C1_22 C2_22 1.550(12) . ?
C2_22 F2_22 1.313(13) . ?
C2_22 F1_22 1.319(13) . ?
C2_22 F3_22 1.333(13) . ?
C3_22 F6_22 1.315(13) . ?
C3_22 F5_22 1.321(13) . ?
C3_22 F4_22 1.329(13) . ?
C4_22 F7_22 1.320(13) . ?
C4_22 F8_22 1.333(13) . ?
C4_22 F9_22 1.335(13) . ?
O1_23 C1_23 1.363(11) . ?
C1_23 C3_23 1.529(11) . ?
C1_23 C2_23 1.554(11) . ?
C1_23 C4_23 1.571(11) . ?
C2_23 F3_23 1.323(12) . ?
C2_23 F1_23 1.323(12) . ?
C2_23 F2_23 1.329(12) . ?
C3_23 F4_23 1.319(12) . ?
C3_23 F5_23 1.335(12) . ?
C3_23 F6_23 1.342(12) . ?
C4_23 F8_23 1.313(12) . ?
C4_23 F7_23 1.325(12) . ?
C4_23 F9_23 1.326(12) . ?
O1_25 C1_25 1.364(12) . ?
C1_25 C4_25 1.540(12) . ?
C1_25 C3_25 1.545(12) . ?
C1_25 C2_25 1.554(12) . ?
C2_25 F3_25 1.313(13) . ?
C2_25 F1_25 1.314(13) . ?
C2_25 F2_25 1.327(12) . ?
C3_25 F4_25 1.317(13) . ?
C3_25 F5_25 1.327(13) . ?
C3_25 F6_25 1.326(13) . ?
C4_25 F8_25 1.323(13) . ?
C4_25 F7_25 1.332(13) . ?
C4_25 F9_25 1.343(13) . ?
O1_26 C1_26 1.349(13) . ?
C1_26 C4_26 1.543(12) . ?
C1_26 C3_26 1.548(12) . ?
C1_26 C2_26 1.556(12) . ?
C2_26 F3_26 1.308(13) . ?
C2_26 F1_26 1.321(13) . ?
C2_26 F2_26 1.339(13) . ?
C3_26 F5_26 1.323(13) . ?
C3_26 F4_26 1.327(13) . ?
C3_26 F6_26 1.345(13) . ?
C4_26 F8_26 1.317(13) . ?
C4_26 F7_26 1.326(13) . ?
C4_26 F9_26 1.333(13) . ?
O1_27 C1_27 1.319(13) . ?
C1_27 C2_27 1.546(12) . ?
C1_27 C4_27 1.548(12) . ?
C1_27 C3_27 1.555(12) . ?
C2_27 F3_27 1.314(13) . ?
C2_27 F2_27 1.329(13) . ?
C2_27 F1_27 1.331(13) . ?
C3_27 F6_27 1.324(13) . ?
C3_27 F5_27 1.325(13) . ?
C3_27 F4_27 1.326(13) . ?
C4_27 F8_27 1.306(13) . ?
C4_27 F9_27 1.321(13) . ?
C4_27 F7_27 1.330(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2_13 Ca1 F2_15 79.23(6) . . ?
F2_13 Ca1 F1_16 135.22(7) . . ?
F2_15 Ca1 F1_16 122.94(6) . . ?
F2_13 Ca1 F2_14 77.85(6) . . ?
F2_15 Ca1 F2_14 154.51(6) . . ?
F1_16 Ca1 F2_14 68.90(6) . . ?
F2_13 Ca1 F1_15 91.44(6) . . ?
F2_15 Ca1 F1_15 63.09(5) . . ?
F1_16 Ca1 F1_15 71.08(6) . . ?
F2_14 Ca1 F1_15 106.43(6) . . ?
F2_13 Ca1 F2_16 146.85(6) . . ?
F2_15 Ca1 F2_16 69.02(5) . . ?
F1_16 Ca1 F2_16 62.33(5) . . ?
F2_14 Ca1 F2_16 130.40(6) . . ?
F1_15 Ca1 F2_16 66.16(5) . . ?
F2_13 Ca1 C1 112.33(8) . . ?
F2_15 Ca1 C1 126.78(7) . . ?
F1_16 Ca1 C1 86.11(8) . . ?
F2_14 Ca1 C1 73.04(7) . . ?
F1_15 Ca1 C1 155.06(7) . . ?
F2_16 Ca1 C1 94.70(7) . . ?
F2_13 Ca1 C2 130.10(7) . . ?
F2_15 Ca1 C2 103.54(7) . . ?
F1_16 Ca1 C2 85.57(7) . . ?
F2_14 Ca1 C2 99.71(7) . . ?
F1_15 Ca1 C2 134.97(7) . . ?
F2_16 Ca1 C2 68.93(7) . . ?
C1 Ca1 C2 28.81(8) . . ?
F2_13 Ca1 C6 83.67(7) . . ?
F2_15 Ca1 C6 118.74(8) . . ?
F1_16 Ca1 C6 110.35(8) . . ?
F2_14 Ca1 C6 69.51(8) . . ?
F1_15 Ca1 C6 174.19(7) . . ?
F2_16 Ca1 C6 119.60(7) . . ?
C1 Ca1 C6 29.01(9) . . ?
C2 Ca1 C6 50.73(8) . . ?
F2_13 Ca1 C3 114.89(7) . . ?
F2_15 Ca1 C3 76.87(7) . . ?
F1_16 Ca1 C3 108.32(7) . . ?
F2_14 Ca1 C3 123.33(7) . . ?
F1_15 Ca1 C3 126.76(7) . . ?
F2_16 Ca1 C3 67.60(7) . . ?
C1 Ca1 C3 50.63(8) . . ?
C2 Ca1 C3 28.44(8) . . ?
C6 Ca1 C3 58.57(8) . . ?
F2_13 Ca1 C5 71.47(7) . . ?
F2_15 Ca1 C5 90.89(7) . . ?
F1_16 Ca1 C5 136.82(7) . . ?
F2_14 Ca1 C5 92.30(8) . . ?
F1_15 Ca1 C5 151.59(7) . . ?
F2_16 Ca1 C5 117.06(7) . . ?
C1 Ca1 C5 50.81(8) . . ?
C2 Ca1 C5 58.76(8) . . ?
C6 Ca1 C5 28.37(8) . . ?
C3 Ca1 C5 49.63(8) . . ?
F2_13 Ca1 C4 86.70(7) . . ?
F2_15 Ca1 C4 70.82(7) . . ?
F1_16 Ca1 C4 135.35(7) . . ?
F2_14 Ca1 C4 118.56(7) . . ?
F1_15 Ca1 C4 133.35(7) . . ?
F2_16 Ca1 C4 91.58(7) . . ?
C1 Ca1 C4 58.97(8) . . ?
C2 Ca1 C4 50.24(8) . . ?
C6 Ca1 C4 49.71(8) . . ?
C3 Ca1 C4 28.21(7) . . ?
C5 Ca1 C4 27.60(8) . . ?
O1_5 Al1 O1_4 112.7(4) . . ?
O1_4 Al1 O1_19 112.5(8) . . ?
O1_5 Al1 O1_8 118.2(5) . . ?
O1_4 Al1 O1_8 113.16(10) . . ?
O1_19 Al1 O1_8 114.7(9) . . ?
O1_5 Al1 F3 104.9(5) . . ?
O1_4 Al1 F3 105.27(8) . . ?
O1_19 Al1 F3 109.4(8) . . ?
O1_8 Al1 F3 100.63(8) . . ?
O1_26 Al2 O1_9 114.8(13) . . ?
O1_9 Al2 O1_11 117.1(2) . . ?
O1_26 Al2 O1_10 110.5(11) . . ?
O1_9 Al2 O1_10 112.57(9) . . ?
O1_11 Al2 O1_10 112.74(18) . . ?
O1_26 Al2 F2 109.7(13) . . ?
O1_9 Al2 F2 104.22(8) . . ?
O1_11 Al2 F2 104.29(18) . . ?
O1_10 Al2 F2 104.31(7) . . ?
O1_27 Al3 O1_22 116.1(16) . . ?
O1_27 Al3 O1_18 87.5(12) . . ?
O1_22 Al3 O1_18 120.2(17) . . ?
O1_12 Al3 O1_1 120.4(5) . . ?
O1_12 Al3 O1_2 111.2(4) . . ?
O1_1 Al3 O1_2 111.89(17) . . ?
O1_27 Al3 F1 116.8(7) . . ?
O1_22 Al3 F1 102.7(13) . . ?
O1_12 Al3 F1 107.0(5) . . ?
O1_18 Al3 F1 114.2(10) . . ?
O1_1 Al3 F1 99.52(15) . . ?
O1_2 Al3 F1 105.02(9) . . ?
F1 Al3 O1_25 99.1(5) . . ?
O1_7 Al4 O1_6 109.9(3) . . ?
O1_7 Al4 O1_3 116.91(14) . . ?
O1_6 Al4 O1_3 115.9(3) . . ?
O1_7 Al4 O1_23 113.7(5) . . ?
O1_3 Al4 O1_23 107.7(3) . . ?
O1_7 Al4 F3 107.98(10) . . ?
O1_6 Al4 F3 104.0(3) . . ?
O1_3 Al4 F3 100.67(9) . . ?
O1_23 Al4 F3 108.8(5) . . ?
Al3 F1 Al3 180.0 2_656 . ?
Al2 F2 Al2 180.00(4) . 2_657 ?
Al1 F3 Al4 176.82(10) . . ?
C1_3 O1_3 Al4 151.7(2) . . ?
O1_3 C1_3 C2_3 112.5(2) . . ?
O1_3 C1_3 C4_3 109.1(2) . . ?
C2_3 C1_3 C4_3 110.1(3) . . ?
O1_3 C1_3 C3_3 108.2(2) . . ?
C2_3 C1_3 C3_3 108.1(2) . . ?
C4_3 C1_3 C3_3 108.7(2) . . ?
F2_3 C2_3 F1_3 108.7(3) . . ?
F2_3 C2_3 F3_3 107.7(3) . . ?
F1_3 C2_3 F3_3 107.0(3) . . ?
F2_3 C2_3 C1_3 112.7(2) . . ?
F1_3 C2_3 C1_3 110.2(3) . . ?
F3_3 C2_3 C1_3 110.4(2) . . ?
F5_3 C3_3 F4_3 108.1(3) . . ?
F5_3 C3_3 F6_3 107.6(3) . . ?
F4_3 C3_3 F6_3 106.3(3) . . ?
F5_3 C3_3 C1_3 111.0(3) . . ?
F4_3 C3_3 C1_3 110.8(2) . . ?
F6_3 C3_3 C1_3 112.8(3) . . ?
F9_3 C4_3 F7_3 107.3(3) . . ?
F9_3 C4_3 F8_3 108.0(3) . . ?
F7_3 C4_3 F8_3 108.1(3) . . ?
F9_3 C4_3 C1_3 110.3(3) . . ?
F7_3 C4_3 C1_3 111.1(3) . . ?
F8_3 C4_3 C1_3 111.9(3) . . ?
C1_4 O1_4 Al1 149.84(16) . . ?
O1_4 C1_4 C3_4 110.7(2) . . ?
O1_4 C1_4 C2_4 110.71(19) . . ?
C3_4 C1_4 C2_4 109.5(2) . . ?
O1_4 C1_4 C4_4 107.78(19) . . ?
C3_4 C1_4 C4_4 109.1(2) . . ?
C2_4 C1_4 C4_4 109.03(19) . . ?
F3_4 C2_4 F2_4 108.5(2) . . ?
F3_4 C2_4 F1_4 107.1(2) . . ?
F2_4 C2_4 F1_4 107.0(2) . . ?
F3_4 C2_4 C1_4 111.0(2) . . ?
F2_4 C2_4 C1_4 112.6(2) . . ?
F1_4 C2_4 C1_4 110.5(2) . . ?
F4_4 C3_4 F6_4 108.4(2) . . ?
F4_4 C3_4 F5_4 107.1(2) . . ?
F6_4 C3_4 F5_4 106.3(2) . . ?
F4_4 C3_4 C1_4 111.0(2) . . ?
F6_4 C3_4 C1_4 113.1(2) . . ?
F5_4 C3_4 C1_4 110.6(2) . . ?
F9_4 C4_4 F8_4 108.7(2) . . ?
F9_4 C4_4 F7_4 107.1(2) . . ?
F8_4 C4_4 F7_4 106.8(2) . . ?
F9_4 C4_4 C1_4 111.3(2) . . ?
F8_4 C4_4 C1_4 112.6(2) . . ?
F7_4 C4_4 C1_4 110.1(2) . . ?
C1_5 O1_5 Al1 154.6(9) . . ?
O1_5 C1_5 C3_5 107.1(8) . . ?
O1_5 C1_5 C2_5 111.6(7) . . ?
C3_5 C1_5 C2_5 109.6(5) . . ?
O1_5 C1_5 C4_5 107.7(7) . . ?
C3_5 C1_5 C4_5 110.1(5) . . ?
C2_5 C1_5 C4_5 110.6(5) . . ?
F1_5 C2_5 F2_5 106.7(4) . . ?
F1_5 C2_5 F3_5 110.8(6) . . ?
F2_5 C2_5 F3_5 109.2(7) . . ?
F1_5 C2_5 C1_5 110.8(5) . . ?
F2_5 C2_5 C1_5 111.5(5) . . ?
F3_5 C2_5 C1_5 107.9(6) . . ?
F6_5 C3_5 F4_5 106.5(6) . . ?
F6_5 C3_5 F5_5 107.3(6) . . ?
F4_5 C3_5 F5_5 108.4(6) . . ?
F6_5 C3_5 C1_5 112.2(6) . . ?
F4_5 C3_5 C1_5 112.4(6) . . ?
F5_5 C3_5 C1_5 109.8(5) . . ?
F9_5 C4_5 F8_5 107.8(8) . . ?
F9_5 C4_5 F7_5 108.3(5) . . ?
F8_5 C4_5 F7_5 105.2(7) . . ?
F9_5 C4_5 C1_5 110.9(5) . . ?
F8_5 C4_5 C1_5 113.5(6) . . ?
F7_5 C4_5 C1_5 110.9(4) . . ?
C1_6 O1_6 Al4 156.5(7) . . ?
O1_6 C1_6 C3_6 105.6(6) . . ?
O1_6 C1_6 C2_6 110.6(6) . . ?
C3_6 C1_6 C2_6 110.4(5) . . ?
O1_6 C1_6 C4_6 109.5(6) . . ?
C3_6 C1_6 C4_6 111.2(5) . . ?
C2_6 C1_6 C4_6 109.5(5) . . ?
F3_6 C2_6 F1_6 106.1(6) . . ?
F3_6 C2_6 F2_6 107.1(6) . . ?
F1_6 C2_6 F2_6 107.1(6) . . ?
F3_6 C2_6 C1_6 112.0(5) . . ?
F1_6 C2_6 C1_6 112.4(5) . . ?
F2_6 C2_6 C1_6 111.8(6) . . ?
F5_6 C3_6 F6_6 109.1(6) . . ?
F5_6 C3_6 F4_6 108.0(6) . . ?
F6_6 C3_6 F4_6 109.8(7) . . ?
F5_6 C3_6 C1_6 110.9(6) . . ?
F6_6 C3_6 C1_6 111.2(7) . . ?
F4_6 C3_6 C1_6 107.8(6) . . ?
F7_6 C4_6 F9_6 107.4(6) . . ?
F7_6 C4_6 F8_6 109.2(6) . . ?
F9_6 C4_6 F8_6 105.6(5) . . ?
F7_6 C4_6 C1_6 110.6(5) . . ?
F9_6 C4_6 C1_6 111.3(5) . . ?
F8_6 C4_6 C1_6 112.5(6) . . ?
C1_7 O1_7 Al4 157.0(2) . . ?
O1_7 C1_7 C3_7 108.0(3) . . ?
O1_7 C1_7 C2_7 109.4(2) . . ?
C3_7 C1_7 C2_7 108.7(2) . . ?
O1_7 C1_7 C4_7 111.1(2) . . ?
C3_7 C1_7 C4_7 109.5(2) . . ?
C2_7 C1_7 C4_7 110.0(2) . . ?
F3_7 C2_7 F2_7 107.8(3) . . ?
F3_7 C2_7 F1_7 106.9(3) . . ?
F2_7 C2_7 F1_7 108.4(3) . . ?
F3_7 C2_7 C1_7 110.9(3) . . ?
F2_7 C2_7 C1_7 112.1(3) . . ?
F1_7 C2_7 C1_7 110.5(3) . . ?
F4_7 C3_7 F5_7 107.1(3) . . ?
F4_7 C3_7 F6_7 108.0(3) . . ?
F5_7 C3_7 F6_7 107.4(3) . . ?
F4_7 C3_7 C1_7 110.5(3) . . ?
F5_7 C3_7 C1_7 111.7(3) . . ?
F6_7 C3_7 C1_7 111.9(3) . . ?
F8_7 C4_7 F7_7 108.6(3) . . ?
F8_7 C4_7 F9_7 108.2(3) . . ?
F7_7 C4_7 F9_7 106.6(3) . . ?
F8_7 C4_7 C1_7 113.3(2) . . ?
F7_7 C4_7 C1_7 110.7(2) . . ?
F9_7 C4_7 C1_7 109.3(2) . . ?
C1_8 O1_8 Al1 146.79(17) . . ?
O1_8 C1_8 C2_8 111.0(2) . . ?
O1_8 C1_8 C3_8 110.4(2) . . ?
C2_8 C1_8 C3_8 108.8(2) . . ?
O1_8 C1_8 C4_8 107.4(2) . . ?
C2_8 C1_8 C4_8 109.5(2) . . ?
C3_8 C1_8 C4_8 109.7(2) . . ?
F2_8 C2_8 F1_8 107.4(2) . . ?
F2_8 C2_8 F3_8 108.1(2) . . ?
F1_8 C2_8 F3_8 107.1(2) . . ?
F2_8 C2_8 C1_8 112.9(2) . . ?
F1_8 C2_8 C1_8 111.3(2) . . ?
F3_8 C2_8 C1_8 109.8(2) . . ?
F4_8 C3_8 F5_8 107.5(2) . . ?
F4_8 C3_8 F6_8 107.5(2) . . ?
F5_8 C3_8 F6_8 107.7(2) . . ?
F4_8 C3_8 C1_8 110.8(2) . . ?
F5_8 C3_8 C1_8 110.7(2) . . ?
F6_8 C3_8 C1_8 112.5(2) . . ?
F9_8 C4_8 F7_8 108.4(2) . . ?
F9_8 C4_8 F8_8 107.3(2) . . ?
F7_8 C4_8 F8_8 107.9(2) . . ?
F9_8 C4_8 C1_8 111.4(2) . . ?
F7_8 C4_8 C1_8 110.7(2) . . ?
F8_8 C4_8 C1_8 111.1(2) . . ?
C1_9 O1_9 Al2 148.61(18) . . ?
O1_9 C1_9 C3_9 110.8(2) . . ?
O1_9 C1_9 C2_9 107.6(2) . . ?
C3_9 C1_9 C2_9 109.5(2) . . ?
O1_9 C1_9 C4_9 111.1(2) . . ?
C3_9 C1_9 C4_9 108.8(2) . . ?
C2_9 C1_9 C4_9 109.0(2) . . ?
F3_9 C2_9 F1_9 107.0(2) . . ?
F3_9 C2_9 F2_9 107.6(2) . . ?
F1_9 C2_9 F2_9 107.5(2) . . ?
F3_9 C2_9 C1_9 110.8(2) . . ?
F1_9 C2_9 C1_9 111.3(2) . . ?
F2_9 C2_9 C1_9 112.3(2) . . ?
F6_9 C3_9 F4_9 108.3(2) . . ?
F6_9 C3_9 F5_9 107.0(3) . . ?
F4_9 C3_9 F5_9 107.2(2) . . ?
F6_9 C3_9 C1_9 112.7(2) . . ?
F4_9 C3_9 C1_9 110.3(2) . . ?
F5_9 C3_9 C1_9 111.1(2) . . ?
F9_9 C4_9 F8_9 107.7(3) . . ?
F9_9 C4_9 F7_9 108.0(3) . . ?
F8_9 C4_9 F7_9 107.9(2) . . ?
F9_9 C4_9 C1_9 110.0(2) . . ?
F8_9 C4_9 C1_9 112.5(2) . . ?
F7_9 C4_9 C1_9 110.6(2) . . ?
C1_10 O1_10 Al2 145.81(16) . . ?
O1_10 C1_10 C4_10 110.3(2) . . ?
O1_10 C1_10 C2_10 110.44(19) . . ?
C4_10 C1_10 C2_10 109.8(2) . . ?
O1_10 C1_10 C3_10 108.23(19) . . ?
C4_10 C1_10 C3_10 109.1(2) . . ?
C2_10 C1_10 C3_10 109.0(2) . . ?
F3_10 C2_10 F2_10 108.4(2) . . ?
F3_10 C2_10 F1_10 107.2(2) . . ?
F2_10 C2_10 F1_10 107.1(2) . . ?
F3_10 C2_10 C1_10 110.3(2) . . ?
F2_10 C2_10 C1_10 113.1(2) . . ?
F1_10 C2_10 C1_10 110.5(2) . . ?
F4_10 C3_10 F6_10 109.0(2) . . ?
F4_10 C3_10 F5_10 107.2(2) . . ?
F6_10 C3_10 F5_10 107.1(2) . . ?
F4_10 C3_10 C1_10 110.8(2) . . ?
F6_10 C3_10 C1_10 111.8(2) . . ?
F5_10 C3_10 C1_10 110.8(2) . . ?
F9_10 C4_10 F7_10 107.4(2) . . ?
F9_10 C4_10 F8_10 107.6(2) . . ?
F7_10 C4_10 F8_10 108.3(2) . . ?
F9_10 C4_10 C1_10 110.3(2) . . ?
F7_10 C4_10 C1_10 110.5(2) . . ?
F8_10 C4_10 C1_10 112.6(2) . . ?
C1_11 O1_11 Al2 149.4(4) . . ?
O1_11 C1_11 C4_11 110.3(3) . . ?
O1_11 C1_11 C3_11 108.5(3) . . ?
C4_11 C1_11 C3_11 109.4(3) . . ?
O1_11 C1_11 C2_11 110.1(3) . . ?
C4_11 C1_11 C2_11 108.7(3) . . ?
C3_11 C1_11 C2_11 109.8(3) . . ?
F2_11 C2_11 F3_11 108.3(3) . . ?
F2_11 C2_11 F1_11 107.3(3) . . ?
F3_11 C2_11 F1_11 107.6(3) . . ?
F2_11 C2_11 C1_11 113.3(3) . . ?
F3_11 C2_11 C1_11 110.1(3) . . ?
F1_11 C2_11 C1_11 110.1(2) . . ?
F4_11 C3_11 F6_11 109.7(3) . . ?
F4_11 C3_11 F5_11 107.2(3) . . ?
F6_11 C3_11 F5_11 106.6(3) . . ?
F4_11 C3_11 C1_11 112.1(3) . . ?
F6_11 C3_11 C1_11 111.3(3) . . ?
F5_11 C3_11 C1_11 109.6(3) . . ?
F7_11 C4_11 F8_11 108.1(3) . . ?
F7_11 C4_11 F9_11 107.1(3) . . ?
F8_11 C4_11 F9_11 107.0(3) . . ?
F7_11 C4_11 C1_11 111.4(2) . . ?
F8_11 C4_11 C1_11 114.1(3) . . ?
F9_11 C4_11 C1_11 108.7(3) . . ?
C1_1 O1_1 Al3 145.1(3) . . ?
O1_1 C1_1 C4_1 107.2(3) . . ?
O1_1 C1_1 C2_1 110.4(3) . . ?
C4_1 C1_1 C2_1 109.5(2) . . ?
O1_1 C1_1 C3_1 110.3(3) . . ?
C4_1 C1_1 C3_1 110.1(3) . . ?
C2_1 C1_1 C3_1 109.3(2) . . ?
F1_1 C2_1 F2_1 108.3(3) . . ?
F1_1 C2_1 F3_1 107.6(3) . . ?
F2_1 C2_1 F3_1 108.0(3) . . ?
F1_1 C2_1 C1_1 111.1(3) . . ?
F2_1 C2_1 C1_1 112.2(2) . . ?
F3_1 C2_1 C1_1 109.5(2) . . ?
F4_1 C3_1 F5_1 108.4(3) . . ?
F4_1 C3_1 F6_1 107.7(3) . . ?
F5_1 C3_1 F6_1 108.1(3) . . ?
F4_1 C3_1 C1_1 109.8(3) . . ?
F5_1 C3_1 C1_1 110.4(3) . . ?
F6_1 C3_1 C1_1 112.2(3) . . ?
F9_1 C4_1 F8_1 107.0(3) . . ?
F9_1 C4_1 F7_1 108.1(3) . . ?
F8_1 C4_1 F7_1 108.9(3) . . ?
F9_1 C4_1 C1_1 110.9(2) . . ?
F8_1 C4_1 C1_1 111.6(2) . . ?
F7_1 C4_1 C1_1 110.2(3) . . ?
C1_2 O1_2 Al3 147.1(2) . . ?
O1_2 C1_2 C4_2 110.8(3) . . ?
O1_2 C1_2 C3_2 108.4(3) . . ?
C4_2 C1_2 C3_2 109.3(3) . . ?
O1_2 C1_2 C2_2 111.1(3) . . ?
C4_2 C1_2 C2_2 108.5(3) . . ?
C3_2 C1_2 C2_2 108.8(3) . . ?
F2_2 C2_2 F1_2 107.3(3) . . ?
F2_2 C2_2 F3_2 108.0(3) . . ?
F1_2 C2_2 F3_2 108.0(3) . . ?
F2_2 C2_2 C1_2 112.5(3) . . ?
F1_2 C2_2 C1_2 111.0(3) . . ?
F3_2 C2_2 C1_2 109.9(3) . . ?
F4_2 C3_2 F5_2 107.6(3) . . ?
F4_2 C3_2 F6_2 106.7(3) . . ?
F5_2 C3_2 F6_2 107.8(3) . . ?
F4_2 C3_2 C1_2 111.2(3) . . ?
F5_2 C3_2 C1_2 110.7(3) . . ?
F6_2 C3_2 C1_2 112.7(3) . . ?
F8_2 C4_2 F7_2 107.5(3) . . ?
F8_2 C4_2 F9_2 109.9(3) . . ?
F7_2 C4_2 F9_2 106.2(3) . . ?
F8_2 C4_2 C1_2 113.3(3) . . ?
F7_2 C4_2 C1_2 110.1(3) . . ?
F9_2 C4_2 C1_2 109.5(3) . . ?
C1_12 O1_12 Al3 152.7(9) . . ?
O1_12 C1_12 C4_12 109.8(7) . . ?
O1_12 C1_12 C2_12 108.7(7) . . ?
C4_12 C1_12 C2_12 109.0(5) . . ?
O1_12 C1_12 C3_12 109.8(7) . . ?
C4_12 C1_12 C3_12 111.2(6) . . ?
C2_12 C1_12 C3_12 108.3(5) . . ?
F1_12 C2_12 F3_12 108.6(6) . . ?
F1_12 C2_12 F2_12 107.6(7) . . ?
F3_12 C2_12 F2_12 108.3(7) . . ?
F1_12 C2_12 C1_12 110.8(5) . . ?
F3_12 C2_12 C1_12 110.0(6) . . ?
F2_12 C2_12 C1_12 111.4(7) . . ?
F5_12 C3_12 F4_12 110.2(7) . . ?
F5_12 C3_12 F6_12 113.0(7) . . ?
F4_12 C3_12 F6_12 105.4(8) . . ?
F5_12 C3_12 C1_12 110.6(6) . . ?
F4_12 C3_12 C1_12 109.2(6) . . ?
F6_12 C3_12 C1_12 108.2(8) . . ?
F8_12 C4_12 F9_12 109.1(8) . . ?
F8_12 C4_12 F7_12 106.4(7) . . ?
F9_12 C4_12 F7_12 109.2(6) . . ?
F8_12 C4_12 C1_12 112.1(7) . . ?
F9_12 C4_12 C1_12 110.9(6) . . ?
F7_12 C4_12 C1_12 109.0(6) . . ?
F1_13 C1_13 C6_13 122.1(2) . . ?
F1_13 C1_13 C2_13 118.1(2) . . ?
C6_13 C1_13 C2_13 119.8(2) . . ?
C3_13 C2_13 C1_13 122.7(2) . . ?
C3_13 C2_13 F2_13 119.7(2) . . ?
C1_13 C2_13 F2_13 117.5(2) . . ?
C2_13 C3_13 C4_13 117.5(3) . . ?
C5_13 C4_13 C3_13 120.1(3) . . ?
C6_13 C5_13 C4_13 121.2(3) . . ?
C1_13 C6_13 C5_13 118.7(3) . . ?
C2_13 F2_13 Ca1 150.36(15) . . ?
C6_14 C1_14 F1_14 122.9(3) . . ?
C6_14 C1_14 C2_14 121.2(3) . . ?
F1_14 C1_14 C2_14 115.9(2) . . ?
C1_14 C2_14 C3_14 122.1(3) . . ?
C1_14 C2_14 F2_14 116.9(2) . . ?
C3_14 C2_14 F2_14 121.1(2) . . ?
C2_14 C3_14 C4_14 117.1(3) . . ?
C3_14 C4_14 C5_14 120.7(3) . . ?
C6_14 C5_14 C4_14 121.0(3) . . ?
C1_14 C6_14 C5_14 117.9(3) . . ?
C1_14 F1_14 Ca1 112.58(16) . . ?
C2_14 F2_14 Ca1 128.60(15) . . ?
C6_15 C1_15 C2_15 121.2(3) . . ?
C6_15 C1_15 F1_15 122.4(3) . . ?
C2_15 C1_15 F1_15 116.4(2) . . ?
C3_15 C2_15 C1_15 122.3(2) . . ?
C3_15 C2_15 F2_15 121.1(2) . . ?
C1_15 C2_15 F2_15 116.6(2) . . ?
C2_15 C3_15 C4_15 117.1(3) . . ?
C5_15 C4_15 C3_15 121.0(3) . . ?
C4_15 C5_15 C6_15 121.2(3) . . ?
C1_15 C6_15 C5_15 117.2(3) . . ?
C1_15 F1_15 Ca1 117.85(15) . . ?
C2_15 F2_15 Ca1 120.98(14) . . ?
C2_16 C1_16 C6_16 121.4(3) . . ?
C2_16 C1_16 F1_16 116.9(2) . . ?
C6_16 C1_16 F1_16 121.7(2) . . ?
C1_16 C2_16 C3_16 122.1(2) . . ?
C1_16 C2_16 F2_16 116.1(2) . . ?
C3_16 C2_16 F2_16 121.8(2) . . ?
C2_16 C3_16 C4_16 116.9(3) . . ?
C5_16 C4_16 C3_16 121.2(3) . . ?
C4_16 C5_16 C6_16 120.9(3) . . ?
C1_16 C6_16 C5_16 117.4(3) . . ?
C1_16 F1_16 Ca1 121.31(14) . . ?
C2_16 F2_16 Ca1 117.72(14) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 C7 119.9(3) . . ?
C6 C1 C7 120.6(3) . . ?
C2 C1 Ca1 76.83(15) . . ?
C6 C1 Ca1 77.21(16) . . ?
C7 C1 Ca1 118.7(2) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 C8 118.7(3) . . ?
C3 C2 C8 121.2(3) . . ?
C1 C2 Ca1 74.37(15) . . ?
C3 C2 Ca1 77.64(15) . . ?
C8 C2 Ca1 122.2(2) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 C9 121.9(2) . . ?
C4 C3 C9 118.2(3) . . ?
C2 C3 Ca1 73.92(15) . . ?
C4 C3 Ca1 76.75(15) . . ?
C9 C3 Ca1 122.44(19) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 C10 120.3(3) . . ?
C3 C4 C10 119.3(3) . . ?
C5 C4 Ca1 75.53(17) . . ?
C3 C4 Ca1 75.04(16) . . ?
C10 C4 Ca1 123.80(19) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 C11 119.6(3) . . ?
C6 C5 C11 119.9(3) . . ?
C4 C5 Ca1 76.87(16) . . ?
C6 C5 Ca1 74.26(16) . . ?
C11 C5 Ca1 123.2(2) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C12 118.6(3) . . ?
C1 C6 C12 121.4(3) . . ?
C5 C6 Ca1 77.37(16) . . ?
C1 C6 Ca1 73.78(16) . . ?
C12 C6 Ca1 122.9(2) . . ?
C1_18 O1_18 Al3 150(2) . . ?
O1_18 C1_18 C4_18 106.9(14) . . ?
O1_18 C1_18 C3_18 109.3(14) . . ?
C4_18 C1_18 C3_18 112.8(10) . . ?
O1_18 C1_18 C2_18 108.1(13) . . ?
C4_18 C1_18 C2_18 107.6(10) . . ?
C3_18 C1_18 C2_18 111.9(10) . . ?
F3_18 C2_18 F1_18 111.1(13) . . ?
F3_18 C2_18 F2_18 111.0(15) . . ?
F1_18 C2_18 F2_18 106.6(16) . . ?
F3_18 C2_18 C1_18 107.5(11) . . ?
F1_18 C2_18 C1_18 109.1(10) . . ?
F2_18 C2_18 C1_18 111.5(15) . . ?
F5_18 C3_18 F4_18 103.3(13) . . ?
F5_18 C3_18 F6_18 112.6(15) . . ?
F4_18 C3_18 F6_18 103.1(14) . . ?
F5_18 C3_18 C1_18 109.6(11) . . ?
F4_18 C3_18 C1_18 110.0(10) . . ?
F6_18 C3_18 C1_18 117.2(15) . . ?
F8_18 C4_18 F9_18 103.6(13) . . ?
F8_18 C4_18 F7_18 110.6(13) . . ?
F9_18 C4_18 F7_18 105.8(12) . . ?
F8_18 C4_18 C1_18 113.3(13) . . ?
F9_18 C4_18 C1_18 111.4(11) . . ?
F7_18 C4_18 C1_18 111.6(11) . . ?
C1_19 O1_19 Al1 155.8(17) . . ?
O1_19 C1_19 C4_19 106.3(12) . . ?
O1_19 C1_19 C2_19 111.7(12) . . ?
C4_19 C1_19 C2_19 109.7(8) . . ?
O1_19 C1_19 C3_19 109.8(12) . . ?
C4_19 C1_19 C3_19 110.2(8) . . ?
C2_19 C1_19 C3_19 109.1(8) . . ?
F2_19 C2_19 F3_19 112.1(12) . . ?
F2_19 C2_19 F1_19 107.2(8) . . ?
F3_19 C2_19 F1_19 109.4(10) . . ?
F2_19 C2_19 C1_19 112.2(8) . . ?
F3_19 C2_19 C1_19 106.3(11) . . ?
F1_19 C2_19 C1_19 109.7(7) . . ?
F5_19 C3_19 F6_19 109.8(10) . . ?
F5_19 C3_19 F4_19 114.2(11) . . ?
F6_19 C3_19 F4_19 105.6(11) . . ?
F5_19 C3_19 C1_19 108.4(8) . . ?
F6_19 C3_19 C1_19 111.8(10) . . ?
F4_19 C3_19 C1_19 107.0(10) . . ?
F9_19 C4_19 F7_19 108.2(10) . . ?
F9_19 C4_19 F8_19 112.0(12) . . ?
F7_19 C4_19 F8_19 104.6(12) . . ?
F9_19 C4_19 C1_19 111.6(10) . . ?
F7_19 C4_19 C1_19 111.9(9) . . ?
F8_19 C4_19 C1_19 108.4(11) . . ?
C1_22 O1_22 Al3 162(3) . . ?
O1_22 C1_22 C3_22 110.3(17) . . ?
O1_22 C1_22 C4_22 108.7(17) . . ?
C3_22 C1_22 C4_22 109.6(11) . . ?
O1_22 C1_22 C2_22 107.3(15) . . ?
C3_22 C1_22 C2_22 110.6(12) . . ?
C4_22 C1_22 C2_22 110.3(11) . . ?
F2_22 C2_22 F1_22 109.8(16) . . ?
F2_22 C2_22 F3_22 107.2(17) . . ?
F1_22 C2_22 F3_22 108.5(17) . . ?
F2_22 C2_22 C1_22 112.3(13) . . ?
F1_22 C2_22 C1_22 110.9(14) . . ?
F3_22 C2_22 C1_22 108.1(13) . . ?
F6_22 C3_22 F5_22 109.4(18) . . ?
F6_22 C3_22 F4_22 107.9(19) . . ?
F5_22 C3_22 F4_22 106.7(18) . . ?
F6_22 C3_22 C1_22 112.3(14) . . ?
F5_22 C3_22 C1_22 109.5(14) . . ?
F4_22 C3_22 C1_22 110.8(17) . . ?
F7_22 C4_22 F8_22 109.8(16) . . ?
F7_22 C4_22 F9_22 108.3(16) . . ?
F8_22 C4_22 F9_22 108.4(16) . . ?
F7_22 C4_22 C1_22 111.8(14) . . ?
F8_22 C4_22 C1_22 109.0(13) . . ?
F9_22 C4_22 C1_22 109.6(13) . . ?
C1_23 O1_23 Al4 142.1(9) . . ?
O1_23 C1_23 C3_23 121.4(11) . . ?
O1_23 C1_23 C2_23 111.5(11) . . ?
C3_23 C1_23 C2_23 106.4(9) . . ?
O1_23 C1_23 C4_23 101.6(9) . . ?
C3_23 C1_23 C4_23 106.1(9) . . ?
C2_23 C1_23 C4_23 109.3(9) . . ?
F3_23 C2_23 F1_23 103.8(11) . . ?
F3_23 C2_23 F2_23 109.8(11) . . ?
F1_23 C2_23 F2_23 108.9(11) . . ?
F3_23 C2_23 C1_23 112.0(10) . . ?
F1_23 C2_23 C1_23 108.8(10) . . ?
F2_23 C2_23 C1_23 113.1(11) . . ?
F4_23 C3_23 F5_23 107.0(11) . . ?
F4_23 C3_23 F6_23 106.7(14) . . ?
F5_23 C3_23 F6_23 104.6(11) . . ?
F4_23 C3_23 C1_23 111.3(10) . . ?
F5_23 C3_23 C1_23 114.3(11) . . ?
F6_23 C3_23 C1_23 112.4(13) . . ?
F8_23 C4_23 F7_23 110.0(11) . . ?
F8_23 C4_23 F9_23 106.4(12) . . ?
F7_23 C4_23 F9_23 108.2(11) . . ?
F8_23 C4_23 C1_23 113.6(11) . . ?
F7_23 C4_23 C1_23 110.9(10) . . ?
F9_23 C4_23 C1_23 107.4(10) . . ?
C1_25 O1_25 Al3 155.9(12) . . ?
O1_25 C1_25 C4_25 107.1(12) . . ?
O1_25 C1_25 C3_25 110.4(11) . . ?
C4_25 C1_25 C3_25 115.6(12) . . ?
O1_25 C1_25 C2_25 111.3(11) . . ?
C4_25 C1_25 C2_25 105.9(11) . . ?
C3_25 C1_25 C2_25 106.4(10) . . ?
F3_25 C2_25 F1_25 107.4(17) . . ?
F3_25 C2_25 F2_25 109.2(15) . . ?
F1_25 C2_25 F2_25 105.5(14) . . ?
F3_25 C2_25 C1_25 110.1(13) . . ?
F1_25 C2_25 C1_25 111.7(14) . . ?
F2_25 C2_25 C1_25 112.6(11) . . ?
F4_25 C3_25 F5_25 113.0(16) . . ?
F4_25 C3_25 F6_25 106.4(15) . . ?
F5_25 C3_25 F6_25 103.8(15) . . ?
F4_25 C3_25 C1_25 111.7(11) . . ?
F5_25 C3_25 C1_25 110.5(14) . . ?
F6_25 C3_25 C1_25 111.0(13) . . ?
F8_25 C4_25 F7_25 113.1(19) . . ?
F8_25 C4_25 F9_25 100.1(18) . . ?
F7_25 C4_25 F9_25 106.3(14) . . ?
F8_25 C4_25 C1_25 114.8(18) . . ?
F7_25 C4_25 C1_25 113.7(13) . . ?
F9_25 C4_25 C1_25 107.4(13) . . ?
C1_26 O1_26 Al2 151(2) . . ?
O1_26 C1_26 C4_26 108.6(17) . . ?
O1_26 C1_26 C3_26 106.0(15) . . ?
C4_26 C1_26 C3_26 114.5(12) . . ?
O1_26 C1_26 C2_26 111.1(17) . . ?
C4_26 C1_26 C2_26 108.2(12) . . ?
C3_26 C1_26 C2_26 108.4(11) . . ?
F3_26 C2_26 F1_26 112.4(19) . . ?
F3_26 C2_26 F2_26 105.4(17) . . ?
F1_26 C2_26 F2_26 106.8(18) . . ?
F3_26 C2_26 C1_26 111.4(14) . . ?
F1_26 C2_26 C1_26 111.2(17) . . ?
F2_26 C2_26 C1_26 109.4(15) . . ?
F5_26 C3_26 F4_26 107.5(18) . . ?
F5_26 C3_26 F6_26 108.3(19) . . ?
F4_26 C3_26 F6_26 109.8(14) . . ?
F5_26 C3_26 C1_26 113.4(17) . . ?
F4_26 C3_26 C1_26 111.3(13) . . ?
F6_26 C3_26 C1_26 106.5(13) . . ?
F8_26 C4_26 F7_26 113.6(16) . . ?
F8_26 C4_26 F9_26 102.6(17) . . ?
F7_26 C4_26 F9_26 102.2(16) . . ?
F8_26 C4_26 C1_26 117.6(15) . . ?
F7_26 C4_26 C1_26 110.6(14) . . ?
F9_26 C4_26 C1_26 108.7(14) . . ?
C1_27 O1_27 Al3 154.9(14) . . ?
O1_27 C1_27 C2_27 113.4(14) . . ?
O1_27 C1_27 C4_27 103.0(11) . . ?
C2_27 C1_27 C4_27 112.7(12) . . ?
O1_27 C1_27 C3_27 107.9(13) . . ?
C2_27 C1_27 C3_27 109.4(11) . . ?
C4_27 C1_27 C3_27 110.3(11) . . ?
F3_27 C2_27 F2_27 109.4(15) . . ?
F3_27 C2_27 F1_27 105.5(15) . . ?
F2_27 C2_27 F1_27 113.3(16) . . ?
F3_27 C2_27 C1_27 109.7(12) . . ?
F2_27 C2_27 C1_27 108.7(12) . . ?
F1_27 C2_27 C1_27 110.2(13) . . ?
F6_27 C3_27 F5_27 113.9(16) . . ?
F6_27 C3_27 F4_27 102.8(15) . . ?
F5_27 C3_27 F4_27 114.9(17) . . ?
F6_27 C3_27 C1_27 108.6(13) . . ?
F5_27 C3_27 C1_27 107.2(12) . . ?
F4_27 C3_27 C1_27 109.2(15) . . ?
F8_27 C4_27 F9_27 110.2(16) . . ?
F8_27 C4_27 F7_27 108.5(16) . . ?
F9_27 C4_27 F7_27 108.7(17) . . ?
F8_27 C4_27 C1_27 109.9(13) . . ?
F9_27 C4_27 C1_27 109.4(15) . . ?
F7_27 C4_27 C1_27 110.2(13) . . ?

_shelx_res_file                  
;
TITL P-1_a.res in P-1
    P-1_a_sq.res
    created by SHELXL-2018/3 at 16:09:23 on 02-Dec-2019
REM Old TITL P-1 in P-1
REM SHELXT solution in P-1: R1 0.242, Rweak 0.016, Alpha 0.080
REM <I/s>   0.000 for    0 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C95 O14 F109 Al4 Ca
CELL  0.71073  13.9542  20.3286  22.9128   80.085   84.743   80.239
ZERR   2.000   0.0007   0.0011   0.0012    0.002    0.002    0.002
LATT  1
SFAC  C  O  F  AL  CA  H
UNIT 168 24 236 8 2 68
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
SADI 0.02 AL4 O1_3 AL4 O1_6 AL4 O1_7 AL4 O1_23
SADI 0.02 AL1 O1_4 AL1 O1_5 AL1 O1_8 AL1 O1_19
SADI 0.02 AL3 O1_1 AL3 O1_2 AL3 O1_12 AL3 O1_18 AL3 O1_22 AL3 O1_25 AL3 =
   O1_27
SADI 0.02 AL2 O1_9 AL2 O1_10 AL2 O1_11 AL2 O1_26

REM Restraints for Fragment 12-difluorobenz, 1,2-Difluorobenzene, C6H4F2
REM from: Gaussian 03 B3LYP/6-31+G(d,p) Opt. Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_FBEN 0.02 C1 F1 C2 F2
SADI_FBEN 0.02 C1 C6 C5 C6 C1 C2 C4 C5 C3 C4 C2 C3
SADI_FBEN 0.04 C1 F2 C3 F2 C2 F1 C6 F1
SADI_FBEN 0.04 C4 C6 C3 C5 C2 C4 C1 C3 C2 C6 C1 C5
FLAT_FBEN C1 > F2
SIMU_FBEN C1 > F2
RIGU_FBEN C1 > F2
SAME_FBEN C1 > F2
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
SIMU 0.02 0.01 1
TEMP -173.140
L.S. 10
LIST 4
ACTA
BOND
FMAP 2
PLAN 120
SUMP 1 0.000001 1 2 1 9 1 6
RTAB D2CG Ca1 C1 C2 C3 C4 C5 C6
ABIN
WGHT    0.063900    9.277100
FVAR       0.17818   0.56811   0.64721   0.89679   0.68806   0.25650   0.88236
FVAR       0.87571   0.17539   0.25597   0.88261   0.87766
CA1   5   -0.113586    0.236050    0.228170    11.00000    0.02209    0.02623 =
         0.03786   -0.01329   -0.00600    0.00101
AL1   4    0.894833    0.323186    0.725880    11.00000    0.01338    0.01251 =
         0.02230   -0.00109   -0.00294   -0.00098
AL2   4    0.415148    0.073384    0.978360    11.00000    0.01641    0.01476 =
         0.01899    0.00072   -0.00389   -0.00305
AL3   4    0.411216    0.072755    0.484966    11.00000    0.01373    0.01503 =
         0.02524   -0.00607   -0.00479    0.00007
AL4   4    0.703913    0.461347    0.705644    11.00000    0.01227    0.01215 =
         0.03180   -0.00221   -0.00124   -0.00111
F1    3    0.500000    0.000000    0.500000    10.50000    0.01586    0.01466 =
         0.02823   -0.00482   -0.00074    0.00138
F2    3    0.500000    0.000000    1.000000    10.50000    0.01830    0.01878 =
         0.02337    0.00353   -0.00424    0.00094
F3    3    0.801259    0.393588    0.716688    11.00000    0.01546    0.01502 =
         0.03416   -0.00476   -0.00177    0.00367
RESI CCF3 3
O1    2    0.737392    0.515838    0.745886    11.00000    0.04379    0.02732 =
         0.07642   -0.02845   -0.01799    0.00522
C1    1    0.718554    0.571571    0.771781    11.00000    0.02734    0.02006 =
         0.04554   -0.01169   -0.00733    0.00021
C2    1    0.612437    0.607864    0.765674    11.00000    0.02841    0.03121 =
         0.06391   -0.01606   -0.00318   -0.00032
F1    3    0.551973    0.573918    0.802657    11.00000    0.03100    0.05859 =
         0.09846   -0.01241    0.01305   -0.00856
F2    3    0.599986    0.671044    0.776599    11.00000    0.04605    0.03018 =
         0.08296   -0.02206    0.00171    0.00995
F3    3    0.585767    0.610075    0.710946    11.00000    0.03890    0.06014 =
         0.07771   -0.01679   -0.02771    0.00446
C3    1    0.788253    0.621851    0.740829    11.00000    0.03131    0.03416 =
         0.05973   -0.00001   -0.00394   -0.00018
F4    3    0.877859    0.589571    0.732584    11.00000    0.02994    0.05627 =
         0.10738    0.00577    0.00475    0.00066
F5    3    0.758216    0.652469    0.688561    11.00000    0.05689    0.05871 =
         0.05656    0.01320   -0.00229   -0.00034
F6    3    0.794909    0.669307    0.772699    11.00000    0.06277    0.03325 =
         0.09996   -0.00401   -0.02874   -0.02080
C4    1    0.740167    0.551855    0.838162    11.00000    0.05518    0.03362 =
         0.05127   -0.00466   -0.01021   -0.00830
F7    3    0.835232    0.534380    0.844448    11.00000    0.06098    0.04556 =
         0.07807    0.00299   -0.03782   -0.01004
F8    3    0.707519    0.602223    0.868441    11.00000    0.12444    0.06374 =
         0.05044   -0.02559   -0.01546    0.00637
F9    3    0.698113    0.499173    0.862859    11.00000    0.07375    0.05948 =
         0.07286    0.01973   -0.00225   -0.01976
RESI 0
RESI CCF3 4
O1    2    0.997056    0.352198    0.693032    11.00000    0.01412    0.02649 =
         0.02541   -0.00016   -0.00262   -0.00418
C1    1    1.086149    0.368711    0.697464    11.00000    0.01463    0.02116 =
         0.02754   -0.00437   -0.00020   -0.00319
C2    1    1.157890    0.305471    0.722988    11.00000    0.01686    0.02935 =
         0.03406   -0.00163   -0.00240   -0.00114
F1    3    1.183576    0.264307    0.682611    11.00000    0.03966    0.02827 =
         0.04913   -0.01078   -0.00020    0.00677
F2    3    1.239376    0.321183    0.738543    11.00000    0.01797    0.04580 =
         0.06273   -0.00150   -0.01332   -0.00424
F3    3    1.116888    0.270357    0.769823    11.00000    0.03036    0.04121 =
         0.03896    0.00850   -0.00437   -0.00094
C3    1    1.078626    0.423511    0.737616    11.00000    0.02753    0.03323 =
         0.04161   -0.01567    0.00083   -0.00551
F4    3    1.000014    0.469005    0.727928    11.00000    0.04180    0.04332 =
         0.07617   -0.03237   -0.00559    0.01124
F5    3    1.072091    0.395873    0.795123    11.00000    0.05328    0.06523 =
         0.03758   -0.02356   -0.00031   -0.01429
F6    3    1.155477    0.455244    0.730357    11.00000    0.04092    0.04463 =
         0.07327   -0.03120    0.00136   -0.01854
C4    1    1.125511    0.397054    0.633902    11.00000    0.02170    0.02473 =
         0.03497   -0.00192    0.00425   -0.00506
F7    3    1.080585    0.460511    0.617113    11.00000    0.04248    0.02955 =
         0.05154    0.00817    0.00392   -0.00105
F8    3    1.220493    0.399463    0.630738    11.00000    0.02500    0.05085 =
         0.04765   -0.00275    0.00874   -0.01545
F9    3    1.108456    0.360834    0.594703    11.00000    0.04291    0.04280 =
         0.02923   -0.00747    0.00463   -0.01168
RESI 0
RESI CCF3 5
Part 1 31
O1    2    0.899949    0.300459    0.799821    31.00000    0.03105    0.05328 =
         0.02642    0.01064   -0.00496   -0.01999
C1    1    0.866442    0.274247    0.854950    31.00000    0.03252    0.03137 =
         0.02490   -0.00193   -0.00017   -0.00298
C2    1    0.782181    0.234018    0.852419    31.00000    0.04399    0.05295 =
         0.03892   -0.00341    0.01013   -0.02497
F1    3    0.816258    0.173653    0.839707    31.00000    0.08852    0.05639 =
         0.06047   -0.02155    0.01853   -0.04241
F2    3    0.731425    0.225103    0.904398    31.00000    0.06895    0.07383 =
         0.06149   -0.01315    0.03535   -0.04435
F3    3    0.721809    0.270169    0.810228    31.00000    0.03573    0.10153 =
         0.06467    0.00978   -0.01048   -0.02814
C3    1    0.829369    0.334108    0.888535    31.00000    0.04752    0.03412 =
         0.07140   -0.01380    0.01604   -0.00781
F4    3    0.888864    0.380282    0.879090    31.00000    0.07236    0.03498 =
         0.08674   -0.01829    0.01070   -0.01524
F5    3    0.741109    0.364227    0.871300    31.00000    0.05496    0.05328 =
         0.12670   -0.01594    0.01830    0.01612
F6    3    0.820646    0.314645    0.946680    31.00000    0.09107    0.08126 =
         0.05916   -0.03918    0.03506   -0.02857
C4    1    0.953328    0.227712    0.886042    31.00000    0.04872    0.03607 =
         0.02440    0.00545   -0.00107   -0.00135
F7    3    1.015582    0.264126    0.900786    31.00000    0.04788    0.06885 =
         0.03878   -0.00303   -0.01587   -0.00969
F8    3    0.926914    0.190311    0.936702    31.00000    0.06833    0.04834 =
         0.03234    0.01539   -0.00224   -0.00652
F9    3    1.000925    0.186402    0.850933    31.00000    0.07416    0.04075 =
         0.05104   -0.01276   -0.00056    0.01610
Part 0
RESI 0
RESI CCF3 6
Part 1 51
O1    2    0.605027    0.426526    0.733033    51.00000    0.01536    0.04929 =
         0.10780    0.03051   -0.01059   -0.01639
C1    1    0.516133    0.408822    0.732145    51.00000    0.01251    0.02044 =
         0.07004   -0.00089   -0.00113   -0.00641
C2    1    0.467271    0.397816    0.795480    51.00000    0.03202    0.03018 =
         0.07679   -0.00523    0.00014   -0.00322
F1    3    0.433507    0.455850    0.815260    51.00000    0.05720    0.04356 =
         0.08290   -0.01345    0.01641    0.00222
F2    3    0.392104    0.364203    0.798368    51.00000    0.03686    0.05770 =
         0.10608    0.00303    0.01236   -0.02674
F3    3    0.528488    0.362920    0.834206    51.00000    0.04520    0.04472 =
         0.06807    0.00836    0.00171   -0.00484
C3    1    0.534263    0.342710    0.706468    51.00000    0.06577    0.02585 =
         0.07605   -0.00842    0.00441   -0.00776
F4    3    0.602518    0.348542    0.661429    51.00000    0.08664    0.04353 =
         0.08705   -0.02810    0.02232   -0.00366
F5    3    0.567736    0.291198    0.746609    51.00000    0.09068    0.02068 =
         0.09447   -0.00158    0.00913    0.00397
F6    3    0.453442    0.330613    0.687020    51.00000    0.11107    0.05896 =
         0.10703   -0.03283   -0.01919   -0.04271
C4    1    0.450949    0.465474    0.692373    51.00000    0.02141    0.03381 =
         0.07215   -0.00584   -0.00617   -0.00097
F7    3    0.476311    0.463755    0.635951    51.00000    0.04619    0.05406 =
         0.06714    0.00296   -0.01244   -0.00475
F8    3    0.357032    0.461136    0.702328    51.00000    0.01628    0.06292 =
         0.09990   -0.01881   -0.01149    0.00122
F9    3    0.459701    0.526088    0.702822    51.00000    0.05314    0.02027 =
         0.10366    0.00111   -0.02470    0.00086
Part 0
RESI 0
RESI CCF3 7
O1    2    0.697914    0.487325    0.632254    11.00000    0.03854    0.06151 =
         0.03623    0.01104   -0.00234    0.00920
C1    1    0.731193    0.507263    0.575911    11.00000    0.03366    0.02349 =
         0.03060    0.00175   -0.00292    0.00095
C2    1    0.686171    0.581872    0.555178    11.00000    0.05542    0.02466 =
         0.05528    0.00131   -0.01877    0.00418
F1    3    0.731658    0.623351    0.577315    11.00000    0.07852    0.02691 =
         0.11991   -0.01885   -0.03337   -0.00064
F2    3    0.691127    0.598095    0.496547    11.00000    0.08636    0.05917 =
         0.05587    0.02889   -0.02113   -0.00727
F3    3    0.593953    0.593454    0.574194    11.00000    0.05281    0.04221 =
         0.08265   -0.00992   -0.01894    0.02056
C3    1    0.697832    0.462507    0.536142    11.00000    0.03482    0.04051 =
         0.07004   -0.01989   -0.00209   -0.00389
F4    3    0.712553    0.398438    0.561096    11.00000    0.05153    0.02783 =
         0.16322   -0.01952   -0.01433   -0.00399
F5    3    0.603268    0.479143    0.527513    11.00000    0.03968    0.06443 =
         0.07772   -0.02245   -0.01525   -0.00512
F6    3    0.745782    0.467603    0.482786    11.00000    0.06062    0.10968 =
         0.06974   -0.05661    0.00218   -0.01135
C4    1    0.844307    0.499773    0.570678    11.00000    0.03891    0.03041 =
         0.04386   -0.00423   -0.00197   -0.00692
F7    3    0.883959    0.435226    0.574189    11.00000    0.03158    0.03649 =
         0.08261   -0.01376    0.00012    0.00290
F8    3    0.878811    0.533584    0.521191    11.00000    0.05269    0.06976 =
         0.05317    0.00638    0.00604   -0.02560
F9    3    0.874125    0.522107    0.616183    11.00000    0.04264    0.05948 =
         0.06446   -0.01838   -0.01890   -0.00358
RESI 0
RESI CCF3 8
O1    2    0.853202    0.270495    0.687219    11.00000    0.02480    0.02513 =
         0.05360   -0.02179   -0.00489   -0.00201
C1    1    0.875624    0.216486    0.658265    11.00000    0.02470    0.01695 =
         0.03813   -0.01136   -0.00552   -0.00217
C2    1    0.945217    0.158797    0.693658    11.00000    0.03812    0.02024 =
         0.04013   -0.00666   -0.00657   -0.00288
F1    3    0.897547    0.126110    0.739742    11.00000    0.05844    0.03702 =
         0.03993    0.00006   -0.00691   -0.01107
F2    3    0.989376    0.113147    0.660864    11.00000    0.04996    0.02210 =
         0.05207   -0.01128   -0.00688    0.00850
F3    3    1.013789    0.184565    0.715444    11.00000    0.03877    0.03623 =
         0.05403   -0.00960   -0.01979   -0.00233
C3    1    0.925382    0.237185    0.595972    11.00000    0.03168    0.02348 =
         0.04347   -0.00581   -0.00628   -0.00109
F4    3    0.881281    0.296692    0.570026    11.00000    0.04722    0.02994 =
         0.06129    0.00958   -0.00228    0.00132
F5    3    1.018162    0.242644    0.600147    11.00000    0.03043    0.04015 =
         0.05199   -0.01180    0.00280   -0.00791
F6    3    0.923719    0.192559    0.559753    11.00000    0.05118    0.04175 =
         0.03494   -0.01274   -0.00578   -0.00461
C4    1    0.778335    0.191183    0.651609    11.00000    0.03248    0.02937 =
         0.04546   -0.01325   -0.00712   -0.00875
F7    3    0.727545    0.232700    0.610064    11.00000    0.03352    0.04907 =
         0.05962   -0.00998   -0.01809   -0.00649
F8    3    0.795328    0.129350    0.636057    11.00000    0.05252    0.03269 =
         0.05926   -0.02133   -0.00598   -0.01750
F9    3    0.723959    0.187258    0.701757    11.00000    0.03766    0.05044 =
         0.05391   -0.02007    0.00510   -0.02134
RESI 0
RESI CCF3 9
O1    2    0.426375    0.125671    1.027165    11.00000    0.04925    0.02119 =
         0.02688   -0.00508   -0.00115   -0.01481
C1    1    0.432371    0.188731    1.036805    11.00000    0.02784    0.02058 =
         0.02971   -0.00583   -0.00092   -0.00833
C2    1    0.460582    0.182891    1.101786    11.00000    0.02514    0.02870 =
         0.03565   -0.01138   -0.00221   -0.00496
F1    3    0.553877    0.157209    1.107363    11.00000    0.02426    0.04727 =
         0.05118   -0.00887   -0.00948   -0.00585
F2    3    0.445284    0.242576    1.120577    11.00000    0.05721    0.03614 =
         0.04744   -0.02284   -0.00973   -0.00633
F3    3    0.409223    0.142172    1.138567    11.00000    0.03141    0.04121 =
         0.02829   -0.00684    0.00099   -0.00745
C3    1    0.333510    0.235829    1.028190    11.00000    0.03512    0.03772 =
         0.04148   -0.00395   -0.00832   -0.00479
F4    3    0.294006    0.225763    0.980324    11.00000    0.04904    0.06071 =
         0.04917    0.00080   -0.02434   -0.01277
F5    3    0.270177    0.223264    1.074631    11.00000    0.02691    0.06669 =
         0.05558   -0.00626    0.00009    0.00172
F6    3    0.341700    0.301024    1.022069    11.00000    0.06065    0.02903 =
         0.07228   -0.00718   -0.01355    0.00543
C4    1    0.512002    0.219883    0.993782    11.00000    0.04477    0.02962 =
         0.04192   -0.00471    0.00489   -0.01737
F7    3    0.478664    0.242977    0.940309    11.00000    0.07661    0.03973 =
         0.03759    0.00348    0.00346   -0.02834
F8    3    0.541223    0.270744    1.013087    11.00000    0.05770    0.04392 =
         0.06264   -0.00757   -0.00035   -0.03488
F9    3    0.589192    0.173341    0.987774    11.00000    0.04706    0.05315 =
         0.06619   -0.00451    0.02932   -0.00893
RESI 0
RESI CCF3 10
O1    2    0.455031    0.103020    0.907614    11.00000    0.02606    0.02640 =
         0.01894    0.00236   -0.00459   -0.00690
C1    1    0.439166    0.110478    0.849097    11.00000    0.02428    0.02195 =
         0.01912    0.00199   -0.00512   -0.00261
C2    1    0.422250    0.042352    0.832738    11.00000    0.03550    0.02641 =
         0.02589   -0.00124   -0.00694   -0.00321
F1    3    0.331990    0.030325    0.851216    11.00000    0.04513    0.04117 =
         0.03527   -0.00453   -0.00710   -0.02067
F2    3    0.432440    0.041094    0.774725    11.00000    0.05401    0.03683 =
         0.02804   -0.01044   -0.00457   -0.00549
F3    3    0.483882   -0.008515    0.859456    11.00000    0.05830    0.02265 =
         0.05337   -0.00012   -0.02204    0.00296
C3    1    0.531427    0.132830    0.812258    11.00000    0.03316    0.03351 =
         0.02321    0.00398   -0.00330   -0.00615
F4    3    0.565336    0.177669    0.836473    11.00000    0.04237    0.04855 =
         0.03186    0.00336   -0.00483   -0.02511
F5    3    0.602824    0.080064    0.810556    11.00000    0.03145    0.05121 =
         0.03769    0.00301    0.00167    0.00339
F6    3    0.512706    0.158784    0.756337    11.00000    0.04232    0.04608 =
         0.02044    0.00871   -0.00333   -0.01051
C4    1    0.349495    0.165668    0.833911    11.00000    0.03249    0.02717 =
         0.02641    0.00094   -0.00810    0.00107
F7    3    0.371763    0.226847    0.833181    11.00000    0.05474    0.02292 =
         0.04569    0.00031   -0.01347    0.00176
F8    3    0.316514    0.163919    0.781533    11.00000    0.03882    0.03874 =
         0.03107    0.00174   -0.01626    0.00253
F9    3    0.276984    0.157599    0.874838    11.00000    0.02990    0.04857 =
         0.03833   -0.00030   -0.00221    0.00496
RESI 0
RESI CCF3 11
Part 1 71
O1    2    0.306711    0.044485    0.981550    71.00000    0.01772    0.02654 =
         0.02627    0.00094   -0.00177   -0.00798
C1    1    0.228834    0.022974    1.014156    71.00000    0.01773    0.02285 =
         0.02377   -0.00108   -0.00420   -0.00732
C2    1    0.149753    0.084501    1.024405    71.00000    0.01924    0.03605 =
         0.03642    0.00236   -0.00096   -0.00005
F1    3    0.176156    0.115925    1.065936    71.00000    0.04623    0.03327 =
         0.04507   -0.01419   -0.00135    0.00755
F2    3    0.062925    0.067434    1.042472    71.00000    0.01768    0.06833 =
         0.05327   -0.00037    0.00218   -0.00362
F3    3    0.140565    0.129217    0.974389    71.00000    0.03710    0.04495 =
         0.04458    0.01208   -0.00181    0.01476
C3    1    0.186703   -0.024018    0.979968    71.00000    0.04640    0.04479 =
         0.02973   -0.00473   -0.00847   -0.02707
F4    3    0.254494   -0.065633    0.957044    71.00000    0.07678    0.03965 =
         0.04864   -0.02102    0.00057   -0.02392
F5    3    0.136626    0.013364    0.935054    71.00000    0.05593    0.07329 =
         0.03628    0.00139   -0.02437   -0.03335
F6    3    0.123730   -0.058616    1.014962    71.00000    0.06062    0.05791 =
         0.05739   -0.00403   -0.00496   -0.04581
C4    1    0.259617   -0.016588    1.075252    71.00000    0.02392    0.02446 =
         0.02615   -0.00355   -0.00314   -0.00540
F7    3    0.306738   -0.077824    1.070581    71.00000    0.05485    0.02423 =
         0.03643   -0.00050   -0.00741    0.00338
F8    3    0.186031   -0.022754    1.115959    71.00000    0.03153    0.04706 =
         0.02590    0.00589   -0.00015   -0.01066
F9    3    0.321572    0.016578    1.096634    71.00000    0.03322    0.04275 =
         0.02845   -0.00010   -0.01230   -0.01436
Part 0
RESI 0
RESI CCF3 1
Part 1 41
O1    2    0.428355    0.113515    0.541122    41.00000    0.03501    0.01328 =
         0.02556   -0.00844   -0.00406   -0.00164
C1    1    0.414244    0.174371    0.560714    41.00000    0.02486    0.01677 =
         0.02225   -0.00696   -0.00279   -0.00069
C2    1    0.305544    0.207270    0.558303    41.00000    0.02964    0.02718 =
         0.03515   -0.01235   -0.00394    0.00200
F1    3    0.251102    0.176250    0.601117    41.00000    0.03143    0.04289 =
         0.06186   -0.01971    0.01201   -0.01108
F2    3    0.292475    0.272479    0.563188    41.00000    0.04236    0.02277 =
         0.04694   -0.01212   -0.00374    0.01179
F3    3    0.272910    0.201983    0.506692    41.00000    0.03939    0.04802 =
         0.04859   -0.01871   -0.02428    0.01046
C3    1    0.478672    0.222829    0.521837    41.00000    0.03656    0.02086 =
         0.04535   -0.00858    0.00637   -0.00609
F4    3    0.566131    0.188987    0.509836    41.00000    0.03515    0.03599 =
         0.09366   -0.01371    0.02471   -0.00770
F5    3    0.438629    0.249117    0.470875    41.00000    0.08155    0.02241 =
         0.03135    0.00004    0.00551   -0.00836
F6    3    0.490724    0.273478    0.548918    41.00000    0.05514    0.02807 =
         0.06753   -0.01657    0.00437   -0.02029
C4    1    0.443246    0.160682    0.625548    41.00000    0.04632    0.02293 =
         0.03121   -0.01029   -0.01366    0.00053
F7    3    0.540345    0.146979    0.627229    41.00000    0.04826    0.04597 =
         0.06490   -0.01858   -0.03510    0.00632
F8    3    0.409934    0.213587    0.653377    41.00000    0.07538    0.02709 =
         0.03144   -0.01616   -0.01800    0.00348
F9    3    0.406113    0.107885    0.656274    41.00000    0.08473    0.02493 =
         0.02374   -0.00131   -0.00781   -0.00655
Part 0
RESI 0
RESI CCF3 2
part 1 81
O1    2    0.449437    0.114173    0.416294    81.00000    0.02358    0.02819 =
         0.02480   -0.00040   -0.00869   -0.00599
C1    1    0.437332    0.128788    0.357309    81.00000    0.02171    0.02344 =
         0.02206   -0.00240   -0.00170   -0.00344
C2    1    0.330438    0.163225    0.344805    81.00000    0.02808    0.02812 =
         0.02564   -0.00490   -0.00332    0.00103
F1    3    0.270487    0.117565    0.352841    81.00000    0.02326    0.03948 =
         0.03404   -0.00570   -0.00675   -0.00263
F2    3    0.322836    0.196243    0.289611    81.00000    0.04055    0.03724 =
         0.03147    0.00040   -0.01388    0.00391
F3    3    0.299133    0.207237    0.381928    81.00000    0.04094    0.03952 =
         0.04032   -0.01867   -0.00730    0.01252
C3    1    0.508344    0.178473    0.328495    81.00000    0.03353    0.03650 =
         0.03671    0.00035   -0.00252   -0.01103
F4    3    0.596556    0.158727    0.348619    81.00000    0.02976    0.05488 =
         0.05325    0.00695   -0.00677   -0.02066
F5    3    0.476333    0.240387    0.341104    81.00000    0.06224    0.02844 =
         0.04813    0.00193   -0.00920   -0.01937
F6    3    0.519365    0.183076    0.269250    81.00000    0.05556    0.06236 =
         0.03063    0.00550    0.00518   -0.02322
C4    1    0.460187    0.063493    0.328423    81.00000    0.01996    0.03484 =
         0.03544   -0.01016   -0.00020    0.00170
F7    3    0.555896    0.041312    0.326145    81.00000    0.02435    0.04623 =
         0.05042   -0.01679    0.00179    0.00654
F8    3    0.431761    0.072494    0.273670    81.00000    0.04310    0.05226 =
         0.03427   -0.02153   -0.00386    0.00240
F9    3    0.418540    0.014121    0.362595    81.00000    0.04167    0.02378 =
         0.04505   -0.00752    0.00428   -0.00684
Part 0
RESI 0
RESI CCF3 12
Part 1 21
O1    2    0.304263    0.045651    0.481764    21.00000    0.01474    0.02795 =
         0.02279   -0.00762   -0.00493   -0.00682
C1    1    0.229757    0.012841    0.505929    21.00000    0.01203    0.02642 =
         0.02622   -0.00731   -0.00150   -0.00416
C2    1    0.210430   -0.034035    0.463143    21.00000    0.02432    0.02504 =
         0.03346   -0.00927   -0.00339   -0.00914
F1    3    0.162823    0.000984    0.418049    21.00000    0.05967    0.05643 =
         0.04265   -0.00459   -0.03195   -0.01883
F2    3    0.156872   -0.080565    0.490578    21.00000    0.04104    0.02718 =
         0.06004   -0.00293   -0.00881   -0.01939
F3    3    0.294292   -0.065876    0.442343    21.00000    0.04102    0.03992 =
         0.06694   -0.02834    0.00913   -0.00297
C3    1    0.258300   -0.031898    0.566093    21.00000    0.06884    0.08440 =
         0.03467    0.00958   -0.01234   -0.05790
F4    3    0.298633    0.004372    0.598202    21.00000    0.10190    0.13931 =
         0.02551    0.01621   -0.02340   -0.09355
F5    3    0.319794   -0.086597    0.556845    21.00000    0.07562    0.06005 =
         0.10817    0.04841   -0.05731   -0.02172
F6    3    0.174512   -0.046183    0.598160    21.00000    0.09488    0.12016 =
         0.04366    0.01222   -0.00160   -0.08464
C4    1    0.137405    0.064279    0.514378    21.00000    0.02014    0.03963 =
         0.10526   -0.03993    0.00876   -0.01148
F7    3    0.144083    0.092691    0.563035    21.00000    0.05248    0.09104 =
         0.12536   -0.08510    0.04569   -0.03742
F8    3    0.057489    0.035149    0.524391    21.00000    0.01617    0.06701 =
         0.13366   -0.05738    0.02235   -0.01812
F9    3    0.126805    0.113031    0.466750    21.00000    0.03186    0.02764 =
         0.13142   -0.01563   -0.02362    0.01109
Part 0
RESI 0
RESI FBEN 13
C1    1    0.041532    0.271891    0.365631    11.00000    0.02691    0.02642 =
         0.03594   -0.01055   -0.00252   -0.00433
C2    1   -0.033547    0.317327    0.340459    11.00000    0.02941    0.02965 =
         0.02675   -0.00505   -0.00549   -0.01235
C3    1   -0.080114    0.370668    0.366255    11.00000    0.02627    0.02294 =
         0.04283    0.00014   -0.00306   -0.00494
AFIX  43
H3    6   -0.131653    0.401678    0.347864    11.00000   -1.20000
AFIX   0
C4    1   -0.049362    0.377984    0.420474    11.00000    0.03968    0.02531 =
         0.03883   -0.01172    0.01025   -0.01066
AFIX  43
H4    6   -0.080394    0.414325    0.439967    11.00000   -1.20000
AFIX   0
C5    1    0.026318    0.332442    0.446063    11.00000    0.04351    0.03436 =
         0.02594   -0.00611   -0.00303   -0.01749
AFIX  43
H5    6    0.046995    0.338026    0.483029    11.00000   -1.20000
AFIX   0
C6    1    0.072144    0.279259    0.418977    11.00000    0.02918    0.03154 =
         0.03698   -0.00415   -0.00903   -0.00352
AFIX  43
H6    6    0.124070    0.248170    0.436874    11.00000   -1.20000
AFIX   0
F1    3    0.082299    0.220776    0.336748    11.00000    0.04730    0.04892 =
         0.05879   -0.02928   -0.01310    0.01200
F2    3   -0.062910    0.306987    0.286754    11.00000    0.04622    0.03955 =
         0.03492   -0.00940   -0.01604   -0.00977
RESI 0
RESI FBEN 14
C1    1   -0.215548    0.239008    0.382521    11.00000    0.02449    0.02034 =
         0.04334   -0.00772    0.00064   -0.00578
C2    1   -0.278137    0.280440    0.344556    11.00000    0.03012    0.02869 =
         0.02785   -0.01137    0.00031   -0.00872
C3    1   -0.349934    0.328398    0.363476    11.00000    0.02816    0.03040 =
         0.04642   -0.01081   -0.00675    0.00096
AFIX  43
H3    6   -0.393734    0.356505    0.336835    11.00000   -1.20000
AFIX   0
C4    1   -0.355912    0.334134    0.422936    11.00000    0.03309    0.04342 =
         0.05132   -0.02691    0.01219   -0.00872
AFIX  43
H4    6   -0.404444    0.367031    0.437692    11.00000   -1.20000
AFIX   0
C5    1   -0.292077    0.292550    0.461202    11.00000    0.05415    0.04993 =
         0.03020   -0.01016    0.00468   -0.02559
AFIX  43
H5    6   -0.297170    0.297366    0.501932    11.00000   -1.20000
AFIX   0
C6    1   -0.221106    0.244177    0.441156    11.00000    0.04722    0.02908 =
         0.04126    0.00387   -0.01254   -0.01483
AFIX  43
H6    6   -0.177462    0.215363    0.467480    11.00000   -1.20000
AFIX   0
F1    3   -0.146052    0.194827    0.357470    11.00000    0.03212    0.03234 =
         0.08328   -0.02263   -0.00599    0.00645
F2    3   -0.265256    0.272331    0.285432    11.00000    0.04725    0.04497 =
         0.03211   -0.01739    0.00005   -0.00548
RESI 0
RESI FBEN 15
C1    1    0.064830    0.105284    0.271031    11.00000    0.02511    0.03276 =
         0.02817   -0.01006   -0.00372   -0.00561
C2    1    0.112243    0.147038    0.229070    11.00000    0.02533    0.02510 =
         0.02751   -0.00699   -0.00629   -0.00120
C3    1    0.202866    0.126423    0.204564    11.00000    0.02614    0.04204 =
         0.02676   -0.01122   -0.00190   -0.00321
AFIX  43
H3    6    0.234920    0.155877    0.175436    11.00000   -1.20000
AFIX   0
C4    1    0.246070    0.060778    0.223959    11.00000    0.03292    0.04165 =
         0.04133   -0.02168   -0.00864    0.00556
AFIX  43
H4    6    0.309262    0.044704    0.207994    11.00000   -1.20000
AFIX   0
C5    1    0.199033    0.018500    0.265924    11.00000    0.04576    0.02791 =
         0.05489   -0.01215   -0.02039    0.00247
AFIX  43
H5    6    0.230048   -0.026473    0.278289    11.00000   -1.20000
AFIX   0
C6    1    0.106739    0.040354    0.290667    11.00000    0.04545    0.03412 =
         0.03876    0.00136   -0.01248   -0.01490
AFIX  43
H6    6    0.074223    0.011368    0.319972    11.00000   -1.20000
AFIX   0
F1    3   -0.027216    0.131504    0.290542    11.00000    0.02597    0.04896 =
         0.03286   -0.01165    0.00281   -0.00860
F2    3    0.062303    0.210991    0.210962    11.00000    0.02551    0.02566 =
         0.04372   -0.00288   -0.00738   -0.00081
RESI 0
RESI FBEN 16
C1    1   -0.184979    0.084283    0.233360    11.00000    0.02072    0.03402 =
         0.03741   -0.01857   -0.00236   -0.00373
C2    1   -0.104416    0.076760    0.194979    11.00000    0.02199    0.02703 =
         0.02700   -0.00732   -0.00437   -0.00631
C3    1   -0.063984    0.015294    0.179886    11.00000    0.02664    0.03496 =
         0.02606   -0.00990   -0.00380    0.00091
AFIX  43
H3    6   -0.008329    0.010608    0.152870    11.00000   -1.20000
AFIX   0
C4    1   -0.108067   -0.039937    0.205885    11.00000    0.04255    0.02646 =
         0.03638   -0.00919   -0.01479    0.00012
AFIX  43
H4    6   -0.082215   -0.083411    0.196373    11.00000   -1.20000
AFIX   0
C5    1   -0.188710   -0.032835    0.245272    11.00000    0.04124    0.03756 =
         0.03424   -0.00083   -0.00927   -0.01634
AFIX  43
H5    6   -0.217110   -0.071494    0.262685    11.00000   -1.20000
AFIX   0
C6    1   -0.228758    0.029836    0.259742    11.00000    0.02794    0.05122 =
         0.03598   -0.01222    0.00190   -0.01447
AFIX  43
H6    6   -0.284260    0.035071    0.286808    11.00000   -1.20000
AFIX   0
F1    3   -0.218722    0.148656    0.245555    11.00000    0.02589    0.03902 =
         0.05893   -0.02638    0.00598   -0.00344
F2    3   -0.065235    0.134671    0.172914    11.00000    0.02786    0.02999 =
         0.03558   -0.00681   -0.00134   -0.00834
RESI 0
C1    1   -0.247178    0.307436    0.145868    11.00000    0.02181    0.03920 =
         0.03636   -0.00461   -0.00839    0.00113
C2    1   -0.181370    0.266505    0.111672    11.00000    0.02871    0.03163 =
         0.03077   -0.00660   -0.01076   -0.00414
C3    1   -0.083375    0.276752    0.101374    11.00000    0.02881    0.03087 =
         0.02553   -0.00653   -0.00556   -0.00256
C4    1   -0.051397    0.328441    0.125238    11.00000    0.02865    0.03084 =
         0.03036   -0.00197   -0.00957   -0.00856
C5    1   -0.116164    0.369436    0.158314    11.00000    0.03947    0.02465 =
         0.03740   -0.00528   -0.01202   -0.00525
C6    1   -0.214563    0.360066    0.168512    11.00000    0.03470    0.02711 =
         0.03856   -0.00614   -0.00642    0.00492
C7    1   -0.352632    0.297078    0.156045    11.00000    0.02287    0.05911 =
         0.06160   -0.01498   -0.00941   -0.00130
AFIX 137
H7A   6   -0.386869    0.316332    0.120020    11.00000   -1.50000
H7B   6   -0.383476    0.319600    0.189074    11.00000   -1.50000
H7C   6   -0.355852    0.248592    0.165634    11.00000   -1.50000
AFIX   0
C8    1   -0.219471    0.214865    0.083385    11.00000    0.04094    0.04774 =
         0.04647   -0.02056   -0.01140   -0.01228
AFIX 137
H8A   6   -0.263463    0.238203    0.052742    11.00000   -1.50000
H8B   6   -0.254912    0.186358    0.113776    11.00000   -1.50000
H8C   6   -0.164706    0.186602    0.065325    11.00000   -1.50000
AFIX   0
C9    1   -0.011190    0.235703    0.063305    11.00000    0.03917    0.04742 =
         0.03318   -0.01438    0.00119   -0.00346
AFIX 137
H9A   6    0.007897    0.265007    0.026998    11.00000   -1.50000
H9B   6   -0.041165    0.199411    0.052857    11.00000   -1.50000
H9C   6    0.046584    0.216030    0.085335    11.00000   -1.50000
AFIX   0
C10   1    0.053285    0.341213    0.111141    11.00000    0.03441    0.04586 =
         0.04743   -0.00531   -0.00497   -0.01459
AFIX 137
H10A  6    0.088420    0.308018    0.087280    11.00000   -1.50000
H10B  6    0.085313    0.336954    0.148226    11.00000   -1.50000
H10C  6    0.053491    0.386888    0.088844    11.00000   -1.50000
AFIX   0
C11   1   -0.082058    0.427448    0.180621    11.00000    0.05858    0.03298 =
         0.06046   -0.01825   -0.00608   -0.01338
AFIX 137
H11A  6   -0.014279    0.413930    0.191251    11.00000   -1.50000
H11B  6   -0.123324    0.438611    0.215633    11.00000   -1.50000
H11C  6   -0.086631    0.467120    0.149327    11.00000   -1.50000
AFIX   0
C12   1   -0.284029    0.409086    0.200503    11.00000    0.05133    0.03700 =
         0.06889   -0.01551    0.00427    0.00946
AFIX 137
H12A  6   -0.282146    0.455249    0.179712    11.00000   -1.50000
H12B  6   -0.264945    0.405285    0.241207    11.00000   -1.50000
H12C  6   -0.350241    0.398654    0.201429    11.00000   -1.50000
AFIX   0
RESI CCF3 18
PART 2  61
O1    2    0.297186    0.055986    0.480925    61.00000    0.01286    0.02564 =
         0.02643    0.00086    0.00165   -0.00177
C1    1    0.221531    0.022698    0.504830    61.00000    0.01919    0.02324 =
         0.02673    0.00001   -0.00357   -0.00710
C2    1    0.124548    0.072352    0.494046    61.00000    0.01930    0.04454 =
         0.08584   -0.01445   -0.01671    0.00887
F1    3    0.103169    0.076606    0.438165    61.00000    0.03868    0.10091 =
         0.07278    0.00608   -0.03439   -0.00400
F2    3    0.050275    0.050038    0.527926    61.00000    0.02201    0.07837 =
         0.11801   -0.05298    0.01486   -0.00834
F3    3    0.137642    0.131520    0.505356    61.00000    0.06511    0.04144 =
         0.10995   -0.03031    0.00111    0.01954
C3    1    0.234357   -0.002474    0.571299    61.00000    0.05120    0.06646 =
         0.02885    0.00588   -0.00692   -0.03591
F4    3    0.328943   -0.022080    0.580669    61.00000    0.05312    0.12156 =
         0.03858    0.04225   -0.02292   -0.03449
F5    3    0.209466    0.048122    0.600744    61.00000    0.12314    0.10909 =
         0.04365   -0.03465    0.02896   -0.08110
F6    3    0.194257   -0.057087    0.596241    61.00000    0.08959    0.09952 =
         0.04033    0.01187   -0.00929   -0.06717
C4    1    0.222363   -0.035030    0.469547    61.00000    0.03276    0.03131 =
         0.04124   -0.00259   -0.01017   -0.00550
F7    3    0.299014   -0.082457    0.479834    61.00000    0.07337    0.03960 =
         0.06656   -0.02508   -0.01590    0.01970
F8    3    0.141418   -0.061602    0.478388    61.00000    0.05393    0.05946 =
         0.09043   -0.03368    0.00499   -0.03070
F9    3    0.228039   -0.013429    0.411838    61.00000    0.07461    0.04859 =
         0.03784   -0.00850   -0.01509   -0.02267
PART 0
RESI 0
RESI CCF3 19
PART 2  -31
O1    2    0.904448    0.293503    0.799467   -31.00000    0.01839    0.05662 =
         0.02324    0.02208    0.00001    0.00308
C1    1    0.871237    0.279285    0.857393   -31.00000    0.03105    0.04504 =
         0.02423    0.01255    0.00183   -0.02676
C2    1    0.900274    0.328169    0.895615   -31.00000    0.04855    0.03754 =
         0.04371    0.00450   -0.00721   -0.01647
F1    3    0.995122    0.312529    0.904416   -31.00000    0.04841    0.05187 =
         0.05991   -0.00780   -0.02353   -0.01278
F2    3    0.852657    0.323879    0.948784   -31.00000    0.07583    0.05919 =
         0.04937   -0.02731    0.00770   -0.01728
F3    3    0.882397    0.389922    0.864270   -31.00000    0.05285    0.03474 =
         0.09895    0.01422    0.00272   -0.00605
C3    1    0.757854    0.284724    0.861548   -31.00000    0.04636    0.09860 =
         0.04649   -0.01209    0.01336   -0.04278
F4    3    0.735068    0.250490    0.819895   -31.00000    0.04637    0.12943 =
         0.05984   -0.00922   -0.00941   -0.05408
F5    3    0.719464    0.349360    0.854335   -31.00000    0.04054    0.10417 =
         0.07235   -0.01102    0.00045   -0.00508
F6    3    0.724851    0.253523    0.913165   -31.00000    0.07306    0.09285 =
         0.05839   -0.01462    0.03494   -0.05324
C4    1    0.918743    0.205807    0.880206   -31.00000    0.08376    0.03884 =
         0.02834    0.00372    0.00276   -0.02646
F7    3    0.877228    0.160486    0.859770   -31.00000    0.12903    0.05345 =
         0.04506   -0.01577    0.00584   -0.04643
F8    3    0.901274    0.193379    0.939096   -31.00000    0.09653    0.04555 =
         0.02525    0.01098    0.00414   -0.01367
F9    3    1.012904    0.195589    0.864529   -31.00000    0.07610    0.03949 =
         0.02988    0.00429   -0.00567    0.00915
PART 0
RESI 0

RESI CCF3 22
PART 2  -41
O1    2    0.432410    0.120947    0.533798   -41.00000    0.02169    0.02545 =
         0.04305   -0.00311   -0.00275   -0.00793
C1    1    0.419358    0.165586    0.572275   -41.00000    0.01837    0.01845 =
         0.04681   -0.00224    0.00391   -0.00761
C2    1    0.520146    0.165694    0.595576   -41.00000    0.03150    0.04763 =
         0.06667   -0.02027   -0.01542   -0.00322
F1    3    0.589035    0.164038    0.552163   -41.00000    0.02468    0.08006 =
         0.09564   -0.00842    0.00376   -0.00465
F2    3    0.520950    0.218065    0.621922   -41.00000    0.04263    0.09315 =
         0.15353   -0.07612   -0.01758   -0.02224
F3    3    0.539985    0.110448    0.635903   -41.00000    0.06033    0.07190 =
         0.07530   -0.00394   -0.02596    0.00315
C3    1    0.345837    0.144857    0.624150   -41.00000    0.04549    0.07780 =
         0.04213    0.01012    0.01375   -0.01814
F4    3    0.254971    0.161937    0.607605   -41.00000    0.03486    0.05365 =
         0.05556   -0.01743    0.02627   -0.01573
F5    3    0.360797    0.078458    0.639608   -41.00000    0.08822    0.08044 =
         0.09354    0.03786    0.03811   -0.01672
F6    3    0.352267    0.173464    0.670615   -41.00000    0.04435    0.13863 =
         0.04434   -0.01092    0.00987   -0.01303
C4    1    0.379836    0.236477    0.538789   -41.00000    0.04599    0.02774 =
         0.04726   -0.00028    0.00435    0.00713
F7    3    0.310450    0.234017    0.504093   -41.00000    0.06236    0.06406 =
         0.05765   -0.00282   -0.01431    0.00714
F8    3    0.345530    0.277162    0.578277   -41.00000    0.05082    0.03069 =
         0.07194   -0.01459   -0.00073    0.01643
F9    3    0.452152    0.262118    0.505146   -41.00000    0.06359    0.03756 =
         0.05635    0.00487    0.00984   -0.00332
PART 0
RESI 0
RESI CCF3 23
PART 2  -51
O1    2    0.599935    0.435277    0.739684   -51.00000    0.01599    0.01814 =
         0.02520   -0.01610    0.00479   -0.00026
C1    1    0.519019    0.411181    0.728788   -51.00000    0.02114    0.02145 =
         0.04466   -0.00259    0.00426   -0.00827
C2    1    0.445907    0.467511    0.694328   -51.00000    0.02639    0.03119 =
         0.07312    0.00864   -0.01343   -0.01139
F1    3    0.415901    0.515166    0.727541   -51.00000    0.07435    0.03032 =
         0.12556   -0.00665   -0.01411    0.00494
F2    3    0.368762    0.444907    0.679833   -51.00000    0.02312    0.05850 =
         0.10265    0.00009   -0.02094   -0.01523
F3    3    0.488169    0.499640    0.646285   -51.00000    0.03000    0.06615 =
         0.08336    0.03938   -0.00835   -0.00678
C3    1    0.526811    0.349186    0.698119   -51.00000    0.06610    0.03352 =
         0.05862   -0.02007    0.00661   -0.00504
F4    3    0.602653    0.303718    0.714742   -51.00000    0.09163    0.04912 =
         0.09689   -0.01463    0.01349    0.03440
F5    3    0.534773    0.362725    0.638918   -51.00000    0.08804    0.16157 =
         0.04844   -0.04543    0.00123   -0.03786
F6    3    0.448061    0.318201    0.710778   -51.00000    0.10375    0.05821 =
         0.08718   -0.03116   -0.00753   -0.04245
C4    1    0.474149    0.390484    0.793424   -51.00000    0.03601    0.03246 =
         0.05635   -0.00528    0.01166   -0.00953
F7    3    0.518915    0.330766    0.818094   -51.00000    0.04913    0.04313 =
         0.06160    0.01369    0.00525   -0.01654
F8    3    0.379728    0.390492    0.796153   -51.00000    0.03416    0.06226 =
         0.07899   -0.00349    0.02818   -0.01032
F9    3    0.487949    0.436345    0.825253   -51.00000    0.09434    0.07912 =
         0.08113   -0.04298    0.00940   -0.02466
PART 0
RESI 0
RESI FBEN 24

RESI CCF3 25
PART 3  91
O1    2    0.306128    0.037573    0.514652    91.00000    0.01492    0.03714 =
         0.05523   -0.00675   -0.00465   -0.00501
C1    1    0.216756    0.019318    0.513324    91.00000    0.01768    0.03283 =
         0.04124   -0.01075   -0.00198   -0.01044
C2    1    0.174836   -0.006261    0.576793    91.00000    0.08153    0.09095 =
         0.04152   -0.00577    0.00336   -0.05134
F1    3    0.227421   -0.062468    0.601091    91.00000    0.09672    0.10502 =
         0.04492    0.01647   -0.01098   -0.04928
F2    3    0.085385   -0.020493    0.577214    91.00000    0.06379    0.08582 =
         0.09802    0.00788    0.03349   -0.03832
F3    3    0.174332    0.039069    0.611336    91.00000    0.14084    0.11739 =
         0.05442   -0.03718    0.03883   -0.06307
C3    1    0.143155    0.080845    0.487607    91.00000    0.02405    0.04042 =
         0.09856   -0.01341   -0.01625    0.00828
F4    3    0.176336    0.111339    0.436151    91.00000    0.03897    0.03619 =
         0.11980    0.01456   -0.01065    0.00979
F5    3    0.116856    0.122338    0.527064    91.00000    0.04416    0.05488 =
         0.13155   -0.04161    0.01748    0.00272
F6    3    0.060279    0.062003    0.477967    91.00000    0.01558    0.14963 =
         0.13672   -0.02159   -0.01984   -0.01304
C4    1    0.231450   -0.041650    0.479991    91.00000    0.03654    0.04149 =
         0.05344   -0.01544    0.00114   -0.00479
F7    3    0.261724   -0.027136    0.423107    91.00000    0.05573    0.05027 =
         0.04497   -0.01879    0.00157    0.00348
F8    3    0.158638   -0.077041    0.488285    91.00000    0.05974    0.03876 =
         0.07129   -0.01418    0.00291   -0.01659
F9    3    0.302011   -0.087938    0.505762    91.00000    0.09262    0.04406 =
         0.09691   -0.01165   -0.01870    0.02550
PART 0
RESI 0
RESI CCF3 26
PART 2  -71
O1    2    0.303467    0.052403    0.979320   -71.00000    0.01545    0.03490 =
         0.01658    0.00325   -0.00854    0.00442
C1    1    0.227706    0.025024    1.008620   -71.00000    0.02403    0.03997 =
         0.03715    0.00525    0.00203   -0.00101
C2    1    0.223832    0.028402    1.076159   -71.00000    0.03212    0.05375 =
         0.03889    0.00806    0.00294   -0.00221
F1    3    0.310557    0.007650    1.097507   -71.00000    0.03811    0.05630 =
         0.03589    0.01034   -0.00387   -0.01049
F2    3    0.164576   -0.013196    1.105625   -71.00000    0.03184    0.07159 =
         0.03211    0.01575   -0.00342   -0.01163
F3    3    0.185633    0.088671    1.087266   -71.00000    0.08227    0.05893 =
         0.05078   -0.00776   -0.00132    0.00830
C3    1    0.134795    0.068982    0.982721   -71.00000    0.02046    0.05735 =
         0.05432   -0.02620   -0.01442   -0.00303
F4    3    0.125621    0.059382    0.927816   -71.00000    0.07521    0.08580 =
         0.04443   -0.01002   -0.01811   -0.02414
F5    3    0.132715    0.134537    0.981281   -71.00000    0.02778    0.04765 =
         0.03164   -0.00983   -0.00739    0.00565
F6    3    0.058905    0.049959    1.018384   -71.00000    0.01910    0.08668 =
         0.05950   -0.03123   -0.00482   -0.00979
C4    1    0.240705   -0.049977    1.001030   -71.00000    0.06361    0.04557 =
         0.06490   -0.00337    0.01027   -0.01485
F7    3    0.298883   -0.060847    0.953420   -71.00000    0.07310    0.04381 =
         0.05415   -0.02050    0.00589   -0.01825
F8    3    0.161744   -0.078510    1.005699   -71.00000    0.07899    0.05775 =
         0.08220   -0.01309    0.02061   -0.03730
F9    3    0.292059   -0.086998    1.044883   -71.00000    0.08716    0.04068 =
         0.07233    0.00887    0.00820    0.01206
PART 0
RESI 0
RESI CCF3 27
PART 2  -81
O1    2    0.406211    0.108130    0.418440   -81.00000    0.01839    0.07180 =
         0.03549    0.01528   -0.00955    0.00578
C1    1    0.443027    0.128868    0.364642   -81.00000    0.02337    0.03274 =
         0.03531   -0.00180   -0.00352    0.00082
C2    1    0.523656    0.172652    0.364083   -81.00000    0.03892    0.05933 =
         0.06582   -0.01806    0.00165   -0.01849
F1    3    0.484693    0.233403    0.376764   -81.00000    0.08952    0.05232 =
         0.09547   -0.02074    0.00540   -0.02627
F2    3    0.574100    0.175062    0.311886   -81.00000    0.04178    0.05952 =
         0.07116    0.00441    0.00766   -0.01490
F3    3    0.582205    0.145607    0.406560   -81.00000    0.02995    0.12281 =
         0.07378   -0.05489   -0.01062   -0.01133
C3    1    0.485537    0.065337    0.335844   -81.00000    0.03299    0.04666 =
         0.06045   -0.01689    0.00497   -0.00616
F4    3    0.420145    0.023829    0.343040   -81.00000    0.04434    0.04731 =
         0.07412   -0.03086    0.00822   -0.00955
F5    3    0.569458    0.039279    0.359559   -81.00000    0.02961    0.04999 =
         0.05706   -0.01345    0.01239    0.00522
F6    3    0.493498    0.083599    0.277523   -81.00000    0.05180    0.10033 =
         0.05223   -0.03893   -0.00044   -0.01011
C4    1    0.352614    0.168254    0.332629   -81.00000    0.03633    0.04694 =
         0.03295    0.00533   -0.00405    0.00214
F7    3    0.291388    0.126315    0.327537   -81.00000    0.04733    0.07759 =
         0.05443   -0.01032   -0.01815   -0.01081
F8    3    0.379416    0.196791    0.279483   -81.00000    0.06131    0.07887 =
         0.04472    0.02556   -0.00114    0.01173
F9    3    0.307273    0.214570    0.363839   -81.00000    0.04387    0.03853 =
         0.05146    0.00686   -0.00424    0.01369
PART 0
RESI 0

HKLF 4




REM  P-1_a.res in P-1
REM wR2 = 0.1407, GooF = S = 1.031, Restrained GooF = 0.867 for all data
REM R1 = 0.0519 for 21762 Fo > 4sig(Fo) and 0.0686 for all 27716 data
REM 2874 parameters refined using 55435 restraints

END

WGHT      0.0639      9.2782

REM Highest difference peak  0.886,  deepest hole -0.481,  1-sigma level  0.071
Q1    1   0.2364 -0.0917  0.5002  11.00000  0.05    0.89
Q2    1   0.7381  0.5093  0.6401  11.00000  0.05    0.88
Q3    1   0.8561  0.5552  0.7189  11.00000  0.05    0.88
Q4    1   1.1216  0.3119  0.7902  11.00000  0.05    0.85
Q5    1   1.1344  0.2523  0.7210  11.00000  0.05    0.84
Q6    1   1.0042  0.4290  0.7749  11.00000  0.05    0.81
Q7    1   0.6825  0.5067  0.7591  11.00000  0.05    0.78
Q8    1   0.1250 -0.0260  0.4466  11.00000  0.05    0.76
Q9    1  -0.1407  0.4022  0.3219  11.00000  0.05    0.72
Q10   1   1.1633  0.3284  0.6125  11.00000  0.05    0.68
Q11   1   0.4766  0.4795  0.7910  11.00000  0.05    0.68
Q12   1   0.5592  0.3178  0.6603  11.00000  0.05    0.67
Q13   1   1.0611  0.4207  0.5956  11.00000  0.05    0.67
Q14   1   0.7176  0.3973  0.5981  11.00000  0.05    0.61
Q15   1   1.0402  0.4910  0.6854  11.00000  0.05    0.58
Q16   1   0.7605  0.6243  0.5437  11.00000  0.05    0.58
Q17   1   0.7559  0.4285  0.5076  11.00000  0.05    0.54
Q18   1   0.2765 -0.0983  1.0099  11.00000  0.05    0.51
Q19   1   0.4142  0.2329  0.2983  11.00000  0.05    0.49
Q20   1   0.2599  0.1812  1.0721  11.00000  0.05    0.49
Q21   1   0.5380  0.0203  0.8316  11.00000  0.05    0.48
Q22   1   0.5423  0.6143  0.7436  11.00000  0.05    0.48
Q23   1   0.3082  0.2051  0.8686  11.00000  0.05    0.46
Q24   1   0.1347  0.0360  0.4278  11.00000  0.05    0.46
Q25   1   0.1937  0.1454  0.4916  11.00000  0.05    0.46
Q26   1   0.5166  0.2099  0.4068  11.00000  0.05    0.45
Q27   1   0.4043 -0.0002  0.8754  11.00000  0.05    0.45
Q28   1   0.5563  0.5890  0.8398  11.00000  0.05    0.44
Q29   1   0.4932  0.2872  1.0430  11.00000  0.05    0.44
Q30   1   0.0686  0.0987  0.4902  11.00000  0.05    0.44
Q31   1   0.4855  0.1254  0.2613  11.00000  0.05    0.44
Q32   1   0.2586  0.1114  0.8602  11.00000  0.05    0.44
Q33   1   0.9027  0.5355  0.5819  11.00000  0.05    0.44
Q34   1   0.8282  0.2019  0.6576  11.00000  0.05    0.43
Q35   1   0.7139  0.6317  0.6787  11.00000  0.05    0.43
Q36   1  -0.2500  0.2584  0.1490  11.00000  0.05    0.42
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  -15    6   11      0.25      0.00
   17    9   11     -0.31      0.00
  -13   12   11      0.53      0.00
  -12   14   11     -0.25      0.00
   16   14   11      0.17      0.00
  -11   16   11      0.39      0.00
   -8   20   11      0.93      0.00
   13   20   11      0.23      0.00
   -7   21   11     -0.38      0.00
   -3   24   11     -0.70      0.00
    9   24   11      0.08      0.00
    7   25   11      0.34      0.00
   -6  -21   12     -0.53      0.00
    2  -21   12     -0.04      0.00
   -9  -19   12      0.02      0.00
    6  -19   12     -0.49      0.00
  -11  -17   12     -0.04      0.00
   10  -15   12      0.47      0.00
  -13  -14   12     -0.49      0.00
  -15   -8   12     -0.21      0.00
   15   -6   12     -0.06      0.00
   16   -3   12     -0.02      0.00
   17    4   12      0.26      0.00
  -15    5   12     -0.06      0.00
   17    5   12     -0.25      0.00
   17    6   12      0.25      0.00
   17    7   12     -0.26      0.00
   16   13   12      0.13      0.00
   15   16   12     -0.19      0.00
  -10   17   12      0.00      0.00
   13   20   12      0.11      0.00
   12   21   12      0.21      0.00
   -4   23   12     -0.05      0.00
   10   23   12     -0.14      0.00
    0   25   12      1.33      0.00
    6   25   12     -0.06      0.00
   -4  -21   13     -0.33      0.00
   -3  -21   13     -0.10      0.00
    0  -21   13     -0.08      0.00
    3  -20   13      0.32      0.00
    5  -19   13     -0.44      0.00
  -13  -13   13      0.32      0.00
   13  -10   13      0.29      0.00
   14   -8   13     -0.01      0.00
  -15   -6   13     -0.03      0.00
   15   -5   13     -0.47      0.00
  -15    3   13     -0.12      0.00
  -14    8   13     -0.32      0.00
   16   12   13     -0.42      0.00
  -12   13   13      0.21      0.00
  -11   15   13     -0.39      0.00
   -9   18   13      0.38      0.00
   14   18   13      0.24      0.00
   -5   22   13     -0.31      0.00
    8   24   13      0.16      0.00
    2   25   13     -0.41      0.00
    3   25   13      0.32      0.00
    4   25   13     -0.43      0.00
    5   25   13      0.55      0.00
   -5  -20   14      0.16      0.00
    2  -20   14      0.36      0.00
   -7  -19   14      0.22      0.00
    4  -19   14      0.27      0.00
    7  -17   14     -0.37      0.00
    9  -15   14      0.12      0.00
  -12  -14   14     -0.29      0.00
   10  -14   14     -0.40      0.00
  -13  -12   14     -0.54      0.00
   12  -11   14     -0.21      0.00
  -14   -9   14      0.22      0.00
   14   -7   14     -0.05      0.00
   15   -4   14      0.59      0.00
  -15   -2   14     -0.57      0.00
  -15   -1   14      0.38      0.00
  -15    0   14     -0.04      0.00
   16    0   14      0.27      0.00
  -13   10   14      0.46      0.00
   16   11   14      0.55      0.00
   15   15   14     -0.26      0.00
  -10   16   14      0.23      0.00
   13   19   14      0.15      0.00
   -3   23   14      0.25      0.00
    9   23   14     -0.24      0.00
   -1   24   14     -0.01      0.00
    7   24   14      0.06      0.00
   -6  -19   15     -0.29      0.00
    3  -19   15     -0.52      0.00
   11  -12   15     -0.01      0.00
  -14   -7   15      0.44      0.00
   14   -6   15     -0.03      0.00
   15   -3   15     -0.29      0.00
   16    2   15      0.22      0.00
  -14    5   15      0.51      0.00
  -13    9   15     -0.28      0.00
   16    9   15      0.60      0.00
   16   10   15     -0.52      0.00
   15   14   15      0.44      0.00
   -9   17   15     -0.06      0.00
   12   20   15     -0.25      0.00
   11   21   15     -0.14      0.00
   -4   22   15     -0.06      0.00
   10   22   15      0.48      0.00
    0   24   15     -1.62      0.00
    6   24   15      0.16      0.00
   -3  -19   16     -0.13      0.00
    0  -19   16     -0.18      0.00
    1  -19   16      0.26      0.00
   -6  -18   16      0.30      0.00
   -9  -16   16     -0.34      0.00
   11  -11   16      0.06      0.00
  -13   -9   16      0.16      0.00
   14   -5   16      0.28      0.00
  -14   -4   16      0.32      0.00
  -14   -3   16     -0.38      0.00
   15   -2   16      0.12      0.00
  -14    1   16      0.05      0.00
  -14    2   16     -0.20      0.00
   15   13   16     -0.33      0.00
   14   16   16     -0.69      0.00
   13   18   16     -0.24      0.00
   -6   20   16      0.04      0.00
    8   23   16     -0.11      0.00
    2   24   16      0.34      0.00
    3   24   16     -0.08      0.00
    4   24   16      0.53      0.00
    5   24   16     -0.28      0.00
   -4  -18   17      0.57      0.00
    2  -18   17     -0.31      0.00
    4  -17   17     -0.45      0.00
   -8  -16   17      0.03      0.00
   -9  -15   17      0.26      0.00
    7  -15   17      0.06      0.00
    8  -14   17     -0.21      0.00
    9  -13   17      0.61      0.00
  -11  -12   17     -0.46      0.00
  -12  -10   17     -0.72      0.00
  -13   -7   17     -0.06      0.00
   14   -4   17     -0.41      0.00
   15    0   17      0.36      0.00
  -13    6   17      0.72      0.00
   15   11   17      0.19      0.00
  -11   12   17     -0.44      0.00
  -10   14   17     -0.08      0.00
   14   15   17      1.03      0.00
   -8   17   17     -0.18      0.00
   13   17   17      0.10      0.00
   11   20   17      0.18      0.00
   -4   21   17      0.13      0.00
   10   21   17     -0.58      0.00
    7   23   17     -0.29      0.00
    2  -17   18      0.43      0.00
    6  -15   18     -0.17      0.00
    9  -12   18     -0.79      0.00
  -12   -8   18     -0.03      0.00
   13   -5   18      0.07      0.00
  -13   -4   18      0.25      0.00
  -13   -3   18     -0.30      0.00
   14   -2   18     -0.58      0.00
  -13    2   18      0.68      0.00
  -13    3   18     -0.92      0.00
   15    3   18     -0.31      0.00
   15    4   18      0.20      0.00
  -12    8   18      0.95      0.00
   15    8   18     -0.26      0.00
   15    9   18      0.36      0.00
  -10   13   18      0.48      0.00
   13   16   18      0.16      0.00
   12   18   18      0.19      0.00
    1   23   18      0.48      0.00
    2   23   18     -0.75      0.00
    4   23   18     -0.54      0.00
    5   23   18      0.33      0.00
   -5  -16   19     -0.21      0.00
    3  -16   19     -0.55      0.00
    6  -14   19      0.32      0.00
  -10  -11   19     -0.17      0.00
    9  -11   19      0.49      0.00
  -11   -9   19      0.88      0.00
   11   -8   19     -0.07      0.00
  -12   -6   19      0.52      0.00
   13   -4   19      0.01      0.00
   14    0   19     -0.38      0.00
  -12    6   19      0.75      0.00
  -10   12   19     -0.66      0.00
   14   12   19     -0.75      0.00
   13   15   19     -0.34      0.00
   12   17   19     -0.16      0.00
   -6   18   19      0.00      0.00
   -5   19   19      0.46      0.00
    0   22   19     -0.76      0.00
   -1  -16   20     -0.24      0.00
   -5  -15   20      0.13      0.00
    3  -15   20      0.46      0.00
    5  -14   20     -0.13      0.00
   -9  -11   20     -0.30      0.00
    9  -10   20      0.25      0.00
  -11   -7   20      0.00      0.00
   11   -7   20      0.04      0.00
   12   -5   20      0.02      0.00
  -12   -2   20      0.20      0.00
   13   -2   20      0.37      0.00
  -12   -1   20      0.11      0.00
  -12    0   20     -0.38      0.00
  -12    1   20      0.44      0.00
  -12    2   20     -0.31      0.00
   14    2   20     -0.18      0.00
   14    3   20      0.13      0.00
   14    9   20      0.36      0.00
   14   10   20     -0.43      0.00
   13   14   20      0.31      0.00
   -7   16   20      0.37      0.00
   12   16   20     -0.10      0.00
   -4   19   20      0.01      0.00
   10   19   20     -0.65      0.00
   -3   20   20     -0.52      0.00
   -1   21   20      0.17      0.00
    7   21   20     -0.64      0.00
    2   22   20      0.85      0.00
    3   22   20      0.18      0.00
    4   22   20      0.05      0.00
   -1  -15   21      0.27      0.00
    3  -14   21     -0.03      0.00
   -6  -13   21      0.06      0.00
    5  -13   21      0.34      0.00
   -7  -12   21      0.36      0.00
   -8  -11   21      0.63      0.00
    9   -9   21     -0.78      0.00
  -11   -4   21      0.08      0.00
   13    0   21      0.34      0.00
  -11    5   21     -0.13      0.00
  -10    9   21      0.38      0.00
   13   12   21      0.30      0.00
   -7   15   21     -0.39      0.00
   10   18   21      0.50      0.00
   -3   19   21      0.59      0.00
    9   19   21      0.03      0.00
    1   21   21      0.17      0.00
    5   21   21     -0.04      0.00
   -4  -13   22      0.73      0.00
    3  -13   22     -0.54      0.00
    5  -12   22     -0.10      0.00
    6  -11   22     -0.18      0.00
    7  -10   22      0.27      0.00
    8   -9   22     -0.07      0.00
   10   -6   22     -0.56      0.00
  -10   -5   22     -0.29      0.00
   11   -4   22     -0.34      0.00
   12   -1   22     -0.12      0.00
   13    3   22      0.22      0.00
   13    4   22     -0.19      0.00
   13    5   22     -0.01      0.00
  -10    6   22     -0.64      0.00
   13    7   22     -0.43      0.00
   13    8   22      0.45      0.00
   13    9   22     -0.39      0.00
   -9   10   22      0.49      0.00
   -8   12   22     -0.03      0.00
   12   13   22      0.95      0.00
   -6   15   22      0.22      0.00
   11   15   22      0.57      0.00
   10   17   22     -0.25      0.00
    9   18   22     -0.05      0.00
   -2   19   22      0.14      0.00
    8   19   22      0.02      0.00
    0   20   22     -0.03      0.00
    6   20   22     -0.28      0.00
   -3  -12   23     -0.25      0.00
   -5  -11   23     -0.59      0.00
   -6  -10   23     -0.04      0.00
    6  -10   23      0.45      0.00
   -7   -9   23      0.44      0.00
    7   -9   23     -0.29      0.00
   -9   -5   23      0.23      0.00
   11   -2   23     -0.78      0.00
  -10    1   23      0.01      0.00
   12    1   23      0.20      0.00
   12    2   23     -0.17      0.00
   12   10   23     -0.91      0.00
   12   11   23      0.96      0.00
   -6   14   23      0.00      0.00
   -2   18   23     -0.11      0.00
    0   19   23     -0.06      0.00
    6   19   23      0.06      0.00
   -2  -11   24      0.86      0.00
    2  -11   24      0.54      0.00
    4  -10   24      0.77      0.00
   -7   -7   24      0.09      0.00
    8   -6   24     -0.15      0.00
   -8   -5   24     -0.56      0.00
   -9   -1   24      0.12      0.00
   -9    0   24     -0.20      0.00
   11    0   24     -0.51      0.00
   -9    1   24      0.24      0.00
   11    1   24      0.30      0.00
   -9    2   24     -0.24      0.00
   -9    3   24      0.26      0.00
   -8    8   24     -0.42      0.00
   11   11   24     -0.01      0.00
   -5   14   24     -0.61      0.00
   10   14   24     -0.21      0.00
   -4   15   24     -0.39      0.00
   -3   16   24     -0.32      0.00
   -2   17   24      0.06      0.00
    0   18   24     -0.06      0.00
    6   18   24     -0.15      0.00
    0  -10   25     -0.22      0.00
   -3   -9   25     -0.44      0.00
    3   -9   25      0.20      0.00
    5   -8   25     -0.07      0.00
    6   -7   25      0.15      0.00
   -6   -6   25      0.81      0.00
    7   -6   25     -0.45      0.00
   -7   -4   25     -0.23      0.00
   -8   -1   25     -0.19      0.00
   -8    0   25      0.09      0.00
   10    0   25     -0.19      0.00
   -8    1   25      0.04      0.00
   -8    2   25     -0.14      0.00
   -8    3   25      0.19      0.00
   10    3   25     -0.36      0.00
   -8    4   25     -0.28      0.00
   11    6   25     -0.39      0.00
   -7    8   25      0.19      0.00
   10   11   25      0.13      0.00
    8   15   25      0.50      0.00
    7   16   25      0.26      0.00
    0   17   25      0.20      0.00
    5   17   25      0.08      0.00
   -1   -8   26      0.18      0.00
    0   -8   26      0.40      0.00
    1   -8   26     -0.49      0.00
    2   -8   26     -0.68      0.00
   -3   -7   26     -0.15      0.00
    4   -7   26     -0.04      0.00
    5   -6   26     -0.31      0.00
   -5   -5   26      0.33      0.00
    6   -5   26      0.04      0.00
    7   -4   26     -0.37      0.00
   -6   -3   26     -0.21      0.00
    8   -2   26     -0.05      0.00
   -7    0   26      0.28      0.00
    9    0   26     -0.36      0.00
   -7    1   26      0.04      0.00
   -7    2   26     -0.18      0.00
   -7    3   26      0.04      0.00
   -7    4   26      0.20      0.00
   10    5   26     -0.84      0.00
   10    6   26      0.88      0.00
   -6    8   26      0.00      0.00
   -5   10   26     -0.31      0.00
    9   11   26     -0.23      0.00
   -4   12   26      0.05      0.00
   -3   13   26     -0.46      0.00
    8   13   26      0.27      0.00
   -2   14   26      0.17      0.00
    7   14   26      0.14      0.00
   -1   15   26     -0.17      0.00
    6   15   26      1.12      0.00
    1   16   26      0.31      0.00
    2   16   26      0.49      0.00
    3   16   26      0.37      0.00
    4   16   26     -0.24      0.00
   -1   -6   27     -0.46      0.00
    0   -6   27     -0.21      0.00
    1   -6   27     -0.27      0.00
    2   -6   27     -0.70      0.00
   -3   -5   27     -0.25      0.00
    4   -5   27     -0.27      0.00
   -4   -4   27      0.05      0.00
    5   -4   27     -0.34      0.00
    6   -3   27     -0.40      0.00
   -5   -2   27     -0.36      0.00
    7   -1   27      0.33      0.00
    8    1   27      0.08      0.00
   -5    7   27     -0.19      0.00
    8   10   27     -0.27      0.00
   -3   11   27     -0.02      0.00
   -2   12   27      0.16      0.00
    7   12   27     -0.31      0.00
   -1   13   27      0.27      0.00
    6   13   27      0.75      0.00
    0   14   27      0.48      0.00
    1   14   27     -0.11      0.00
    5   14   27      0.17      0.00
    0   -4   28     -0.73      0.00
    1   -4   28     -0.08      0.00
   -2   -3   28     -0.47      0.00
    3   -3   28      0.34      0.00
    4   -2   28     -0.09      0.00
   -3   -1   28      0.39      0.00
    5   -1   28      0.11      0.00
    6    0   28      0.82      0.00
   -4    1   28     -0.24      0.00
   -4    2   28     -0.13      0.00
   -4    3   28      0.55      0.00
    7    3   28     -0.30      0.00
   -4    4   28     -0.79      0.00
    7    4   28      0.13      0.00
   -4    5   28      0.75      0.00
    7    5   28     -0.03      0.00
    7    6   28      0.06      0.00
    7    7   28     -0.09      0.00
   -3    8   28     -0.22      0.00
    7    8   28      0.01      0.00
   -2   10   28      0.16      0.00
    6   10   28     -0.01      0.00
   -1   11   28      0.73      0.00
    5   11   28      0.13      0.00
    1   12   28      0.21      0.00
    2   12   28      0.00      0.00
    3   12   28      0.90      0.00
    4   12   28     -0.17      0.00
    0    0   29      0.15      0.00
    1    0   29     -0.36      0.00
    2    0   29      0.95      0.00
   -1    1   29     -0.06      0.00
    3    1   29      0.05      0.00
   -1    2   29      0.17      0.00
    4    2   29      0.50      0.00
    5    4   29      0.02      0.00
    5    5   29     -0.20      0.00
   -1    6   29      0.45      0.00
    5    6   29      0.21      0.00
   -1    7   29     -0.25      0.00
    0    8   29     -0.80      0.00
    4    8   29      0.69      0.00
    1    9   29     -0.70      0.00
    2    9   29      0.26      0.00
    3    9   29     -0.55      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.058  0.500  1.000       458       120 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
)
TITL P-1_a     P -1         R = 0.07
CELL   13.9542   20.3286   22.9128     80.08     84.74     80.24
SPGR P-1
# Solvent Accessible Volume =       456
# Electrons Found in S.A.V. =       119
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.034 0.563 0.013 !       2.98 eA-3
C102 0.769 0.551 0.040 !       2.86 eA-3
C103 0.733 0.450 0.024 !       2.76 eA-3
C104 0.797 0.438 0.006 !       2.35 eA-3
C105 0.891 0.596 0.059 !       2.32 eA-3
C106 0.827 0.595 0.069 !       2.18 eA-3
C107 0.652 0.373 0.018 !       2.16 eA-3
C108 0.577 0.437 0.010 !       2.11 eA-3
C109 0.551 0.466 0.057 !       2.06 eA-3
C110 0.908 0.482 0.019 !       2.05 eA-3
C111 0.801 0.504 0.032 !       2.03 eA-3
C112 0.966 0.527 0.032 !       1.96 eA-3
C113 0.654 0.423 0.028 !       1.95 eA-3
C114 0.625 0.549 0.057 !       1.66 eA-3
C115 0.483 0.535 0.042 !       1.62 eA-3
Q116 0.268 0.487 0.363 !       1.13 eA-3
Q117 0.874 0.686 0.212 !       1.11 eA-3
Q118 0.764 0.094 0.498 !       1.07 eA-3
Q119 0.151 0.441 0.281 !       1.03 eA-3
C120 0.577 0.448 0.105 !       1.03 eA-3
Q121 0.312 0.498 0.239 !       0.93 eA-3
Q122 0.864 0.749 0.280 !       0.92 eA-3
Q123 0.995 0.576 0.221 !       0.91 eA-3
Q124 0.127 0.969 0.448 !       0.88 eA-3
Q125 0.856 0.407 0.318 !       0.87 eA-3
C126 0.498 0.403 0.076 !       0.84 eA-3
Q127 0.937 0.577 0.406 !       0.80 eA-3
Q128 0.439 0.690 0.333 !       0.75 eA-3
Q129 0.966 0.519 0.309 !       0.72 eA-3
Q130 0.526 0.516 0.212 !       0.72 eA-3
Q131 0.281 0.588 0.410 !       0.71 eA-3
Q132 0.838 0.668 0.391 !       0.71 eA-3
Q133 0.129 0.032 0.432 !       0.70 eA-3
Q134 0.237 0.379 0.455 !       0.69 eA-3
Q135 0.250 0.560 0.499 !       0.69 eA-3
Q136 0.407 0.052 0.310 !       0.67 eA-3
Q137 0.189 0.141 0.494 !       0.64 eA-3
Q138 0.863 0.015 0.397 !       0.62 eA-3
Q139 0.276 0.903 0.012 !       0.60 eA-3
Q140 0.449 0.407 0.165 !       0.59 eA-3
Q141 0.417 0.235 0.295 !       0.59 eA-3
Q142 0.253 0.186 0.067 !       0.57 eA-3
Q143 0.090 0.471 0.412 !       0.57 eA-3
Q144 0.471 0.107 0.271 !       0.56 eA-3
Q145 0.454 0.389 0.254 !       0.55 eA-3
Q146 0.067 0.096 0.490 !       0.55 eA-3
Q147 0.689 0.796 0.131 !       0.55 eA-3
Q148 0.751 0.266 0.145 !       0.52 eA-3
Q149 0.458 0.985 0.164 !       0.51 eA-3
Q150 0.188 0.091 0.420 !       0.51 eA-3
Q151 0.438 0.795 0.460 !       0.51 eA-3
Q152 0.595 0.936 0.482 !       0.50 eA-3
)
;
_shelx_fab_checksum              93454
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P2c_a
_database_code_depnum_ccdc_archive 'CCDC 1969779'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT412_P2c_a               
;
PROBLEM: Short Intra XH3 .. XHn     H7C_18   ..H12B_18  .       1.79 Ang.  
RESPONSE: This is inherent to the structure as residual density around the
carbon atoms does not allow for finding distinct positions for the Hydrogen
atoms. The position of the Hydrogen Atoms is therefore somewhat arbitrary.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C60 H26 Al3 Ca F87 O9'
_chemical_formula_moiety         'C24 Al2 F55 O6, C24 H8 Al Ca F32 O3, C12 H18'
_chemical_formula_weight         2664.83
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.4290(15)
_cell_length_b                   18.9075(12)
_cell_length_c                   22.4874(14)
_cell_angle_alpha                90
_cell_angle_beta                 118.270(2)
_cell_angle_gamma                90
_cell_volume                     8773.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9702
_cell_measurement_theta_min      4.498
_cell_measurement_theta_max      54.149
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            267897
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_theta_min         0.987
_diffrn_reflns_theta_max         27.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21106
_reflns_number_gt                15633
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2018.1-0'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+9.1408P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         21106
_refine_ls_number_parameters     2070
_refine_ls_number_restraints     30760
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_11 O 0.7283(14) 0.7087(13) 0.6531(12) 0.047(5) Uani 0.282(8) 1 d D U P A 2
C1_11 C 0.7224(6) 0.6622(8) 0.6963(7) 0.039(3) Uani 0.282(8) 1 d D U P A 2
C2_11 C 0.7134(8) 0.5874(8) 0.6660(8) 0.043(4) Uani 0.282(8) 1 d D U P A 2
F1_11 F 0.7707(7) 0.5731(10) 0.6704(8) 0.070(3) Uani 0.282(8) 1 d D U P A 2
F2_11 F 0.6942(7) 0.5392(10) 0.6945(9) 0.055(3) Uani 0.282(8) 1 d D U P A 2
F3_11 F 0.6709(8) 0.5825(10) 0.6017(7) 0.084(4) Uani 0.282(8) 1 d D U P A 2
C3_11 C 0.6674(7) 0.6824(7) 0.7112(8) 0.055(3) Uani 0.282(8) 1 d D U P A 2
F4_11 F 0.6792(10) 0.7465(7) 0.7401(9) 0.097(4) Uani 0.282(8) 1 d D U P A 2
F5_11 F 0.6120(6) 0.6886(8) 0.6559(8) 0.071(3) Uani 0.282(8) 1 d D U P A 2
F6_11 F 0.6602(11) 0.6381(6) 0.7525(10) 0.105(6) Uani 0.282(8) 1 d D U P A 2
C4_11 C 0.7870(8) 0.6585(9) 0.7637(8) 0.079(4) Uani 0.282(8) 1 d D U P A 2
F7_11 F 0.7987(13) 0.7198(10) 0.7932(10) 0.133(6) Uani 0.282(8) 1 d D U P A 2
F8_11 F 0.7857(8) 0.6061(9) 0.8015(6) 0.119(6) Uani 0.282(8) 1 d D U P A 2
F9_11 F 0.8326(6) 0.6431(10) 0.7480(8) 0.105(4) Uani 0.282(8) 1 d D U P A 2
C1_18 C 0.74214(14) 0.79405(14) 0.43383(14) 0.0279(6) Uani 1 1 d D U . . .
C2_18 C 0.79756(13) 0.75160(14) 0.45377(13) 0.0262(5) Uani 1 1 d D U . . .
C3_18 C 0.79074(12) 0.68006(14) 0.43589(13) 0.0240(5) Uani 1 1 d D U . . .
C4_18 C 0.72885(13) 0.65006(14) 0.39713(13) 0.0262(5) Uani 1 1 d D U . . .
C5_18 C 0.67362(13) 0.69362(17) 0.37571(14) 0.0307(6) Uani 1 1 d D U . . .
C6_18 C 0.68029(14) 0.76479(16) 0.39479(14) 0.0319(6) Uani 1 1 d D U . . .
C7_18 C 0.7497(2) 0.87196(16) 0.45262(19) 0.0475(9) Uani 1 1 d D U . . .
H7A_18 H 0.757123 0.898920 0.419669 0.071 Uiso 1 1 calc R U . . .
H7B_18 H 0.786747 0.878161 0.497698 0.071 Uiso 1 1 calc R U . . .
H7C_18 H 0.710250 0.889045 0.452626 0.071 Uiso 1 1 calc R U . . .
C8_18 C 0.86450(16) 0.7839(2) 0.49073(17) 0.0437(8) Uani 1 1 d D U . . .
H8A_18 H 0.891959 0.764360 0.472756 0.066 Uiso 1 1 calc R U . . .
H8B_18 H 0.883559 0.772991 0.538985 0.066 Uiso 1 1 calc R U . . .
H8C_18 H 0.861336 0.835315 0.484399 0.066 Uiso 1 1 calc R U . . .
C9_18 C 0.85067(15) 0.63528(19) 0.45562(17) 0.0409(7) Uani 1 1 d D U . . .
H9A_18 H 0.839015 0.585100 0.452074 0.061 Uiso 1 1 calc R U . . .
H9B_18 H 0.882866 0.646129 0.502217 0.061 Uiso 1 1 calc R U . . .
H9C_18 H 0.868904 0.645633 0.425325 0.061 Uiso 1 1 calc R U . . .
C10_18 C 0.72190(19) 0.57297(17) 0.37610(18) 0.0424(8) Uani 1 1 d D U . . .
H10A_18 H 0.724407 0.568721 0.333966 0.064 Uiso 1 1 calc R U . . .
H10B_18 H 0.679947 0.555037 0.369192 0.064 Uiso 1 1 calc R U . . .
H10C_18 H 0.756843 0.545350 0.411556 0.064 Uiso 1 1 calc R U . . .
C11_18 C 0.60680(15) 0.6654(3) 0.32872(17) 0.0529(10) Uani 1 1 d D U . . .
H11A_18 H 0.590605 0.687708 0.284307 0.079 Uiso 1 1 calc R U . . .
H11B_18 H 0.577414 0.676103 0.347245 0.079 Uiso 1 1 calc R U . . .
H11C_18 H 0.609068 0.614065 0.324135 0.079 Uiso 1 1 calc R U . . .
C12_18 C 0.6209(2) 0.8114(3) 0.3703(2) 0.0665(12) Uani 1 1 d D U . . .
H12A_18 H 0.606848 0.825559 0.323473 0.100 Uiso 1 1 calc R U . . .
H12B_18 H 0.631399 0.853596 0.398845 0.100 Uiso 1 1 calc R U . . .
H12C_18 H 0.585962 0.785147 0.372687 0.100 Uiso 1 1 calc R U . . .
C1_17 C 0.57126(13) 0.64639(14) 0.46613(14) 0.0273(5) Uani 1 1 d D U . . .
C2_17 C 0.59460(13) 0.58246(15) 0.45858(15) 0.0298(6) Uani 1 1 d D U . . .
C3_17 C 0.55533(15) 0.52459(16) 0.43230(17) 0.0370(7) Uani 1 1 d D U . . .
H3_17 H 0.571879 0.480726 0.426541 0.044 Uiso 1 1 calc R U . . .
C4_17 C 0.49022(15) 0.53288(18) 0.41443(16) 0.0381(7) Uani 1 1 d D U . . .
H4_17 H 0.461548 0.493841 0.396426 0.046 Uiso 1 1 calc R U . . .
C5_17 C 0.46661(14) 0.59729(18) 0.42251(16) 0.0379(7) Uani 1 1 d D U . . .
H5_17 H 0.421962 0.601786 0.410056 0.045 Uiso 1 1 calc R U . . .
C6_17 C 0.50732(13) 0.65549(17) 0.44861(15) 0.0322(6) Uani 1 1 d D U . . .
H6_17 H 0.491313 0.699854 0.454050 0.039 Uiso 1 1 calc R U . . .
F1_17 F 0.61555(8) 0.70063(8) 0.49184(9) 0.0338(4) Uani 1 1 d D U . . .
F2_17 F 0.65995(8) 0.57949(9) 0.47833(10) 0.0361(4) Uani 1 1 d D U . . .
C1_16 C 0.87975(13) 0.62880(14) 0.63161(13) 0.0261(5) Uani 1 1 d D U . . .
C2_16 C 0.85170(12) 0.56631(14) 0.60096(13) 0.0246(5) Uani 1 1 d D U . . .
C3_16 C 0.88350(14) 0.50299(15) 0.62158(14) 0.0297(6) Uani 1 1 d D U . . .
H3_16 H 0.863540 0.459806 0.600296 0.036 Uiso 1 1 calc R U . . .
C4_16 C 0.94600(14) 0.50465(16) 0.67477(15) 0.0323(6) Uani 1 1 d D U . . .
H4_16 H 0.969440 0.461692 0.690471 0.039 Uiso 1 1 calc R U . . .
C5_16 C 0.97478(14) 0.56730(17) 0.70532(15) 0.0335(6) Uani 1 1 d D U . . .
H5_16 H 1.017870 0.566815 0.741466 0.040 Uiso 1 1 calc R U . . .
C6_16 C 0.94200(13) 0.63153(16) 0.68431(14) 0.0311(6) Uani 1 1 d D U . . .
H6_16 H 0.961611 0.674961 0.705268 0.037 Uiso 1 1 calc R U . . .
F1_16 F 0.84255(8) 0.68889(8) 0.60703(9) 0.0329(4) Uani 1 1 d D U . . .
F2_16 F 0.78933(8) 0.57044(8) 0.54842(8) 0.0290(3) Uani 1 1 d D U . . .
O1_14 O 0.6427(13) 0.2214(13) 0.8066(13) 0.028(5) Uani 0.136(3) 1 d D U P B 2
C1_14 C 0.6370(7) 0.1731(8) 0.7598(7) 0.036(4) Uani 0.136(3) 1 d D U P B 2
C2_14 C 0.6184(8) 0.2084(8) 0.6903(8) 0.060(3) Uani 0.136(3) 1 d D U P B 2
F1_14 F 0.5538(8) 0.2206(10) 0.6648(9) 0.0541(7) Uani 0.136(3) 1 d D U P B 2
F2_14 F 0.6399(11) 0.1627(8) 0.6578(8) 0.070(5) Uani 0.136(3) 1 d D U P B 2
F3_14 F 0.6570(9) 0.2639(7) 0.6989(7) 0.051(4) Uani 0.136(3) 1 d D U P B 2
C3_14 C 0.7003(8) 0.1301(9) 0.7842(9) 0.053(4) Uani 0.136(3) 1 d D U P B 2
F4_14 F 0.7248(14) 0.1217(17) 0.8507(10) 0.046(5) Uani 0.136(3) 1 d D U P B 2
F5_14 F 0.7431(10) 0.1683(13) 0.7737(13) 0.064(4) Uani 0.136(3) 1 d D U P B 2
F6_14 F 0.6910(16) 0.0686(10) 0.7531(16) 0.041(5) Uani 0.136(3) 1 d D U P B 2
C4_14 C 0.5805(7) 0.1213(8) 0.7478(8) 0.052(4) Uani 0.136(3) 1 d D U P B 2
F7_14 F 0.6019(11) 0.0741(13) 0.7962(13) 0.058(5) Uani 0.136(3) 1 d D U P B 2
F8_14 F 0.5570(8) 0.0930(11) 0.6864(9) 0.069(5) Uani 0.136(3) 1 d D U P B 2
F9_14 F 0.5329(6) 0.1597(8) 0.7462(8) 0.041(3) Uani 0.136(3) 1 d D U P B 2
O1_13 O 0.8494(8) 0.3298(10) 0.8528(9) 0.0324(6) Uani 0.129(3) 1 d D U P C 2
C1_13 C 0.8800(8) 0.3610(8) 0.8210(8) 0.045(4) Uani 0.129(3) 1 d D U P C 2
C2_13 C 0.8470(9) 0.3372(11) 0.7465(8) 0.066(5) Uani 0.129(3) 1 d D U P C 2
F1_13 F 0.7896(11) 0.3678(17) 0.7108(14) 0.074(5) Uani 0.129(3) 1 d D U P C 2
F2_13 F 0.8793(13) 0.3555(16) 0.7138(14) 0.072(4) Uani 0.129(3) 1 d D U P C 2
F3_13 F 0.8333(14) 0.2692(11) 0.7403(12) 0.066(5) Uani 0.129(3) 1 d D U P C 2
C3_13 C 0.9537(8) 0.3460(10) 0.8557(9) 0.052(4) Uani 0.129(3) 1 d D U P C 2
F4_13 F 0.9775(10) 0.3370(16) 0.9222(9) 0.061(4) Uani 0.129(3) 1 d D U P C 2
F5_13 F 0.9668(11) 0.2871(10) 0.8317(12) 0.086(5) Uani 0.129(3) 1 d D U P C 2
F6_13 F 0.9898(13) 0.3966(14) 0.8494(15) 0.064(5) Uani 0.129(3) 1 d D U P C 2
C4_13 C 0.8708(9) 0.4420(8) 0.8249(9) 0.061(4) Uani 0.129(3) 1 d D U P C 2
F7_13 F 0.9091(10) 0.4638(10) 0.8868(9) 0.069(4) Uani 0.129(3) 1 d D U P C 2
F8_13 F 0.8847(14) 0.4753(14) 0.7815(12) 0.078(5) Uani 0.129(3) 1 d D U P C 2
F9_13 F 0.8116(10) 0.4599(13) 0.8116(15) 0.066(5) Uani 0.129(3) 1 d D U P C 2
O1_12 O 0.6621(10) 0.8460(14) 0.6241(14) 0.042(6) Uani 0.144(3) 1 d D U P A 2
C1_12 C 0.6047(8) 0.8796(8) 0.5890(7) 0.033(4) Uani 0.144(3) 1 d D U P A 2
C2_12 C 0.5957(8) 0.9025(9) 0.5192(7) 0.054(4) Uani 0.144(3) 1 d D U P A 2
F1_12 F 0.5849(10) 0.8499(11) 0.4782(9) 0.080(4) Uani 0.144(3) 1 d D U P A 2
F2_12 F 0.5477(10) 0.9486(10) 0.4884(8) 0.088(7) Uani 0.144(3) 1 d D U P A 2
F3_12 F 0.6531(11) 0.9263(18) 0.5270(16) 0.085(5) Uani 0.144(3) 1 d D U P A 2
C3_12 C 0.6050(8) 0.9494(8) 0.6265(8) 0.057(4) Uani 0.144(3) 1 d D U P A 2
F4_12 F 0.6236(11) 0.9352(10) 0.6909(8) 0.062(4) Uani 0.144(3) 1 d D U P A 2
F5_12 F 0.6462(10) 0.9945(9) 0.6200(11) 0.076(4) Uani 0.144(3) 1 d D U P A 2
F6_12 F 0.5445(8) 0.9742(9) 0.6017(9) 0.050(3) Uani 0.144(3) 1 d D U P A 2
C4_12 C 0.5460(7) 0.8344(8) 0.5808(9) 0.055(4) Uani 0.144(3) 1 d D U P A 2
F7_12 F 0.5459(11) 0.8295(10) 0.6391(10) 0.063(4) Uani 0.144(3) 1 d D U P A 2
F8_12 F 0.4915(7) 0.8620(11) 0.5323(10) 0.088(6) Uani 0.144(3) 1 d D U P A 2
F9_12 F 0.5483(8) 0.7703(7) 0.5590(9) 0.054(3) Uani 0.144(3) 1 d D U P A 2
O1_10 O 0.8934(12) 0.3298(10) 0.9882(9) 0.047(4) Uani 0.328(5) 1 d D U P C 2
C1_10 C 0.8955(5) 0.3708(6) 1.0387(6) 0.042(3) Uani 0.328(5) 1 d D U P C 2
C2_10 C 0.9545(6) 0.4211(6) 1.0646(6) 0.065(3) Uani 0.328(5) 1 d D U P C 2
F1_10 F 0.9435(7) 0.4764(7) 1.0253(6) 0.085(3) Uani 0.328(5) 1 d D U P C 2
F2_10 F 0.9688(7) 0.4463(9) 1.1255(7) 0.069(4) Uani 0.328(5) 1 d D U P C 2
F3_10 F 1.0063(9) 0.3879(13) 1.0687(12) 0.077(4) Uani 0.328(5) 1 d D U P C 2
C3_10 C 0.9034(5) 0.3203(5) 1.0960(5) 0.055(2) Uani 0.328(5) 1 d D U P C 2
F4_10 F 0.8632(9) 0.2665(8) 1.0742(10) 0.072(4) Uani 0.328(5) 1 d D U P C 2
F5_10 F 0.9629(4) 0.2950(6) 1.1296(5) 0.074(3) Uani 0.328(5) 1 d D U P C 2
F6_10 F 0.8896(8) 0.3528(8) 1.1404(6) 0.069(3) Uani 0.328(5) 1 d D U P C 2
C4_10 C 0.8313(5) 0.4131(5) 1.0143(5) 0.055(3) Uani 0.328(5) 1 d D U P C 2
F7_10 F 0.7838(7) 0.3706(11) 1.0096(13) 0.068(3) Uani 0.328(5) 1 d D U P C 2
F8_10 F 0.8376(5) 0.4653(5) 1.0561(5) 0.075(3) Uani 0.328(5) 1 d D U P C 2
F9_10 F 0.8135(8) 0.4393(10) 0.9537(7) 0.070(4) Uani 0.328(5) 1 d D U P C 2
O1_9 O 0.78639(10) 0.84656(12) 0.69492(10) 0.0371(5) Uani 1 1 d D U . . .
C1_9 C 0.84576(13) 0.87657(16) 0.72294(14) 0.0316(6) Uani 1 1 d D U . . .
C2_9 C 0.89789(16) 0.8215(2) 0.76711(18) 0.0489(9) Uani 1 1 d D U . . .
F1_9 F 0.89649(12) 0.81046(12) 0.82462(10) 0.0593(6) Uani 1 1 d D U . . .
F2_9 F 0.95719(10) 0.84200(16) 0.78131(14) 0.0743(8) Uani 1 1 d D U . . .
F3_9 F 0.88533(12) 0.75981(13) 0.73487(13) 0.0688(7) Uani 1 1 d D U . . .
C3_9 C 0.86132(18) 0.9051(2) 0.66744(18) 0.0539(10) Uani 1 1 d D U . . .
F4_9 F 0.80917(13) 0.93670(16) 0.61893(11) 0.0733(8) Uani 1 1 d D U . . .
F5_9 F 0.87670(12) 0.85301(17) 0.63884(13) 0.0791(9) Uani 1 1 d D U . . .
F6_9 F 0.91045(12) 0.95044(16) 0.69177(12) 0.0734(8) Uani 1 1 d D U . . .
C4_9 C 0.84736(16) 0.93915(17) 0.76799(17) 0.0401(7) Uani 1 1 d D U . . .
F7_9 F 0.81767(13) 0.99596(12) 0.73114(13) 0.0657(6) Uani 1 1 d D U . . .
F8_9 F 0.90707(10) 0.95847(11) 0.81175(10) 0.0488(5) Uani 1 1 d D U . . .
F9_9 F 0.81717(11) 0.92192(12) 0.80290(11) 0.0563(6) Uani 1 1 d D U . . .
O1_8 O 0.64963(16) 0.8334(2) 0.6105(2) 0.0274(8) Uani 0.856(3) 1 d D U P A 1
C1_8 C 0.60991(18) 0.8912(2) 0.59086(19) 0.0283(8) Uani 0.856(3) 1 d D U P A 1
C2_8 C 0.5482(2) 0.8712(2) 0.5259(2) 0.0512(11) Uani 0.856(3) 1 d D U P A 1
F1_8 F 0.55898(19) 0.8684(2) 0.47395(16) 0.0824(11) Uani 0.856(3) 1 d D U P A 1
F2_8 F 0.49929(14) 0.91507(18) 0.51181(18) 0.0802(11) Uani 0.856(3) 1 d D U P A
1
F3_8 F 0.52786(13) 0.80655(17) 0.52966(18) 0.0696(10) Uani 0.856(3) 1 d D U P A
1
C3_8 C 0.59062(19) 0.90741(19) 0.6467(2) 0.0419(9) Uani 0.856(3) 1 d D U P A 1
F4_8 F 0.64442(18) 0.90579(18) 0.70716(14) 0.0595(9) Uani 0.856(3) 1 d D U P A
1
F5_8 F 0.55084(18) 0.85794(15) 0.64818(19) 0.0559(8) Uani 0.856(3) 1 d D U P A
1
F6_8 F 0.56230(17) 0.96913(16) 0.6388(2) 0.0607(9) Uani 0.856(3) 1 d D U P A 1
C4_8 C 0.64335(19) 0.9569(2) 0.5802(2) 0.0419(9) Uani 0.856(3) 1 d D U P A 1
F7_8 F 0.68453(13) 0.98548(13) 0.63830(16) 0.0524(7) Uani 0.856(3) 1 d D U P A
1
F8_8 F 0.60076(15) 1.00587(15) 0.54291(17) 0.0694(9) Uani 0.856(3) 1 d D U P A
1
F9_8 F 0.6760(2) 0.9368(2) 0.5481(2) 0.0731(12) Uani 0.856(3) 1 d D U P A 1
O1_7 O 0.7200(5) 0.7081(4) 0.6456(4) 0.0235(11) Uani 0.718(8) 1 d D U P A 1
C1_7 C 0.7078(3) 0.6642(3) 0.6874(3) 0.0301(11) Uani 0.718(8) 1 d D U P A 1
C2_7 C 0.6387(4) 0.6774(3) 0.6796(4) 0.0535(18) Uani 0.718(8) 1 d D U P A 1
F1_7 F 0.6392(4) 0.7367(2) 0.7119(4) 0.089(2) Uani 0.718(8) 1 d D U P A 1
F2_7 F 0.6190(3) 0.6253(2) 0.7032(4) 0.0785(17) Uani 0.718(8) 1 d D U P A 1
F3_7 F 0.5961(2) 0.6887(2) 0.6153(3) 0.0716(14) Uani 0.718(8) 1 d D U P A 1
C3_7 C 0.7077(3) 0.5877(3) 0.6633(3) 0.0327(14) Uani 0.718(8) 1 d D U P A 1
F4_7 F 0.7523(3) 0.5791(3) 0.6433(3) 0.0590(15) Uani 0.718(8) 1 d D U P A 1
F5_7 F 0.6517(2) 0.5748(3) 0.6087(2) 0.0533(11) Uani 0.718(8) 1 d D U P A 1
F6_7 F 0.7181(2) 0.5392(3) 0.7097(3) 0.0409(11) Uani 0.718(8) 1 d D U P A 1
C4_7 C 0.7593(4) 0.6730(3) 0.7609(3) 0.069(2) Uani 0.718(8) 1 d D U P A 1
F7_7 F 0.8160(3) 0.6470(3) 0.7722(3) 0.096(2) Uani 0.718(8) 1 d D U P A 1
F8_7 F 0.7417(4) 0.6408(3) 0.8029(2) 0.106(3) Uani 0.718(8) 1 d D U P A 1
F9_7 F 0.7676(5) 0.7406(3) 0.7780(3) 0.109(3) Uani 0.718(8) 1 d D U P A 1
O1_6 O 0.86436(13) 0.30380(14) 0.84474(12) 0.0324(6) Uani 0.871(3) 1 d D U P C
1
C1_6 C 0.88506(18) 0.34861(19) 0.81145(18) 0.0318(7) Uani 0.871(3) 1 d D U P C
1
C2_6 C 0.89304(19) 0.3038(2) 0.75799(19) 0.0408(8) Uani 0.871(3) 1 d D U P C 1
F1_6 F 0.94737(13) 0.26601(14) 0.78670(15) 0.0551(7) Uani 0.871(3) 1 d D U P C
1
F2_6 F 0.89724(18) 0.3443(2) 0.71138(19) 0.0572(8) Uani 0.871(3) 1 d D U P C 1
F3_6 F 0.84584(17) 0.25926(17) 0.72681(16) 0.0525(8) Uani 0.871(3) 1 d D U P C
1
C3_6 C 0.8341(2) 0.4078(2) 0.7750(2) 0.0474(10) Uani 0.871(3) 1 d D U P C 1
F4_6 F 0.81289(17) 0.43202(19) 0.8164(2) 0.0612(10) Uani 0.871(3) 1 d D U P C 1
F5_6 F 0.78280(18) 0.3821(3) 0.72165(19) 0.0655(10) Uani 0.871(3) 1 d D U P C 1
F6_6 F 0.85798(18) 0.46104(17) 0.75529(18) 0.0656(10) Uani 0.871(3) 1 d D U P C
1
C4_6 C 0.95015(19) 0.3830(2) 0.8607(2) 0.0423(9) Uani 0.871(3) 1 d D U P C 1
F7_6 F 0.94219(14) 0.43592(13) 0.89476(14) 0.0508(6) Uani 0.871(3) 1 d D U P C
1
F8_6 F 0.9813(2) 0.4084(2) 0.8276(2) 0.0609(10) Uani 0.871(3) 1 d D U P C 1
F9_6 F 0.98911(14) 0.3370(2) 0.90585(16) 0.0538(8) Uani 0.871(3) 1 d D U P C 1
O1_5 O 0.87471(9) 0.19395(10) 0.93260(10) 0.0310(4) Uani 1 1 d D U . . .
C1_5 C 0.91651(11) 0.13937(13) 0.95272(13) 0.0224(5) Uani 1 1 d D U . . .
C2_5 C 0.96937(13) 0.15057(15) 1.02704(14) 0.0295(6) Uani 1 1 d D U . . .
F1_5 F 0.94346(9) 0.14550(12) 1.06853(9) 0.0436(5) Uani 1 1 d D U . . .
F2_5 F 1.01731(8) 0.10367(9) 1.04723(9) 0.0362(4) Uani 1 1 d D U . . .
F3_5 F 0.99547(9) 0.21420(10) 1.03487(9) 0.0404(4) Uani 1 1 d D U . . .
C3_5 C 0.94901(13) 0.13028(16) 0.90684(14) 0.0309(6) Uani 1 1 d D U . . .
F4_5 F 0.90566(9) 0.13449(11) 0.84234(8) 0.0399(4) Uani 1 1 d D U . . .
F5_5 F 0.99200(9) 0.18266(12) 0.91947(10) 0.0461(5) Uani 1 1 d D U . . .
F6_5 F 0.97984(10) 0.06903(11) 0.91717(10) 0.0458(5) Uani 1 1 d D U . . .
C4_5 C 0.87759(13) 0.07121(15) 0.94813(15) 0.0310(6) Uani 1 1 d D U . . .
F7_5 F 0.84254(8) 0.05058(9) 0.88475(9) 0.0367(4) Uani 1 1 d D U . . .
F8_5 F 0.91659(9) 0.01799(10) 0.98334(12) 0.0507(5) Uani 1 1 d D U . . .
F9_5 F 0.83710(9) 0.08143(11) 0.97305(9) 0.0432(4) Uani 1 1 d D U . . .
O1_4 O 0.8972(6) 0.3403(5) 0.9781(4) 0.0293(12) Uani 0.672(5) 1 d D U P C 1
C1_4 C 0.9032(3) 0.3784(3) 1.0317(3) 0.0321(12) Uani 0.672(5) 1 d D U P C 1
C2_4 C 0.8820(3) 0.4556(3) 1.0071(2) 0.0440(12) Uani 0.672(5) 1 d D U P C 1
F1_4 F 0.9269(3) 0.4899(2) 0.9994(2) 0.0565(12) Uani 0.672(5) 1 d D U P C 1
F2_4 F 0.8698(2) 0.4927(2) 1.05056(18) 0.0582(10) Uani 0.672(5) 1 d D U P C 1
F3_4 F 0.8293(3) 0.4567(4) 0.9485(3) 0.0582(16) Uani 0.672(5) 1 d D U P C 1
C3_4 C 0.8593(3) 0.3484(3) 1.0603(3) 0.0451(12) Uani 0.672(5) 1 d D U P C 1
F4_4 F 0.8633(4) 0.2780(4) 1.0616(4) 0.0580(15) Uani 0.672(5) 1 d D U P C 1
F5_4 F 0.7971(3) 0.3646(6) 1.0190(5) 0.0620(17) Uani 0.672(5) 1 d D U P C 1
F6_4 F 0.8749(3) 0.3728(4) 1.1212(3) 0.0576(15) Uani 0.672(5) 1 d D U P C 1
C4_4 C 0.9746(2) 0.3782(3) 1.0880(2) 0.0402(11) Uani 0.672(5) 1 d D U P C 1
F7_4 F 0.9884(2) 0.3187(2) 1.1232(2) 0.0587(11) Uani 0.672(5) 1 d D U P C 1
F8_4 F 0.9879(3) 0.4311(4) 1.1315(3) 0.0490(13) Uani 0.672(5) 1 d D U P C 1
F9_4 F 1.0144(4) 0.3827(6) 1.0611(6) 0.0597(14) Uani 0.672(5) 1 d D U P C 1
O1_3 O 0.65471(19) 0.22691(19) 0.79899(18) 0.0220(8) Uani 0.864(3) 1 d D U P B
1
C1_3 C 0.65453(16) 0.17539(17) 0.75658(16) 0.0233(6) Uani 0.864(3) 1 d D U P B
1
C2_3 C 0.66954(14) 0.10210(15) 0.79178(15) 0.0239(6) Uani 0.864(3) 1 d D U P B
1
F1_3 F 0.61951(16) 0.07441(19) 0.7949(2) 0.0443(7) Uani 0.864(3) 1 d D U P B 1
F2_3 F 0.6887(2) 0.05479(15) 0.7613(2) 0.0342(8) Uani 0.864(3) 1 d D U P B 1
F3_3 F 0.7161(2) 0.1076(2) 0.85502(15) 0.0345(8) Uani 0.864(3) 1 d D U P B 1
C3_3 C 0.7070(2) 0.19266(17) 0.73459(18) 0.0348(8) Uani 0.864(3) 1 d D U P B 1
F4_3 F 0.70562(16) 0.26038(11) 0.72017(14) 0.0484(7) Uani 0.864(3) 1 d D U P B
1
F5_3 F 0.76582(12) 0.17824(16) 0.78452(15) 0.0430(6) Uani 0.864(3) 1 d D U P B
1
F6_3 F 0.69793(15) 0.15553(12) 0.68015(11) 0.0476(6) Uani 0.864(3) 1 d D U P B
1
C4_3 C 0.58640(17) 0.17396(18) 0.69448(18) 0.0401(9) Uani 0.864(3) 1 d D U P B
1
F7_3 F 0.57942(15) 0.23006(14) 0.65437(12) 0.0541(7) Uani 0.864(3) 1 d D U P B
1
F8_3 F 0.57659(14) 0.11579(13) 0.65740(13) 0.0574(8) Uani 0.864(3) 1 d D U P B
1
F9_3 F 0.54111(11) 0.17713(14) 0.71248(15) 0.0526(7) Uani 0.864(3) 1 d D U P B
1
O1_2 O 0.66683(9) 0.35527(10) 0.86640(10) 0.0293(4) Uani 1 1 d D U . . .
C1_2 C 0.62531(12) 0.40760(13) 0.83305(14) 0.0238(5) Uani 1 1 d D U . . .
C2_2 C 0.55782(13) 0.37811(14) 0.78188(15) 0.0303(6) Uani 1 1 d D U . . .
F1_2 F 0.55766(9) 0.35494(10) 0.72570(9) 0.0385(4) Uani 1 1 d D U . . .
F2_2 F 0.51125(9) 0.42627(10) 0.76415(12) 0.0544(6) Uani 1 1 d D U . . .
F3_2 F 0.54200(8) 0.32341(9) 0.80771(10) 0.0360(4) Uani 1 1 d D U . . .
C3_2 C 0.61831(15) 0.45474(15) 0.88603(17) 0.0370(7) Uani 1 1 d D U . . .
F4_2 F 0.67563(9) 0.46762(10) 0.93803(10) 0.0419(4) Uani 1 1 d D U . . .
F5_2 F 0.58187(11) 0.42217(11) 0.90806(12) 0.0540(6) Uani 1 1 d D U . . .
F6_2 F 0.59075(11) 0.51670(10) 0.86053(14) 0.0611(6) Uani 1 1 d D U . . .
C4_2 C 0.65251(16) 0.45214(18) 0.79397(17) 0.0420(7) Uani 1 1 d D U . . .
F7_2 F 0.70148(10) 0.49245(11) 0.83566(11) 0.0488(5) Uani 1 1 d D U . . .
F8_2 F 0.60755(13) 0.49460(13) 0.74869(12) 0.0721(8) Uani 1 1 d D U . . .
F9_2 F 0.67407(12) 0.40960(14) 0.76199(12) 0.0629(7) Uani 1 1 d D U . . .
O1_1 O 0.70030(10) 0.22895(11) 0.94412(10) 0.0323(4) Uani 1 1 d D U . . .
C1_1 C 0.67284(14) 0.20441(15) 0.98133(14) 0.0302(6) Uani 1 1 d D U . . .
C2_1 C 0.68246(19) 0.25833(19) 1.03751(18) 0.0467(8) Uani 1 1 d D U . . .
F1_1 F 0.74317(12) 0.25794(14) 1.08673(11) 0.0622(6) Uani 1 1 d D U . . .
F2_1 F 0.64367(13) 0.24306(14) 1.06417(12) 0.0640(7) Uani 1 1 d D U . . .
F3_1 F 0.66950(13) 0.32293(11) 1.01271(13) 0.0638(6) Uani 1 1 d D U . . .
C3_1 C 0.59899(16) 0.19075(17) 0.93653(17) 0.0399(7) Uani 1 1 d D U . . .
F4_1 F 0.58756(11) 0.16069(14) 0.87907(11) 0.0611(6) Uani 1 1 d D U . . .
F5_1 F 0.56639(11) 0.25099(12) 0.92215(14) 0.0625(6) Uani 1 1 d D U . . .
F6_1 F 0.57404(10) 0.14861(10) 0.96592(11) 0.0466(5) Uani 1 1 d D U . . .
C4_1 C 0.70703(17) 0.13411(17) 1.01442(18) 0.0418(7) Uani 1 1 d D U . . .
F7_1 F 0.68810(12) 0.08247(10) 0.96838(13) 0.0575(6) Uani 1 1 d D U . . .
F8_1 F 0.69369(12) 0.11264(13) 1.06269(12) 0.0620(6) Uani 1 1 d D U . . .
F9_1 F 0.77062(11) 0.14051(13) 1.04089(12) 0.0593(6) Uani 1 1 d D U . . .
Ca01 Ca 0.73043(3) 0.68535(3) 0.51792(3) 0.02299(12) Uani 1 1 d . . . . .
Al2 Al 0.85818(4) 0.28142(4) 0.91532(4) 0.02037(15) Uani 1 1 d . . . . .
Al3 Al 0.72467(4) 0.79976(4) 0.63437(4) 0.01955(15) Uani 1 1 d . . . . .
Al1 Al 0.69334(4) 0.27090(4) 0.87396(4) 0.01880(15) Uani 1 1 d . . . . .
F1 F 0.77484(7) 0.28078(8) 0.89225(8) 0.0251(3) Uani 1 1 d . . . . .
F2 F 0.73541(8) 0.78830(8) 0.56476(8) 0.0265(3) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1_11 0.052(10) 0.048(8) 0.050(9) 0.016(7) 0.032(7) 0.000(7)
C1_11 0.052(6) 0.037(6) 0.043(6) 0.006(5) 0.037(5) -0.001(5)
C2_11 0.057(7) 0.040(7) 0.047(7) 0.005(6) 0.038(6) 0.007(7)
F1_11 0.084(6) 0.077(6) 0.082(8) 0.038(6) 0.066(6) 0.041(5)
F2_11 0.071(8) 0.037(4) 0.073(7) 0.009(5) 0.046(6) 0.000(6)
F3_11 0.101(8) 0.075(7) 0.055(5) -0.009(5) 0.020(5) -0.023(7)
C3_11 0.081(7) 0.035(5) 0.082(8) 0.016(6) 0.067(6) 0.014(6)
F4_11 0.174(11) 0.044(5) 0.118(8) -0.001(5) 0.105(8) 0.024(7)
F5_11 0.058(5) 0.077(6) 0.108(6) 0.016(6) 0.064(5) 0.019(4)
F6_11 0.200(17) 0.052(6) 0.163(13) 0.050(9) 0.168(13) 0.053(9)
C4_11 0.076(7) 0.086(7) 0.049(6) 0.017(5) 0.008(5) -0.026(7)
F7_11 0.205(13) 0.103(8) 0.065(7) -0.024(6) 0.043(8) -0.088(8)
F8_11 0.138(12) 0.130(11) 0.042(6) 0.035(7) 0.006(6) -0.049(10)
F9_11 0.062(6) 0.143(8) 0.073(8) 0.030(7) 0.000(5) -0.011(6)
C1_18 0.0424(15) 0.0243(13) 0.0251(13) 0.0040(10) 0.0226(12) 0.0047(11)
C2_18 0.0305(13) 0.0311(13) 0.0205(12) -0.0017(10) 0.0151(11) -0.0045(10)
C3_18 0.0239(12) 0.0313(13) 0.0198(12) 0.0018(10) 0.0128(10) 0.0058(10)
C4_18 0.0329(13) 0.0274(13) 0.0235(13) -0.0051(10) 0.0176(11) -0.0036(10)
C5_18 0.0212(12) 0.0487(17) 0.0200(13) -0.0012(12) 0.0079(10) -0.0029(11)
C6_18 0.0330(14) 0.0391(15) 0.0281(14) 0.0122(12) 0.0180(12) 0.0139(12)
C7_18 0.088(3) 0.0235(14) 0.049(2) 0.0036(14) 0.047(2) 0.0047(16)
C8_18 0.0401(17) 0.055(2) 0.0396(18) -0.0103(15) 0.0218(15) -0.0190(15)
C9_18 0.0338(15) 0.055(2) 0.0406(17) 0.0021(15) 0.0230(14) 0.0172(14)
C10_18 0.062(2) 0.0317(16) 0.0446(18) -0.0139(14) 0.0339(17) -0.0111(15)
C11_18 0.0261(15) 0.096(3) 0.0312(17) -0.0069(18) 0.0088(13) -0.0177(17)
C12_18 0.054(2) 0.075(3) 0.074(3) 0.030(2) 0.033(2) 0.042(2)
C1_17 0.0297(13) 0.0274(13) 0.0306(14) 0.0017(11) 0.0189(12) 0.0001(10)
C2_17 0.0268(13) 0.0294(14) 0.0369(15) 0.0043(11) 0.0181(12) 0.0023(11)
C3_17 0.0362(15) 0.0293(14) 0.0458(18) 0.0006(13) 0.0198(14) -0.0025(12)
C4_17 0.0347(15) 0.0410(17) 0.0390(17) -0.0022(13) 0.0178(14) -0.0096(13)
C5_17 0.0277(14) 0.0565(19) 0.0314(15) -0.0012(14) 0.0155(13) -0.0026(13)
C6_17 0.0290(13) 0.0400(16) 0.0325(15) 0.0020(12) 0.0186(12) 0.0044(12)
F1_17 0.0322(8) 0.0257(8) 0.0521(11) -0.0044(7) 0.0271(8) -0.0006(7)
F2_17 0.0279(8) 0.0266(8) 0.0589(12) 0.0001(8) 0.0246(8) 0.0025(7)
C1_16 0.0294(13) 0.0271(13) 0.0228(13) 0.0014(10) 0.0133(11) 0.0056(10)
C2_16 0.0240(12) 0.0325(13) 0.0191(12) 0.0021(10) 0.0116(10) 0.0022(10)
C3_16 0.0349(14) 0.0287(13) 0.0315(14) 0.0037(11) 0.0206(12) 0.0032(11)
C4_16 0.0308(14) 0.0382(15) 0.0332(15) 0.0096(12) 0.0196(12) 0.0097(12)
C5_16 0.0264(13) 0.0471(17) 0.0277(14) 0.0048(12) 0.0134(12) 0.0075(12)
C6_16 0.0281(13) 0.0377(15) 0.0287(14) -0.0036(12) 0.0143(12) -0.0004(11)
F1_16 0.0330(8) 0.0261(8) 0.0315(9) -0.0030(7) 0.0086(7) 0.0047(7)
F2_16 0.0293(8) 0.0276(8) 0.0249(8) -0.0007(6) 0.0086(7) 0.0022(6)
O1_14 0.020(9) 0.031(8) 0.040(8) -0.014(7) 0.019(7) -0.014(6)
C1_14 0.039(7) 0.034(7) 0.033(6) -0.008(5) 0.015(6) 0.002(5)
C2_14 0.075(6) 0.049(7) 0.036(6) -0.004(6) 0.009(6) 0.003(6)
F1_14 0.0701(19) 0.0415(13) 0.0269(12) 0.0061(9) 0.0034(11) 0.0187(13)
F2_14 0.125(15) 0.054(9) 0.033(8) -0.016(7) 0.040(10) -0.013(9)
F3_14 0.077(9) 0.037(7) 0.032(8) 0.009(5) 0.021(8) 0.004(7)
C3_14 0.054(8) 0.049(8) 0.048(7) -0.006(6) 0.018(7) 0.007(6)
F4_14 0.037(7) 0.055(9) 0.040(6) 0.004(6) 0.012(5) 0.018(7)
F5_14 0.052(8) 0.082(8) 0.062(8) -0.029(7) 0.031(7) -0.020(7)
F6_14 0.054(7) 0.033(7) 0.048(8) 0.003(7) 0.033(6) 0.011(6)
C4_14 0.047(8) 0.044(9) 0.062(9) -0.026(6) 0.023(8) -0.006(6)
F7_14 0.046(9) 0.045(7) 0.086(7) -0.006(6) 0.034(7) -0.004(7)
F8_14 0.053(10) 0.088(13) 0.070(8) -0.056(9) 0.033(8) -0.038(9)
F9_14 0.023(5) 0.045(6) 0.049(7) -0.016(5) 0.013(5) -0.005(4)
O1_13 0.0358(13) 0.0376(15) 0.0280(12) 0.0019(11) 0.0187(10) -0.0064(11)
C1_13 0.044(7) 0.052(7) 0.049(7) 0.011(6) 0.029(6) -0.008(7)
C2_13 0.078(10) 0.081(9) 0.048(8) 0.013(8) 0.038(7) -0.002(9)
F1_13 0.062(7) 0.108(9) 0.046(8) 0.024(8) 0.019(6) -0.006(7)
F2_13 0.090(8) 0.082(9) 0.064(7) 0.028(7) 0.054(7) 0.010(8)
F3_13 0.079(9) 0.084(7) 0.044(8) -0.005(6) 0.037(7) -0.016(7)
C3_13 0.049(7) 0.047(8) 0.071(8) 0.016(8) 0.037(7) -0.006(7)
F4_13 0.037(7) 0.083(8) 0.067(7) 0.019(6) 0.028(6) 0.000(7)
F5_13 0.088(8) 0.070(7) 0.080(8) 0.001(7) 0.023(8) 0.027(7)
F6_13 0.052(7) 0.074(8) 0.090(10) 0.013(8) 0.052(7) -0.018(7)
C4_13 0.057(9) 0.058(8) 0.073(9) 0.015(8) 0.035(8) 0.003(8)
F7_13 0.072(8) 0.056(8) 0.079(7) 0.002(6) 0.035(6) -0.006(7)
F8_13 0.097(9) 0.062(8) 0.084(8) 0.032(8) 0.050(7) 0.006(8)
F9_13 0.068(6) 0.078(10) 0.064(8) 0.026(9) 0.040(6) 0.032(7)
O1_12 0.031(8) 0.048(12) 0.039(11) 0.006(9) 0.011(7) 0.001(8)
C1_12 0.033(7) 0.041(7) 0.034(7) 0.004(6) 0.024(6) 0.003(6)
C2_12 0.074(9) 0.064(10) 0.032(8) 0.016(6) 0.033(8) 0.040(7)
F1_12 0.081(8) 0.123(8) 0.030(6) -0.013(6) 0.021(6) 0.066(7)
F2_12 0.139(14) 0.086(12) 0.058(10) 0.043(9) 0.062(11) 0.095(12)
F3_12 0.105(8) 0.088(8) 0.107(9) 0.050(7) 0.088(7) 0.035(7)
C3_12 0.071(9) 0.056(9) 0.050(8) -0.013(7) 0.035(8) -0.012(7)
F4_12 0.092(8) 0.050(8) 0.046(6) -0.017(6) 0.035(6) 0.005(7)
F5_12 0.080(7) 0.053(7) 0.092(8) -0.007(7) 0.038(7) -0.020(7)
F6_12 0.088(7) 0.028(6) 0.067(7) -0.009(7) 0.063(6) 0.008(5)
C4_12 0.039(7) 0.043(8) 0.087(10) -0.007(8) 0.034(8) -0.003(7)
F7_12 0.060(7) 0.051(9) 0.108(7) -0.019(7) 0.064(6) -0.015(8)
F8_12 0.036(7) 0.077(13) 0.136(13) 0.005(12) 0.029(8) 0.019(8)
F9_12 0.051(7) 0.043(6) 0.067(7) -0.014(6) 0.025(6) -0.006(5)
O1_10 0.029(6) 0.054(9) 0.046(7) -0.029(6) 0.009(5) -0.002(6)
C1_10 0.041(5) 0.035(5) 0.036(5) -0.024(4) 0.007(4) -0.013(4)
C2_10 0.066(6) 0.065(7) 0.054(6) -0.022(5) 0.019(5) -0.026(5)
F1_10 0.106(7) 0.067(5) 0.067(7) -0.010(4) 0.028(6) -0.042(5)
F2_10 0.069(8) 0.068(7) 0.049(4) -0.026(4) 0.009(5) -0.031(6)
F3_10 0.046(6) 0.104(6) 0.062(7) -0.036(5) 0.010(5) -0.029(5)
C3_10 0.054(5) 0.047(6) 0.053(6) -0.009(4) 0.017(5) -0.009(4)
F4_10 0.074(5) 0.046(5) 0.090(8) 0.001(5) 0.034(6) -0.010(4)
F5_10 0.067(5) 0.069(6) 0.064(5) 0.008(4) 0.015(4) 0.010(4)
F6_10 0.077(7) 0.078(7) 0.051(6) -0.008(5) 0.029(6) -0.008(5)
C4_10 0.072(6) 0.037(5) 0.055(5) -0.019(4) 0.029(5) 0.004(4)
F7_10 0.052(6) 0.074(5) 0.074(6) -0.028(5) 0.026(6) 0.004(5)
F8_10 0.100(6) 0.050(4) 0.068(4) -0.027(4) 0.035(4) 0.003(4)
F9_10 0.070(7) 0.068(7) 0.056(4) -0.002(4) 0.017(4) 0.019(5)
O1_9 0.0323(10) 0.0517(13) 0.0288(11) -0.0058(9) 0.0157(9) -0.0157(10)
C1_9 0.0261(13) 0.0471(17) 0.0235(13) -0.0098(12) 0.0133(11) -0.0119(12)
C2_9 0.0372(17) 0.059(2) 0.0414(18) -0.0221(16) 0.0108(15) 0.0020(15)
F1_9 0.0712(15) 0.0517(13) 0.0330(11) -0.0006(9) 0.0067(10) 0.0062(11)
F2_9 0.0294(10) 0.099(2) 0.0805(18) -0.0346(15) 0.0142(11) 0.0009(11)
F3_9 0.0640(14) 0.0587(14) 0.0710(16) -0.0301(12) 0.0215(13) 0.0105(12)
C3_9 0.051(2) 0.083(3) 0.0368(18) -0.0206(17) 0.0285(16) -0.0395(19)
F4_9 0.0766(16) 0.100(2) 0.0318(11) 0.0074(12) 0.0158(11) -0.0381(15)
F5_9 0.0700(15) 0.133(2) 0.0610(15) -0.0558(16) 0.0532(13) -0.0524(16)
F6_9 0.0739(16) 0.106(2) 0.0532(13) -0.0292(13) 0.0405(12) -0.0618(15)
C4_9 0.0431(17) 0.0414(17) 0.0394(17) -0.0030(14) 0.0224(14) -0.0029(14)
F7_9 0.0703(15) 0.0445(12) 0.0646(15) 0.0000(11) 0.0175(13) -0.0006(11)
F8_9 0.0500(11) 0.0544(12) 0.0371(10) -0.0198(9) 0.0165(9) -0.0128(10)
F9_9 0.0682(14) 0.0653(14) 0.0574(13) -0.0206(11) 0.0478(12) -0.0127(11)
O1_8 0.0220(14) 0.0304(15) 0.0334(19) 0.0025(13) 0.0161(14) 0.0024(12)
C1_8 0.0256(17) 0.0299(17) 0.0323(18) -0.0036(14) 0.0162(15) 0.0055(13)
C2_8 0.043(2) 0.050(2) 0.043(2) -0.0106(19) 0.0061(18) 0.0127(18)
F1_8 0.082(3) 0.118(3) 0.0333(15) -0.0065(17) 0.0155(17) 0.027(2)
F2_8 0.0458(15) 0.065(2) 0.089(2) -0.0096(17) -0.0009(15) 0.0261(14)
F3_8 0.0403(14) 0.0519(17) 0.086(2) -0.0347(16) 0.0049(15) 0.0000(12)
C3_8 0.053(2) 0.0307(18) 0.064(3) -0.0139(18) 0.046(2) -0.0099(16)
F4_8 0.093(2) 0.056(2) 0.0377(15) -0.0141(13) 0.0384(16) -0.0173(17)
F5_8 0.0634(17) 0.0367(16) 0.102(2) -0.0103(15) 0.0677(17) -0.0097(15)
F6_8 0.084(2) 0.0333(13) 0.102(3) -0.0181(19) 0.075(2) -0.0006(14)
C4_8 0.053(2) 0.0345(19) 0.058(2) 0.0139(17) 0.042(2) 0.0146(16)
F7_8 0.0441(14) 0.0353(12) 0.084(2) -0.0047(12) 0.0352(15) -0.0104(11)
F8_8 0.084(2) 0.0482(15) 0.089(2) 0.0384(15) 0.0520(18) 0.0323(15)
F9_8 0.099(3) 0.064(2) 0.109(3) 0.036(2) 0.092(3) 0.026(2)
O1_7 0.034(2) 0.017(2) 0.027(2) 0.0033(16) 0.021(2) -0.0003(17)
C1_7 0.047(3) 0.024(2) 0.030(2) 0.0042(18) 0.027(2) -0.0020(19)
C2_7 0.065(4) 0.040(3) 0.087(5) 0.028(3) 0.062(4) 0.025(3)
F1_7 0.170(6) 0.038(2) 0.140(5) 0.024(3) 0.140(5) 0.032(3)
F2_7 0.103(4) 0.048(2) 0.146(5) 0.036(3) 0.109(4) 0.019(2)
F3_7 0.045(2) 0.066(2) 0.115(4) 0.042(3) 0.048(3) 0.0101(17)
C3_7 0.043(3) 0.029(3) 0.037(3) 0.007(2) 0.028(2) 0.003(2)
F4_7 0.083(3) 0.0402(19) 0.094(4) 0.008(3) 0.075(3) 0.014(2)
F5_7 0.068(2) 0.0451(19) 0.0407(17) 0.0000(13) 0.0206(16) -0.0250(18)
F6_7 0.055(3) 0.0281(15) 0.049(2) 0.0168(16) 0.033(2) 0.009(2)
C4_7 0.109(5) 0.055(3) 0.031(3) 0.007(2) 0.023(3) -0.036(3)
F7_7 0.078(3) 0.105(3) 0.059(3) 0.042(3) -0.005(2) -0.025(3)
F8_7 0.228(8) 0.067(3) 0.043(2) -0.009(2) 0.080(4) -0.063(4)
F9_7 0.225(9) 0.070(3) 0.039(3) -0.022(2) 0.069(4) -0.074(4)
O1_6 0.0358(13) 0.0376(15) 0.0280(12) 0.0019(11) 0.0187(10) -0.0064(11)
C1_6 0.0363(17) 0.0318(17) 0.0347(18) 0.0099(14) 0.0227(15) 0.0040(14)
C2_6 0.045(2) 0.041(2) 0.041(2) 0.0098(15) 0.0250(17) 0.0060(16)
F1_6 0.0591(15) 0.0499(15) 0.0630(17) 0.0068(13) 0.0343(14) 0.0212(12)
F2_6 0.076(2) 0.0619(18) 0.0614(16) 0.0200(13) 0.0551(16) 0.0135(15)
F3_6 0.0686(18) 0.0628(16) 0.0371(15) -0.0050(12) 0.0341(12) -0.0080(14)
C3_6 0.048(2) 0.053(2) 0.049(2) 0.0138(18) 0.0298(19) 0.0193(18)
F4_6 0.0578(16) 0.074(2) 0.0612(18) 0.0117(19) 0.0359(14) 0.0339(16)
F5_6 0.0512(15) 0.099(3) 0.0411(17) 0.0152(16) 0.0180(13) 0.0271(15)
F6_6 0.090(3) 0.0465(17) 0.075(2) 0.0321(16) 0.051(2) 0.0240(16)
C4_6 0.0413(19) 0.0323(19) 0.060(2) 0.0044(17) 0.0299(18) -0.0047(16)
F7_6 0.0562(16) 0.0383(13) 0.0677(16) -0.0074(12) 0.0374(14) -0.0117(11)
F8_6 0.0590(19) 0.0619(19) 0.084(3) 0.0047(17) 0.052(2) -0.0136(15)
F9_6 0.0328(14) 0.0579(15) 0.0590(19) 0.0081(15) 0.0120(13) 0.0018(12)
O1_5 0.0265(9) 0.0244(9) 0.0321(11) -0.0013(8) 0.0056(8) 0.0064(8)
C1_5 0.0199(11) 0.0234(12) 0.0234(12) -0.0001(10) 0.0098(10) 0.0032(9)
C2_5 0.0252(13) 0.0354(15) 0.0257(13) 0.0017(11) 0.0101(11) 0.0039(11)
F1_5 0.0378(10) 0.0696(13) 0.0249(9) -0.0056(9) 0.0159(8) 0.0006(9)
F2_5 0.0258(8) 0.0411(10) 0.0327(9) 0.0060(7) 0.0065(7) 0.0079(7)
F3_5 0.0333(9) 0.0361(9) 0.0367(10) -0.0064(8) 0.0043(8) -0.0046(7)
C3_5 0.0280(13) 0.0399(15) 0.0266(14) 0.0012(12) 0.0144(11) 0.0016(11)
F4_5 0.0387(9) 0.0579(12) 0.0229(8) 0.0018(8) 0.0144(7) -0.0012(8)
F5_5 0.0376(10) 0.0629(13) 0.0417(11) 0.0041(9) 0.0219(9) -0.0146(9)
F6_5 0.0476(11) 0.0530(11) 0.0424(11) 0.0016(9) 0.0259(9) 0.0215(9)
C4_5 0.0242(13) 0.0315(14) 0.0365(15) 0.0033(12) 0.0138(12) 0.0011(11)
F7_5 0.0303(8) 0.0366(9) 0.0421(10) -0.0118(8) 0.0161(8) -0.0063(7)
F8_5 0.0368(10) 0.0342(10) 0.0689(14) 0.0189(9) 0.0150(10) 0.0003(8)
F9_5 0.0314(9) 0.0660(13) 0.0379(10) 0.0018(9) 0.0211(8) -0.0080(9)
O1_4 0.028(2) 0.029(2) 0.032(2) -0.0105(17) 0.0154(19) -0.0067(17)
C1_4 0.030(2) 0.036(3) 0.031(3) -0.010(2) 0.016(2) -0.002(2)
C2_4 0.056(3) 0.040(3) 0.035(2) -0.010(2) 0.021(2) 0.011(2)
F1_4 0.084(3) 0.038(2) 0.055(3) -0.0061(18) 0.038(3) -0.0074(19)
F2_4 0.087(3) 0.042(2) 0.0522(19) -0.0162(16) 0.039(2) 0.0139(18)
F3_4 0.063(3) 0.059(4) 0.0403(19) -0.0044(19) 0.0145(18) 0.026(3)
C3_4 0.049(3) 0.047(3) 0.049(3) -0.019(2) 0.031(2) -0.011(2)
F4_4 0.080(3) 0.050(3) 0.069(3) -0.014(2) 0.056(3) -0.024(2)
F5_4 0.041(3) 0.086(4) 0.069(4) -0.034(3) 0.034(3) -0.009(3)
F6_4 0.071(4) 0.071(4) 0.043(3) -0.015(2) 0.037(3) -0.011(2)
C4_4 0.038(3) 0.043(3) 0.035(3) -0.012(2) 0.013(2) -0.005(2)
F7_4 0.065(3) 0.053(2) 0.0390(18) -0.0006(16) 0.0086(18) 0.0132(19)
F8_4 0.047(3) 0.053(3) 0.0337(19) -0.0196(18) 0.0086(19) -0.011(2)
F9_4 0.033(2) 0.088(3) 0.057(3) -0.026(2) 0.0205(18) -0.015(2)
O1_3 0.0222(17) 0.0228(13) 0.0204(12) -0.0057(10) 0.0096(11) -0.0011(11)
C1_3 0.0268(15) 0.0171(14) 0.0193(14) -0.0023(11) 0.0056(12) 0.0002(11)
C2_3 0.0268(14) 0.0208(14) 0.0243(14) 0.0025(11) 0.0122(12) 0.0027(11)
F1_3 0.0464(18) 0.0277(11) 0.0733(16) 0.0030(11) 0.0401(15) -0.0033(12)
F2_3 0.0539(14) 0.0196(12) 0.0332(14) 0.0040(11) 0.0239(11) 0.0086(12)
F3_3 0.0413(16) 0.0399(18) 0.0217(10) 0.0097(9) 0.0143(9) 0.0139(12)
C3_3 0.064(2) 0.0231(15) 0.0306(18) -0.0018(13) 0.0330(18) -0.0013(15)
F4_3 0.080(2) 0.0281(11) 0.0545(16) 0.0007(10) 0.0460(16) -0.0064(12)
F5_3 0.0341(14) 0.0549(15) 0.0477(15) -0.0141(12) 0.0256(13) -0.0095(12)
F6_3 0.0856(19) 0.0380(12) 0.0327(12) -0.0049(9) 0.0391(13) 0.0005(12)
C4_3 0.0352(18) 0.0282(17) 0.0338(18) -0.0086(14) -0.0027(15) 0.0094(14)
F7_3 0.0701(19) 0.0415(13) 0.0269(12) 0.0061(9) 0.0034(11) 0.0187(13)
F8_3 0.0528(15) 0.0399(13) 0.0402(14) -0.0220(11) -0.0102(12) 0.0064(11)
F9_3 0.0260(11) 0.0523(15) 0.0587(18) -0.0156(13) 0.0029(11) -0.0012(10)
O1_2 0.0288(9) 0.0232(9) 0.0321(10) -0.0053(8) 0.0112(8) 0.0046(8)
C1_2 0.0241(12) 0.0172(11) 0.0335(14) -0.0003(10) 0.0165(11) -0.0014(9)
C2_2 0.0252(13) 0.0230(13) 0.0398(16) 0.0008(11) 0.0130(12) -0.0008(10)
F1_2 0.0397(9) 0.0380(10) 0.0307(9) -0.0007(7) 0.0109(8) -0.0088(8)
F2_2 0.0270(9) 0.0327(10) 0.0821(16) -0.0049(10) 0.0083(10) 0.0078(7)
F3_2 0.0352(9) 0.0309(9) 0.0483(10) -0.0057(8) 0.0249(8) -0.0119(7)
C3_2 0.0390(16) 0.0249(14) 0.0552(19) -0.0121(13) 0.0289(15) -0.0040(12)
F4_2 0.0482(10) 0.0363(9) 0.0451(11) -0.0190(8) 0.0253(9) -0.0112(8)
F5_2 0.0605(12) 0.0550(12) 0.0747(14) -0.0306(11) 0.0552(12) -0.0202(10)
F6_2 0.0561(13) 0.0244(9) 0.0955(18) -0.0151(10) 0.0300(13) 0.0083(9)
C4_2 0.0433(17) 0.0406(17) 0.0423(18) 0.0007(14) 0.0204(15) -0.0186(14)
F7_2 0.0489(11) 0.0484(11) 0.0523(12) -0.0083(9) 0.0264(10) -0.0282(9)
F8_2 0.0747(16) 0.0541(14) 0.0575(14) 0.0277(11) 0.0067(12) -0.0263(12)
F9_2 0.0737(15) 0.0827(16) 0.0575(13) -0.0260(12) 0.0518(13) -0.0408(13)
O1_1 0.0396(11) 0.0365(11) 0.0231(10) 0.0015(8) 0.0166(9) -0.0091(9)
C1_1 0.0407(15) 0.0296(14) 0.0279(14) 0.0032(11) 0.0225(12) 0.0009(11)
C2_1 0.061(2) 0.0458(19) 0.0443(19) -0.0080(15) 0.0337(17) -0.0023(16)
F1_1 0.0653(14) 0.0867(17) 0.0349(11) -0.0176(11) 0.0241(11) -0.0150(13)
F2_1 0.0857(17) 0.0731(16) 0.0610(14) -0.0235(12) 0.0576(14) -0.0117(13)
F3_1 0.0877(18) 0.0376(11) 0.0784(17) -0.0154(11) 0.0493(15) -0.0014(11)
C3_1 0.0436(17) 0.0392(16) 0.0423(17) 0.0061(14) 0.0248(15) -0.0026(13)
F4_1 0.0520(12) 0.0934(18) 0.0446(12) -0.0212(12) 0.0282(10) -0.0310(12)
F5_1 0.0497(12) 0.0526(13) 0.0838(17) 0.0231(12) 0.0305(12) 0.0128(10)
F6_1 0.0525(11) 0.0439(11) 0.0616(13) 0.0027(9) 0.0420(11) -0.0046(9)
C4_1 0.0501(18) 0.0400(17) 0.0485(19) 0.0122(14) 0.0341(16) 0.0095(14)
F7_1 0.0834(16) 0.0303(10) 0.0869(17) -0.0019(10) 0.0635(14) -0.0002(10)
F8_1 0.0792(16) 0.0644(14) 0.0623(14) 0.0345(12) 0.0498(13) 0.0189(12)
F9_1 0.0499(12) 0.0628(14) 0.0701(15) 0.0249(12) 0.0324(11) 0.0192(11)
Ca01 0.0252(2) 0.0197(2) 0.0278(3) -0.0007(2) 0.0155(2) 0.00205(19)
Al2 0.0197(3) 0.0207(4) 0.0201(4) -0.0004(3) 0.0088(3) 0.0008(3)
Al3 0.0224(3) 0.0215(4) 0.0199(4) -0.0009(3) 0.0143(3) -0.0012(3)
Al1 0.0208(3) 0.0177(3) 0.0187(3) -0.0018(3) 0.0100(3) -0.0014(3)
F1 0.0199(7) 0.0310(8) 0.0247(8) -0.0061(6) 0.0109(6) 0.0025(6)
F2 0.0393(9) 0.0239(7) 0.0272(8) -0.0006(6) 0.0246(7) -0.0001(6)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_11 C1_11 1.364(13) . ?
O1_11 Al3 1.76(2) . ?
O1_11 Ca01 3.10(2) . ?
C1_11 C3_11 1.525(11) . ?
C1_11 C2_11 1.542(12) . ?
C1_11 C4_11 1.556(12) . ?
C2_11 F2_11 1.309(13) . ?
C2_11 F3_11 1.313(13) . ?
C2_11 F1_11 1.326(13) . ?
C3_11 F5_11 1.310(12) . ?
C3_11 F6_11 1.319(11) . ?
C3_11 F4_11 1.341(12) . ?
C4_11 F7_11 1.298(13) . ?
C4_11 F9_11 1.307(13) . ?
C4_11 F8_11 1.314(13) . ?
C1_18 C6_18 1.404(4) . ?
C1_18 C2_18 1.407(4) . ?
C1_18 C7_18 1.520(4) . ?
C1_18 Ca01 2.893(3) . ?
C2_18 C3_18 1.398(4) . ?
C2_18 C8_18 1.513(4) . ?
C2_18 Ca01 2.876(3) . ?
C3_18 C4_18 1.410(4) . ?
C3_18 C9_18 1.515(4) . ?
C3_18 Ca01 2.807(2) . ?
C4_18 C5_18 1.412(4) . ?
C4_18 C10_18 1.517(4) . ?
C4_18 Ca01 2.780(3) . ?
C5_18 C6_18 1.399(4) . ?
C5_18 C11_18 1.512(4) . ?
C5_18 Ca01 2.827(3) . ?
C6_18 C12_18 1.513(4) . ?
C6_18 Ca01 2.867(3) . ?
C7_18 H7A_18 0.9800 . ?
C7_18 H7B_18 0.9800 . ?
C7_18 H7C_18 0.9800 . ?
C8_18 H8A_18 0.9800 . ?
C8_18 H8B_18 0.9800 . ?
C8_18 H8C_18 0.9800 . ?
C9_18 H9A_18 0.9800 . ?
C9_18 H9B_18 0.9800 . ?
C9_18 H9C_18 0.9800 . ?
C10_18 H10A_18 0.9800 . ?
C10_18 H10B_18 0.9800 . ?
C10_18 H10C_18 0.9800 . ?
C11_18 H11A_18 0.9800 . ?
C11_18 H11B_18 0.9800 . ?
C11_18 H11C_18 0.9800 . ?
C12_18 H12A_18 0.9800 . ?
C12_18 H12B_18 0.9800 . ?
C12_18 H12C_18 0.9800 . ?
C1_17 C6_17 1.367(4) . ?
C1_17 C2_17 1.370(4) . ?
C1_17 F1_17 1.376(3) . ?
C2_17 C3_17 1.370(4) . ?
C2_17 F2_17 1.379(3) . ?
C3_17 C4_17 1.390(4) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.385(5) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.391(4) . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?
F1_17 Ca01 2.4852(17) . ?
F2_17 Ca01 2.4764(18) . ?
C1_16 C2_16 1.369(4) . ?
C1_16 C6_16 1.377(4) . ?
C1_16 F1_16 1.378(3) . ?
C2_16 C3_16 1.370(4) . ?
C2_16 F2_16 1.379(3) . ?
C3_16 C4_16 1.384(4) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.375(4) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.394(4) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
F1_16 Ca01 2.4360(17) . ?
F2_16 Ca01 2.4898(16) . ?
O1_14 C1_14 1.353(13) . ?
O1_14 Al1 1.69(2) . ?
C1_14 C3_14 1.546(12) . ?
C1_14 C2_14 1.560(12) . ?
C1_14 C4_14 1.565(12) . ?
C2_14 F3_14 1.339(13) . ?
C2_14 F1_14 1.362(13) . ?
C2_14 F2_14 1.370(13) . ?
C3_14 F6_14 1.320(13) . ?
C3_14 F4_14 1.335(13) . ?
C3_14 F5_14 1.344(13) . ?
C4_14 F7_14 1.311(13) . ?
C4_14 F9_14 1.316(12) . ?
C4_14 F8_14 1.332(13) . ?
O1_13 C1_13 1.364(13) . ?
O1_13 Al2 1.607(15) . ?
C1_13 C2_13 1.542(12) . ?
C1_13 C3_13 1.548(12) . ?
C1_13 C4_13 1.554(12) . ?
C2_13 F3_13 1.317(13) . ?
C2_13 F2_13 1.327(13) . ?
C2_13 F1_13 1.327(13) . ?
C3_13 F6_13 1.328(13) . ?
C3_13 F5_13 1.335(13) . ?
C3_13 F4_13 1.335(13) . ?
C4_13 F9_13 1.317(13) . ?
C4_13 F7_13 1.316(13) . ?
C4_13 F8_13 1.324(13) . ?
O1_12 C1_12 1.354(13) . ?
O1_12 Al3 1.63(2) . ?
C1_12 C2_12 1.544(12) . ?
C1_12 C4_12 1.554(12) . ?
C1_12 C3_12 1.564(12) . ?
C2_12 F1_12 1.298(13) . ?
C2_12 F2_12 1.328(12) . ?
C2_12 F3_12 1.347(13) . ?
C3_12 F4_12 1.327(13) . ?
C3_12 F6_12 1.337(13) . ?
C3_12 F5_12 1.348(13) . ?
C4_12 F7_12 1.315(13) . ?
C4_12 F9_12 1.318(13) . ?
C4_12 F8_12 1.332(13) . ?
O1_10 C1_10 1.356(12) . ?
O1_10 Al2 1.710(15) . ?
C1_10 C3_10 1.543(11) . ?
C1_10 C2_10 1.547(11) . ?
C1_10 C4_10 1.556(11) . ?
C2_10 F1_10 1.313(12) . ?
C2_10 F3_10 1.330(12) . ?
C2_10 F2_10 1.335(12) . ?
C3_10 F4_10 1.313(12) . ?
C3_10 F5_10 1.320(11) . ?
C3_10 F6_10 1.337(11) . ?
C4_10 F9_10 1.318(11) . ?
C4_10 F8_10 1.322(9) . ?
C4_10 F7_10 1.335(12) . ?
O1_9 C1_9 1.350(3) . ?
O1_9 Al3 1.692(2) . ?
C1_9 C4_9 1.547(4) . ?
C1_9 C2_9 1.553(5) . ?
C1_9 C3_9 1.553(4) . ?
C2_9 F1_9 1.326(4) . ?
C2_9 F2_9 1.327(4) . ?
C2_9 F3_9 1.331(4) . ?
C3_9 F5_9 1.317(5) . ?
C3_9 F6_9 1.327(4) . ?
C3_9 F4_9 1.333(5) . ?
C4_9 F9_9 1.322(4) . ?
C4_9 F8_9 1.325(4) . ?
C4_9 F7_9 1.333(4) . ?
O1_8 C1_8 1.367(4) . ?
O1_8 Al3 1.700(3) . ?
C1_8 C2_8 1.539(5) . ?
C1_8 C4_8 1.547(5) . ?
C1_8 C3_8 1.552(5) . ?
C2_8 F1_8 1.307(6) . ?
C2_8 F2_8 1.326(5) . ?
C2_8 F3_8 1.329(5) . ?
C3_8 F6_8 1.312(5) . ?
C3_8 F5_8 1.332(4) . ?
C3_8 F4_8 1.348(5) . ?
C4_8 F7_8 1.317(5) . ?
C4_8 F8_8 1.327(4) . ?
C4_8 F9_8 1.332(5) . ?
O1_7 C1_7 1.381(6) . ?
O1_7 Al3 1.761(6) . ?
O1_7 Ca01 3.026(7) . ?
C1_7 C4_7 1.525(7) . ?
C1_7 C3_7 1.545(6) . ?
C1_7 C2_7 1.565(7) . ?
C2_7 F2_7 1.301(7) . ?
C2_7 F3_7 1.329(8) . ?
C2_7 F1_7 1.333(7) . ?
C3_7 F6_7 1.323(6) . ?
C3_7 F5_7 1.327(6) . ?
C3_7 F4_7 1.328(6) . ?
C4_7 F9_7 1.322(7) . ?
C4_7 F7_7 1.325(8) . ?
C4_7 F8_7 1.341(6) . ?
O1_6 C1_6 1.363(4) . ?
O1_6 Al2 1.714(2) . ?
C1_6 C4_6 1.541(5) . ?
C1_6 C2_6 1.553(5) . ?
C1_6 C3_6 1.556(5) . ?
C2_6 F3_6 1.300(5) . ?
C2_6 F1_6 1.330(4) . ?
C2_6 F2_6 1.338(5) . ?
C3_6 F5_6 1.325(6) . ?
C3_6 F6_6 1.326(5) . ?
C3_6 F4_6 1.328(5) . ?
C4_6 F9_6 1.320(5) . ?
C4_6 F7_6 1.327(5) . ?
C4_6 F8_6 1.353(5) . ?
O1_5 C1_5 1.345(3) . ?
O1_5 Al2 1.701(2) . ?
C1_5 C2_5 1.553(4) . ?
C1_5 C4_5 1.554(4) . ?
C1_5 C3_5 1.555(4) . ?
C2_5 F3_5 1.323(3) . ?
C2_5 F2_5 1.331(3) . ?
C2_5 F1_5 1.336(3) . ?
C3_5 F4_5 1.321(3) . ?
C3_5 F6_5 1.326(3) . ?
C3_5 F5_5 1.344(3) . ?
C4_5 F7_5 1.323(3) . ?
C4_5 F9_5 1.325(3) . ?
C4_5 F8_5 1.337(3) . ?
O1_4 C1_4 1.352(7) . ?
O1_4 Al2 1.687(8) . ?
C1_4 C4_4 1.548(7) . ?
C1_4 C3_4 1.557(7) . ?
C1_4 C2_4 1.557(7) . ?
C2_4 F3_4 1.312(7) . ?
C2_4 F1_4 1.316(7) . ?
C2_4 F2_4 1.340(5) . ?
C3_4 F6_4 1.321(6) . ?
C3_4 F4_4 1.335(8) . ?
C3_4 F5_4 1.341(9) . ?
C4_4 F7_4 1.326(6) . ?
C4_4 F8_4 1.330(7) . ?
C4_4 F9_4 1.332(8) . ?
O1_3 C1_3 1.362(4) . ?
O1_3 Al1 1.705(3) . ?
C1_3 C4_3 1.545(4) . ?
C1_3 C2_3 1.551(4) . ?
C1_3 C3_3 1.562(5) . ?
C2_3 F1_3 1.316(4) . ?
C2_3 F3_3 1.324(4) . ?
C2_3 F2_3 1.328(5) . ?
C3_3 F4_3 1.317(4) . ?
C3_3 F5_3 1.330(5) . ?
C3_3 F6_3 1.338(4) . ?
C4_3 F9_3 1.304(5) . ?
C4_3 F8_3 1.333(4) . ?
C4_3 F7_3 1.351(5) . ?
O1_2 C1_2 1.340(3) . ?
O1_2 Al1 1.691(2) . ?
C1_2 C2_2 1.553(4) . ?
C1_2 C4_2 1.555(4) . ?
C1_2 C3_2 1.557(4) . ?
C2_2 F3_2 1.322(3) . ?
C2_2 F2_2 1.329(3) . ?
C2_2 F1_2 1.336(3) . ?
C3_2 F4_2 1.320(4) . ?
C3_2 F5_2 1.325(4) . ?
C3_2 F6_2 1.329(4) . ?
C4_2 F7_2 1.326(4) . ?
C4_2 F9_2 1.328(4) . ?
C4_2 F8_2 1.332(4) . ?
O1_1 C1_1 1.356(3) . ?
O1_1 Al1 1.703(2) . ?
C1_1 C4_1 1.548(4) . ?
C1_1 C2_1 1.554(4) . ?
C1_1 C3_1 1.557(4) . ?
C2_1 F3_1 1.317(4) . ?
C2_1 F1_1 1.326(4) . ?
C2_1 F2_1 1.336(4) . ?
C3_1 F4_1 1.318(4) . ?
C3_1 F5_1 1.323(4) . ?
C3_1 F6_1 1.334(3) . ?
C4_1 F9_1 1.322(4) . ?
C4_1 F8_1 1.327(4) . ?
C4_1 F7_1 1.337(4) . ?
Ca01 F2 2.1899(16) . ?
Al2 F1 1.7669(16) . ?
Al3 F2 1.7127(16) . ?
Al1 F1 1.7626(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_11 O1_11 Al3 142.1(19) . . ?
C1_11 O1_11 Ca01 131.4(15) . . ?
Al3 O1_11 Ca01 85.7(7) . . ?
O1_11 C1_11 C3_11 112.1(14) . . ?
O1_11 C1_11 C2_11 108.4(14) . . ?
C3_11 C1_11 C2_11 112.0(11) . . ?
O1_11 C1_11 C4_11 110.1(14) . . ?
C3_11 C1_11 C4_11 109.3(10) . . ?
C2_11 C1_11 C4_11 104.8(10) . . ?
F2_11 C2_11 F3_11 103.5(13) . . ?
F2_11 C2_11 F1_11 113.0(15) . . ?
F3_11 C2_11 F1_11 106.3(14) . . ?
F2_11 C2_11 C1_11 115.4(14) . . ?
F3_11 C2_11 C1_11 115.1(14) . . ?
F1_11 C2_11 C1_11 103.4(12) . . ?
F5_11 C3_11 F6_11 109.0(14) . . ?
F5_11 C3_11 F4_11 105.3(12) . . ?
F6_11 C3_11 F4_11 107.4(12) . . ?
F5_11 C3_11 C1_11 111.9(11) . . ?
F6_11 C3_11 C1_11 113.6(11) . . ?
F4_11 C3_11 C1_11 109.3(11) . . ?
F7_11 C4_11 F9_11 109.6(16) . . ?
F7_11 C4_11 F8_11 114.0(15) . . ?
F9_11 C4_11 F8_11 106.1(14) . . ?
F7_11 C4_11 C1_11 109.3(13) . . ?
F9_11 C4_11 C1_11 106.8(11) . . ?
F8_11 C4_11 C1_11 110.8(12) . . ?
C6_18 C1_18 C2_18 119.9(2) . . ?
C6_18 C1_18 C7_18 120.4(3) . . ?
C2_18 C1_18 C7_18 119.7(3) . . ?
C6_18 C1_18 Ca01 74.90(15) . . ?
C2_18 C1_18 Ca01 75.24(15) . . ?
C7_18 C1_18 Ca01 122.81(18) . . ?
C3_18 C2_18 C1_18 119.9(2) . . ?
C3_18 C2_18 C8_18 119.7(3) . . ?
C1_18 C2_18 C8_18 120.3(3) . . ?
C3_18 C2_18 Ca01 73.03(14) . . ?
C1_18 C2_18 Ca01 76.53(15) . . ?
C8_18 C2_18 Ca01 124.83(19) . . ?
C2_18 C3_18 C4_18 120.7(2) . . ?
C2_18 C3_18 C9_18 119.5(3) . . ?
C4_18 C3_18 C9_18 119.7(3) . . ?
C2_18 C3_18 Ca01 78.52(14) . . ?
C4_18 C3_18 Ca01 74.33(14) . . ?
C9_18 C3_18 Ca01 120.84(18) . . ?
C3_18 C4_18 C5_18 119.0(2) . . ?
C3_18 C4_18 C10_18 120.4(3) . . ?
C5_18 C4_18 C10_18 120.5(3) . . ?
C3_18 C4_18 Ca01 76.45(14) . . ?
C5_18 C4_18 Ca01 77.25(15) . . ?
C10_18 C4_18 Ca01 119.01(19) . . ?
C6_18 C5_18 C4_18 120.4(2) . . ?
C6_18 C5_18 C11_18 118.8(3) . . ?
C4_18 C5_18 C11_18 120.7(3) . . ?
C6_18 C5_18 Ca01 77.40(16) . . ?
C4_18 C5_18 Ca01 73.59(15) . . ?
C11_18 C5_18 Ca01 123.2(2) . . ?
C5_18 C6_18 C1_18 120.2(2) . . ?
C5_18 C6_18 C12_18 119.9(3) . . ?
C1_18 C6_18 C12_18 119.8(3) . . ?
C5_18 C6_18 Ca01 74.18(16) . . ?
C1_18 C6_18 Ca01 76.89(15) . . ?
C12_18 C6_18 Ca01 122.8(2) . . ?
C1_18 C7_18 H7A_18 109.5 . . ?
C1_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C1_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C2_18 C8_18 H8A_18 109.5 . . ?
C2_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C2_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C3_18 C9_18 H9A_18 109.5 . . ?
C3_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C3_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C4_18 C10_18 H10A_18 109.5 . . ?
C4_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C4_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C5_18 C11_18 H11A_18 109.5 . . ?
C5_18 C11_18 H11B_18 109.5 . . ?
H11A_18 C11_18 H11B_18 109.5 . . ?
C5_18 C11_18 H11C_18 109.5 . . ?
H11A_18 C11_18 H11C_18 109.5 . . ?
H11B_18 C11_18 H11C_18 109.5 . . ?
C6_18 C12_18 H12A_18 109.5 . . ?
C6_18 C12_18 H12B_18 109.5 . . ?
H12A_18 C12_18 H12B_18 109.5 . . ?
C6_18 C12_18 H12C_18 109.5 . . ?
H12A_18 C12_18 H12C_18 109.5 . . ?
H12B_18 C12_18 H12C_18 109.5 . . ?
C6_17 C1_17 C2_17 121.5(3) . . ?
C6_17 C1_17 F1_17 122.2(2) . . ?
C2_17 C1_17 F1_17 116.3(2) . . ?
C1_17 C2_17 C3_17 122.1(3) . . ?
C1_17 C2_17 F2_17 116.3(2) . . ?
C3_17 C2_17 F2_17 121.5(2) . . ?
C2_17 C3_17 C4_17 117.1(3) . . ?
C2_17 C3_17 H3_17 121.5 . . ?
C4_17 C3_17 H3_17 121.5 . . ?
C5_17 C4_17 C3_17 120.9(3) . . ?
C5_17 C4_17 H4_17 119.6 . . ?
C3_17 C4_17 H4_17 119.6 . . ?
C4_17 C5_17 C6_17 121.0(3) . . ?
C4_17 C5_17 H5_17 119.5 . . ?
C6_17 C5_17 H5_17 119.5 . . ?
C1_17 C6_17 C5_17 117.4(3) . . ?
C1_17 C6_17 H6_17 121.3 . . ?
C5_17 C6_17 H6_17 121.3 . . ?
C1_17 F1_17 Ca01 121.96(14) . . ?
C2_17 F2_17 Ca01 122.18(15) . . ?
C2_16 C1_16 C6_16 121.7(3) . . ?
C2_16 C1_16 F1_16 116.6(2) . . ?
C6_16 C1_16 F1_16 121.7(2) . . ?
C1_16 C2_16 C3_16 122.0(2) . . ?
C1_16 C2_16 F2_16 116.3(2) . . ?
C3_16 C2_16 F2_16 121.7(2) . . ?
C2_16 C3_16 C4_16 117.1(3) . . ?
C2_16 C3_16 H3_16 121.4 . . ?
C4_16 C3_16 H3_16 121.4 . . ?
C5_16 C4_16 C3_16 121.3(3) . . ?
C5_16 C4_16 H4_16 119.4 . . ?
C3_16 C4_16 H4_16 119.4 . . ?
C4_16 C5_16 C6_16 121.3(3) . . ?
C4_16 C5_16 H5_16 119.3 . . ?
C6_16 C5_16 H5_16 119.3 . . ?
C1_16 C6_16 C5_16 116.6(3) . . ?
C1_16 C6_16 H6_16 121.7 . . ?
C5_16 C6_16 H6_16 121.7 . . ?
C1_16 F1_16 Ca01 122.55(15) . . ?
C2_16 F2_16 Ca01 120.64(14) . . ?
C1_14 O1_14 Al1 146.9(19) . . ?
O1_14 C1_14 C3_14 110.8(15) . . ?
O1_14 C1_14 C2_14 111.7(15) . . ?
C3_14 C1_14 C2_14 110.3(11) . . ?
O1_14 C1_14 C4_14 108.7(13) . . ?
C3_14 C1_14 C4_14 108.9(11) . . ?
C2_14 C1_14 C4_14 106.4(11) . . ?
F3_14 C2_14 F1_14 117.9(15) . . ?
F3_14 C2_14 F2_14 100.2(13) . . ?
F1_14 C2_14 F2_14 119.9(16) . . ?
F3_14 C2_14 C1_14 110.0(12) . . ?
F1_14 C2_14 C1_14 102.8(11) . . ?
F2_14 C2_14 C1_14 105.4(12) . . ?
F6_14 C3_14 F4_14 111.3(18) . . ?
F6_14 C3_14 F5_14 109.3(17) . . ?
F4_14 C3_14 F5_14 107.5(17) . . ?
F6_14 C3_14 C1_14 112.6(16) . . ?
F4_14 C3_14 C1_14 106.9(15) . . ?
F5_14 C3_14 C1_14 109.0(14) . . ?
F7_14 C4_14 F9_14 112.5(16) . . ?
F7_14 C4_14 F8_14 113.4(17) . . ?
F9_14 C4_14 F8_14 105.3(13) . . ?
F7_14 C4_14 C1_14 108.9(14) . . ?
F9_14 C4_14 C1_14 107.2(11) . . ?
F8_14 C4_14 C1_14 109.3(12) . . ?
C1_13 O1_13 Al2 145.5(14) . . ?
O1_13 C1_13 C2_13 109.0(12) . . ?
O1_13 C1_13 C3_13 113.2(13) . . ?
C2_13 C1_13 C3_13 111.2(12) . . ?
O1_13 C1_13 C4_13 106.0(12) . . ?
C2_13 C1_13 C4_13 109.7(12) . . ?
C3_13 C1_13 C4_13 107.7(11) . . ?
F3_13 C2_13 F2_13 111.6(17) . . ?
F3_13 C2_13 F1_13 103.6(18) . . ?
F2_13 C2_13 F1_13 103.3(17) . . ?
F3_13 C2_13 C1_13 111.9(14) . . ?
F2_13 C2_13 C1_13 113.7(16) . . ?
F1_13 C2_13 C1_13 111.9(16) . . ?
F6_13 C3_13 F5_13 106.2(17) . . ?
F6_13 C3_13 F4_13 105.2(16) . . ?
F5_13 C3_13 F4_13 107.0(17) . . ?
F6_13 C3_13 C1_13 115.3(16) . . ?
F5_13 C3_13 C1_13 111.3(14) . . ?
F4_13 C3_13 C1_13 111.3(14) . . ?
F9_13 C4_13 F7_13 106.1(17) . . ?
F9_13 C4_13 F8_13 108.1(17) . . ?
F7_13 C4_13 F8_13 110.4(17) . . ?
F9_13 C4_13 C1_13 113.5(15) . . ?
F7_13 C4_13 C1_13 109.0(13) . . ?
F8_13 C4_13 C1_13 109.7(15) . . ?
C1_12 O1_12 Al3 156(2) . . ?
O1_12 C1_12 C2_12 110.1(16) . . ?
O1_12 C1_12 C4_12 112.9(15) . . ?
C2_12 C1_12 C4_12 110.3(11) . . ?
O1_12 C1_12 C3_12 109.4(14) . . ?
C2_12 C1_12 C3_12 106.0(10) . . ?
C4_12 C1_12 C3_12 107.8(11) . . ?
F1_12 C2_12 F2_12 107.5(14) . . ?
F1_12 C2_12 F3_12 101.3(16) . . ?
F2_12 C2_12 F3_12 113.3(18) . . ?
F1_12 C2_12 C1_12 113.2(13) . . ?
F2_12 C2_12 C1_12 112.8(12) . . ?
F3_12 C2_12 C1_12 108.3(15) . . ?
F4_12 C3_12 F6_12 105.2(14) . . ?
F4_12 C3_12 F5_12 111.4(15) . . ?
F6_12 C3_12 F5_12 113.9(15) . . ?
F4_12 C3_12 C1_12 109.4(13) . . ?
F6_12 C3_12 C1_12 109.7(12) . . ?
F5_12 C3_12 C1_12 107.2(12) . . ?
F7_12 C4_12 F9_12 109.0(14) . . ?
F7_12 C4_12 F8_12 112.9(16) . . ?
F9_12 C4_12 F8_12 104.3(14) . . ?
F7_12 C4_12 C1_12 109.9(13) . . ?
F9_12 C4_12 C1_12 111.1(12) . . ?
F8_12 C4_12 C1_12 109.5(13) . . ?
C1_10 O1_10 Al2 156.7(18) . . ?
O1_10 C1_10 C3_10 106.7(11) . . ?
O1_10 C1_10 C2_10 109.8(12) . . ?
C3_10 C1_10 C2_10 109.5(9) . . ?
O1_10 C1_10 C4_10 110.7(13) . . ?
C3_10 C1_10 C4_10 109.0(8) . . ?
C2_10 C1_10 C4_10 111.1(9) . . ?
F1_10 C2_10 F3_10 107.8(14) . . ?
F1_10 C2_10 F2_10 106.2(12) . . ?
F3_10 C2_10 F2_10 108.7(13) . . ?
F1_10 C2_10 C1_10 112.4(10) . . ?
F3_10 C2_10 C1_10 111.0(13) . . ?
F2_10 C2_10 C1_10 110.5(11) . . ?
F4_10 C3_10 F5_10 108.0(12) . . ?
F4_10 C3_10 F6_10 104.6(13) . . ?
F5_10 C3_10 F6_10 107.6(10) . . ?
F4_10 C3_10 C1_10 112.7(11) . . ?
F5_10 C3_10 C1_10 112.3(9) . . ?
F6_10 C3_10 C1_10 111.3(9) . . ?
F9_10 C4_10 F8_10 109.2(12) . . ?
F9_10 C4_10 F7_10 107.5(14) . . ?
F8_10 C4_10 F7_10 108.3(14) . . ?
F9_10 C4_10 C1_10 109.7(11) . . ?
F8_10 C4_10 C1_10 111.7(9) . . ?
F7_10 C4_10 C1_10 110.4(11) . . ?
C1_9 O1_9 Al3 153.38(19) . . ?
O1_9 C1_9 C4_9 109.1(2) . . ?
O1_9 C1_9 C2_9 109.9(3) . . ?
C4_9 C1_9 C2_9 109.0(2) . . ?
O1_9 C1_9 C3_9 110.7(2) . . ?
C4_9 C1_9 C3_9 108.5(3) . . ?
C2_9 C1_9 C3_9 109.5(3) . . ?
F1_9 C2_9 F2_9 108.5(3) . . ?
F1_9 C2_9 F3_9 107.0(3) . . ?
F2_9 C2_9 F3_9 108.8(3) . . ?
F1_9 C2_9 C1_9 110.8(3) . . ?
F2_9 C2_9 C1_9 112.0(3) . . ?
F3_9 C2_9 C1_9 109.6(3) . . ?
F5_9 C3_9 F6_9 107.4(3) . . ?
F5_9 C3_9 F4_9 107.0(3) . . ?
F6_9 C3_9 F4_9 109.2(3) . . ?
F5_9 C3_9 C1_9 110.8(3) . . ?
F6_9 C3_9 C1_9 112.4(3) . . ?
F4_9 C3_9 C1_9 109.9(3) . . ?
F9_9 C4_9 F8_9 107.5(3) . . ?
F9_9 C4_9 F7_9 107.4(3) . . ?
F8_9 C4_9 F7_9 107.2(3) . . ?
F9_9 C4_9 C1_9 110.3(3) . . ?
F8_9 C4_9 C1_9 112.8(3) . . ?
F7_9 C4_9 C1_9 111.4(3) . . ?
C1_8 O1_8 Al3 147.7(4) . . ?
O1_8 C1_8 C2_8 107.5(3) . . ?
O1_8 C1_8 C4_8 112.1(3) . . ?
C2_8 C1_8 C4_8 111.5(3) . . ?
O1_8 C1_8 C3_8 108.1(3) . . ?
C2_8 C1_8 C3_8 108.3(3) . . ?
C4_8 C1_8 C3_8 109.2(3) . . ?
F1_8 C2_8 F2_8 108.9(4) . . ?
F1_8 C2_8 F3_8 104.3(4) . . ?
F2_8 C2_8 F3_8 107.2(4) . . ?
F1_8 C2_8 C1_8 111.5(4) . . ?
F2_8 C2_8 C1_8 113.0(3) . . ?
F3_8 C2_8 C1_8 111.7(4) . . ?
F6_8 C3_8 F5_8 108.2(3) . . ?
F6_8 C3_8 F4_8 109.1(3) . . ?
F5_8 C3_8 F4_8 106.8(4) . . ?
F6_8 C3_8 C1_8 112.9(3) . . ?
F5_8 C3_8 C1_8 110.9(3) . . ?
F4_8 C3_8 C1_8 108.7(3) . . ?
F7_8 C4_8 F8_8 108.6(3) . . ?
F7_8 C4_8 F9_8 108.4(4) . . ?
F8_8 C4_8 F9_8 108.1(4) . . ?
F7_8 C4_8 C1_8 111.2(3) . . ?
F8_8 C4_8 C1_8 111.9(3) . . ?
F9_8 C4_8 C1_8 108.5(3) . . ?
C1_7 O1_7 Al3 137.4(5) . . ?
C1_7 O1_7 Ca01 134.1(4) . . ?
Al3 O1_7 Ca01 88.0(2) . . ?
O1_7 C1_7 C4_7 111.1(5) . . ?
O1_7 C1_7 C3_7 106.9(5) . . ?
C4_7 C1_7 C3_7 110.6(5) . . ?
O1_7 C1_7 C2_7 111.4(5) . . ?
C4_7 C1_7 C2_7 110.4(5) . . ?
C3_7 C1_7 C2_7 106.3(5) . . ?
F2_7 C2_7 F3_7 109.7(6) . . ?
F2_7 C2_7 F1_7 109.2(5) . . ?
F3_7 C2_7 F1_7 105.4(5) . . ?
F2_7 C2_7 C1_7 112.4(5) . . ?
F3_7 C2_7 C1_7 110.5(5) . . ?
F1_7 C2_7 C1_7 109.3(6) . . ?
F6_7 C3_7 F5_7 109.5(5) . . ?
F6_7 C3_7 F4_7 107.6(5) . . ?
F5_7 C3_7 F4_7 104.8(5) . . ?
F6_7 C3_7 C1_7 113.8(5) . . ?
F5_7 C3_7 C1_7 109.4(5) . . ?
F4_7 C3_7 C1_7 111.3(5) . . ?
F9_7 C4_7 F7_7 107.9(7) . . ?
F9_7 C4_7 F8_7 106.7(6) . . ?
F7_7 C4_7 F8_7 108.2(6) . . ?
F9_7 C4_7 C1_7 110.7(5) . . ?
F7_7 C4_7 C1_7 111.9(6) . . ?
F8_7 C4_7 C1_7 111.4(5) . . ?
C1_6 O1_6 Al2 150.5(2) . . ?
O1_6 C1_6 C4_6 110.8(3) . . ?
O1_6 C1_6 C2_6 106.9(3) . . ?
C4_6 C1_6 C2_6 110.2(3) . . ?
O1_6 C1_6 C3_6 110.6(3) . . ?
C4_6 C1_6 C3_6 109.1(3) . . ?
C2_6 C1_6 C3_6 109.2(3) . . ?
F3_6 C2_6 F1_6 106.7(3) . . ?
F3_6 C2_6 F2_6 107.9(4) . . ?
F1_6 C2_6 F2_6 106.2(3) . . ?
F3_6 C2_6 C1_6 112.8(3) . . ?
F1_6 C2_6 C1_6 110.8(3) . . ?
F2_6 C2_6 C1_6 112.0(3) . . ?
F5_6 C3_6 F6_6 108.7(4) . . ?
F5_6 C3_6 F4_6 106.4(4) . . ?
F6_6 C3_6 F4_6 109.3(4) . . ?
F5_6 C3_6 C1_6 110.7(4) . . ?
F6_6 C3_6 C1_6 112.5(3) . . ?
F4_6 C3_6 C1_6 109.1(3) . . ?
F9_6 C4_6 F7_6 106.8(4) . . ?
F9_6 C4_6 F8_6 107.5(3) . . ?
F7_6 C4_6 F8_6 108.0(3) . . ?
F9_6 C4_6 C1_6 111.3(3) . . ?
F7_6 C4_6 C1_6 111.8(3) . . ?
F8_6 C4_6 C1_6 111.2(4) . . ?
C1_5 O1_5 Al2 150.87(19) . . ?
O1_5 C1_5 C2_5 109.9(2) . . ?
O1_5 C1_5 C4_5 107.6(2) . . ?
C2_5 C1_5 C4_5 109.2(2) . . ?
O1_5 C1_5 C3_5 111.7(2) . . ?
C2_5 C1_5 C3_5 109.7(2) . . ?
C4_5 C1_5 C3_5 108.7(2) . . ?
F3_5 C2_5 F2_5 107.4(2) . . ?
F3_5 C2_5 F1_5 107.8(2) . . ?
F2_5 C2_5 F1_5 107.6(2) . . ?
F3_5 C2_5 C1_5 110.5(2) . . ?
F2_5 C2_5 C1_5 113.0(2) . . ?
F1_5 C2_5 C1_5 110.3(2) . . ?
F4_5 C3_5 F6_5 108.5(2) . . ?
F4_5 C3_5 F5_5 107.3(2) . . ?
F6_5 C3_5 F5_5 108.4(2) . . ?
F4_5 C3_5 C1_5 111.0(2) . . ?
F6_5 C3_5 C1_5 112.2(2) . . ?
F5_5 C3_5 C1_5 109.4(2) . . ?
F7_5 C4_5 F9_5 107.2(2) . . ?
F7_5 C4_5 F8_5 108.5(2) . . ?
F9_5 C4_5 F8_5 106.5(2) . . ?
F7_5 C4_5 C1_5 111.2(2) . . ?
F9_5 C4_5 C1_5 111.5(2) . . ?
F8_5 C4_5 C1_5 111.7(2) . . ?
C1_4 O1_4 Al2 152.1(8) . . ?
O1_4 C1_4 C4_4 110.1(7) . . ?
O1_4 C1_4 C3_4 111.4(6) . . ?
C4_4 C1_4 C3_4 109.3(5) . . ?
O1_4 C1_4 C2_4 107.6(6) . . ?
C4_4 C1_4 C2_4 109.3(5) . . ?
C3_4 C1_4 C2_4 109.1(5) . . ?
F3_4 C2_4 F1_4 107.0(5) . . ?
F3_4 C2_4 F2_4 107.4(5) . . ?
F1_4 C2_4 F2_4 107.3(5) . . ?
F3_4 C2_4 C1_4 111.2(5) . . ?
F1_4 C2_4 C1_4 111.7(4) . . ?
F2_4 C2_4 C1_4 111.9(4) . . ?
F6_4 C3_4 F4_4 110.2(6) . . ?
F6_4 C3_4 F5_4 108.4(7) . . ?
F4_4 C3_4 F5_4 106.6(7) . . ?
F6_4 C3_4 C1_4 112.9(5) . . ?
F4_4 C3_4 C1_4 108.5(5) . . ?
F5_4 C3_4 C1_4 110.1(6) . . ?
F7_4 C4_4 F8_4 107.0(5) . . ?
F7_4 C4_4 F9_4 107.4(6) . . ?
F8_4 C4_4 F9_4 108.5(7) . . ?
F7_4 C4_4 C1_4 110.7(5) . . ?
F8_4 C4_4 C1_4 112.7(5) . . ?
F9_4 C4_4 C1_4 110.3(6) . . ?
C1_3 O1_3 Al1 149.9(3) . . ?
O1_3 C1_3 C4_3 107.7(3) . . ?
O1_3 C1_3 C2_3 110.9(3) . . ?
C4_3 C1_3 C2_3 109.5(3) . . ?
O1_3 C1_3 C3_3 109.3(3) . . ?
C4_3 C1_3 C3_3 110.4(3) . . ?
C2_3 C1_3 C3_3 109.0(3) . . ?
F1_3 C2_3 F3_3 106.0(3) . . ?
F1_3 C2_3 F2_3 106.7(3) . . ?
F3_3 C2_3 F2_3 107.4(3) . . ?
F1_3 C2_3 C1_3 113.0(3) . . ?
F3_3 C2_3 C1_3 110.5(3) . . ?
F2_3 C2_3 C1_3 112.9(3) . . ?
F4_3 C3_3 F5_3 107.6(3) . . ?
F4_3 C3_3 F6_3 108.1(3) . . ?
F5_3 C3_3 F6_3 108.5(3) . . ?
F4_3 C3_3 C1_3 110.5(3) . . ?
F5_3 C3_3 C1_3 110.2(3) . . ?
F6_3 C3_3 C1_3 111.8(3) . . ?
F9_3 C4_3 F8_3 107.9(3) . . ?
F9_3 C4_3 F7_3 108.2(3) . . ?
F8_3 C4_3 F7_3 107.4(3) . . ?
F9_3 C4_3 C1_3 111.3(3) . . ?
F8_3 C4_3 C1_3 112.2(3) . . ?
F7_3 C4_3 C1_3 109.6(3) . . ?
C1_2 O1_2 Al1 152.53(18) . . ?
O1_2 C1_2 C2_2 111.3(2) . . ?
O1_2 C1_2 C4_2 109.4(2) . . ?
C2_2 C1_2 C4_2 108.8(2) . . ?
O1_2 C1_2 C3_2 107.8(2) . . ?
C2_2 C1_2 C3_2 109.5(2) . . ?
C4_2 C1_2 C3_2 110.0(2) . . ?
F3_2 C2_2 F2_2 107.8(2) . . ?
F3_2 C2_2 F1_2 106.4(2) . . ?
F2_2 C2_2 F1_2 107.9(2) . . ?
F3_2 C2_2 C1_2 110.7(2) . . ?
F2_2 C2_2 C1_2 112.3(2) . . ?
F1_2 C2_2 C1_2 111.4(2) . . ?
F4_2 C3_2 F5_2 108.7(3) . . ?
F4_2 C3_2 F6_2 107.6(2) . . ?
F5_2 C3_2 F6_2 107.7(3) . . ?
F4_2 C3_2 C1_2 110.6(2) . . ?
F5_2 C3_2 C1_2 109.9(2) . . ?
F6_2 C3_2 C1_2 112.3(3) . . ?
F7_2 C4_2 F9_2 107.9(3) . . ?
F7_2 C4_2 F8_2 107.5(3) . . ?
F9_2 C4_2 F8_2 108.5(3) . . ?
F7_2 C4_2 C1_2 111.2(3) . . ?
F9_2 C4_2 C1_2 109.9(3) . . ?
F8_2 C4_2 C1_2 111.8(3) . . ?
C1_1 O1_1 Al1 149.9(2) . . ?
O1_1 C1_1 C4_1 107.5(2) . . ?
O1_1 C1_1 C2_1 110.4(2) . . ?
C4_1 C1_1 C2_1 109.3(3) . . ?
O1_1 C1_1 C3_1 111.3(2) . . ?
C4_1 C1_1 C3_1 109.4(2) . . ?
C2_1 C1_1 C3_1 108.9(3) . . ?
F3_1 C2_1 F1_1 107.4(3) . . ?
F3_1 C2_1 F2_1 108.7(3) . . ?
F1_1 C2_1 F2_1 108.2(3) . . ?
F3_1 C2_1 C1_1 110.4(3) . . ?
F1_1 C2_1 C1_1 111.1(3) . . ?
F2_1 C2_1 C1_1 110.8(3) . . ?
F4_1 C3_1 F5_1 107.8(3) . . ?
F4_1 C3_1 F6_1 107.2(3) . . ?
F5_1 C3_1 F6_1 107.3(3) . . ?
F4_1 C3_1 C1_1 110.7(3) . . ?
F5_1 C3_1 C1_1 110.6(3) . . ?
F6_1 C3_1 C1_1 113.1(3) . . ?
F9_1 C4_1 F8_1 108.1(3) . . ?
F9_1 C4_1 F7_1 107.8(3) . . ?
F8_1 C4_1 F7_1 106.8(3) . . ?
F9_1 C4_1 C1_1 110.7(3) . . ?
F8_1 C4_1 C1_1 112.8(3) . . ?
F7_1 C4_1 C1_1 110.4(3) . . ?
F2 Ca01 F1_16 77.81(6) . . ?
F2 Ca01 F2_17 139.99(6) . . ?
F1_16 Ca01 F2_17 126.41(6) . . ?
F2 Ca01 F1_17 79.36(6) . . ?
F1_16 Ca01 F1_17 144.72(6) . . ?
F2_17 Ca01 F1_17 63.00(5) . . ?
F2 Ca01 F2_16 138.32(6) . . ?
F1_16 Ca01 F2_16 63.66(5) . . ?
F2_17 Ca01 F2_16 65.29(5) . . ?
F1_17 Ca01 F2_16 124.30(6) . . ?
F2 Ca01 C4_18 131.01(7) . . ?
F1_16 Ca01 C4_18 108.69(7) . . ?
F2_17 Ca01 C4_18 75.92(7) . . ?
F1_17 Ca01 C4_18 106.59(7) . . ?
F2_16 Ca01 C4_18 78.98(7) . . ?
F2 Ca01 C3_18 114.77(7) . . ?
F1_16 Ca01 C3_18 81.90(7) . . ?
F2_17 Ca01 C3_18 101.09(7) . . ?
F1_17 Ca01 C3_18 132.46(7) . . ?
F2_16 Ca01 C3_18 76.35(7) . . ?
C4_18 Ca01 C3_18 29.22(7) . . ?
F2 Ca01 C5_18 112.60(8) . . ?
F1_16 Ca01 C5_18 132.49(7) . . ?
F2_17 Ca01 C5_18 76.20(8) . . ?
F1_17 Ca01 C5_18 81.35(7) . . ?
F2_16 Ca01 C5_18 105.21(7) . . ?
C4_18 Ca01 C5_18 29.16(8) . . ?
C3_18 Ca01 C5_18 51.12(7) . . ?
F2 Ca01 C6_18 84.43(7) . . ?
F1_16 Ca01 C6_18 124.67(8) . . ?
F2_17 Ca01 C6_18 100.24(8) . . ?
F1_17 Ca01 C6_18 78.97(7) . . ?
F2_16 Ca01 C6_18 130.03(7) . . ?
C4_18 Ca01 C6_18 51.13(8) . . ?
C3_18 Ca01 C6_18 59.17(8) . . ?
C5_18 Ca01 C6_18 28.42(9) . . ?
F2 Ca01 C2_18 86.38(7) . . ?
F1_16 Ca01 C2_18 76.57(7) . . ?
F2_17 Ca01 C2_18 126.98(7) . . ?
F1_17 Ca01 C2_18 128.27(7) . . ?
F2_16 Ca01 C2_18 98.90(7) . . ?
C4_18 Ca01 C2_18 51.09(8) . . ?
C3_18 Ca01 C2_18 28.46(8) . . ?
C5_18 Ca01 C2_18 58.99(8) . . ?
C6_18 Ca01 C2_18 50.12(8) . . ?
F2 Ca01 C1_18 71.51(7) . . ?
F1_16 Ca01 C1_18 96.83(7) . . ?
F2_17 Ca01 C1_18 126.35(8) . . ?
F1_17 Ca01 C1_18 100.99(7) . . ?
F2_16 Ca01 C1_18 126.03(7) . . ?
C4_18 Ca01 C1_18 59.55(8) . . ?
C3_18 Ca01 C1_18 50.39(7) . . ?
C5_18 Ca01 C1_18 50.26(8) . . ?
C6_18 Ca01 C1_18 28.22(8) . . ?
C2_18 Ca01 C1_18 28.23(8) . . ?
F2 Ca01 O1_7 55.03(13) . . ?
F1_16 Ca01 O1_7 75.86(19) . . ?
F2_17 Ca01 O1_7 96.70(15) . . ?
F1_17 Ca01 O1_7 69.04(19) . . ?
F2_16 Ca01 O1_7 98.41(14) . . ?
C4_18 Ca01 O1_7 172.61(16) . . ?
C3_18 Ca01 O1_7 157.03(19) . . ?
C5_18 Ca01 O1_7 149.25(18) . . ?
C6_18 Ca01 O1_7 131.42(15) . . ?
C2_18 Ca01 O1_7 136.30(16) . . ?
C1_18 Ca01 O1_7 126.48(13) . . ?
O1_13 Al2 O1_5 132.4(7) . . ?
O1_4 Al2 O1_5 118.4(4) . . ?
O1_13 Al2 O1_10 109.8(10) . . ?
O1_5 Al2 O1_10 110.3(7) . . ?
O1_4 Al2 O1_6 111.3(3) . . ?
O1_5 Al2 O1_6 109.98(13) . . ?
O1_13 Al2 F1 94.7(6) . . ?
O1_4 Al2 F1 109.6(4) . . ?
O1_5 Al2 F1 99.25(9) . . ?
O1_10 Al2 F1 104.4(8) . . ?
O1_6 Al2 F1 107.23(11) . . ?
O1_12 Al3 O1_9 101.7(10) . . ?
O1_9 Al3 O1_8 114.85(17) . . ?
O1_12 Al3 F2 116.8(11) . . ?
O1_9 Al3 F2 111.23(10) . . ?
O1_8 Al3 F2 109.66(17) . . ?
O1_9 Al3 O1_7 119.1(3) . . ?
O1_8 Al3 O1_7 106.7(3) . . ?
F2 Al3 O1_7 93.0(2) . . ?
O1_12 Al3 O1_11 119.7(14) . . ?
O1_9 Al3 O1_11 113.1(10) . . ?
F2 Al3 O1_11 94.8(8) . . ?
O1_12 Al3 Ca01 125.9(10) . . ?
O1_9 Al3 Ca01 127.83(8) . . ?
O1_8 Al3 Ca01 113.67(15) . . ?
F2 Al3 Ca01 31.91(5) . . ?
O1_7 Al3 Ca01 61.3(2) . . ?
O1_11 Al3 Ca01 63.6(8) . . ?
O1_2 Al1 O1_14 111.3(10) . . ?
O1_2 Al1 O1_1 113.70(11) . . ?
O1_14 Al1 O1_1 106.9(9) . . ?
O1_2 Al1 O1_3 111.29(16) . . ?
O1_1 Al1 O1_3 117.50(16) . . ?
O1_2 Al1 F1 103.24(9) . . ?
O1_14 Al1 F1 119.3(7) . . ?
O1_1 Al1 F1 102.44(10) . . ?
O1_3 Al1 F1 106.94(14) . . ?
Al1 F1 Al2 173.54(11) . . ?
Al3 F2 Ca01 123.68(8) . . ?

_shelx_res_file                  
;
TITL P2c_a.res in P2(1)/c
    P2c_a.res
    created by SHELXL-2018/3 at 13:34:04 on 02-Dec-2019
REM Old TITL P2c in P2/c

REM SHELXT solution in P2(1)/c
REM R1 0.250,  Rweak 0.018,  Alpha 0.055,  Orientation as input
REM Formula found by SHELXT:  C63 O9 F84 Al3 Ca

CELL  0.71073  23.4290  18.9075  22.4874   90.000  118.270   90.000
ZERR   4.000   0.0015   0.0012   0.0014    0.000    0.002    0.000
LATT  1
SYMM -X, 1/2+Y, 1/2-Z
SFAC  C  O  F  AL  CA  H
UNIT 240 36 348 12 4 104
EADP F1_14 F7_3
EADP O1_6 O1_13
TEMP -173.150
L.S. 10
ACTA
BOND $H
LIST 4
FMAP 2
PLAN 80
RTAB D2CG Ca01 C1_18 C2_18 C3_18 C4_18 C5_18 C6_18
REM Restraints for Fragment hexabenz, Hexamethylbenzene, Mellitene, C12H18
REM from: CCDC EXEDOC. Please cite
REM https://doi.org/10.1107/S1600576718004508
RIGU_HMBE C1 > C12
SIMU_HMBE C1 > C12
SADI_HMBE 0.02 C1 C7 C2 C8 C3 C9 C4 C10 C5 C11 C6 C12
SADI_HMBE 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI_HMBE 0.04 C1 C3 C1 C5 C3 C5 C4 C2 C4 C6 C2 C6
SADI_HMBE 0.04 C7 C2 C7 C6 C8 C3 C8 C1 C9 C2 C9 C4 C10 C3 C10 C5 C11 C4 C11 =
   C6 C12 C5 C12 C1
SAME_HMBE C1 > C12

WGHT    0.089500    9.140800
FVAR       0.19155   0.67238   0.71825   0.85560   0.87106   0.86433
RESI CCF3 11
PART 2  -31
O1    2    0.728270    0.708714    0.653133   -31.00000    0.05205    0.04838 =
         0.05016    0.01626    0.03205   -0.00008
C1    1    0.722372    0.662237    0.696286   -31.00000    0.05241    0.03729 =
         0.04350    0.00571    0.03718   -0.00065
C2    1    0.713404    0.587359    0.666003   -31.00000    0.05727    0.04049 =
         0.04685    0.00505    0.03830    0.00737
F1    3    0.770694    0.573081    0.670433   -31.00000    0.08399    0.07745 =
         0.08202    0.03829    0.06570    0.04061
F2    3    0.694249    0.539204    0.694486   -31.00000    0.07093    0.03682 =
         0.07265    0.00923    0.04643    0.00035
F3    3    0.670906    0.582528    0.601743   -31.00000    0.10115    0.07456 =
         0.05463   -0.00863    0.01969   -0.02278
C3    1    0.667402    0.682395    0.711233   -31.00000    0.08135    0.03482 =
         0.08238    0.01646    0.06707    0.01425
F4    3    0.679228    0.746530    0.740115   -31.00000    0.17365    0.04411 =
         0.11797   -0.00116    0.10496    0.02438
F5    3    0.612018    0.688586    0.655937   -31.00000    0.05790    0.07716 =
         0.10813    0.01564    0.06369    0.01943
F6    3    0.660171    0.638117    0.752505   -31.00000    0.19989    0.05191 =
         0.16319    0.05045    0.16843    0.05297
C4    1    0.786976    0.658499    0.763704   -31.00000    0.07640    0.08635 =
         0.04885    0.01651    0.00826   -0.02613
F7    3    0.798699    0.719779    0.793196   -31.00000    0.20536    0.10303 =
         0.06517   -0.02414    0.04264   -0.08774
F8    3    0.785743    0.606111    0.801451   -31.00000    0.13846    0.13037 =
         0.04196    0.03529    0.00577   -0.04856
F9    3    0.832572    0.643058    0.747984   -31.00000    0.06189    0.14255 =
         0.07278    0.03011    0.00050   -0.01084
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C3 ON O1_7A C1_7A Q3 PART 2 OCC -31
REM !RESI CCF3
RESI HMBE 18
C1    1    0.742143    0.794051    0.433832    11.00000    0.04245    0.02430 =
         0.02509    0.00401    0.02259    0.00466
C2    1    0.797556    0.751596    0.453775    11.00000    0.03052    0.03114 =
         0.02050   -0.00165    0.01510   -0.00447
C3    1    0.790744    0.680063    0.435885    11.00000    0.02392    0.03134 =
         0.01982    0.00184    0.01284    0.00576
C4    1    0.728850    0.650059    0.397130    11.00000    0.03288    0.02741 =
         0.02351   -0.00515    0.01759   -0.00363
C5    1    0.673621    0.693615    0.375710    11.00000    0.02119    0.04870 =
         0.01998   -0.00122    0.00791   -0.00290
C6    1    0.680287    0.764789    0.394786    11.00000    0.03296    0.03911 =
         0.02806    0.01221    0.01797    0.01394
C7    1    0.749740    0.871960    0.452625    11.00000    0.08807    0.02353 =
         0.04901    0.00357    0.04719    0.00466
AFIX 137
H7A   6    0.757123    0.898920    0.419669    11.00000   -1.50000
H7B   6    0.786747    0.878161    0.497698    11.00000   -1.50000
H7C   6    0.710250    0.889045    0.452626    11.00000   -1.50000
AFIX   0
C8    1    0.864498    0.783912    0.490734    11.00000    0.04009    0.05513 =
         0.03959   -0.01030    0.02183   -0.01905
AFIX 137
H8A   6    0.891959    0.764360    0.472756    11.00000   -1.50000
H8B   6    0.883559    0.772991    0.538985    11.00000   -1.50000
H8C   6    0.861336    0.835315    0.484399    11.00000   -1.50000
AFIX   0
C9    1    0.850673    0.635277    0.455617    11.00000    0.03378    0.05476 =
         0.04058    0.00206    0.02295    0.01720
AFIX 137
H9A   6    0.839015    0.585100    0.452074    11.00000   -1.50000
H9B   6    0.882866    0.646129    0.502217    11.00000   -1.50000
H9C   6    0.868904    0.645633    0.425325    11.00000   -1.50000
AFIX   0
C10   1    0.721896    0.572968    0.376099    11.00000    0.06171    0.03166 =
         0.04459   -0.01394    0.03394   -0.01115
AFIX 137
H10A  6    0.724407    0.568721    0.333966    11.00000   -1.50000
H10B  6    0.679947    0.555037    0.369192    11.00000   -1.50000
H10C  6    0.756843    0.545350    0.411556    11.00000   -1.50000
AFIX   0
C11   1    0.606802    0.665391    0.328717    11.00000    0.02610    0.09568 =
         0.03119   -0.00691    0.00883   -0.01767
AFIX 137
H11A  6    0.590605    0.687708    0.284307    11.00000   -1.50000
H11B  6    0.577414    0.676103    0.347245    11.00000   -1.50000
H11C  6    0.609068    0.614065    0.324135    11.00000   -1.50000
AFIX   0
C12   1    0.620892    0.811377    0.370290    11.00000    0.05380    0.07524 =
         0.07380    0.03001    0.03307    0.04183
AFIX 137
H12A  6    0.606848    0.825559    0.323473    11.00000   -1.50000
H12B  6    0.631399    0.853596    0.398845    11.00000   -1.50000
H12C  6    0.585962    0.785147    0.372687    11.00000   -1.50000
AFIX   0
RESI 0

REM REM DSR REPLACE HEXABENZ WITH C1 C5 C3 ON C02W C030 C02J OCC 11 RESI
REM !HMBE

RESI FBEN 17
C1    1    0.571257    0.646394    0.466133    11.00000    0.02966    0.02744 =
         0.03056    0.00169    0.01890    0.00006
C2    1    0.594600    0.582457    0.458576    11.00000    0.02675    0.02942 =
         0.03693    0.00430    0.01807    0.00230
C3    1    0.555330    0.524592    0.432296    11.00000    0.03624    0.02926 =
         0.04585    0.00063    0.01983   -0.00254
AFIX  43
H3    6    0.571879    0.480726    0.426541    11.00000   -1.20000
AFIX   0
C4    1    0.490225    0.532881    0.414426    11.00000    0.03470    0.04100 =
         0.03898   -0.00224    0.01778   -0.00960
AFIX  43
H4    6    0.461548    0.493841    0.396426    11.00000   -1.20000
AFIX   0
C5    1    0.466613    0.597286    0.422513    11.00000    0.02769    0.05646 =
         0.03135   -0.00117    0.01554   -0.00256
AFIX  43
H5    6    0.421962    0.601786    0.410056    11.00000   -1.20000
AFIX   0
C6    1    0.507317    0.655494    0.448610    11.00000    0.02904    0.03995 =
         0.03255    0.00205    0.01862    0.00443
AFIX  43
H6    6    0.491313    0.699854    0.454050    11.00000   -1.20000
AFIX   0
F1    3    0.615549    0.700627    0.491842    11.00000    0.03217    0.02570 =
         0.05211   -0.00439    0.02709   -0.00059
F2    3    0.659951    0.579493    0.478325    11.00000    0.02786    0.02658 =
         0.05894    0.00015    0.02460    0.00253
RESI 0

REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C4 ON F00C C02I C03H OCC 11
REM !RESI FBEN

RESI FBEN 16
C1    1    0.879752    0.628797    0.631612    11.00000    0.02938    0.02712 =
         0.02280    0.00142    0.01327    0.00555
C2    1    0.851698    0.566306    0.600962    11.00000    0.02397    0.03247 =
         0.01913    0.00210    0.01163    0.00222
C3    1    0.883502    0.502993    0.621578    11.00000    0.03492    0.02870 =
         0.03146    0.00367    0.02058    0.00324
AFIX  43
H3    6    0.863540    0.459806    0.600296    11.00000   -1.20000
AFIX   0
C4    1    0.945996    0.504654    0.674772    11.00000    0.03084    0.03824 =
         0.03322    0.00956    0.01961    0.00968
AFIX  43
H4    6    0.969440    0.461692    0.690471    11.00000   -1.20000
AFIX   0
C5    1    0.974785    0.567305    0.705321    11.00000    0.02644    0.04708 =
         0.02769    0.00482    0.01340    0.00748
AFIX  43
H5    6    1.017870    0.566815    0.741466    11.00000   -1.20000
AFIX   0
C6    1    0.942005    0.631527    0.684307    11.00000    0.02805    0.03769 =
         0.02866   -0.00356    0.01432   -0.00040
AFIX  43
H6    6    0.961611    0.674961    0.705268    11.00000   -1.20000
AFIX   0
F1    3    0.842548    0.688887    0.607029    11.00000    0.03301    0.02608 =
         0.03149   -0.00300    0.00857    0.00467
F2    3    0.789327    0.570438    0.548421    11.00000    0.02931    0.02765 =
         0.02491   -0.00071    0.00857    0.00225
RESI 0

REM REM DSR REPLACE 12-DIFLUOROBENZ WITH F1 C2 C4 ON F008 C2_15 C4_15 OCC
REM !11 RESI FBEN

REM Restraints for Fragment 12-difluorobenz, 1,2-Difluorobenzene, C6H4F2
REM from: Gaussian 03 B3LYP/6-31+G(d,p) Opt. Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_FBEN 0.02 C1 F1 C2 F2
SADI_FBEN 0.02 C1 C6 C5 C6 C1 C2 C4 C5 C3 C4 C2 C3
SADI_FBEN 0.04 C1 F2 C3 F2 C2 F1 C6 F1
SADI_FBEN 0.04 C4 C6 C3 C5 C2 C4 C1 C3 C2 C6 C1 C5
FLAT_FBEN C1 > F2
SIMU_FBEN C1 > F2
RIGU_FBEN C1 > F2
SAME_FBEN C1 > F2
RESI FBEN 15
RESI 0

REM REM DSR PUT 12-DIFLUOROBENZ WITH F1 C2 C4 ON F008 C02H C03B OCC 11 RESI
REM !FBEN
RESI CCF3 14
PART 2  -61
O1    2    0.642715    0.221424    0.806638   -61.00000    0.01972    0.03136 =
         0.04014   -0.01421    0.01937   -0.01423
C1    1    0.637043    0.173105    0.759794   -61.00000    0.03904    0.03393 =
         0.03334   -0.00791    0.01473    0.00185
C2    1    0.618424    0.208384    0.690281   -61.00000    0.07455    0.04904 =
         0.03563   -0.00431    0.00933    0.00285
F1    3    0.553772    0.220625    0.664834   -61.00000    0.07008    0.04149 =
         0.02688    0.00610    0.00343    0.01874
F2    3    0.639885    0.162742    0.657831   -61.00000    0.12536    0.05389 =
         0.03329   -0.01584    0.04028   -0.01315
F3    3    0.657042    0.263914    0.698870   -61.00000    0.07650    0.03662 =
         0.03223    0.00897    0.02054    0.00400
C3    1    0.700332    0.130095    0.784178   -61.00000    0.05368    0.04902 =
         0.04795   -0.00594    0.01838    0.00683
F4    3    0.724823    0.121654    0.850745   -61.00000    0.03662    0.05536 =
         0.03959    0.00437    0.01225    0.01776
F5    3    0.743135    0.168295    0.773677   -61.00000    0.05218    0.08181 =
         0.06212   -0.02949    0.03090   -0.01951
F6    3    0.690980    0.068613    0.753098   -61.00000    0.05376    0.03338 =
         0.04768    0.00323    0.03294    0.01067
C4    1    0.580497    0.121275    0.747767   -61.00000    0.04726    0.04431 =
         0.06204   -0.02626    0.02304   -0.00608
F7    3    0.601858    0.074099    0.796248   -61.00000    0.04568    0.04494 =
         0.08604   -0.00570    0.03395   -0.00432
F8    3    0.556955    0.093040    0.686352   -61.00000    0.05291    0.08769 =
         0.06985   -0.05616    0.03264   -0.03847
F9    3    0.532934    0.159711    0.746150   -61.00000    0.02290    0.04476 =
         0.04922   -0.01609    0.01279   -0.00548
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_3 C1_3 Q36 PART 2 OCC -61 RESI
REM !CCF3
RESI CCF3 13
PART 2  -51
O1    2    0.849398    0.329786    0.852797   -51.00000    0.03578    0.03760 =
         0.02804    0.00189    0.01870   -0.00641
C1    1    0.879991    0.361025    0.820956   -51.00000    0.04410    0.05228 =
         0.04874    0.01061    0.02938   -0.00827
C2    1    0.846978    0.337232    0.746517   -51.00000    0.07831    0.08145 =
         0.04753    0.01335    0.03806   -0.00157
F1    3    0.789625    0.367790    0.710793   -51.00000    0.06197    0.10779 =
         0.04550    0.02371    0.01872   -0.00623
F2    3    0.879262    0.355497    0.713787   -51.00000    0.09042    0.08194 =
         0.06422    0.02758    0.05443    0.00994
F3    3    0.833329    0.269194    0.740281   -51.00000    0.07856    0.08409 =
         0.04351   -0.00498    0.03655   -0.01608
C3    1    0.953713    0.345997    0.855730   -51.00000    0.04950    0.04652 =
         0.07076    0.01584    0.03710   -0.00569
F4    3    0.977477    0.337029    0.922176   -51.00000    0.03656    0.08298 =
         0.06653    0.01889    0.02806    0.00001
F5    3    0.966789    0.287101    0.831721   -51.00000    0.08819    0.06950 =
         0.08003    0.00068    0.02301    0.02656
F6    3    0.989769    0.396630    0.849386   -51.00000    0.05195    0.07358 =
         0.08959    0.01323    0.05250   -0.01751
C4    1    0.870814    0.441972    0.824850   -51.00000    0.05719    0.05790 =
         0.07266    0.01513    0.03509    0.00334
F7    3    0.909148    0.463770    0.886820   -51.00000    0.07216    0.05609 =
         0.07872    0.00153    0.03466   -0.00635
F8    3    0.884729    0.475253    0.781508   -51.00000    0.09746    0.06211 =
         0.08359    0.03213    0.04982    0.00592
F9    3    0.811641    0.459868    0.811571   -51.00000    0.06798    0.07798 =
         0.06350    0.02602    0.03966    0.03247
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_6 C1_6 Q38 PART 2 OCC -51 RESI
REM !CCF3

RESI CCF3 12
PART 2  -41
O1    2    0.662131    0.845995    0.624124   -41.00000    0.03091    0.04789 =
         0.03928    0.00583    0.01072    0.00110
C1    1    0.604699    0.879636    0.589024   -41.00000    0.03345    0.04105 =
         0.03388    0.00414    0.02413    0.00257
C2    1    0.595721    0.902510    0.519220   -41.00000    0.07363    0.06420 =
         0.03247    0.01560    0.03311    0.03972
F1    3    0.584900    0.849861    0.478227   -41.00000    0.08097    0.12268 =
         0.03032   -0.01263    0.02072    0.06584
F2    3    0.547740    0.948561    0.488416   -41.00000    0.13902    0.08583 =
         0.05817    0.04275    0.06248    0.09523
F3    3    0.653076    0.926266    0.526999   -41.00000    0.10475    0.08794 =
         0.10716    0.05037    0.08769    0.03455
C3    1    0.604991    0.949423    0.626524   -41.00000    0.07126    0.05595 =
         0.05037   -0.01292    0.03460   -0.01183
F4    3    0.623575    0.935195    0.690896   -41.00000    0.09168    0.04975 =
         0.04585   -0.01728    0.03459    0.00519
F5    3    0.646248    0.994536    0.619996   -41.00000    0.07958    0.05297 =
         0.09195   -0.00732    0.03803   -0.01966
F6    3    0.544538    0.974201    0.601697   -41.00000    0.08770    0.02779 =
         0.06672   -0.00936    0.06279    0.00819
C4    1    0.546033    0.834421    0.580815   -41.00000    0.03856    0.04291 =
         0.08744   -0.00703    0.03379   -0.00319
F7    3    0.545883    0.829544    0.639077   -41.00000    0.06032    0.05059 =
         0.10789   -0.01854    0.06368   -0.01492
F8    3    0.491526    0.862003    0.532312   -41.00000    0.03618    0.07750 =
         0.13623    0.00504    0.02857    0.01887
F9    3    0.548312    0.770292    0.559005   -41.00000    0.05113    0.04252 =
         0.06656   -0.01424    0.02539   -0.00569
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_8 C1_8 Q9 PART 2 OCC -41 RESI
REM !CCF3

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_7 C1_7 C3_7 PART 2 OCC -31
REM !RESI CCF3
RESI CCF3 10
PART 2  -21
O1    2    0.893382    0.329781    0.988228   -21.00000    0.02871    0.05406 =
         0.04636   -0.02887    0.00914   -0.00160
C1    1    0.895498    0.370801    1.038677   -21.00000    0.04139    0.03486 =
         0.03596   -0.02382    0.00696   -0.01270
C2    1    0.954536    0.421117    1.064567   -21.00000    0.06555    0.06469 =
         0.05385   -0.02220    0.01892   -0.02588
F1    3    0.943490    0.476438    1.025280   -21.00000    0.10649    0.06710 =
         0.06693   -0.01018    0.02807   -0.04193
F2    3    0.968768    0.446332    1.125464   -21.00000    0.06868    0.06792 =
         0.04891   -0.02583    0.00946   -0.03145
F3    3    1.006308    0.387895    1.068653   -21.00000    0.04583    0.10384 =
         0.06156   -0.03633    0.01038   -0.02946
C3    1    0.903427    0.320302    1.096005   -21.00000    0.05372    0.04718 =
         0.05275   -0.00857    0.01696   -0.00888
F4    3    0.863238    0.266495    1.074195   -21.00000    0.07378    0.04617 =
         0.09045    0.00100    0.03443   -0.01033
F5    3    0.962887    0.295024    1.129618   -21.00000    0.06744    0.06948 =
         0.06430    0.00837    0.01535    0.00958
F6    3    0.889639    0.352835    1.140443   -21.00000    0.07702    0.07763 =
         0.05120   -0.00773    0.02944   -0.00824
C4    1    0.831288    0.413087    1.014333   -21.00000    0.07184    0.03676 =
         0.05460   -0.01857    0.02921    0.00418
F7    3    0.783819    0.370606    1.009630   -21.00000    0.05224    0.07378 =
         0.07392   -0.02755    0.02649    0.00431
F8    3    0.837570    0.465261    1.056141   -21.00000    0.09965    0.04983 =
         0.06814   -0.02687    0.03463    0.00319
F9    3    0.813477    0.439329    0.953749   -21.00000    0.07048    0.06801 =
         0.05593   -0.00155    0.01702    0.01930
PART 0
RESI 0

REM REM DSR PUT OC(CF3)3 WITH O1 C1 C2 ON O1_4 C1_4 Q39 PART 2 OCC -21 RESI
REM !CCF3
RESI CCF3 9
O1    2    0.786387    0.846565    0.694924    11.00000    0.03230    0.05165 =
         0.02879   -0.00584    0.01575   -0.01571
C1    1    0.845763    0.876566    0.722941    11.00000    0.02610    0.04712 =
         0.02348   -0.00978    0.01335   -0.01189
C2    1    0.897889    0.821531    0.767112    11.00000    0.03715    0.05873 =
         0.04135   -0.02206    0.01085    0.00201
F1    3    0.896487    0.810462    0.824623    11.00000    0.07120    0.05167 =
         0.03298   -0.00058    0.00669    0.00616
F2    3    0.957189    0.842001    0.781309    11.00000    0.02935    0.09853 =
         0.08046   -0.03459    0.01420    0.00088
F3    3    0.885332    0.759814    0.734872    11.00000    0.06403    0.05867 =
         0.07104   -0.03011    0.02153    0.01050
C3    1    0.861317    0.905143    0.667444    11.00000    0.05113    0.08301 =
         0.03685   -0.02057    0.02846   -0.03953
F4    3    0.809171    0.936698    0.618929    11.00000    0.07657    0.09959 =
         0.03182    0.00738    0.01581   -0.03812
F5    3    0.876698    0.853014    0.638841    11.00000    0.07003    0.13350 =
         0.06098   -0.05582    0.05318   -0.05236
F6    3    0.910447    0.950441    0.691770    11.00000    0.07392    0.10563 =
         0.05319   -0.02924    0.04047   -0.06179
C4    1    0.847357    0.939154    0.767988    11.00000    0.04309    0.04137 =
         0.03941   -0.00298    0.02239   -0.00288
F7    3    0.817666    0.995959    0.731143    11.00000    0.07032    0.04453 =
         0.06463    0.00003    0.01753   -0.00056
F8    3    0.907072    0.958468    0.811748    11.00000    0.04996    0.05443 =
         0.03708   -0.01982    0.01655   -0.01279
F9    3    0.817170    0.921922    0.802899    11.00000    0.06820    0.06528 =
         0.05737   -0.02059    0.04782   -0.01266
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01G C034 C042 OCC 11 RESI
REM !CCF3

RESI CCF3 8
Part 1 41
O1    2    0.649626    0.833382    0.610502    41.00000    0.02205    0.03045 =
         0.03342    0.00255    0.01610    0.00243
C1    1    0.609906    0.891212    0.590856    41.00000    0.02559    0.02987 =
         0.03234   -0.00363    0.01618    0.00552
C2    1    0.548187    0.871211    0.525865    41.00000    0.04297    0.04997 =
         0.04317   -0.01058    0.00609    0.01274
F1    3    0.558978    0.868398    0.473954    41.00000    0.08171    0.11771 =
         0.03331   -0.00647    0.01551    0.02744
F2    3    0.499289    0.915071    0.511813    41.00000    0.04576    0.06531 =
         0.08932   -0.00959   -0.00087    0.02608
F3    3    0.527858    0.806548    0.529656    41.00000    0.04031    0.05194 =
         0.08611   -0.03467    0.00494   -0.00002
C3    1    0.590623    0.907412    0.646664    41.00000    0.05310    0.03073 =
         0.06385   -0.01390    0.04574   -0.00990
F4    3    0.644416    0.905788    0.707158    41.00000    0.09345    0.05626 =
         0.03769   -0.01409    0.03837   -0.01729
F5    3    0.550844    0.857938    0.648180    41.00000    0.06336    0.03668 =
         0.10231   -0.01025    0.06767   -0.00967
F6    3    0.562297    0.969131    0.638826    41.00000    0.08426    0.03327 =
         0.10168   -0.01814    0.07451   -0.00059
C4    1    0.643353    0.956943    0.580185    41.00000    0.05325    0.03449 =
         0.05758    0.01389    0.04227    0.01458
F7    3    0.684532    0.985478    0.638296    41.00000    0.04408    0.03526 =
         0.08389   -0.00472    0.03522   -0.01040
F8    3    0.600763    1.005874    0.542910    41.00000    0.08421    0.04821 =
         0.08901    0.03839    0.05196    0.03229
F9    3    0.676045    0.936837    0.548123    41.00000    0.09919    0.06402 =
         0.10877    0.03606    0.09244    0.02620
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O011 C039 C04C OCC 11 RESI
REM !CCF3

RESI CCF3 7
Part 1 31
O1    2    0.720023    0.708148    0.645622    31.00000    0.03391    0.01749 =
         0.02746    0.00326    0.02138   -0.00030
C1    1    0.707824    0.664227    0.687393    31.00000    0.04720    0.02361 =
         0.03038    0.00418    0.02718   -0.00200
C2    1    0.638650    0.677361    0.679614    31.00000    0.06546    0.03970 =
         0.08738    0.02768    0.06250    0.02491
F1    3    0.639186    0.736719    0.711875    31.00000    0.16980    0.03836 =
         0.14016    0.02437    0.13984    0.03240
F2    3    0.619031    0.625313    0.703189    31.00000    0.10329    0.04824 =
         0.14568    0.03574    0.10947    0.01887
F3    3    0.596116    0.688659    0.615305    31.00000    0.04541    0.06616 =
         0.11514    0.04198    0.04768    0.01008
C3    1    0.707731    0.587691    0.663278    31.00000    0.04309    0.02917 =
         0.03689    0.00707    0.02808    0.00338
F4    3    0.752284    0.579091    0.643295    31.00000    0.08308    0.04025 =
         0.09424    0.00796    0.07527    0.01380
F5    3    0.651737    0.574812    0.608717    31.00000    0.06779    0.04510 =
         0.04073    0.00001    0.02056   -0.02503
F6    3    0.718140    0.539160    0.709713    31.00000    0.05488    0.02808 =
         0.04934    0.01679    0.03260    0.00916
C4    1    0.759259    0.673020    0.760915    31.00000    0.10924    0.05547 =
         0.03089    0.00653    0.02340   -0.03623
F7    3    0.815996    0.646973    0.772171    31.00000    0.07829    0.10529 =
         0.05938    0.04215   -0.00539   -0.02478
F8    3    0.741687    0.640846    0.802859    31.00000    0.22772    0.06750 =
         0.04266   -0.00886    0.07983   -0.06299
F9    3    0.767634    0.740625    0.778029    31.00000    0.22502    0.06982 =
         0.03911   -0.02244    0.06937   -0.07414
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O015 C03T C04A OCC 11 RESI
REM !CCF3

RESI CCF3 6
Part 1 51
O1    2    0.864360    0.303797    0.844740    51.00000    0.03578    0.03760 =
         0.02804    0.00189    0.01870   -0.00641
C1    1    0.885063    0.348612    0.811452    51.00000    0.03625    0.03179 =
         0.03466    0.00988    0.02270    0.00405
C2    1    0.893041    0.303818    0.757990    51.00000    0.04530    0.04119 =
         0.04149    0.00984    0.02503    0.00599
F1    3    0.947373    0.266012    0.786704    51.00000    0.05911    0.04992 =
         0.06297    0.00683    0.03432    0.02115
F2    3    0.897242    0.344287    0.711379    51.00000    0.07581    0.06191 =
         0.06136    0.01998    0.05508    0.01349
F3    3    0.845842    0.259258    0.726811    51.00000    0.06863    0.06275 =
         0.03706   -0.00498    0.03411   -0.00802
C3    1    0.834107    0.407792    0.775010    51.00000    0.04848    0.05312 =
         0.04882    0.01382    0.02979    0.01929
F4    3    0.812894    0.432017    0.816447    51.00000    0.05780    0.07407 =
         0.06122    0.01165    0.03595    0.03393
F5    3    0.782798    0.382081    0.721647    51.00000    0.05122    0.09944 =
         0.04115    0.01515    0.01799    0.02713
F6    3    0.857976    0.461042    0.755295    51.00000    0.08981    0.04654 =
         0.07498    0.03206    0.05097    0.02397
C4    1    0.950146    0.382950    0.860707    51.00000    0.04126    0.03228 =
         0.06045    0.00445    0.02987   -0.00472
F7    3    0.942187    0.435919    0.894764    51.00000    0.05623    0.03831 =
         0.06775   -0.00742    0.03742   -0.01167
F8    3    0.981257    0.408416    0.827638    51.00000    0.05905    0.06191 =
         0.08396    0.00471    0.05213   -0.01357
F9    3    0.989113    0.336964    0.905851    51.00000    0.03278    0.05790 =
         0.05897    0.00805    0.01203    0.00181
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01K C03O C047 OCC 11 RESI
REM !CCF3

RESI CCF3 5
O1    2    0.874707    0.193945    0.932601    11.00000    0.02649    0.02435 =
         0.03207   -0.00135    0.00558    0.00635
C1    1    0.916508    0.139366    0.952717    11.00000    0.01992    0.02336 =
         0.02344   -0.00007    0.00976    0.00317
C2    1    0.969374    0.150570    1.027039    11.00000    0.02518    0.03544 =
         0.02567    0.00170    0.01012    0.00393
F1    3    0.943464    0.145504    1.068534    11.00000    0.03776    0.06957 =
         0.02488   -0.00564    0.01587    0.00056
F2    3    1.017305    0.103669    1.047233    11.00000    0.02578    0.04108 =
         0.03273    0.00599    0.00650    0.00791
F3    3    0.995472    0.214199    1.034871    11.00000    0.03334    0.03611 =
         0.03675   -0.00637    0.00426   -0.00462
C3    1    0.949006    0.130275    0.906844    11.00000    0.02796    0.03993 =
         0.02664    0.00117    0.01444    0.00163
F4    3    0.905656    0.134487    0.842342    11.00000    0.03872    0.05794 =
         0.02293    0.00177    0.01439   -0.00120
F5    3    0.992001    0.182664    0.919468    11.00000    0.03760    0.06286 =
         0.04165    0.00412    0.02193   -0.01461
F6    3    0.979836    0.069028    0.917170    11.00000    0.04764    0.05297 =
         0.04236    0.00157    0.02586    0.02146
C4    1    0.877590    0.071206    0.948127    11.00000    0.02425    0.03152 =
         0.03650    0.00325    0.01378    0.00114
F7    3    0.842543    0.050578    0.884747    11.00000    0.03031    0.03656 =
         0.04210   -0.01179    0.01611   -0.00635
F8    3    0.916591    0.017995    0.983342    11.00000    0.03683    0.03421 =
         0.06892    0.01892    0.01502    0.00033
F9    3    0.837103    0.081433    0.973046    11.00000    0.03142    0.06605 =
         0.03786    0.00177    0.02106   -0.00803
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O00O C02N C032 OCC 11 RESI
REM !CCF3

RESI CCF3 4
Part 1 21
O1    2    0.897203    0.340263    0.978123    21.00000    0.02844    0.02932 =
         0.03167   -0.01048    0.01542   -0.00674
C1    1    0.903196    0.378360    1.031672    21.00000    0.03035    0.03621 =
         0.03144   -0.00981    0.01606   -0.00227
C2    1    0.882019    0.455590    1.007051    21.00000    0.05597    0.03978 =
         0.03537   -0.01046    0.02099    0.01085
F1    3    0.926924    0.489949    0.999382    21.00000    0.08355    0.03780 =
         0.05469   -0.00612    0.03804   -0.00736
F2    3    0.869844    0.492681    1.050557    21.00000    0.08685    0.04230 =
         0.05222   -0.01617    0.03858    0.01389
F3    3    0.829254    0.456692    0.948473    21.00000    0.06292    0.05910 =
         0.04033   -0.00438    0.01448    0.02593
C3    1    0.859264    0.348415    1.060348    21.00000    0.04903    0.04675 =
         0.04882   -0.01864    0.03085   -0.01052
F4    3    0.863336    0.277966    1.061564    21.00000    0.07978    0.05035 =
         0.06949   -0.01393    0.05636   -0.02420
F5    3    0.797073    0.364630    1.018950    21.00000    0.04059    0.08603 =
         0.06944   -0.03376    0.03435   -0.00868
F6    3    0.874889    0.372771    1.121202    21.00000    0.07134    0.07058 =
         0.04261   -0.01536    0.03659   -0.01095
C4    1    0.974619    0.378243    1.087974    21.00000    0.03777    0.04252 =
         0.03532   -0.01207    0.01321   -0.00548
F7    3    0.988419    0.318696    1.123221    21.00000    0.06498    0.05260 =
         0.03900   -0.00064    0.00864    0.01315
F8    3    0.987898    0.431127    1.131542    21.00000    0.04719    0.05309 =
         0.03375   -0.01956    0.00860   -0.01055
F9    3    1.014412    0.382700    1.061149    21.00000    0.03303    0.08843 =
         0.05685   -0.02574    0.02053   -0.01457
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O01E C03U C04F OCC 11 RESI
REM !CCF3

RESI CCF3 3
part 1 61
O1    2    0.654708    0.226907    0.798990    61.00000    0.02219    0.02278 =
         0.02040   -0.00567    0.00955   -0.00107
C1    1    0.654533    0.175385    0.756584    61.00000    0.02681    0.01711 =
         0.01934   -0.00226    0.00555    0.00018
C2    1    0.669541    0.102097    0.791781    61.00000    0.02683    0.02079 =
         0.02434    0.00248    0.01222    0.00269
F1    3    0.619511    0.074407    0.794899    61.00000    0.04636    0.02771 =
         0.07332    0.00295    0.04013   -0.00331
F2    3    0.688718    0.054787    0.761274    61.00000    0.05389    0.01958 =
         0.03322    0.00405    0.02387    0.00861
F3    3    0.716081    0.107616    0.855024    61.00000    0.04126    0.03989 =
         0.02166    0.00972    0.01429    0.01390
C3    1    0.707009    0.192661    0.734586    61.00000    0.06374    0.02308 =
         0.03059   -0.00176    0.03297   -0.00128
F4    3    0.705617    0.260381    0.720167    61.00000    0.07988    0.02810 =
         0.05449    0.00074    0.04602   -0.00642
F5    3    0.765816    0.178239    0.784522    61.00000    0.03410    0.05487 =
         0.04773   -0.01410    0.02558   -0.00952
F6    3    0.697926    0.155531    0.680153    61.00000    0.08560    0.03802 =
         0.03272   -0.00487    0.03911    0.00049
C4    1    0.586399    0.173958    0.694476    61.00000    0.03522    0.02820 =
         0.03376   -0.00863   -0.00269    0.00944
F7    3    0.579421    0.230065    0.654366    61.00000    0.07008    0.04149 =
         0.02688    0.00610    0.00343    0.01874
F8    3    0.576595    0.115787    0.657401    61.00000    0.05285    0.03992 =
         0.04021   -0.02205   -0.01018    0.00644
F9    3    0.541114    0.177125    0.712482    61.00000    0.02600    0.05229 =
         0.05867   -0.01558    0.00290   -0.00121
Part 0
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O00R C03A C03F OCC 11 RESI
REM !CCF3

RESI CCF3 2
O1    2    0.666835    0.355274    0.866401    11.00000    0.02877    0.02322 =
         0.03210   -0.00530    0.01121    0.00461
C1    1    0.625311    0.407602    0.833047    11.00000    0.02412    0.01718 =
         0.03350   -0.00032    0.01645   -0.00142
C2    1    0.557822    0.378114    0.781881    11.00000    0.02524    0.02304 =
         0.03977    0.00077    0.01295   -0.00079
F1    3    0.557660    0.354935    0.725699    11.00000    0.03968    0.03803 =
         0.03070   -0.00067    0.01090   -0.00882
F2    3    0.511251    0.426266    0.764145    11.00000    0.02697    0.03267 =
         0.08206   -0.00487    0.00826    0.00776
F3    3    0.541999    0.323413    0.807715    11.00000    0.03515    0.03086 =
         0.04833   -0.00571    0.02493   -0.01194
C3    1    0.618312    0.454744    0.886026    11.00000    0.03899    0.02490 =
         0.05523   -0.01209    0.02892   -0.00398
F4    3    0.675628    0.467624    0.938031    11.00000    0.04823    0.03629 =
         0.04509   -0.01901    0.02526   -0.01116
F5    3    0.581872    0.422168    0.908059    11.00000    0.06054    0.05500 =
         0.07474   -0.03063    0.05524   -0.02023
F6    3    0.590752    0.516697    0.860530    11.00000    0.05607    0.02440 =
         0.09550   -0.01512    0.02998    0.00826
C4    1    0.652514    0.452141    0.793971    11.00000    0.04326    0.04060 =
         0.04234    0.00072    0.02041   -0.01857
F7    3    0.701482    0.492451    0.835658    11.00000    0.04885    0.04842 =
         0.05228   -0.00828    0.02644   -0.02825
F8    3    0.607548    0.494599    0.748693    11.00000    0.07472    0.05408 =
         0.05745    0.02770    0.00667   -0.02625
F9    3    0.674074    0.409601    0.761988    11.00000    0.07367    0.08274 =
         0.05753   -0.02601    0.05179   -0.04081
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O00U C02Z C02S OCC 11 RESI
REM !CCF3

REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
SIMU 0.02 0.01 1
RESI CCF3 1
O1    2    0.700298    0.228948    0.944118    11.00000    0.03961    0.03651 =
         0.02307    0.00147    0.01660   -0.00907
C1    1    0.672840    0.204414    0.981335    11.00000    0.04068    0.02955 =
         0.02791    0.00318    0.02246    0.00091
C2    1    0.682455    0.258335    1.037511    11.00000    0.06066    0.04582 =
         0.04430   -0.00802    0.03369   -0.00231
F1    3    0.743167    0.257936    1.086733    11.00000    0.06528    0.08673 =
         0.03494   -0.01760    0.02407   -0.01502
F2    3    0.643667    0.243060    1.064167    11.00000    0.08574    0.07313 =
         0.06098   -0.02352    0.05763   -0.01168
F3    3    0.669503    0.322930    1.012711    11.00000    0.08771    0.03756 =
         0.07841   -0.01539    0.04933   -0.00145
C3    1    0.598993    0.190754    0.936534    11.00000    0.04357    0.03923 =
         0.04228    0.00613    0.02484   -0.00257
F4    3    0.587557    0.160695    0.879066    11.00000    0.05197    0.09340 =
         0.04455   -0.02119    0.02821   -0.03099
F5    3    0.566392    0.250992    0.922154    11.00000    0.04969    0.05257 =
         0.08383    0.02308    0.03052    0.01280
F6    3    0.574040    0.148615    0.965916    11.00000    0.05248    0.04385 =
         0.06163    0.00274    0.04200   -0.00456
C4    1    0.707031    0.134112    1.014418    11.00000    0.05008    0.04002 =
         0.04849    0.01224    0.03409    0.00953
F7    3    0.688098    0.082466    0.968377    11.00000    0.08341    0.03033 =
         0.08691   -0.00189    0.06350   -0.00018
F8    3    0.693693    0.112639    1.062687    11.00000    0.07925    0.06439 =
         0.06235    0.03449    0.04982    0.01895
F9    3    0.770620    0.140507    1.040891    11.00000    0.04988    0.06277 =
         0.07011    0.02494    0.03244    0.01916
RESI 0

REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C2 ON O013 C036 C041 OCC 11 RESI
REM !CCF3
CA01  5    0.730426    0.685351    0.517924    11.00000    0.02515    0.01967 =
         0.02778   -0.00069    0.01550    0.00205
AL2   4    0.858178    0.281417    0.915319    11.00000    0.01968    0.02068 =
         0.02006   -0.00040    0.00884    0.00083
AL3   4    0.724669    0.799755    0.634370    11.00000    0.02239    0.02148 =
         0.01994   -0.00087    0.01426   -0.00125
AL1   4    0.693337    0.270896    0.873964    11.00000    0.02078    0.01773 =
         0.01866   -0.00184    0.00999   -0.00142
F1    3    0.774842    0.280777    0.892251    11.00000    0.01987    0.03102 =
         0.02474   -0.00611    0.01085    0.00250
F2    3    0.735410    0.788302    0.564763    11.00000    0.03930    0.02395 =
         0.02717   -0.00060    0.02458   -0.00013
HKLF 4




REM  P2c_a.res in P2(1)/c
REM wR2 = 0.1664, GooF = S = 1.029, Restrained GooF = 0.937 for all data
REM R1 = 0.0556 for 15633 Fo > 4sig(Fo) and 0.0769 for all 21106 data
REM 2070 parameters refined using 30760 restraints

END

WGHT      0.0888      9.2847

REM Highest difference peak  0.766,  deepest hole -0.587,  1-sigma level  0.082
Q1    1   0.7986  0.8119  0.6858  11.00000  0.05    0.77
Q2    1   0.8017  0.8714  0.7941  11.00000  0.05    0.75
Q3    1   0.6011  0.8867  0.4798  11.00000  0.05    0.75
Q4    1   0.7779  0.9630  0.7312  11.00000  0.05    0.73
Q5    1   0.5509  0.8221  0.5044  11.00000  0.05    0.70
Q6    1   0.8288  0.1268  0.9628  11.00000  0.05    0.67
Q7    1   0.6812  0.2598  0.9483  11.00000  0.05    0.67
Q8    1   0.5194  0.9254  0.4854  11.00000  0.05    0.66
Q9    1   0.8390  0.9027  0.6205  11.00000  0.05    0.64
Q10   1   0.9127  0.8213  0.6731  11.00000  0.05    0.63
Q11   1   0.6696  0.2015  0.7203  11.00000  0.05    0.62
Q12   1   0.8917  0.2125  0.9112  11.00000  0.05    0.59
Q13   1   0.5293  0.8627  0.6026  11.00000  0.05    0.57
Q14   1   1.0088  0.1388  0.9227  11.00000  0.05    0.54
Q15   1   0.9211  0.2568  0.8002  11.00000  0.05    0.49
Q16   1   0.8150  0.4305  0.7269  11.00000  0.05    0.49
Q17   1   0.6008  0.6386  0.6454  11.00000  0.05    0.49
Q18   1   0.9110  0.8000  0.7055  11.00000  0.05    0.49
Q19   1   0.5902  0.6389  0.6171  11.00000  0.05    0.48
Q20   1   0.6412  0.4397  0.7441  11.00000  0.05    0.47
Q21   1   0.7085  0.7498  0.5626  11.00000  0.05    0.47
Q22   1   0.8696  0.9412  0.8175  11.00000  0.05    0.45
Q23   1   0.6847  0.1700  0.9954  11.00000  0.05    0.44
Q24   1   0.7368  0.2104  0.7578  11.00000  0.05    0.43
Q25   1   0.9503  0.8904  0.7912  11.00000  0.05    0.43
Q26   1   0.5711  0.2001  0.8949  11.00000  0.05    0.42
Q27   1   0.8615  0.2443  0.9266  11.00000  0.05    0.42
Q28   1   0.6606  0.1393  0.7721  11.00000  0.05    0.42
Q29   1   0.5932  0.3966  0.8065  11.00000  0.05    0.42
Q30   1   0.7177  0.6877  0.4757  11.00000  0.05    0.41
Q31   1   0.9613  0.0356  0.9293  11.00000  0.05    0.41
Q32   1   0.7170  0.2955  1.0533  11.00000  0.05    0.39
Q33   1   0.6594  0.3212  0.8446  11.00000  0.05    0.39
Q34   1   0.8996  0.1080  0.9501  11.00000  0.05    0.39
Q35   1   0.9390  0.1822  1.0477  11.00000  0.05    0.39
Q36   1   0.7774  0.2542  0.9180  11.00000  0.05    0.39
Q37   1   0.9812  0.0758  1.0473  11.00000  0.05    0.39
Q38   1   0.7561  0.3294  0.7111  11.00000  0.05    0.38
Q39   1   0.6229  0.1767  0.7249  11.00000  0.05    0.38
Q40   1   0.8910  0.2365  0.9426  11.00000  0.05    0.37
Q41   1   0.6198  0.3971  0.9332  11.00000  0.05    0.37
Q42   1   0.8712  0.9822  0.6954  11.00000  0.05    0.37
Q43   1   0.6391  0.1955  0.9650  11.00000  0.05    0.37
Q44   1   0.9104  0.0174  0.9367  11.00000  0.05    0.37
Q45   1   0.8178  0.9794  0.6899  11.00000  0.05    0.37
Q46   1   0.6376  0.4337  0.8168  11.00000  0.05    0.36
Q47   1   0.6973  0.6268  0.6057  11.00000  0.05    0.36
Q48   1   0.5701  0.8876  0.5095  11.00000  0.05    0.36
Q49   1   0.8857  0.0422  0.9895  11.00000  0.05    0.36
Q50   1   0.9368  0.9128  0.7227  11.00000  0.05    0.35
Q51   1   0.6285  0.2806  0.7031  11.00000  0.05    0.35
Q52   1   0.6715  0.2288  1.0031  11.00000  0.05    0.35
Q53   1   0.8172  0.9091  0.7658  11.00000  0.05    0.35
Q54   1   0.9352  0.3781  1.0605  11.00000  0.05    0.34
Q55   1   0.8607  0.3100  0.6952  11.00000  0.05    0.34
Q56   1   0.5807  0.6161  0.4605  11.00000  0.05    0.34
Q57   1   0.5686  0.1616  0.7146  11.00000  0.05    0.34
Q58   1   0.7733  0.3999  0.7848  11.00000  0.05    0.34
Q59   1   0.7031  0.6442  0.5001  11.00000  0.05    0.34
Q60   1   0.6643  0.3140  1.0473  11.00000  0.05    0.33
Q61   1   0.8909  0.3237  0.7858  11.00000  0.05    0.33
Q62   1   0.7026  0.6297  0.6691  11.00000  0.05    0.33
Q63   1   0.9811  0.4495  1.0365  11.00000  0.05    0.33
Q64   1   0.7925  0.7102  0.4553  11.00000  0.05    0.33
Q65   1   0.9192  0.3688  0.8394  11.00000  0.05    0.33
Q66   1   0.9393  0.4112  0.7965  11.00000  0.05    0.32
Q67   1   0.5376  0.3844  0.7283  11.00000  0.05    0.32
Q68   1   0.7302  0.0906  0.9891  11.00000  0.05    0.32
Q69   1   0.8586  0.2950  0.9438  11.00000  0.05    0.32
Q70   1   0.8667  0.5306  0.6284  11.00000  0.05    0.32
Q71   1   0.6716  0.2317  0.8350  11.00000  0.05    0.32
Q72   1   0.7202  0.5351  0.4033  11.00000  0.05    0.32
Q73   1   0.4882  0.6289  0.4281  11.00000  0.05    0.31
Q74   1   0.9192  0.0955  0.8499  11.00000  0.05    0.31
Q75   1   0.5994  0.9088  0.6152  11.00000  0.05    0.31
Q76   1   0.6888  0.2450  0.8987  11.00000  0.05    0.31
Q77   1   0.6180  0.4283  0.8530  11.00000  0.05    0.31
Q78   1   0.9039  0.4317  0.8587  11.00000  0.05    0.31
Q79   1   0.9403  0.5387  0.6863  11.00000  0.05    0.31
Q80   1   0.7575  0.1803  1.0673  11.00000  0.05    0.30
;
_shelx_res_checksum              6461
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1969784'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_vrf_PLAT213_P1_a                
;
PROBLEM: Atom O1_38           has ADP max/min Ratio .....        5.1 oblate
RESPONSE: This is due to heavy disorder in the anionic part.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C66 H30 Al3 F89 O9 Sr'
_chemical_formula_moiety         'C24 Al2 F55 O6, C30 H12 Al F34 O3 Sr, C12 H18'
_chemical_formula_weight         2826.46
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5412(9)
_cell_length_b                   25.3825(17)
_cell_length_c                   27.3385(17)
_cell_angle_alpha                90.017(2)
_cell_angle_beta                 90.111(2)
_cell_angle_gamma                92.474(2)
_cell_volume                     9387.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9460
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      27.814
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7277
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            167981
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             44723
_reflns_number_gt                35455
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+3.2425P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         44723
_refine_ls_number_parameters     4542
_refine_ls_number_restraints     134045
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.42720(3) 0.28821(2) 0.28739(2) 0.02075(8) Uani 1 1 d . . . . .
F2 F 1.000000 0.500000 0.500000 0.0198(6) Uani 1 2 d S . P B .
F4 F 0.000000 0.500000 0.000000 0.0236(2) Uani 1 2 d S . P C .
F3 F -0.0009(6) 0.0041(3) 0.0049(2) 0.0237(2) Uani 0.5 1 d . . P E .
F1 F 0.5232(2) 0.24641(11) 0.22984(10) 0.0424(7) Uani 1 1 d . . . . .
F5 F 1.000000 0.000000 0.500000 0.0209(2) Uani 1 2 d S . P A .
Sr2 Sr -0.59288(3) 0.78935(2) 0.21333(2) 0.02347(8) Uani 1 1 d . . . . .
Al6 Al 0.91780(8) 0.45182(4) 0.47353(4) 0.0164(2) Uani 1 1 d D . . . .
Al2 Al 0.92369(9) 0.00159(4) 0.55244(4) 0.0209(2) Uani 1 1 d D . . . .
Al3 Al 0.07230(9) 0.04994(5) -0.02864(4) 0.0237(2) Uani 1 1 d D . . . .
Al4 Al 0.08020(9) 0.50048(5) 0.05150(4) 0.0236(2) Uani 1 1 d D . . . .
Al5 Al -0.40646(9) 0.70892(5) 0.29711(4) 0.0213(2) Uani 1 1 d D . . . .
Al1 Al 0.60112(10) 0.20832(5) 0.19870(4) 0.0240(2) Uani 1 1 d D . . . .
F6 F -0.4764(2) 0.75031(11) 0.26361(10) 0.0364(6) Uani 1 1 d . . . . .
O1_1 O 0.9857(2) -0.02514(12) 0.59970(11) 0.0308(7) Uani 1 1 d D U . . .
C1_1 C 1.0519(3) -0.05747(17) 0.61997(14) 0.0319(9) Uani 1 1 d D U . . .
C2_1 C 1.1530(3) -0.04883(18) 0.59399(16) 0.0350(10) Uani 1 1 d D U . . .
F1_1 F 1.1503(2) -0.07288(12) 0.55045(10) 0.0408(7) Uani 1 1 d D U . . .
F2_1 F 1.2276(2) -0.06718(14) 0.61964(11) 0.0488(8) Uani 1 1 d D U . . .
F3_1 F 1.1724(2) 0.00221(12) 0.58635(11) 0.0454(7) Uani 1 1 d D U . . .
C3_1 C 1.0625(4) -0.04304(19) 0.67517(15) 0.0385(10) Uani 1 1 d D U . . .
F4_1 F 0.9747(2) -0.03568(12) 0.69474(9) 0.0416(7) Uani 1 1 d D U . . .
F5_1 F 1.1173(2) 0.00191(12) 0.68107(10) 0.0468(7) Uani 1 1 d D U . . .
F6_1 F 1.1049(3) -0.08095(13) 0.70059(10) 0.0497(8) Uani 1 1 d D U . . .
C4_1 C 1.0157(4) -0.11639(18) 0.61573(17) 0.0369(10) Uani 1 1 d D U . . .
F7_1 F 0.9472(3) -0.12843(12) 0.64930(11) 0.0504(8) Uani 1 1 d D U . . .
F8_1 F 1.0890(3) -0.14862(12) 0.62128(13) 0.0560(9) Uani 1 1 d D U . . .
F9_1 F 0.9737(3) -0.12431(12) 0.57199(11) 0.0483(7) Uani 1 1 d D U . . .
O1_2 O 0.8201(2) -0.03334(12) 0.53322(11) 0.0306(7) Uani 1 1 d D U . . .
C1_2 C 0.7268(3) -0.04946(18) 0.54510(15) 0.0336(9) Uani 1 1 d D U . . .
C2_2 C 0.7012(4) -0.1017(2) 0.51733(19) 0.0468(12) Uani 1 1 d D U . . .
F1_2 F 0.6887(3) -0.09166(15) 0.47007(12) 0.0645(10) Uani 1 1 d D U . . .
F2_2 F 0.6179(3) -0.12584(15) 0.53408(15) 0.0703(11) Uani 1 1 d D U . . .
F3_2 F 0.7722(3) -0.13577(13) 0.52243(15) 0.0627(9) Uani 1 1 d D U . . .
C3_2 C 0.7171(4) -0.0593(3) 0.60098(18) 0.0559(14) Uani 1 1 d D U . . .
F4_2 F 0.7661(3) -0.02221(19) 0.62580(13) 0.0774(13) Uani 1 1 d D U . . .
F5_2 F 0.7580(3) -0.10569(19) 0.61298(14) 0.0789(12) Uani 1 1 d D U . . .
F6_2 F 0.6240(2) -0.06168(19) 0.61610(13) 0.0720(12) Uani 1 1 d D U . . .
C4_2 C 0.6534(4) -0.0072(2) 0.5302(2) 0.0534(13) Uani 1 1 d D U . . .
F7_2 F 0.6597(3) 0.03231(17) 0.56205(19) 0.0857(14) Uani 1 1 d D U . . .
F8_2 F 0.5600(2) -0.0267(2) 0.53076(16) 0.0806(13) Uani 1 1 d D U . . .
F9_2 F 0.6717(3) 0.01010(15) 0.48558(15) 0.0678(11) Uani 1 1 d D U . . .
O1_3 O 0.8948(3) 0.06561(12) 0.56207(15) 0.0321(9) Uani 0.930(4) 1 d D U P A 1
C1_3 C 0.9180(4) 0.11317(17) 0.58324(17) 0.0356(11) Uani 0.930(4) 1 d D U P A 1
C2_3 C 0.9694(4) 0.10653(18) 0.63425(17) 0.0369(11) Uani 0.930(4) 1 d D U P A 1
F1_3 F 1.0625(3) 0.09303(14) 0.62806(14) 0.0495(9) Uani 0.930(4) 1 d D U P A 1
F2_3 F 0.9699(3) 0.15043(12) 0.66054(12) 0.0493(9) Uani 0.930(4) 1 d D U P A 1
F3_3 F 0.9231(3) 0.06854(13) 0.65968(13) 0.0422(9) Uani 0.930(4) 1 d D U P A 1
C3_3 C 0.8198(4) 0.1419(2) 0.58992(19) 0.0438(12) Uani 0.930(4) 1 d D U P A 1
F4_3 F 0.7631(3) 0.13763(16) 0.54994(14) 0.0603(11) Uani 0.930(4) 1 d D U P A 1
F5_3 F 0.7670(3) 0.1198(2) 0.62555(15) 0.0576(11) Uani 0.930(4) 1 d D U P A 1
F6_3 F 0.8352(3) 0.19284(13) 0.59992(16) 0.0630(11) Uani 0.930(4) 1 d D U P A 1
C4_3 C 0.9865(5) 0.14694(19) 0.54904(19) 0.0467(13) Uani 0.930(4) 1 d D U P A 1
F7_3 F 0.9368(4) 0.16440(15) 0.51083(13) 0.0597(12) Uani 0.930(4) 1 d D U P A 1
F8_3 F 1.0302(3) 0.18744(14) 0.57233(15) 0.0630(11) Uani 0.930(4) 1 d D U P A 1
F9_3 F 1.0573(3) 0.11683(15) 0.53207(14) 0.0572(10) Uani 0.930(4) 1 d D U P A 1
O1_4 O 0.9161(2) 0.47205(11) 0.41401(10) 0.0244(6) Uani 1 1 d D U . . .
C1_4 C 0.8862(3) 0.45899(16) 0.36811(14) 0.0297(8) Uani 1 1 d D U . . .
C2_4 C 0.7771(3) 0.43733(16) 0.36792(14) 0.0300(9) Uani 1 1 d D U . . .
F1_4 F 0.7155(2) 0.47613(11) 0.37447(10) 0.0412(6) Uani 1 1 d D U . . .
F2_4 F 0.7504(2) 0.41261(12) 0.32639(10) 0.0459(7) Uani 1 1 d D U . . .
F3_4 F 0.7621(2) 0.40343(11) 0.40432(10) 0.0412(7) Uani 1 1 d D U . . .
C3_4 C 0.9518(4) 0.4168(2) 0.34637(18) 0.0513(13) Uani 1 1 d D U . . .
F4_4 F 1.0457(2) 0.42559(18) 0.35874(13) 0.0712(11) Uani 1 1 d D U . . .
F5_4 F 0.9266(3) 0.36890(14) 0.36449(13) 0.0660(10) Uani 1 1 d D U . . .
F6_4 F 0.9443(3) 0.41353(19) 0.29801(12) 0.0736(12) Uani 1 1 d D U . . .
C4_4 C 0.8946(4) 0.5099(2) 0.33642(16) 0.0465(12) Uani 1 1 d D U . . .
F7_4 F 0.9894(3) 0.52082(19) 0.32635(13) 0.0804(14) Uani 1 1 d D U . . .
F8_4 F 0.8452(2) 0.50392(14) 0.29399(10) 0.0581(9) Uani 1 1 d D U . . .
F9_4 F 0.8585(3) 0.55032(12) 0.35931(12) 0.0568(9) Uani 1 1 d D U . . .
O1_5 O 0.8116(11) 0.4536(7) 0.5064(8) 0.024(3) Uani 0.548(6) 1 d D U P B 1
C1_5 C 0.7392(7) 0.4784(3) 0.5308(3) 0.024(2) Uani 0.548(6) 1 d D U P B 1
C2_5 C 0.7435(5) 0.5380(3) 0.5181(3) 0.0322(16) Uani 0.548(6) 1 d D U P B 1
F1_5 F 0.8184(6) 0.5623(3) 0.5405(3) 0.0437(18) Uani 0.548(6) 1 d D U P B 1
F2_5 F 0.6609(10) 0.5615(5) 0.5309(4) 0.046(3) Uani 0.548(6) 1 d D U P B 1
F3_5 F 0.7528(12) 0.5462(7) 0.4703(4) 0.044(2) Uani 0.548(6) 1 d D U P B 1
C3_5 C 0.6370(5) 0.4536(3) 0.5153(3) 0.0319(16) Uani 0.548(6) 1 d D U P B 1
F4_5 F 0.6389(15) 0.4008(4) 0.5146(5) 0.040(2) Uani 0.548(6) 1 d D U P B 1
F5_5 F 0.6098(5) 0.4699(3) 0.4713(2) 0.0484(16) Uani 0.548(6) 1 d D U P B 1
F6_5 F 0.5657(11) 0.4654(9) 0.5457(6) 0.047(3) Uani 0.548(6) 1 d D U P B 1
C4_5 C 0.7555(6) 0.4704(3) 0.5862(3) 0.0362(18) Uani 0.548(6) 1 d D U P B 1
F7_5 F 0.7231(6) 0.4227(3) 0.6010(2) 0.0444(17) Uani 0.548(6) 1 d D U P B 1
F8_5 F 0.7099(8) 0.5057(3) 0.6131(3) 0.0442(19) Uani 0.548(6) 1 d D U P B 1
F9_5 F 0.8522(9) 0.4721(7) 0.5946(7) 0.049(3) Uani 0.548(6) 1 d D U P B 1
O1_6 O 0.9704(2) 0.39244(10) 0.47829(10) 0.0239(6) Uani 1 1 d D U . . .
C1_6 C 0.9759(3) 0.34589(14) 0.50244(14) 0.0243(8) Uani 1 1 d D U . . .
C2_6 C 1.0379(3) 0.35362(17) 0.55002(17) 0.0356(10) Uani 1 1 d D U . . .
F1_6 F 1.1335(2) 0.35818(13) 0.54002(13) 0.0535(8) Uani 1 1 d D U . . .
F2_6 F 1.0236(2) 0.31435(11) 0.58120(11) 0.0480(7) Uani 1 1 d D U . . .
F3_6 F 1.0115(2) 0.39786(11) 0.57240(10) 0.0463(7) Uani 1 1 d D U . . .
C3_6 C 0.8712(3) 0.32300(14) 0.51550(14) 0.0271(8) Uani 1 1 d D U . . .
F4_6 F 0.80806(19) 0.33029(10) 0.47921(10) 0.0351(6) Uani 1 1 d D U . . .
F5_6 F 0.8360(2) 0.34695(10) 0.55454(9) 0.0342(6) Uani 1 1 d D U . . .
F6_6 F 0.8715(2) 0.27147(9) 0.52481(11) 0.0396(6) Uani 1 1 d D U . . .
C4_6 C 1.0275(4) 0.30667(17) 0.46843(17) 0.0386(10) Uani 1 1 d D U . . .
F7_6 F 0.9644(3) 0.28748(12) 0.43432(11) 0.0514(8) Uani 1 1 d D U . . .
F8_6 F 1.0616(2) 0.26565(10) 0.49257(14) 0.0551(9) Uani 1 1 d D U . . .
F9_6 F 1.1027(2) 0.33056(10) 0.44525(12) 0.0482(8) Uani 1 1 d D U . . .
O1_9 O 0.1190(10) 0.4383(3) 0.0621(5) 0.031(2) Uani 0.628(6) 1 d D U P C 1
C1_9 C 0.1008(6) 0.3904(4) 0.0829(3) 0.0303(19) Uani 0.628(6) 1 d D U P C 1
C2_9 C 0.1241(7) 0.3919(4) 0.1387(3) 0.044(2) Uani 0.628(6) 1 d D U P C 1
F1_9 F 0.2213(4) 0.3976(3) 0.1461(2) 0.0609(16) Uani 0.628(6) 1 d D U P C 1
F2_9 F 0.0879(7) 0.3487(4) 0.1623(4) 0.054(2) Uani 0.628(6) 1 d D U P C 1
F3_9 F 0.0866(5) 0.4334(2) 0.15974(17) 0.0535(16) Uani 0.628(6) 1 d D U P C 1
C3_9 C -0.0062(6) 0.3700(4) 0.0747(3) 0.042(2) Uani 0.628(6) 1 d D U P C 1
F4_9 F -0.0382(4) 0.3827(2) 0.0306(2) 0.0588(18) Uani 0.628(6) 1 d D U P C 1
F5_9 F -0.0662(4) 0.3934(2) 0.1063(2) 0.0581(16) Uani 0.628(6) 1 d D U P C 1
F6_9 F -0.0181(11) 0.3179(4) 0.0793(4) 0.051(2) Uani 0.628(6) 1 d D U P C 1
C4_9 C 0.1724(7) 0.3525(4) 0.0576(3) 0.044(2) Uani 0.628(6) 1 d D U P C 1
F7_9 F 0.1395(6) 0.3401(2) 0.0129(2) 0.0653(18) Uani 0.628(6) 1 d D U P C 1
F8_9 F 0.1843(12) 0.3087(4) 0.0835(5) 0.060(3) Uani 0.628(6) 1 d D U P C 1
F9_9 F 0.2622(4) 0.3755(2) 0.0529(3) 0.0583(16) Uani 0.628(6) 1 d D U P C 1
O1_10 O 0.0205(3) 0.52583(16) 0.09925(12) 0.0450(9) Uani 1 1 d D U . . .
C1_10 C -0.0505(3) 0.55497(18) 0.12027(15) 0.0354(10) Uani 1 1 d D U . . .
C2_10 C -0.0221(4) 0.6142(2) 0.11596(19) 0.0514(13) Uani 1 1 d D U . . .
F1_10 F 0.0474(3) 0.62931(16) 0.14885(14) 0.0737(12) Uani 1 1 d D U . . .
F2_10 F -0.0986(3) 0.64458(14) 0.12346(14) 0.0681(10) Uani 1 1 d D U . . .
F3_10 F 0.0142(3) 0.62543(15) 0.07206(12) 0.0668(11) Uani 1 1 d D U . . .
C3_10 C -0.1514(4) 0.54342(19) 0.09416(18) 0.0402(10) Uani 1 1 d D U . . .
F4_10 F -0.1647(2) 0.49213(12) 0.08646(12) 0.0496(8) Uani 1 1 d D U . . .
F5_10 F -0.1532(2) 0.56677(13) 0.05094(12) 0.0507(8) Uani 1 1 d D U . . .
F6_10 F -0.2270(2) 0.55905(14) 0.11984(13) 0.0546(8) Uani 1 1 d D U . . .
C4_10 C -0.0564(4) 0.5385(2) 0.17455(17) 0.0443(11) Uani 1 1 d D U . . .
F7_10 F -0.1034(3) 0.49212(13) 0.17980(12) 0.0543(8) Uani 1 1 d D U . . .
F8_10 F -0.1037(3) 0.57321(14) 0.20084(11) 0.0666(11) Uani 1 1 d D U . . .
F9_10 F 0.0342(3) 0.53513(15) 0.19367(11) 0.0571(9) Uani 1 1 d D U . . .
O1_11 O 0.1791(2) 0.53785(12) 0.03042(11) 0.0301(7) Uani 1 1 d D U . . .
C1_11 C 0.2717(3) 0.55740(17) 0.04129(15) 0.0308(9) Uani 1 1 d D U . . .
C2_11 C 0.3496(4) 0.5188(2) 0.0237(2) 0.0492(12) Uani 1 1 d D U . . .
F1_11 F 0.3543(3) 0.47764(14) 0.05405(16) 0.0671(10) Uani 1 1 d D U . . .
F2_11 F 0.4401(2) 0.54217(18) 0.02137(15) 0.0734(11) Uani 1 1 d D U . . .
F3_11 F 0.3280(2) 0.50064(16) -0.02105(13) 0.0613(9) Uani 1 1 d D U . . .
C3_11 C 0.2867(4) 0.6110(2) 0.0134(2) 0.0506(13) Uani 1 1 d D U . . .
F4_11 F 0.2099(3) 0.64076(12) 0.02009(13) 0.0559(8) Uani 1 1 d D U . . .
F5_11 F 0.2968(3) 0.60064(17) -0.03438(12) 0.0679(11) Uani 1 1 d D U . . .
F6_11 F 0.3664(3) 0.63776(15) 0.03052(15) 0.0732(12) Uani 1 1 d D U . . .
C4_11 C 0.2869(4) 0.5662(2) 0.09703(17) 0.0448(11) Uani 1 1 d D U . . .
F7_11 F 0.2429(3) 0.61045(15) 0.11095(13) 0.0658(10) Uani 1 1 d D U . . .
F8_11 F 0.3821(2) 0.56966(15) 0.10979(12) 0.0582(9) Uani 1 1 d D U . . .
F9_11 F 0.2459(3) 0.52633(14) 0.12179(11) 0.0556(9) Uani 1 1 d D U . . .
C1_13 C -0.7587(3) 0.70897(15) 0.28921(16) 0.0289(8) Uani 1 1 d D U . . .
C2_13 C -0.7554(3) 0.67957(16) 0.24707(14) 0.0269(8) Uani 1 1 d D U . . .
C3_13 C -0.8064(3) 0.63233(19) 0.24220(16) 0.0354(10) Uani 1 1 d D U . . .
H3_13 H -0.804065 0.612473 0.212793 0.043 Uiso 1 1 calc R U . . .
C4_13 C -0.8610(4) 0.6147(2) 0.28150(16) 0.0411(11) Uani 1 1 d D U . . .
H4_13 H -0.897763 0.582073 0.279413 0.049 Uiso 1 1 calc R U . . .
C5_13 C -0.8632(4) 0.64379(19) 0.32400(16) 0.0415(11) Uani 1 1 d D U . . .
H5_13 H -0.901434 0.630719 0.350817 0.050 Uiso 1 1 calc R U . . .
C6_13 C -0.8106(4) 0.69193(18) 0.32851(16) 0.0357(10) Uani 1 1 d D U . . .
H6_13 H -0.811398 0.711814 0.357939 0.043 Uiso 1 1 calc R U . . .
F1_13 F -0.7041(2) 0.75609(10) 0.28929(11) 0.0383(6) Uani 1 1 d D U . . .
F2_13 F -0.69806(19) 0.70013(10) 0.20976(10) 0.0322(5) Uani 1 1 d D U . . .
C1_14 C -0.4463(3) 0.88857(17) 0.27672(16) 0.0333(10) Uani 1 1 d D U . . .
C2_14 C -0.5207(3) 0.87988(16) 0.30925(16) 0.0324(9) Uani 1 1 d D U . . .
C3_14 C -0.5203(4) 0.9031(2) 0.35416(19) 0.0451(12) Uani 1 1 d D U . . .
H3_14 H -0.573844 0.897464 0.376217 0.054 Uiso 1 1 calc R U . . .
C4_14 C -0.4388(4) 0.9353(2) 0.3665(2) 0.0511(13) Uani 1 1 d D U . . .
H4_14 H -0.435782 0.952240 0.397431 0.061 Uiso 1 1 calc R U . . .
C5_14 C -0.3629(4) 0.9426(2) 0.3342(2) 0.0538(14) Uani 1 1 d D U . . .
H5_14 H -0.307009 0.964271 0.343587 0.065 Uiso 1 1 calc R U . . .
C6_14 C -0.3644(3) 0.91977(18) 0.2885(2) 0.0429(11) Uani 1 1 d D U . . .
H6_14 H -0.311284 0.925340 0.266140 0.052 Uiso 1 1 calc R U . . .
F1_14 F -0.4556(2) 0.86405(10) 0.23164(10) 0.0356(6) Uani 1 1 d D U . . .
F2_14 F -0.5989(2) 0.84721(11) 0.29449(11) 0.0394(6) Uani 1 1 d D U . . .
C1_15 C 0.4778(3) 0.38491(18) 0.19383(16) 0.0325(9) Uani 1 1 d D U . . .
C2_15 C 0.5604(3) 0.39171(15) 0.22271(14) 0.0266(8) Uani 1 1 d D U . . .
C3_15 C 0.6379(3) 0.42440(16) 0.20965(18) 0.0355(9) Uani 1 1 d D U . . .
H3_15 H 0.694627 0.429245 0.229940 0.043 Uiso 1 1 calc R U . . .
C4_15 C 0.6303(4) 0.45047(19) 0.16508(19) 0.0413(11) Uani 1 1 d D U . . .
H4_15 H 0.683666 0.473103 0.154378 0.050 Uiso 1 1 calc R U . . .
C5_15 C 0.5474(4) 0.4442(2) 0.1362(2) 0.0470(12) Uani 1 1 d D U . . .
H5_15 H 0.543365 0.463337 0.106401 0.056 Uiso 1 1 calc R U . . .
C6_15 C 0.4696(4) 0.4103(2) 0.15015(19) 0.0458(12) Uani 1 1 d D U . . .
H6_15 H 0.412723 0.404934 0.130056 0.055 Uiso 1 1 calc R U . . .
F1_15 F 0.40455(19) 0.35044(10) 0.21015(10) 0.0363(6) Uani 1 1 d D U . . .
F2_15 F 0.56200(19) 0.36388(10) 0.26574(9) 0.0319(5) Uani 1 1 d D U . . .
C1_16 C 0.2540(3) 0.18178(16) 0.25678(15) 0.0279(9) Uani 1 1 d D U . . .
C2_16 C 0.2355(3) 0.21658(15) 0.21965(14) 0.0258(8) Uani 1 1 d D U . . .
C3_16 C 0.1668(3) 0.20521(17) 0.18415(16) 0.0331(9) Uani 1 1 d D U . . .
H3_16 H 0.154705 0.229532 0.158651 0.040 Uiso 1 1 calc R U . . .
C4_16 C 0.1154(4) 0.15694(19) 0.18668(17) 0.0379(10) Uani 1 1 d D U . . .
H4_16 H 0.067604 0.147640 0.162360 0.046 Uiso 1 1 calc R U . . .
C5_16 C 0.1331(4) 0.12211(19) 0.22427(16) 0.0370(10) Uani 1 1 d D U . . .
H5_16 H 0.096150 0.089484 0.225758 0.044 Uiso 1 1 calc R U . . .
C6_16 C 0.2038(3) 0.13393(18) 0.25982(17) 0.0333(10) Uani 1 1 d D U . . .
H6_16 H 0.216802 0.109753 0.285309 0.040 Uiso 1 1 calc R U . . .
F1_16 F 0.3237(2) 0.19694(10) 0.29089(10) 0.0366(6) Uani 1 1 d D U . . .
F2_16 F 0.28919(19) 0.26362(10) 0.22049(9) 0.0328(6) Uani 1 1 d D U . . .
C1_17 C 0.6290(3) 0.25205(15) 0.36691(15) 0.0288(8) Uani 1 1 d D U . . .
C2_17 C 0.5654(3) 0.20951(17) 0.37121(16) 0.0327(9) Uani 1 1 d D U . . .
C3_17 C 0.5829(4) 0.16954(19) 0.40351(18) 0.0397(11) Uani 1 1 d D U . . .
H3_17 H 0.537484 0.140162 0.406817 0.048 Uiso 1 1 calc R U . . .
C4_17 C 0.6682(4) 0.17338(19) 0.43096(19) 0.0403(11) Uani 1 1 d D U . . .
H4_17 H 0.682005 0.146367 0.453712 0.048 Uiso 1 1 calc R U . . .
C5_17 C 0.7342(4) 0.21626(18) 0.42574(18) 0.0415(11) Uani 1 1 d D U . . .
H5_17 H 0.793561 0.217753 0.444391 0.050 Uiso 1 1 calc R U . . .
C6_17 C 0.7153(4) 0.25692(18) 0.39386(17) 0.0372(10) Uani 1 1 d D U . . .
H6_17 H 0.759619 0.286779 0.390642 0.045 Uiso 1 1 calc R U . . .
F1_17 F 0.60366(19) 0.29114(10) 0.33399(9) 0.0333(6) Uani 1 1 d D U . . .
F2_17 F 0.4802(2) 0.20943(11) 0.34318(11) 0.0416(7) Uani 1 1 d D U . . .
O1_18 O -0.4479(3) 0.71055(17) 0.35538(11) 0.0460(9) Uani 1 1 d D U . . .
C1_18 C -0.4324(3) 0.72367(18) 0.40267(16) 0.0382(10) Uani 1 1 d D U . . .
C2_18 C -0.3863(4) 0.6760(2) 0.42951(18) 0.0467(12) Uani 1 1 d D U . . .
F1_18 F -0.4553(3) 0.63867(14) 0.44037(14) 0.0634(9) Uani 1 1 d D U . . .
F2_18 F -0.3438(3) 0.69041(14) 0.47201(11) 0.0560(8) Uani 1 1 d D U . . .
F3_18 F -0.3186(3) 0.65511(14) 0.40221(13) 0.0578(8) Uani 1 1 d D U . . .
C3_18 C -0.3582(5) 0.7713(2) 0.4074(2) 0.0577(14) Uani 1 1 d D U . . .
F4_18 F -0.3768(3) 0.80604(14) 0.37187(16) 0.0780(12) Uani 1 1 d D U . . .
F5_18 F -0.2653(3) 0.75791(15) 0.40252(13) 0.0626(9) Uani 1 1 d D U . . .
F6_18 F -0.3656(4) 0.79526(16) 0.44993(16) 0.0951(16) Uani 1 1 d D U . . .
C4_18 C -0.5321(4) 0.7354(2) 0.42548(19) 0.0569(14) Uani 1 1 d D U . . .
F7_18 F -0.5609(4) 0.78277(17) 0.41013(16) 0.0825(13) Uani 1 1 d D U . . .
F8_18 F -0.5284(3) 0.73663(17) 0.47401(12) 0.0717(11) Uani 1 1 d D U . . .
F9_18 F -0.6018(3) 0.69986(17) 0.41154(14) 0.0656(10) Uani 1 1 d D U . . .
O1_19 O -0.2846(3) 0.7267(2) 0.2948(3) 0.0400(15) Uani 0.837(4) 1 d D U P D 1
C1_19 C -0.2035(4) 0.7389(2) 0.26879(19) 0.0319(12) Uani 0.837(4) 1 d D U P D 1
C2_19 C -0.2135(4) 0.7128(2) 0.2175(2) 0.0435(13) Uani 0.837(4) 1 d D U P D 1
F1_19 F -0.2017(3) 0.66143(15) 0.22047(19) 0.0637(12) Uani 0.837(4) 1 d D U P D
1
F2_19 F -0.1500(3) 0.73414(18) 0.18488(15) 0.0566(11) Uani 0.837(4) 1 d D U P D
1
F3_19 F -0.3057(3) 0.71964(17) 0.19967(13) 0.0501(10) Uani 0.837(4) 1 d D U P D
1
C3_19 C -0.1857(4) 0.7992(2) 0.2619(2) 0.0431(13) Uani 0.837(4) 1 d D U P D 1
F4_19 F -0.1990(3) 0.82384(16) 0.30419(15) 0.0541(10) Uani 0.837(4) 1 d D U P D
1
F5_19 F -0.2515(3) 0.81733(17) 0.22972(19) 0.0571(12) Uani 0.837(4) 1 d D U P D
1
F6_19 F -0.0949(3) 0.81231(15) 0.24660(17) 0.0531(11) Uani 0.837(4) 1 d D U P D
1
C4_19 C -0.1128(4) 0.7163(2) 0.2946(2) 0.0495(15) Uani 0.837(4) 1 d D U P D 1
F7_19 F -0.0858(3) 0.74699(18) 0.33282(18) 0.0680(14) Uani 0.837(4) 1 d D U P D
1
F8_19 F -0.0360(3) 0.7131(2) 0.2664(2) 0.0742(16) Uani 0.837(4) 1 d D U P D 1
F9_19 F -0.1365(5) 0.6682(2) 0.3128(2) 0.0674(16) Uani 0.837(4) 1 d D U P D 1
O1_20 O -0.4317(4) 0.65040(14) 0.26770(17) 0.0505(12) Uani 0.860(4) 1 d D U P D
1
C1_20 C -0.4617(4) 0.59901(18) 0.26960(18) 0.0287(11) Uani 0.860(4) 1 d D U P D
1
C2_20 C -0.5077(4) 0.5843(2) 0.21919(18) 0.0418(13) Uani 0.860(4) 1 d D U P D 1
F1_20 F -0.5941(5) 0.6062(3) 0.21304(19) 0.0659(13) Uani 0.860(4) 1 d D U P D 1
F2_20 F -0.5227(3) 0.53238(13) 0.21321(15) 0.0503(9) Uani 0.860(4) 1 d D U P D
1
F3_20 F -0.4513(4) 0.60087(16) 0.18298(13) 0.0589(11) Uani 0.860(4) 1 d D U P D
1
C3_20 C -0.3730(4) 0.5642(2) 0.27995(18) 0.0354(11) Uani 0.860(4) 1 d D U P D 1
F4_20 F -0.3173(3) 0.5846(2) 0.31543(16) 0.0589(13) Uani 0.860(4) 1 d D U P D 1
F5_20 F -0.3160(3) 0.55981(15) 0.24117(13) 0.0457(9) Uani 0.860(4) 1 d D U P D
1
F6_20 F -0.4046(3) 0.51462(18) 0.2929(2) 0.0500(12) Uani 0.860(4) 1 d D U P D 1
C4_20 C -0.5406(4) 0.58971(18) 0.30995(18) 0.0316(11) Uani 0.860(4) 1 d D U P D
1
F7_20 F -0.5003(3) 0.58511(14) 0.35363(11) 0.0411(8) Uani 0.860(4) 1 d D U P D
1
F8_20 F -0.5982(3) 0.54710(14) 0.30167(15) 0.0492(10) Uani 0.860(4) 1 d D U P D
1
F9_20 F -0.5988(2) 0.63096(13) 0.31180(12) 0.0386(8) Uani 0.860(4) 1 d D U P D
1
O1_21 O 0.0867(5) 0.0344(3) -0.0885(2) 0.0348(14) Uani 0.678(5) 1 d D U P E 1
C1_21 C 0.0514(5) 0.0287(3) -0.1349(3) 0.0328(16) Uani 0.678(5) 1 d D U P E 1
C2_21 C -0.0617(5) 0.0189(3) -0.1394(3) 0.0508(18) Uani 0.678(5) 1 d D U P E 1
F1_21 F -0.0905(5) -0.0294(2) -0.1265(3) 0.089(2) Uani 0.678(5) 1 d D U P E 1
F2_21 F -0.0978(4) 0.0273(3) -0.1811(2) 0.0676(17) Uani 0.678(5) 1 d D U P E 1
F3_21 F -0.1027(4) 0.0501(3) -0.1069(2) 0.0707(18) Uani 0.678(5) 1 d D U P E 1
C3_21 C 0.0850(6) 0.0784(3) -0.1640(3) 0.056(2) Uani 0.678(5) 1 d D U P E 1
F4_21 F 0.1742(7) 0.0949(4) -0.1502(4) 0.083(2) Uani 0.678(5) 1 d D U P E 1
F5_21 F 0.0256(6) 0.1181(3) -0.1544(4) 0.089(2) Uani 0.678(5) 1 d D U P E 1
F6_21 F 0.0788(7) 0.0719(4) -0.2115(2) 0.080(2) Uani 0.678(5) 1 d D U P E 1
C4_21 C 0.1008(6) -0.0205(3) -0.1562(3) 0.048(2) Uani 0.678(5) 1 d D U P E 1
F7_21 F 0.1954(4) -0.0073(3) -0.1636(3) 0.089(2) Uani 0.678(5) 1 d D U P E 1
F8_21 F 0.0609(12) -0.0360(7) -0.1981(4) 0.070(2) Uani 0.678(5) 1 d D U P E 1
F9_21 F 0.0949(7) -0.0599(3) -0.1261(4) 0.077(2) Uani 0.678(5) 1 d D U P E 1
O1_22 O 0.1861(6) 0.0485(6) -0.0048(5) 0.076(4) Uani 0.653(6) 1 d D U P E 1
C1_22 C 0.2771(7) 0.0308(3) 0.0016(3) 0.041(2) Uani 0.653(6) 1 d D U P E 1
C2_22 C 0.3227(9) 0.0498(4) 0.0508(4) 0.072(3) Uani 0.653(6) 1 d D U P E 1
F1_22 F 0.3345(8) 0.1023(2) 0.0517(4) 0.118(4) Uani 0.653(6) 1 d D U P E 1
F2_22 F 0.4103(8) 0.0290(7) 0.0600(7) 0.090(3) Uani 0.653(6) 1 d D U P E 1
F3_22 F 0.2680(8) 0.0369(4) 0.0886(3) 0.109(3) Uani 0.653(6) 1 d D U P E 1
C3_22 C 0.2810(7) -0.0294(3) -0.0007(3) 0.051(2) Uani 0.653(6) 1 d D U P E 1
F4_22 F 0.2219(6) -0.0479(2) -0.0360(2) 0.0663(18) Uani 0.653(6) 1 d D U P E 1
F5_22 F 0.2530(6) -0.0505(2) 0.0411(2) 0.092(3) Uani 0.653(6) 1 d D U P E 1
F6_22 F 0.3708(9) -0.0447(7) -0.0103(6) 0.087(3) Uani 0.653(6) 1 d D U P E 1
C4_22 C 0.3385(8) 0.0551(4) -0.0408(4) 0.073(3) Uani 0.653(6) 1 d D U P E 1
F7_22 F 0.3194(6) 0.0289(4) -0.0818(3) 0.100(3) Uani 0.653(6) 1 d D U P E 1
F8_22 F 0.4328(8) 0.0613(7) -0.0276(7) 0.128(4) Uani 0.653(6) 1 d D U P E 1
F9_22 F 0.3162(9) 0.1058(3) -0.0484(4) 0.103(3) Uani 0.653(6) 1 d D U P E 1
O1_23 O 0.0089(4) 0.10501(16) -0.0153(2) 0.0379(12) Uani 0.887(4) 1 d D U P E 1
C1_23 C 0.0098(4) 0.15612(19) -0.00217(18) 0.0296(10) Uani 0.887(4) 1 d D U P E
1
C2_23 C 0.0817(5) 0.1664(2) 0.0417(2) 0.0506(14) Uani 0.887(4) 1 d D U P E 1
F1_23 F 0.1752(3) 0.17269(16) 0.0264(2) 0.0660(12) Uani 0.887(4) 1 d D U P E 1
F2_23 F 0.0623(4) 0.20891(15) 0.06700(16) 0.0750(15) Uani 0.887(4) 1 d D U P E
1
F3_23 F 0.0790(4) 0.12536(17) 0.07181(14) 0.0696(13) Uani 0.887(4) 1 d D U P E
1
C3_23 C -0.0964(4) 0.1689(2) 0.0140(2) 0.0434(12) Uani 0.887(4) 1 d D U P E 1
F4_23 F -0.1615(3) 0.15030(15) -0.01849(18) 0.0575(10) Uani 0.887(4) 1 d D U P
E 1
F5_23 F -0.1178(3) 0.14780(16) 0.05624(16) 0.0609(12) Uani 0.887(4) 1 d D U P E
1
F6_23 F -0.1060(3) 0.22100(13) 0.01732(18) 0.0618(12) Uani 0.887(4) 1 d D U P E
1
C4_23 C 0.0431(4) 0.1913(2) -0.0454(2) 0.0460(13) Uani 0.887(4) 1 d D U P E 1
F7_23 F -0.0289(4) 0.1926(2) -0.07881(15) 0.0697(12) Uani 0.887(4) 1 d D U P E
1
F8_23 F 0.0662(4) 0.24091(14) -0.03080(18) 0.0698(13) Uani 0.887(4) 1 d D U P E
1
F9_23 F 0.1208(3) 0.17146(18) -0.06718(15) 0.0590(11) Uani 0.887(4) 1 d D U P E
1
O1_24 O 0.5585(5) 0.1468(2) 0.2176(4) 0.0386(18) Uani 0.656(4) 1 d D U P F 1
C1_24 C 0.5740(5) 0.0956(3) 0.2300(2) 0.0301(14) Uani 0.656(4) 1 d D U P F 1
C2_24 C 0.5770(6) 0.0612(3) 0.1830(3) 0.0486(18) Uani 0.656(4) 1 d D U P F 1
F1_24 F 0.4857(5) 0.0546(2) 0.1645(2) 0.0696(18) Uani 0.656(4) 1 d D U P F 1
F2_24 F 0.6094(9) 0.0134(3) 0.1934(6) 0.075(2) Uani 0.656(4) 1 d D U P F 1
F3_24 F 0.6347(6) 0.0846(4) 0.1508(3) 0.071(2) Uani 0.656(4) 1 d D U P F 1
C3_24 C 0.6748(6) 0.0914(2) 0.2577(2) 0.0426(16) Uani 0.656(4) 1 d D U P F 1
F4_24 F 0.6829(4) 0.12943(19) 0.29192(16) 0.0609(15) Uani 0.656(4) 1 d D U P F
1
F5_24 F 0.7489(3) 0.09878(18) 0.22769(19) 0.0497(12) Uani 0.656(4) 1 d D U P F
1
F6_24 F 0.6825(4) 0.04532(19) 0.2802(2) 0.0740(19) Uani 0.656(4) 1 d D U P F 1
C4_24 C 0.4888(7) 0.0750(4) 0.2637(4) 0.057(2) Uani 0.656(4) 1 d D U P F 1
F7_24 F 0.4999(7) 0.0982(3) 0.3081(3) 0.094(3) Uani 0.656(4) 1 d D U P F 1
F8_24 F 0.4910(11) 0.0225(3) 0.2689(6) 0.068(2) Uani 0.656(4) 1 d D U P F 1
F9_24 F 0.4044(4) 0.0888(2) 0.2466(4) 0.087(2) Uani 0.656(4) 1 d D U P F 1
O1_25 O 0.7218(3) 0.2180(2) 0.22062(18) 0.0271(10) Uani 0.677(4) 1 d D U P F 1
C1_25 C 0.8109(5) 0.2433(2) 0.2136(2) 0.0273(14) Uani 0.677(4) 1 d D U P F 1
C2_25 C 0.8811(5) 0.2280(3) 0.2563(2) 0.0440(16) Uani 0.677(4) 1 d D U P F 1
F1_25 F 0.9116(4) 0.1790(2) 0.2482(2) 0.0577(15) Uani 0.677(4) 1 d D U P F 1
F2_25 F 0.9605(3) 0.2599(3) 0.2590(2) 0.0668(16) Uani 0.677(4) 1 d D U P F 1
F3_25 F 0.8348(4) 0.2286(3) 0.29836(15) 0.0632(16) Uani 0.677(4) 1 d D U P F 1
C3_25 C 0.7984(5) 0.3039(3) 0.2143(3) 0.0452(15) Uani 0.677(4) 1 d D U P F 1
F4_25 F 0.7195(3) 0.31614(17) 0.1881(2) 0.0576(14) Uani 0.677(4) 1 d D U P F 1
F5_25 F 0.7787(5) 0.3207(2) 0.2598(2) 0.0659(16) Uani 0.677(4) 1 d D U P F 1
F6_25 F 0.8747(4) 0.33179(18) 0.1984(2) 0.0636(16) Uani 0.677(4) 1 d D U P F 1
C4_25 C 0.8550(6) 0.2276(3) 0.1636(3) 0.0344(16) Uani 0.677(4) 1 d D U P F 1
F7_25 F 0.8112(3) 0.2524(2) 0.12702(16) 0.0457(11) Uani 0.677(4) 1 d D U P F 1
F8_25 F 0.9518(5) 0.2415(3) 0.1616(4) 0.0459(16) Uani 0.677(4) 1 d D U P F 1
F9_25 F 0.8409(5) 0.17637(16) 0.15668(18) 0.0534(14) Uani 0.677(4) 1 d D U P F
1
O1_26 O 0.5937(6) 0.2217(4) 0.1385(3) 0.0357(14) Uani 0.618(3) 1 d D U P F 1
C1_26 C 0.5391(6) 0.2248(3) 0.0978(3) 0.0303(15) Uani 0.618(3) 1 d D U P F 1
C2_26 C 0.5517(6) 0.1735(3) 0.0681(3) 0.0467(17) Uani 0.618(3) 1 d D U P F 1
F1_26 F 0.6453(5) 0.1629(3) 0.0635(3) 0.0647(18) Uani 0.618(3) 1 d D U P F 1
F2_26 F 0.5145(7) 0.1787(4) 0.0230(3) 0.077(2) Uani 0.618(3) 1 d D U P F 1
F3_26 F 0.5051(5) 0.1333(2) 0.0886(3) 0.0613(16) Uani 0.618(3) 1 d D U P F 1
C3_26 C 0.4286(6) 0.2293(3) 0.1098(3) 0.0377(16) Uani 0.618(3) 1 d D U P F 1
F4_26 F 0.4092(11) 0.2773(4) 0.1258(5) 0.0585(19) Uani 0.618(3) 1 d D U P F 1
F5_26 F 0.4017(5) 0.1966(3) 0.1459(3) 0.0488(19) Uani 0.618(3) 1 d D U P F 1
F6_26 F 0.3676(5) 0.2195(3) 0.0722(3) 0.0546(16) Uani 0.618(3) 1 d D U P F 1
C4_26 C 0.5755(5) 0.2731(3) 0.0670(3) 0.0413(16) Uani 0.618(3) 1 d D U P F 1
F7_26 F 0.5904(6) 0.3146(2) 0.0947(3) 0.0632(17) Uani 0.618(3) 1 d D U P F 1
F8_26 F 0.5117(5) 0.2846(3) 0.0321(3) 0.084(2) Uani 0.618(3) 1 d D U P F 1
F9_26 F 0.6624(5) 0.2645(3) 0.0466(3) 0.062(2) Uani 0.618(3) 1 d D U P F 1
C1_27 C 0.3174(4) 0.29663(18) 0.38263(16) 0.0373(11) Uani 1 1 d . . . . .
C2_27 C 0.2429(4) 0.3010(2) 0.34759(17) 0.0378(11) Uani 1 1 d . . . . .
C3_27 C 0.2437(4) 0.3441(2) 0.31558(17) 0.0381(11) Uani 1 1 d . . . . .
C4_27 C 0.3201(4) 0.38296(18) 0.31847(17) 0.0334(10) Uani 1 1 d . . . . .
C5_27 C 0.3946(3) 0.37950(16) 0.35434(15) 0.0263(8) Uani 1 1 d . . . . .
C6_27 C 0.3938(3) 0.33584(16) 0.38647(14) 0.0269(8) Uani 1 1 d . . . . .
C7_27 C 0.3130(6) 0.2514(2) 0.4188(2) 0.0620(19) Uani 1 1 d . . . . .
H7A_27 H 0.259150 0.256294 0.442058 0.093 Uiso 1 1 calc R U . . .
H7B_27 H 0.375847 0.250578 0.436604 0.093 Uiso 1 1 calc R U . . .
H7C_27 H 0.301215 0.218069 0.401232 0.093 Uiso 1 1 calc R U . . .
C8_27 C 0.1575(5) 0.2595(3) 0.3449(2) 0.068(2) Uani 1 1 d . . . . .
H8A_27 H 0.097478 0.274309 0.358116 0.101 Uiso 1 1 calc R U . . .
H8B_27 H 0.174211 0.228509 0.364043 0.101 Uiso 1 1 calc R U . . .
H8C_27 H 0.146192 0.249182 0.310705 0.101 Uiso 1 1 calc R U . . .
C9_27 C 0.1605(4) 0.3505(3) 0.2788(2) 0.0637(19) Uani 1 1 d . . . . .
H9A_27 H 0.155515 0.387941 0.270781 0.096 Uiso 1 1 calc R U . . .
H9B_27 H 0.097955 0.336972 0.292868 0.096 Uiso 1 1 calc R U . . .
H9C_27 H 0.174525 0.330770 0.248936 0.096 Uiso 1 1 calc R U . . .
C10_27 C 0.3194(5) 0.4293(2) 0.2844(2) 0.0523(14) Uani 1 1 d . . . . .
H10A_27 H 0.290895 0.459235 0.301095 0.078 Uiso 1 1 calc R U . . .
H10B_27 H 0.279664 0.419978 0.255413 0.078 Uiso 1 1 calc R U . . .
H10C_27 H 0.387259 0.439004 0.274382 0.078 Uiso 1 1 calc R U . . .
C11_27 C 0.4729(4) 0.42299(18) 0.36080(19) 0.0403(11) Uani 1 1 d . . . . .
H11A_27 H 0.484321 0.429301 0.395765 0.060 Uiso 1 1 calc R U . . .
H11B_27 H 0.450870 0.455320 0.345400 0.060 Uiso 1 1 calc R U . . .
H11C_27 H 0.534455 0.412630 0.345437 0.060 Uiso 1 1 calc R U . . .
C12_27 C 0.4744(5) 0.3346(2) 0.42499(18) 0.0465(13) Uani 1 1 d . . . . .
H12A_27 H 0.455536 0.355506 0.453383 0.070 Uiso 1 1 calc R U . . .
H12B_27 H 0.536444 0.349533 0.411379 0.070 Uiso 1 1 calc R U . . .
H12C_27 H 0.483408 0.298123 0.435115 0.070 Uiso 1 1 calc R U . . .
C1_28 C -0.6462(4) 0.87972(19) 0.1485(2) 0.0452(14) Uani 1 1 d . . . . .
C2_28 C -0.6644(4) 0.8358(2) 0.11883(17) 0.0384(11) Uani 1 1 d . . . . .
C3_28 C -0.7413(3) 0.79796(18) 0.13079(16) 0.0319(9) Uani 1 1 d . . . . .
C4_28 C -0.7978(3) 0.80563(18) 0.17268(16) 0.0315(9) Uani 1 1 d . . . . .
C5_28 C -0.7787(3) 0.84975(19) 0.20258(17) 0.0358(10) Uani 1 1 d . . . . .
C6_28 C -0.7019(4) 0.88662(19) 0.1906(2) 0.0425(13) Uani 1 1 d . . . . .
C7_28 C -0.5695(5) 0.9212(3) 0.1333(4) 0.092(3) Uani 1 1 d . . . . .
H7A_28 H -0.577255 0.953249 0.152638 0.137 Uiso 1 1 calc R U . . .
H7B_28 H -0.577885 0.929287 0.098481 0.137 Uiso 1 1 calc R U . . .
H7C_28 H -0.503332 0.908092 0.138709 0.137 Uiso 1 1 calc R U . . .
C8_28 C -0.6092(5) 0.8294(4) 0.0722(2) 0.074(2) Uani 1 1 d . . . . .
H8A_28 H -0.645002 0.845586 0.045397 0.111 Uiso 1 1 calc R U . . .
H8B_28 H -0.602981 0.791721 0.065483 0.111 Uiso 1 1 calc R U . . .
H8C_28 H -0.543162 0.846481 0.075245 0.111 Uiso 1 1 calc R U . . .
C9_28 C -0.7621(5) 0.7513(2) 0.0978(2) 0.0582(16) Uani 1 1 d . . . . .
H9A_28 H -0.832094 0.740066 0.100328 0.087 Uiso 1 1 calc R U . . .
H9B_28 H -0.721096 0.722302 0.107755 0.087 Uiso 1 1 calc R U . . .
H9C_28 H -0.746852 0.761246 0.063960 0.087 Uiso 1 1 calc R U . . .
C10_28 C -0.8837(4) 0.7678(2) 0.1850(3) 0.0571(17) Uani 1 1 d . . . . .
H10A_28 H -0.945951 0.785575 0.180623 0.086 Uiso 1 1 calc R U . . .
H10B_28 H -0.877945 0.756173 0.218987 0.086 Uiso 1 1 calc R U . . .
H10C_28 H -0.882893 0.737113 0.163199 0.086 Uiso 1 1 calc R U . . .
C11_28 C -0.8419(5) 0.8590(3) 0.2465(2) 0.071(2) Uani 1 1 d . . . . .
H11A_28 H -0.866724 0.894710 0.245029 0.106 Uiso 1 1 calc R U . . .
H11B_28 H -0.802470 0.855307 0.276303 0.106 Uiso 1 1 calc R U . . .
H11C_28 H -0.897770 0.833190 0.246870 0.106 Uiso 1 1 calc R U . . .
C12_28 C -0.6828(6) 0.9352(2) 0.2219(3) 0.082(3) Uani 1 1 d . . . . .
H12A_28 H -0.727264 0.962666 0.211894 0.124 Uiso 1 1 calc R U . . .
H12B_28 H -0.614044 0.948103 0.217785 0.124 Uiso 1 1 calc R U . . .
H12C_28 H -0.694593 0.926225 0.256332 0.124 Uiso 1 1 calc R U . . .
O1_29 O 0.5949(10) 0.1463(4) 0.2159(8) 0.044(4) Uani 0.344(4) 1 d D U P F 2
C1_29 C 0.5510(8) 0.0981(5) 0.2160(4) 0.042(3) Uani 0.344(4) 1 d D U P F 2
C2_29 C 0.4581(8) 0.0971(4) 0.1821(4) 0.057(3) Uani 0.344(4) 1 d D U P F 2
F1_29 F 0.4863(9) 0.0956(5) 0.1353(4) 0.077(3) Uani 0.344(4) 1 d D U P F 2
F2_29 F 0.3972(9) 0.0570(4) 0.1920(5) 0.081(4) Uani 0.344(4) 1 d D U P F 2
F3_29 F 0.4043(7) 0.1383(4) 0.1913(4) 0.057(3) Uani 0.344(4) 1 d D U P F 2
C3_29 C 0.5156(10) 0.0829(6) 0.2679(5) 0.050(3) Uani 0.344(4) 1 d D U P F 2
F4_29 F 0.5915(8) 0.0922(7) 0.2987(4) 0.090(4) Uani 0.344(4) 1 d D U P F 2
F5_29 F 0.4380(9) 0.1106(5) 0.2810(5) 0.062(3) Uani 0.344(4) 1 d D U P F 2
F6_29 F 0.483(2) 0.0321(6) 0.2703(12) 0.078(4) Uani 0.344(4) 1 d D U P F 2
C4_29 C 0.6281(9) 0.0594(5) 0.1982(5) 0.050(3) Uani 0.344(4) 1 d D U P F 2
F7_29 F 0.6967(8) 0.0512(4) 0.2319(4) 0.066(3) Uani 0.344(4) 1 d D U P F 2
F8_29 F 0.5840(19) 0.0136(7) 0.1856(12) 0.085(4) Uani 0.344(4) 1 d D U P F 2
F9_29 F 0.6733(11) 0.0781(9) 0.1589(6) 0.066(4) Uani 0.344(4) 1 d D U P F 2
O1_30 O 0.8076(13) 0.4526(9) 0.5023(10) 0.025(4) Uani 0.452(6) 1 d D U P B 2
C1_30 C 0.7403(8) 0.4804(4) 0.5269(4) 0.025(2) Uani 0.452(6) 1 d D U P B 2
C2_30 C 0.6961(7) 0.5211(4) 0.4914(3) 0.039(2) Uani 0.452(6) 1 d D U P B 2
F1_30 F 0.6303(6) 0.4985(4) 0.4609(3) 0.054(2) Uani 0.452(6) 1 d D U P B 2
F2_30 F 0.6527(14) 0.5596(7) 0.5153(6) 0.053(3) Uani 0.452(6) 1 d D U P B 2
F3_30 F 0.7693(13) 0.5430(10) 0.4648(6) 0.048(3) Uani 0.452(6) 1 d D U P B 2
C3_30 C 0.7877(6) 0.5091(3) 0.5710(3) 0.0335(19) Uani 0.452(6) 1 d D U P B 2
F4_30 F 0.8483(11) 0.4797(7) 0.5969(8) 0.039(2) Uani 0.452(6) 1 d D U P B 2
F5_30 F 0.8413(7) 0.5509(3) 0.5571(3) 0.0375(19) Uani 0.452(6) 1 d D U P B 2
F6_30 F 0.7207(9) 0.5245(4) 0.6031(4) 0.044(2) Uani 0.452(6) 1 d D U P B 2
C4_30 C 0.6564(7) 0.4402(3) 0.5436(3) 0.035(2) Uani 0.452(6) 1 d D U P B 2
F7_30 F 0.6863(7) 0.4152(4) 0.5831(3) 0.050(2) Uani 0.452(6) 1 d D U P B 2
F8_30 F 0.5757(12) 0.4655(9) 0.5546(7) 0.036(3) Uani 0.452(6) 1 d D U P B 2
F9_30 F 0.636(2) 0.4066(6) 0.5073(6) 0.049(3) Uani 0.452(6) 1 d D U P B 2
O1_31 O 0.7011(6) 0.2424(4) 0.2192(4) 0.025(2) Uani 0.323(4) 1 d D U P F 2
C1_31 C 0.8007(9) 0.2433(4) 0.2219(4) 0.035(3) Uani 0.323(4) 1 d D U P F 2
C2_31 C 0.8384(9) 0.2949(5) 0.2486(5) 0.056(3) Uani 0.323(4) 1 d D U P F 2
F1_31 F 0.7895(10) 0.3354(4) 0.2306(6) 0.069(3) Uani 0.323(4) 1 d D U P F 2
F2_31 F 0.9335(7) 0.3056(5) 0.2393(6) 0.080(4) Uani 0.323(4) 1 d D U P F 2
F3_31 F 0.8213(8) 0.2898(5) 0.2954(3) 0.065(3) Uani 0.323(4) 1 d D U P F 2
C3_31 C 0.8333(9) 0.1939(5) 0.2508(4) 0.055(3) Uani 0.323(4) 1 d D U P F 2
F4_31 F 0.8310(10) 0.1524(4) 0.2211(5) 0.084(4) Uani 0.323(4) 1 d D U P F 2
F5_31 F 0.7745(8) 0.1858(5) 0.2892(4) 0.066(3) Uani 0.323(4) 1 d D U P F 2
F6_31 F 0.9262(9) 0.2036(6) 0.2659(5) 0.068(3) Uani 0.323(4) 1 d D U P F 2
C4_31 C 0.8440(11) 0.2433(6) 0.1696(5) 0.052(4) Uani 0.323(4) 1 d D U P F 2
F7_31 F 0.7953(8) 0.2066(6) 0.1423(4) 0.069(4) Uani 0.323(4) 1 d D U P F 2
F8_31 F 0.9387(11) 0.2303(9) 0.1696(9) 0.063(4) Uani 0.323(4) 1 d D U P F 2
F9_31 F 0.8331(11) 0.2904(6) 0.1491(6) 0.094(5) Uani 0.323(4) 1 d D U P F 2
C1_32 C -0.4674(3) 0.71776(16) 0.12011(15) 0.0288(8) Uani 1 1 d D U . . .
C2_32 C -0.4145(3) 0.76525(16) 0.11935(16) 0.0316(9) Uani 1 1 d D U . . .
C3_32 C -0.3366(4) 0.7734(2) 0.08868(18) 0.0443(11) Uani 1 1 d D U . . .
H3_32 H -0.299694 0.806056 0.088236 0.053 Uiso 1 1 calc R U . . .
C4_32 C -0.3125(4) 0.7323(2) 0.0580(2) 0.0521(14) Uani 1 1 d D U . . .
H4_32 H -0.258433 0.736884 0.036150 0.063 Uiso 1 1 calc R U . . .
C5_32 C -0.3661(5) 0.6848(2) 0.0589(2) 0.0523(14) Uani 1 1 d D U . . .
H5_32 H -0.348664 0.657245 0.037497 0.063 Uiso 1 1 calc R U . . .
C6_32 C -0.4450(4) 0.67699(19) 0.09059(17) 0.0398(11) Uani 1 1 d D U . . .
H6_32 H -0.481964 0.644341 0.091640 0.048 Uiso 1 1 calc R U . . .
F1_32 F -0.5442(2) 0.71350(11) 0.15213(10) 0.0378(6) Uani 1 1 d D U . . .
F2_32 F -0.4424(2) 0.80314(10) 0.15170(10) 0.0367(6) Uani 1 1 d D U . . .
O1_33 O 0.110(2) 0.4365(6) 0.0602(10) 0.048(5) Uani 0.372(6) 1 d D U P C 2
C1_33 C 0.1003(9) 0.3877(6) 0.0797(5) 0.038(3) Uani 0.372(6) 1 d D U P C 2
C2_33 C 0.0004(10) 0.3616(6) 0.0631(5) 0.046(3) Uani 0.372(6) 1 d D U P C 2
F1_33 F 0.0050(7) 0.3437(3) 0.0180(3) 0.055(3) Uani 0.372(6) 1 d D U P C 2
F2_33 F -0.028(2) 0.3221(7) 0.0927(7) 0.061(4) Uani 0.372(6) 1 d D U P C 2
F3_33 F -0.0685(7) 0.3981(4) 0.0650(5) 0.061(3) Uani 0.372(6) 1 d D U P C 2
C3_33 C 0.1032(11) 0.3920(6) 0.1363(5) 0.058(4) Uani 0.372(6) 1 d D U P C 2
F4_33 F 0.1777(10) 0.4257(4) 0.1495(4) 0.071(3) Uani 0.372(6) 1 d D U P C 2
F5_33 F 0.0204(9) 0.4091(4) 0.1536(3) 0.069(3) Uani 0.372(6) 1 d D U P C 2
F6_33 F 0.1232(14) 0.3458(6) 0.1565(8) 0.067(4) Uani 0.372(6) 1 d D U P C 2
C4_33 C 0.1864(10) 0.3536(6) 0.0633(5) 0.057(4) Uani 0.372(6) 1 d D U P C 2
F7_33 F 0.2700(8) 0.3662(5) 0.0872(6) 0.083(3) Uani 0.372(6) 1 d D U P C 2
F8_33 F 0.168(2) 0.3024(7) 0.0731(10) 0.061(4) Uani 0.372(6) 1 d D U P C 2
F9_33 F 0.2020(10) 0.3574(4) 0.0156(4) 0.071(3) Uani 0.372(6) 1 d D U P C 2
O1_34 O 0.925(4) 0.0659(8) 0.5681(18) 0.043(8) Uani 0.070(4) 1 d D U P A 2
C1_34 C 0.912(2) 0.1144(8) 0.5863(10) 0.046(5) Uani 0.070(4) 1 d D U P A 2
C2_34 C 0.869(2) 0.1111(12) 0.6388(10) 0.048(5) Uani 0.070(4) 1 d D U P A 2
F1_34 F 0.885(4) 0.0649(14) 0.6594(16) 0.047(5) Uani 0.070(4) 1 d D U P A 2
F2_34 F 0.911(4) 0.1484(15) 0.6671(13) 0.052(5) Uani 0.070(4) 1 d D U P A 2
F3_34 F 0.772(2) 0.117(3) 0.6393(19) 0.060(5) Uani 0.070(4) 1 d D U P A 2
C3_34 C 0.842(2) 0.1453(11) 0.5532(11) 0.054(6) Uani 0.070(4) 1 d D U P A 2
F4_34 F 0.889(4) 0.162(2) 0.5134(14) 0.065(5) Uani 0.070(4) 1 d D U P A 2
F5_34 F 0.764(3) 0.1151(17) 0.5394(18) 0.063(5) Uani 0.070(4) 1 d D U P A 2
F6_34 F 0.809(4) 0.1873(14) 0.5763(17) 0.065(5) Uani 0.070(4) 1 d D U P A 2
C4_34 C 1.016(2) 0.1433(11) 0.5886(11) 0.057(6) Uani 0.070(4) 1 d D U P A 2
F7_34 F 1.063(3) 0.1424(19) 0.5460(13) 0.064(5) Uani 0.070(4) 1 d D U P A 2
F8_34 F 1.008(3) 0.1932(11) 0.6018(18) 0.067(5) Uani 0.070(4) 1 d D U P A 2
F9_34 F 1.071(3) 0.1193(18) 0.6217(16) 0.062(5) Uani 0.070(4) 1 d D U P A 2
O1_36 O -0.449(2) 0.6462(5) 0.2971(9) 0.053(6) Uani 0.140(4) 1 d D U P D 2
C1_36 C -0.4484(13) 0.5989(7) 0.2739(6) 0.044(4) Uani 0.140(4) 1 d D U P D 2
C2_36 C -0.3843(16) 0.6023(8) 0.2270(7) 0.073(7) Uani 0.140(4) 1 d D U P D 2
F1_36 F -0.4041(18) 0.6458(8) 0.2027(8) 0.066(7) Uani 0.140(4) 1 d D U P D 2
F2_36 F -0.407(3) 0.5640(9) 0.1949(8) 0.100(10) Uani 0.140(4) 1 d D U P D 2
F3_36 F -0.2893(15) 0.6040(12) 0.2397(12) 0.097(9) Uani 0.140(4) 1 d D U P D 2
C3_36 C -0.4063(16) 0.5587(8) 0.3104(7) 0.054(5) Uani 0.140(4) 1 d D U P D 2
F4_36 F -0.4774(19) 0.5443(9) 0.3415(9) 0.070(6) Uani 0.140(4) 1 d D U P D 2
F5_36 F -0.3291(19) 0.5789(14) 0.3350(10) 0.069(5) Uani 0.140(4) 1 d D U P D 2
F6_36 F -0.373(3) 0.5175(10) 0.2864(12) 0.056(5) Uani 0.140(4) 1 d D U P D 2
C4_36 C -0.5557(14) 0.5811(8) 0.2603(8) 0.065(6) Uani 0.140(4) 1 d D U P D 2
F7_36 F -0.6157(16) 0.5912(11) 0.2976(9) 0.071(7) Uani 0.140(4) 1 d D U P D 2
F8_36 F -0.566(2) 0.5294(9) 0.2533(15) 0.101(10) Uani 0.140(4) 1 d D U P D 2
F9_36 F -0.586(3) 0.6080(18) 0.2221(12) 0.078(5) Uani 0.140(4) 1 d D U P D 2
O1_37 O -0.2946(13) 0.7421(11) 0.2910(11) 0.040(6) Uani 0.163(4) 1 d D U P D 2
C1_37 C -0.2034(13) 0.7450(7) 0.2711(6) 0.049(5) Uani 0.163(4) 1 d D U P D 2
C2_37 C -0.2122(13) 0.7589(7) 0.2161(6) 0.050(4) Uani 0.163(4) 1 d D U P D 2
F1_37 F -0.247(2) 0.7167(8) 0.1918(8) 0.065(3) Uani 0.163(4) 1 d D U P D 2
F2_37 F -0.1261(15) 0.7732(13) 0.1961(10) 0.096(9) Uani 0.163(4) 1 d D U P D 2
F3_37 F -0.2707(17) 0.7980(8) 0.2078(9) 0.067(4) Uani 0.163(4) 1 d D U P D 2
C3_37 C -0.1326(16) 0.7848(8) 0.2988(8) 0.099(8) Uani 0.163(4) 1 d D U P D 2
F4_37 F -0.162(3) 0.7877(12) 0.3454(7) 0.129(11) Uani 0.163(4) 1 d D U P D 2
F5_37 F -0.134(3) 0.8330(9) 0.2813(13) 0.129(13) Uani 0.163(4) 1 d D U P D 2
F6_37 F -0.0409(16) 0.7666(15) 0.2978(14) 0.157(13) Uani 0.163(4) 1 d D U P D 2
C4_37 C -0.1524(18) 0.6912(8) 0.2744(8) 0.083(6) Uani 0.163(4) 1 d D U P D 2
F7_37 F -0.121(3) 0.6837(12) 0.3197(9) 0.071(5) Uani 0.163(4) 1 d D U P D 2
F8_37 F -0.076(2) 0.6905(14) 0.2447(10) 0.103(9) Uani 0.163(4) 1 d D U P D 2
F9_37 F -0.209(3) 0.6506(10) 0.2607(14) 0.130(10) Uani 0.163(4) 1 d D U P D 2
O1_38 O 0.1824(9) 0.0486(8) 0.0041(4) 0.027(3) Uani 0.347(6) 1 d D U P E 2
C1_38 C 0.2791(11) 0.0364(5) 0.0027(5) 0.042(3) Uani 0.347(6) 1 d D U P E 2
C2_38 C 0.3200(11) 0.0369(6) 0.0566(5) 0.056(3) Uani 0.347(6) 1 d D U P E 2
F1_38 F 0.2927(10) 0.0812(5) 0.0783(5) 0.072(3) Uani 0.347(6) 1 d D U P E 2
F2_38 F 0.4184(11) 0.0349(12) 0.0564(12) 0.073(4) Uani 0.347(6) 1 d D U P E 2
F3_38 F 0.2776(8) -0.0029(5) 0.0809(4) 0.068(3) Uani 0.347(6) 1 d D U P E 2
C3_38 C 0.2872(11) -0.0195(5) -0.0186(5) 0.057(4) Uani 0.347(6) 1 d D U P E 2
F4_38 F 0.2840(11) -0.0206(6) -0.0668(4) 0.098(5) Uani 0.347(6) 1 d D U P E 2
F5_38 F 0.2072(9) -0.0483(4) -0.0044(6) 0.075(3) Uani 0.347(6) 1 d D U P E 2
F6_38 F 0.3648(16) -0.0431(13) -0.0009(11) 0.082(4) Uani 0.347(6) 1 d D U P E 2
C4_38 C 0.3464(10) 0.0754(5) -0.0271(5) 0.066(4) Uani 0.347(6) 1 d D U P E 2
F7_38 F 0.3052(15) 0.0871(7) -0.0698(5) 0.087(4) Uani 0.347(6) 1 d D U P E 2
F8_38 F 0.4315(13) 0.0539(12) -0.0388(11) 0.111(5) Uani 0.347(6) 1 d D U P E 2
F9_38 F 0.3601(9) 0.1209(4) -0.0066(5) 0.094(4) Uani 0.347(6) 1 d D U P E 2
O1_12 O 0.0425(15) 0.0403(8) -0.0881(5) 0.069(5) Uani 0.322(5) 1 d D U P E 2
C1_12 C 0.0545(10) 0.0340(5) -0.1365(5) 0.048(3) Uani 0.322(5) 1 d D U P E 2
C2_12 C 0.1439(11) 0.0638(6) -0.1611(6) 0.072(3) Uani 0.322(5) 1 d D U P E 2
F1_12 F 0.1611(17) 0.1098(7) -0.1397(10) 0.082(4) Uani 0.322(5) 1 d D U P E 2
F2_12 F 0.1262(15) 0.0675(10) -0.2086(6) 0.100(5) Uani 0.322(5) 1 d D U P E 2
F3_12 F 0.2270(10) 0.0401(6) -0.1607(8) 0.121(6) Uani 0.322(5) 1 d D U P E 2
C3_12 C 0.0628(11) -0.0248(5) -0.1492(6) 0.053(4) Uani 0.322(5) 1 d D U P E 2
F4_12 F -0.0163(13) -0.0504(5) -0.1320(6) 0.105(6) Uani 0.322(5) 1 d D U P E 2
F5_12 F 0.1420(13) -0.0468(7) -0.1309(7) 0.076(4) Uani 0.322(5) 1 d D U P E 2
F6_12 F 0.069(3) -0.0319(15) -0.1974(6) 0.069(4) Uani 0.322(5) 1 d D U P E 2
C4_12 C -0.0375(11) 0.0589(6) -0.1596(6) 0.088(4) Uani 0.322(5) 1 d D U P E 2
F7_12 F -0.1226(11) 0.0553(7) -0.1371(7) 0.106(4) Uani 0.322(5) 1 d D U P E 2
F8_12 F -0.0578(12) 0.0364(7) -0.2035(6) 0.096(4) Uani 0.322(5) 1 d D U P E 2
F9_12 F -0.0175(14) 0.1106(5) -0.1547(10) 0.101(4) Uani 0.322(5) 1 d D U P E 2
O1_35 O 0.601(3) 0.218(2) 0.1374(6) 0.0357(14) Uani 0.084(3) 1 d D U P F 2
C1_35 C 0.538(2) 0.2284(10) 0.1003(8) 0.036(3) Uani 0.084(3) 1 d D U P F 2
C2_35 C 0.592(2) 0.2197(13) 0.0511(9) 0.046(5) Uani 0.084(3) 1 d D U P F 2
F1_35 F 0.644(4) 0.2631(18) 0.039(2) 0.060(5) Uani 0.084(3) 1 d D U P F 2
F2_35 F 0.530(4) 0.209(2) 0.0143(12) 0.074(5) Uani 0.084(3) 1 d D U P F 2
F3_35 F 0.652(4) 0.1804(19) 0.0542(19) 0.058(4) Uani 0.084(3) 1 d D U P F 2
C3_35 C 0.445(2) 0.1908(11) 0.1043(13) 0.047(4) Uani 0.084(3) 1 d D U P F 2
F4_35 F 0.414(5) 0.188(2) 0.1504(16) 0.049(5) Uani 0.084(3) 1 d D U P F 2
F5_35 F 0.467(3) 0.1427(11) 0.090(2) 0.058(5) Uani 0.084(3) 1 d D U P F 2
F6_35 F 0.370(3) 0.206(2) 0.078(2) 0.052(4) Uani 0.084(3) 1 d D U P F 2
C4_35 C 0.509(2) 0.2867(10) 0.1040(11) 0.052(5) Uani 0.084(3) 1 d D U P F 2
F7_35 F 0.437(3) 0.2935(17) 0.1359(17) 0.059(4) Uani 0.084(3) 1 d D U P F 2
F8_35 F 0.481(4) 0.3045(16) 0.0606(14) 0.081(11) Uani 0.084(3) 1 d D U P F 2
F9_35 F 0.588(3) 0.3159(14) 0.1181(19) 0.054(4) Uani 0.084(3) 1 d D U P F 2
O1_39 O 0.5682(13) 0.2136(8) 0.1360(6) 0.0357(14) Uani 0.298(3) 1 d D U P F 3
C1_39 C 0.5406(9) 0.2418(5) 0.0962(4) 0.033(3) Uani 0.298(3) 1 d D U P F 3
C2_39 C 0.4268(9) 0.2496(6) 0.0980(5) 0.042(3) Uani 0.298(3) 1 d D U P F 3
F1_39 F 0.3801(8) 0.2047(4) 0.1113(5) 0.049(2) Uani 0.298(3) 1 d D U P F 3
F2_39 F 0.3910(8) 0.2669(4) 0.0559(3) 0.051(3) Uani 0.298(3) 1 d D U P F 3
F3_39 F 0.409(2) 0.2842(9) 0.1331(9) 0.055(3) Uani 0.298(3) 1 d D U P F 3
C3_39 C 0.5963(10) 0.2967(5) 0.0969(5) 0.051(3) Uani 0.298(3) 1 d D U P F 3
F4_39 F 0.6875(7) 0.2934(4) 0.0795(4) 0.052(2) Uani 0.298(3) 1 d D U P F 3
F5_39 F 0.6032(9) 0.3153(4) 0.1424(4) 0.049(2) Uani 0.298(3) 1 d D U P F 3
F6_39 F 0.5498(9) 0.3320(4) 0.0711(4) 0.052(2) Uani 0.298(3) 1 d D U P F 3
C4_39 C 0.5685(10) 0.2126(5) 0.0483(4) 0.043(3) Uani 0.298(3) 1 d D U P F 3
F7_39 F 0.6591(9) 0.1964(5) 0.0511(5) 0.055(3) Uani 0.298(3) 1 d D U P F 3
F8_39 F 0.5648(10) 0.2457(5) 0.0104(3) 0.057(3) Uani 0.298(3) 1 d D U P F 3
F9_39 F 0.5093(13) 0.1707(6) 0.0424(6) 0.065(3) Uani 0.298(3) 1 d D U P F 3
O1_40 O 0.032(3) 0.1038(10) -0.0082(16) 0.045(7) Uani 0.113(4) 1 d D U P E 2
C1_40 C 0.0223(14) 0.1555(9) 0.0004(7) 0.043(4) Uani 0.113(4) 1 d D U P E 2
C2_40 C -0.0626(17) 0.1652(9) 0.0368(9) 0.053(5) Uani 0.113(4) 1 d D U P E 2
F1_40 F -0.1491(17) 0.1542(11) 0.0153(12) 0.054(4) Uani 0.113(4) 1 d D U P E 2
F2_40 F -0.059(3) 0.2144(10) 0.0533(14) 0.091(11) Uani 0.113(4) 1 d D U P E 2
F3_40 F -0.056(3) 0.1341(15) 0.0755(11) 0.090(10) Uani 0.113(4) 1 d D U P E 2
C3_40 C 0.1195(16) 0.1792(10) 0.0234(9) 0.064(4) Uani 0.113(4) 1 d D U P E 2
F4_40 F 0.1952(17) 0.1640(12) -0.0029(13) 0.064(5) Uani 0.113(4) 1 d D U P E 2
F5_40 F 0.129(3) 0.1641(15) 0.0694(9) 0.109(11) Uani 0.113(4) 1 d D U P E 2
F6_40 F 0.122(3) 0.2313(9) 0.0235(16) 0.103(11) Uani 0.113(4) 1 d D U P E 2
C4_40 C 0.0036(19) 0.1856(10) -0.0479(8) 0.061(4) Uani 0.113(4) 1 d D U P E 2
F7_40 F 0.085(2) 0.1891(13) -0.0745(10) 0.059(4) Uani 0.113(4) 1 d D U P E 2
F8_40 F -0.022(3) 0.2343(10) -0.0366(14) 0.102(11) Uani 0.113(4) 1 d D U P E 2
F9_40 F -0.068(2) 0.1617(14) -0.0741(11) 0.072(5) Uani 0.113(4) 1 d D U P E 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.02413(17) 0.02086(16) 0.01710(16) -0.00196(14) 0.00008(15) -0.00071(13)
F2 0.0206(15) 0.0207(14) 0.0181(15) 0.0006(11) -0.0028(12) -0.0005(12)
F4 0.0287(6) 0.0250(6) 0.0163(5) 0.0009(4) -0.0002(4) -0.0077(5)
F3 0.0266(6) 0.0200(6) 0.0241(6) 0.0023(4) 0.0015(5) -0.0021(5)
F1 0.0560(18) 0.0354(15) 0.0365(14) -0.0132(12) 0.0072(13) 0.0102(13)
F5 0.0291(6) 0.0180(5) 0.0154(5) 0.0007(4) 0.0012(4) -0.0015(4)
Sr2 0.02377(17) 0.02241(17) 0.02406(18) 0.00559(15) -0.00396(15) -0.00068(14)
Al6 0.0170(5) 0.0169(5) 0.0154(5) 0.0010(4) -0.0024(4) -0.0002(4)
Al2 0.0291(6) 0.0180(5) 0.0154(5) 0.0007(4) 0.0012(4) -0.0015(4)
Al3 0.0266(6) 0.0200(6) 0.0241(6) 0.0023(4) 0.0015(5) -0.0021(5)
Al4 0.0287(6) 0.0250(6) 0.0163(5) 0.0009(4) -0.0002(4) -0.0077(5)
Al5 0.0228(5) 0.0200(5) 0.0211(6) 0.0045(4) -0.0042(5) -0.0005(4)
Al1 0.0280(6) 0.0230(6) 0.0207(6) -0.0031(4) 0.0039(5) -0.0028(5)
F6 0.0352(14) 0.0405(15) 0.0344(14) 0.0158(11) -0.0048(11) 0.0129(12)
O1_1 0.0369(17) 0.0351(16) 0.0205(14) 0.0055(12) -0.0023(13) 0.0047(13)
C1_1 0.039(2) 0.038(2) 0.0190(18) 0.0044(16) -0.0014(17) 0.0037(18)
C2_1 0.040(2) 0.039(2) 0.026(2) 0.0018(18) 0.0001(18) 0.007(2)
F1_1 0.0476(17) 0.0507(17) 0.0242(13) -0.0037(11) 0.0052(12) 0.0018(13)
F2_1 0.0387(16) 0.069(2) 0.0397(16) -0.0013(15) -0.0063(13) 0.0125(15)
F3_1 0.0495(17) 0.0482(16) 0.0375(15) -0.0015(13) 0.0073(13) -0.0082(14)
C3_1 0.053(3) 0.041(2) 0.022(2) 0.0052(18) 0.0023(19) 0.007(2)
F4_1 0.0489(16) 0.0534(17) 0.0228(12) 0.0071(12) 0.0064(12) 0.0069(14)
F5_1 0.0562(19) 0.0537(17) 0.0299(14) -0.0083(13) -0.0026(13) -0.0054(15)
F6_1 0.066(2) 0.0583(18) 0.0266(14) 0.0123(13) -0.0084(13) 0.0183(16)
C4_1 0.044(3) 0.036(2) 0.030(2) 0.0027(18) 0.0032(19) 0.004(2)
F7_1 0.065(2) 0.0464(17) 0.0390(16) 0.0113(13) 0.0128(15) -0.0037(15)
F8_1 0.075(2) 0.0381(16) 0.057(2) 0.0066(14) 0.0030(18) 0.0172(16)
F9_1 0.063(2) 0.0443(17) 0.0367(15) -0.0041(13) 0.0013(14) -0.0102(15)
O1_2 0.0290(15) 0.0364(16) 0.0256(15) -0.0015(12) 0.0028(12) -0.0077(13)
C1_2 0.027(2) 0.043(2) 0.030(2) 0.0026(18) 0.0005(17) -0.0079(18)
C2_2 0.041(3) 0.051(3) 0.046(3) -0.003(2) -0.001(2) -0.019(2)
F1_2 0.077(2) 0.077(2) 0.0371(16) -0.0097(16) -0.0106(17) -0.022(2)
F2_2 0.058(2) 0.071(2) 0.079(3) 0.001(2) 0.0128(19) -0.0334(18)
F3_2 0.069(2) 0.0363(16) 0.082(3) 0.0035(16) 0.008(2) -0.0104(15)
C3_2 0.042(3) 0.090(4) 0.033(3) 0.005(3) 0.002(2) -0.023(3)
F4_2 0.063(2) 0.130(4) 0.0354(17) -0.026(2) 0.0102(17) -0.037(2)
F5_2 0.071(2) 0.112(3) 0.053(2) 0.044(2) -0.0093(19) -0.009(2)
F6_2 0.0410(18) 0.135(4) 0.0380(18) 0.007(2) 0.0119(15) -0.020(2)
C4_2 0.044(3) 0.057(3) 0.059(3) 0.008(3) 0.012(3) 0.006(2)
F7_2 0.072(3) 0.068(2) 0.118(4) -0.027(2) 0.028(3) 0.014(2)
F8_2 0.0317(17) 0.127(4) 0.083(3) 0.033(3) 0.0044(18) 0.0061(19)
F9_2 0.052(2) 0.075(2) 0.078(2) 0.038(2) 0.0131(18) 0.0155(18)
O1_3 0.052(2) 0.0191(15) 0.0257(18) -0.0011(13) -0.0039(17) 0.0033(14)
C1_3 0.059(3) 0.019(2) 0.029(2) -0.0026(17) 0.007(2) 0.005(2)
C2_3 0.050(3) 0.029(2) 0.031(2) -0.0081(18) 0.003(2) -0.004(2)
F1_3 0.0485(19) 0.0412(19) 0.059(2) -0.0080(16) -0.0050(16) 0.0000(15)
F2_3 0.075(3) 0.0313(15) 0.0415(17) -0.0158(13) 0.0080(18) -0.0068(17)
F3_3 0.066(3) 0.0318(15) 0.0284(15) 0.0009(12) 0.0032(17) -0.0057(16)
C3_3 0.056(3) 0.038(3) 0.039(3) -0.002(2) 0.002(2) 0.015(2)
F4_3 0.076(3) 0.055(2) 0.052(2) -0.0062(17) -0.0108(19) 0.033(2)
F5_3 0.059(2) 0.063(2) 0.051(3) -0.007(2) 0.0140(18) 0.0051(18)
F6_3 0.098(3) 0.0304(16) 0.063(3) -0.0117(16) 0.006(2) 0.0219(18)
C4_3 0.074(4) 0.026(2) 0.040(3) -0.003(2) 0.019(3) -0.001(2)
F7_3 0.110(4) 0.0301(16) 0.0397(17) 0.0051(13) 0.018(2) 0.008(2)
F8_3 0.090(3) 0.0409(18) 0.056(2) -0.0101(16) 0.026(2) -0.0244(19)
F9_3 0.074(2) 0.046(2) 0.052(2) -0.0087(17) 0.0281(19) 0.0002(18)
O1_4 0.0279(15) 0.0296(14) 0.0156(12) 0.0023(11) -0.0062(11) -0.0015(12)
C1_4 0.030(2) 0.037(2) 0.0210(18) 0.0010(15) -0.0063(16) -0.0074(17)
C2_4 0.034(2) 0.035(2) 0.0201(18) 0.0024(15) -0.0062(16) -0.0078(17)
F1_4 0.0339(14) 0.0479(15) 0.0415(15) 0.0075(12) -0.0100(12) -0.0024(12)
F2_4 0.0484(17) 0.0616(18) 0.0259(13) -0.0052(12) -0.0133(12) -0.0193(14)
F3_4 0.0497(17) 0.0404(14) 0.0314(13) 0.0110(11) -0.0107(12) -0.0206(13)
C3_4 0.047(3) 0.074(3) 0.034(2) -0.019(2) -0.008(2) 0.009(3)
F4_4 0.0384(17) 0.125(3) 0.051(2) -0.041(2) -0.0084(15) 0.0158(19)
F5_4 0.088(3) 0.0582(19) 0.054(2) -0.0303(16) -0.0248(19) 0.0286(18)
F6_4 0.055(2) 0.132(4) 0.0337(16) -0.0377(19) -0.0043(15) 0.007(2)
C4_4 0.044(3) 0.069(3) 0.024(2) 0.021(2) -0.0119(19) -0.024(2)
F7_4 0.055(2) 0.137(4) 0.0444(19) 0.042(2) -0.0101(16) -0.051(2)
F8_4 0.0625(19) 0.084(2) 0.0256(14) 0.0227(14) -0.0208(14) -0.0266(17)
F9_4 0.082(2) 0.0371(16) 0.0503(18) 0.0191(13) -0.0347(17) -0.0138(15)
O1_5 0.025(5) 0.020(5) 0.027(5) -0.001(4) 0.006(4) 0.001(4)
C1_5 0.022(4) 0.026(4) 0.025(4) -0.001(3) 0.004(3) 0.005(3)
C2_5 0.033(4) 0.028(3) 0.036(4) -0.002(3) 0.012(3) 0.005(3)
F1_5 0.042(4) 0.031(3) 0.057(5) -0.011(3) 0.005(3) -0.006(3)
F2_5 0.052(4) 0.036(3) 0.053(7) 0.009(4) 0.019(4) 0.021(3)
F3_5 0.060(6) 0.031(4) 0.040(3) 0.010(3) 0.021(3) 0.005(4)
C3_5 0.023(3) 0.036(4) 0.036(4) 0.004(3) 0.001(3) 0.004(3)
F4_5 0.028(4) 0.036(3) 0.054(4) 0.004(3) 0.006(3) -0.011(3)
F5_5 0.039(3) 0.065(4) 0.041(3) 0.002(3) -0.013(2) 0.008(3)
F6_5 0.019(4) 0.061(4) 0.062(7) 0.007(5) 0.010(4) 0.007(3)
C4_5 0.047(4) 0.040(4) 0.022(3) -0.004(3) 0.000(3) 0.009(3)
F7_5 0.060(5) 0.045(3) 0.030(3) 0.015(3) 0.013(3) 0.014(3)
F8_5 0.065(4) 0.043(4) 0.026(3) -0.005(3) 0.009(3) 0.017(4)
F9_5 0.043(4) 0.059(6) 0.048(5) -0.007(5) -0.013(4) 0.014(3)
O1_6 0.0282(14) 0.0178(12) 0.0263(14) 0.0045(10) 0.0032(12) 0.0054(11)
C1_6 0.032(2) 0.0152(16) 0.0259(19) -0.0002(14) -0.0026(16) 0.0022(15)
C2_6 0.038(2) 0.028(2) 0.040(2) 0.0059(17) -0.0103(19) -0.0040(18)
F1_6 0.0326(15) 0.0561(19) 0.071(2) 0.0176(16) -0.0196(15) -0.0053(13)
F2_6 0.0579(19) 0.0428(16) 0.0425(16) 0.0184(12) -0.0182(14) -0.0042(14)
F3_6 0.068(2) 0.0381(14) 0.0320(14) -0.0084(11) -0.0128(14) -0.0062(14)
C3_6 0.036(2) 0.0197(17) 0.0255(19) 0.0022(14) -0.0009(16) -0.0044(16)
F4_6 0.0322(13) 0.0326(13) 0.0400(14) 0.0031(11) -0.0083(11) -0.0046(11)
F5_6 0.0423(15) 0.0327(13) 0.0278(12) 0.0043(10) 0.0090(11) 0.0006(11)
F6_6 0.0441(16) 0.0186(11) 0.0559(17) 0.0097(11) 0.0018(13) -0.0026(11)
C4_6 0.046(3) 0.029(2) 0.042(2) -0.0007(18) 0.013(2) 0.0078(19)
F7_6 0.065(2) 0.0412(16) 0.0478(17) -0.0237(13) 0.0093(15) -0.0044(15)
F8_6 0.0560(19) 0.0234(13) 0.087(2) 0.0112(14) 0.0199(17) 0.0153(13)
F9_6 0.0517(18) 0.0284(13) 0.065(2) -0.0018(13) 0.0288(15) 0.0051(12)
O1_9 0.034(4) 0.027(4) 0.031(4) 0.005(3) 0.005(4) -0.005(3)
C1_9 0.038(4) 0.026(4) 0.027(4) 0.005(3) -0.003(3) -0.006(3)
C2_9 0.055(4) 0.042(4) 0.034(4) 0.006(3) -0.003(3) -0.006(4)
F1_9 0.052(3) 0.070(4) 0.059(3) 0.009(3) -0.023(3) -0.006(3)
F2_9 0.074(6) 0.052(3) 0.035(3) 0.021(3) 0.006(4) -0.001(3)
F3_9 0.081(4) 0.056(3) 0.025(2) -0.002(2) -0.005(3) 0.017(3)
C3_9 0.044(4) 0.040(4) 0.041(4) 0.015(4) -0.008(3) -0.008(3)
F4_9 0.062(4) 0.064(4) 0.049(3) 0.015(3) -0.033(3) -0.022(3)
F5_9 0.042(3) 0.059(3) 0.074(4) 0.017(3) 0.017(3) 0.002(2)
F6_9 0.055(4) 0.033(3) 0.064(6) 0.009(3) -0.001(4) -0.015(3)
C4_9 0.050(4) 0.034(4) 0.049(4) 0.002(3) 0.007(4) -0.004(3)
F7_9 0.104(5) 0.039(3) 0.053(3) -0.009(2) 0.005(3) 0.001(3)
F8_9 0.059(6) 0.044(4) 0.079(6) 0.024(4) 0.002(4) 0.009(3)
F9_9 0.048(3) 0.048(3) 0.079(4) 0.005(3) 0.024(3) -0.004(2)
O1_10 0.0390(18) 0.073(3) 0.0230(16) -0.0148(16) 0.0033(14) 0.0013(17)
C1_10 0.040(2) 0.041(2) 0.025(2) -0.0106(18) 0.0075(18) -0.0024(19)
C2_10 0.067(4) 0.051(3) 0.035(3) -0.009(2) 0.003(2) -0.015(3)
F1_10 0.100(3) 0.069(2) 0.049(2) -0.0111(18) -0.010(2) -0.035(2)
F2_10 0.103(3) 0.0406(18) 0.061(2) -0.0066(16) 0.009(2) -0.0030(19)
F3_10 0.081(3) 0.073(2) 0.0427(18) 0.0085(17) 0.0112(17) -0.033(2)
C3_10 0.043(3) 0.038(2) 0.038(2) 0.001(2) 0.009(2) -0.001(2)
F4_10 0.0497(18) 0.0420(16) 0.0565(19) -0.0065(14) -0.0119(15) -0.0055(14)
F5_10 0.0466(18) 0.061(2) 0.0441(17) 0.0080(14) -0.0019(14) -0.0076(15)
F6_10 0.0433(17) 0.0585(19) 0.063(2) 0.0072(16) 0.0189(16) 0.0098(15)
C4_10 0.058(3) 0.049(3) 0.026(2) -0.004(2) 0.004(2) 0.001(2)
F7_10 0.066(2) 0.0494(18) 0.0466(18) 0.0053(14) 0.0078(16) -0.0049(16)
F8_10 0.111(3) 0.063(2) 0.0272(15) -0.0035(14) 0.0267(18) 0.024(2)
F9_10 0.066(2) 0.073(2) 0.0321(16) -0.0141(15) -0.0090(15) 0.0019(18)
O1_11 0.0277(15) 0.0331(16) 0.0285(15) 0.0019(12) -0.0018(12) -0.0116(13)
C1_11 0.026(2) 0.035(2) 0.030(2) 0.0003(17) -0.0039(17) -0.0081(17)
C2_11 0.033(2) 0.062(3) 0.052(3) -0.002(2) -0.001(2) -0.006(2)
F1_11 0.060(2) 0.0517(19) 0.090(3) 0.0117(18) -0.021(2) 0.0091(16)
F2_11 0.0293(16) 0.114(3) 0.075(3) -0.010(2) 0.0041(16) -0.0150(18)
F3_11 0.0428(18) 0.090(3) 0.0515(19) -0.0237(18) -0.0044(15) 0.0136(17)
C3_11 0.049(3) 0.054(3) 0.046(3) 0.014(2) -0.006(2) -0.024(2)
F4_11 0.067(2) 0.0343(15) 0.066(2) 0.0087(15) -0.0155(17) -0.0039(14)
F5_11 0.061(2) 0.096(3) 0.0434(18) 0.0266(18) -0.0038(16) -0.028(2)
F6_11 0.065(2) 0.066(2) 0.084(3) 0.032(2) -0.028(2) -0.0415(19)
C4_11 0.048(3) 0.053(3) 0.031(2) 0.000(2) -0.007(2) -0.017(2)
F7_11 0.083(3) 0.064(2) 0.050(2) -0.0230(17) -0.0046(19) -0.0063(19)
F8_11 0.0502(18) 0.080(2) 0.0409(17) 0.0113(16) -0.0194(14) -0.0297(17)
F9_11 0.061(2) 0.072(2) 0.0316(15) 0.0188(14) -0.0074(14) -0.0269(17)
C1_13 0.029(2) 0.0253(18) 0.032(2) 0.0044(16) -0.0040(18) -0.0053(15)
C2_13 0.0232(19) 0.034(2) 0.0229(19) 0.0096(16) 0.0028(16) -0.0026(16)
C3_13 0.041(3) 0.042(2) 0.023(2) 0.0015(18) -0.0024(18) -0.010(2)
C4_13 0.049(3) 0.043(3) 0.029(2) 0.0041(19) -0.001(2) -0.023(2)
C5_13 0.051(3) 0.047(3) 0.025(2) 0.0060(19) 0.005(2) -0.014(2)
C6_13 0.041(3) 0.037(2) 0.029(2) 0.0024(18) 0.0029(19) -0.004(2)
F1_13 0.0485(15) 0.0281(12) 0.0372(14) -0.0018(11) 0.0076(13) -0.0101(11)
F2_13 0.0346(13) 0.0328(13) 0.0287(12) 0.0065(11) 0.0065(11) -0.0064(10)
C1_14 0.033(2) 0.026(2) 0.040(2) -0.0036(17) -0.0063(18) -0.0005(17)
C2_14 0.032(2) 0.024(2) 0.040(2) 0.0003(17) -0.0091(18) -0.0024(17)
C3_14 0.053(3) 0.038(3) 0.044(3) -0.004(2) -0.010(2) 0.003(2)
C4_14 0.067(3) 0.032(2) 0.054(3) -0.010(2) -0.015(3) -0.001(2)
C5_14 0.054(3) 0.038(3) 0.069(4) -0.014(3) -0.019(3) -0.008(2)
C6_14 0.035(2) 0.031(2) 0.062(3) 0.003(2) -0.006(2) -0.0060(19)
F1_14 0.0386(14) 0.0338(14) 0.0337(13) 0.0008(11) -0.0009(11) -0.0056(11)
F2_14 0.0380(14) 0.0379(14) 0.0413(15) -0.0077(12) 0.0015(12) -0.0094(12)
C1_15 0.035(2) 0.032(2) 0.031(2) 0.0091(17) 0.0052(18) -0.0025(18)
C2_15 0.033(2) 0.0206(18) 0.026(2) 0.0014(15) 0.0044(16) -0.0001(16)
C3_15 0.039(2) 0.026(2) 0.041(2) -0.0015(19) 0.004(2) -0.0030(17)
C4_15 0.044(3) 0.033(2) 0.046(3) 0.008(2) 0.013(2) -0.007(2)
C5_15 0.053(3) 0.046(3) 0.042(3) 0.017(2) 0.007(2) -0.004(2)
C6_15 0.044(3) 0.053(3) 0.040(3) 0.016(2) -0.007(2) -0.009(2)
F1_15 0.0328(13) 0.0420(14) 0.0330(13) 0.0121(12) -0.0045(12) -0.0104(11)
F2_15 0.0369(14) 0.0324(13) 0.0258(12) 0.0029(10) -0.0016(11) -0.0071(11)
C1_16 0.026(2) 0.031(2) 0.026(2) -0.0025(16) -0.0060(16) -0.0059(16)
C2_16 0.0277(19) 0.0262(18) 0.0232(19) -0.0063(15) -0.0011(16) -0.0039(15)
C3_16 0.035(2) 0.035(2) 0.028(2) -0.0001(17) -0.0049(18) -0.0028(18)
C4_16 0.038(2) 0.044(3) 0.030(2) -0.0044(18) -0.0041(19) -0.013(2)
C5_16 0.037(2) 0.039(2) 0.033(2) -0.0062(18) -0.0024(19) -0.015(2)
C6_16 0.034(2) 0.032(2) 0.032(2) 0.0038(18) -0.0029(19) -0.0075(18)
F1_16 0.0416(14) 0.0374(14) 0.0299(13) 0.0053(11) -0.0166(12) -0.0095(11)
F2_16 0.0389(14) 0.0285(12) 0.0301(13) 0.0009(10) -0.0037(11) -0.0091(10)
C1_17 0.035(2) 0.0254(19) 0.026(2) -0.0046(15) -0.0049(17) 0.0027(16)
C2_17 0.029(2) 0.032(2) 0.036(2) -0.0017(18) -0.0101(19) 0.0012(17)
C3_17 0.040(3) 0.035(2) 0.044(3) 0.007(2) -0.006(2) -0.003(2)
C4_17 0.047(3) 0.036(2) 0.038(2) 0.0054(19) -0.011(2) 0.008(2)
C5_17 0.043(3) 0.037(2) 0.044(3) -0.0099(19) -0.021(2) 0.006(2)
C6_17 0.038(2) 0.036(2) 0.038(2) -0.0080(18) -0.012(2) -0.0009(19)
F1_17 0.0370(14) 0.0305(12) 0.0316(13) 0.0056(10) -0.0070(11) -0.0055(11)
F2_17 0.0309(14) 0.0397(15) 0.0533(17) 0.0146(13) -0.0183(13) -0.0071(12)
O1_18 0.0387(19) 0.077(3) 0.0213(15) -0.0041(16) 0.0007(14) -0.0063(18)
C1_18 0.047(3) 0.041(2) 0.026(2) -0.0002(18) -0.0023(19) -0.005(2)
C2_18 0.058(3) 0.043(3) 0.038(3) 0.001(2) -0.001(2) -0.003(2)
F1_18 0.074(2) 0.0526(19) 0.062(2) 0.0125(16) 0.0010(18) -0.0200(17)
F2_18 0.065(2) 0.068(2) 0.0353(15) 0.0061(14) -0.0049(15) 0.0058(17)
F3_18 0.0526(19) 0.070(2) 0.0520(19) -0.0093(16) 0.0020(16) 0.0116(17)
C3_18 0.081(4) 0.043(3) 0.048(3) 0.002(2) -0.008(3) -0.011(3)
F4_18 0.097(3) 0.049(2) 0.087(3) 0.0213(19) 0.003(2) -0.010(2)
F5_18 0.0547(19) 0.069(2) 0.061(2) -0.0025(17) -0.0114(17) -0.0270(17)
F6_18 0.150(5) 0.062(2) 0.070(3) -0.031(2) 0.010(3) -0.033(3)
C4_18 0.067(4) 0.072(4) 0.033(2) 0.004(2) 0.004(2) 0.012(3)
F7_18 0.095(3) 0.081(3) 0.076(3) 0.016(2) 0.015(2) 0.042(2)
F8_18 0.087(3) 0.095(3) 0.0347(16) -0.0037(17) 0.0150(18) 0.019(2)
F9_18 0.0417(18) 0.098(3) 0.056(2) 0.0017(19) 0.0081(16) -0.0034(18)
O1_19 0.028(2) 0.052(3) 0.039(3) 0.013(2) 0.0017(19) -0.007(2)
C1_19 0.022(2) 0.038(3) 0.035(3) 0.011(2) -0.002(2) -0.004(2)
C2_19 0.039(3) 0.053(3) 0.039(3) 0.001(3) 0.005(2) 0.004(3)
F1_19 0.070(3) 0.043(2) 0.078(3) -0.006(2) 0.020(2) 0.0003(19)
F2_19 0.059(3) 0.063(3) 0.048(2) 0.0047(19) 0.0254(19) -0.003(2)
F3_19 0.039(2) 0.081(3) 0.0291(17) 0.0023(16) -0.0041(15) -0.0093(19)
C3_19 0.034(3) 0.043(3) 0.052(3) 0.013(2) 0.003(3) 0.002(2)
F4_19 0.053(2) 0.049(2) 0.060(2) -0.0102(18) 0.0045(19) -0.0066(19)
F5_19 0.051(2) 0.048(2) 0.073(3) 0.023(2) -0.012(2) 0.012(2)
F6_19 0.046(2) 0.045(2) 0.068(3) 0.0175(19) 0.017(2) -0.0099(17)
C4_19 0.029(3) 0.047(3) 0.071(4) 0.031(3) -0.010(3) -0.005(2)
F7_19 0.053(3) 0.074(3) 0.074(3) 0.031(2) -0.036(2) -0.025(2)
F8_19 0.030(2) 0.088(4) 0.106(4) 0.047(3) 0.004(2) 0.015(2)
F9_19 0.061(3) 0.047(3) 0.093(3) 0.043(3) -0.015(2) -0.010(2)
O1_20 0.087(3) 0.0224(18) 0.041(2) -0.0025(17) 0.022(2) -0.017(2)
C1_20 0.038(3) 0.017(2) 0.031(2) 0.0007(18) -0.001(2) -0.0009(19)
C2_20 0.064(3) 0.036(3) 0.028(3) -0.009(2) -0.008(2) 0.020(2)
F1_20 0.087(3) 0.083(3) 0.032(2) -0.015(2) -0.024(2) 0.050(2)
F2_20 0.055(2) 0.0419(18) 0.055(2) -0.0226(17) -0.017(2) 0.0115(16)
F3_20 0.095(3) 0.053(2) 0.0306(17) 0.0013(16) 0.0102(19) 0.019(2)
C3_20 0.036(3) 0.038(3) 0.032(3) -0.005(2) -0.006(2) 0.003(2)
F4_20 0.036(2) 0.094(3) 0.047(3) -0.025(3) -0.0127(19) 0.010(2)
F5_20 0.0396(18) 0.049(2) 0.048(2) -0.0097(16) 0.0052(15) -0.0016(16)
F6_20 0.056(3) 0.0396(18) 0.056(2) 0.0175(17) 0.005(2) 0.0179(18)
C4_20 0.035(3) 0.025(2) 0.034(2) 0.0001(19) -0.004(2) -0.0012(19)
F7_20 0.0460(19) 0.050(2) 0.0272(15) 0.0130(14) 0.0020(14) 0.0050(16)
F8_20 0.046(2) 0.0358(18) 0.064(2) -0.0099(16) 0.0081(17) -0.0151(15)
F9_20 0.0417(18) 0.0392(18) 0.0357(17) -0.0061(14) -0.0035(14) 0.0112(14)
O1_21 0.041(3) 0.043(3) 0.022(2) -0.003(2) 0.002(2) 0.022(3)
C1_21 0.048(4) 0.033(3) 0.019(3) 0.007(3) -0.002(3) 0.014(3)
C2_21 0.043(4) 0.054(4) 0.056(4) 0.000(3) 0.005(3) 0.013(3)
F1_21 0.064(4) 0.051(3) 0.149(7) -0.002(3) 0.027(4) -0.016(3)
F2_21 0.045(3) 0.102(4) 0.057(3) -0.012(3) -0.013(3) 0.020(3)
F3_21 0.044(3) 0.097(4) 0.072(4) -0.035(4) 0.002(3) 0.016(3)
C3_21 0.071(5) 0.046(4) 0.048(4) 0.015(3) -0.019(4) -0.016(3)
F4_21 0.063(4) 0.082(6) 0.101(6) -0.001(4) 0.001(4) -0.025(4)
F5_21 0.111(6) 0.036(3) 0.119(5) 0.001(3) -0.067(5) 0.002(3)
F6_21 0.112(7) 0.090(4) 0.040(3) 0.035(3) 0.006(4) 0.008(5)
C4_21 0.047(4) 0.045(4) 0.054(5) -0.011(3) -0.008(4) 0.015(4)
F7_21 0.039(3) 0.093(5) 0.135(6) -0.040(4) -0.003(3) 0.013(3)
F8_21 0.071(4) 0.078(5) 0.060(3) -0.039(3) -0.005(3) 0.004(4)
F9_21 0.115(6) 0.032(3) 0.085(4) 0.009(3) -0.022(5) 0.019(4)
O1_22 0.024(4) 0.070(6) 0.133(10) 0.003(7) -0.013(5) 0.003(4)
C1_22 0.024(4) 0.038(4) 0.059(4) 0.005(3) -0.012(3) -0.006(3)
C2_22 0.094(6) 0.037(5) 0.084(5) 0.006(5) -0.038(5) -0.005(5)
F1_22 0.154(8) 0.038(3) 0.159(9) 0.005(4) -0.106(7) -0.020(4)
F2_22 0.085(5) 0.065(5) 0.119(6) 0.031(4) -0.062(4) -0.009(4)
F3_22 0.166(8) 0.096(6) 0.060(4) -0.015(4) -0.020(4) -0.030(6)
C3_22 0.044(4) 0.046(4) 0.062(5) 0.011(4) -0.020(4) -0.007(4)
F4_22 0.089(4) 0.049(3) 0.058(4) -0.003(3) -0.026(4) -0.019(3)
F5_22 0.148(7) 0.057(3) 0.068(4) 0.021(3) -0.018(4) -0.048(4)
F6_22 0.065(4) 0.066(4) 0.131(7) -0.006(5) -0.013(4) 0.026(4)
C4_22 0.053(5) 0.070(6) 0.095(6) 0.038(5) -0.001(5) -0.014(5)
F7_22 0.083(5) 0.139(7) 0.079(4) 0.020(4) 0.034(4) -0.005(5)
F8_22 0.041(4) 0.149(7) 0.192(10) 0.077(7) -0.003(5) -0.023(4)
F9_22 0.117(6) 0.065(5) 0.127(8) 0.054(5) -0.014(7) -0.013(5)
O1_23 0.033(3) 0.0258(18) 0.055(3) -0.0179(18) -0.008(2) 0.0021(16)
C1_23 0.037(2) 0.020(2) 0.031(2) -0.0021(18) -0.0037(19) -0.0030(19)
C2_23 0.064(4) 0.035(3) 0.053(3) -0.012(2) -0.021(3) -0.001(3)
F1_23 0.055(2) 0.050(2) 0.092(3) -0.012(2) -0.033(2) -0.0082(18)
F2_23 0.120(4) 0.043(2) 0.063(3) -0.0266(19) -0.033(3) 0.011(2)
F3_23 0.115(4) 0.055(2) 0.0390(19) 0.0041(16) -0.027(2) 0.013(2)
C3_23 0.046(3) 0.032(3) 0.052(3) -0.009(2) 0.004(3) 0.003(2)
F4_23 0.0391(19) 0.049(2) 0.084(3) -0.012(2) -0.0038(19) 0.0004(16)
F5_23 0.073(3) 0.051(2) 0.058(2) -0.0070(18) 0.032(2) -0.002(2)
F6_23 0.064(2) 0.0321(17) 0.091(3) -0.0164(18) 0.011(2) 0.0143(16)
C4_23 0.043(3) 0.048(3) 0.048(3) 0.012(2) 0.001(2) 0.002(2)
F7_23 0.074(3) 0.092(3) 0.045(2) 0.024(2) -0.008(2) 0.017(3)
F8_23 0.077(3) 0.0335(18) 0.098(3) 0.0197(19) 0.008(3) -0.0052(18)
F9_23 0.052(2) 0.071(3) 0.055(2) 0.0139(19) 0.0165(19) 0.0062(19)
O1_24 0.030(4) 0.018(2) 0.068(4) 0.008(2) 0.002(4) 0.002(2)
C1_24 0.035(3) 0.019(3) 0.036(3) 0.003(2) 0.004(3) -0.004(3)
C2_24 0.055(5) 0.048(4) 0.041(4) -0.007(3) -0.011(3) -0.006(4)
F1_24 0.084(4) 0.062(3) 0.060(3) 0.007(3) -0.032(3) -0.031(3)
F2_24 0.080(6) 0.038(3) 0.109(6) -0.027(3) 0.015(5) 0.006(3)
F3_24 0.084(6) 0.089(5) 0.038(3) -0.011(3) 0.010(4) -0.003(5)
C3_24 0.065(4) 0.025(3) 0.037(3) 0.007(2) -0.018(3) -0.003(3)
F4_24 0.096(4) 0.050(3) 0.034(2) 0.000(2) -0.010(3) -0.032(3)
F5_24 0.035(2) 0.042(2) 0.072(3) 0.003(2) -0.010(2) 0.0029(19)
F6_24 0.078(4) 0.042(3) 0.100(5) 0.033(3) -0.039(3) -0.019(3)
C4_24 0.058(5) 0.034(4) 0.078(5) -0.002(4) 0.027(4) -0.015(4)
F7_24 0.121(7) 0.079(5) 0.079(4) -0.029(4) 0.061(4) -0.030(5)
F8_24 0.079(4) 0.028(3) 0.098(4) 0.017(3) 0.010(4) -0.005(3)
F9_24 0.034(3) 0.050(3) 0.178(8) 0.019(4) 0.032(4) 0.000(2)
O1_25 0.028(2) 0.025(2) 0.029(2) 0.001(2) 0.0012(19) -0.001(2)
C1_25 0.022(3) 0.031(3) 0.029(3) -0.003(2) -0.003(3) -0.006(2)
C2_25 0.029(3) 0.062(4) 0.041(3) 0.017(3) -0.003(3) -0.002(3)
F1_25 0.047(3) 0.057(3) 0.070(4) 0.025(3) -0.003(3) 0.014(3)
F2_25 0.033(2) 0.099(4) 0.066(3) -0.003(3) -0.012(2) -0.024(3)
F3_25 0.055(3) 0.110(5) 0.023(2) -0.002(2) -0.0054(19) -0.014(3)
C3_25 0.050(4) 0.030(3) 0.055(4) -0.011(3) 0.008(3) -0.001(3)
F4_25 0.049(3) 0.030(2) 0.094(4) 0.011(2) 0.004(2) 0.010(2)
F5_25 0.069(3) 0.055(3) 0.073(4) -0.040(3) 0.018(3) -0.008(3)
F6_25 0.066(3) 0.032(2) 0.091(4) -0.002(2) 0.021(3) -0.019(2)
C4_25 0.034(4) 0.039(3) 0.029(3) -0.001(3) 0.011(3) 0.001(3)
F7_25 0.045(3) 0.057(3) 0.034(2) 0.015(2) 0.0054(19) -0.001(2)
F8_25 0.033(3) 0.065(4) 0.040(3) 0.018(3) 0.014(2) 0.005(2)
F9_25 0.085(4) 0.030(2) 0.046(3) -0.0060(19) 0.023(3) 0.002(2)
O1_26 0.030(4) 0.053(3) 0.0229(16) 0.0064(19) -0.002(2) -0.007(3)
C1_26 0.038(3) 0.035(3) 0.018(3) 0.003(3) 0.001(3) -0.002(3)
C2_26 0.053(4) 0.047(4) 0.040(4) -0.014(3) -0.009(3) 0.007(3)
F1_26 0.061(3) 0.054(4) 0.080(4) -0.020(3) 0.011(3) 0.011(3)
F2_26 0.092(4) 0.103(6) 0.035(4) -0.027(4) -0.011(4) 0.005(4)
F3_26 0.054(4) 0.036(3) 0.093(4) -0.010(3) -0.002(4) -0.002(2)
C3_26 0.036(3) 0.042(4) 0.035(4) -0.003(3) -0.003(3) 0.001(3)
F4_26 0.052(3) 0.056(4) 0.068(5) -0.020(3) 0.006(4) 0.009(3)
F5_26 0.027(3) 0.068(4) 0.050(3) 0.014(3) -0.001(2) -0.009(3)
F6_26 0.043(3) 0.062(4) 0.059(3) 0.006(3) -0.022(2) 0.000(3)
C4_26 0.044(4) 0.040(4) 0.040(4) 0.015(3) 0.002(3) -0.003(3)
F7_26 0.077(4) 0.034(3) 0.078(4) 0.002(3) 0.011(3) -0.007(3)
F8_26 0.075(4) 0.098(5) 0.078(4) 0.066(4) -0.022(4) -0.011(4)
F9_26 0.055(4) 0.085(4) 0.044(4) 0.023(3) 0.017(3) -0.005(3)
C1_27 0.057(3) 0.032(2) 0.022(2) -0.0100(17) 0.013(2) -0.005(2)
C2_27 0.034(2) 0.050(3) 0.029(2) -0.022(2) 0.0114(19) -0.011(2)
C3_27 0.028(2) 0.056(3) 0.031(2) -0.018(2) -0.0016(19) 0.008(2)
C4_27 0.044(3) 0.027(2) 0.030(2) -0.0054(17) 0.0039(19) 0.0139(19)
C5_27 0.031(2) 0.0232(19) 0.0252(19) -0.0081(15) 0.0069(17) 0.0009(17)
C6_27 0.034(2) 0.0270(19) 0.0201(18) -0.0069(15) 0.0036(17) 0.0033(17)
C7_27 0.116(6) 0.031(3) 0.037(3) 0.000(2) 0.025(3) -0.017(3)
C8_27 0.055(4) 0.081(4) 0.064(4) -0.039(3) 0.033(3) -0.035(3)
C9_27 0.045(3) 0.092(5) 0.056(4) -0.033(3) -0.018(3) 0.028(3)
C10_27 0.085(4) 0.034(3) 0.039(3) -0.001(2) -0.006(3) 0.021(3)
C11_27 0.049(3) 0.029(2) 0.041(3) -0.0098(19) 0.005(2) -0.009(2)
C12_27 0.062(4) 0.051(3) 0.027(2) -0.007(2) -0.009(2) 0.014(3)
C1_28 0.032(2) 0.032(2) 0.071(4) 0.031(2) -0.015(3) -0.004(2)
C2_28 0.029(2) 0.058(3) 0.028(2) 0.017(2) -0.0030(19) 0.009(2)
C3_28 0.034(2) 0.036(2) 0.026(2) 0.0014(17) -0.0131(18) 0.0046(19)
C4_28 0.027(2) 0.036(2) 0.031(2) 0.0123(18) -0.0087(18) -0.0011(18)
C5_28 0.033(2) 0.043(2) 0.033(2) -0.0002(19) -0.0068(19) 0.015(2)
C6_28 0.043(3) 0.027(2) 0.057(3) -0.002(2) -0.024(3) 0.005(2)
C7_28 0.054(4) 0.078(5) 0.140(8) 0.071(5) -0.029(4) -0.028(4)
C8_28 0.052(4) 0.129(7) 0.044(3) 0.027(4) 0.012(3) 0.030(4)
C9_28 0.074(4) 0.052(3) 0.050(3) -0.021(3) -0.028(3) 0.020(3)
C10_28 0.027(3) 0.054(3) 0.091(5) 0.034(3) -0.005(3) -0.001(2)
C11_28 0.060(4) 0.118(6) 0.038(3) -0.008(3) 0.001(3) 0.042(4)
C12_28 0.094(5) 0.035(3) 0.119(7) -0.022(3) -0.069(5) 0.019(3)
O1_29 0.036(8) 0.033(5) 0.065(7) 0.006(5) -0.008(8) 0.005(5)
C1_29 0.047(6) 0.033(5) 0.045(6) -0.003(5) 0.008(5) 0.003(4)
C2_29 0.065(7) 0.036(6) 0.069(7) -0.016(6) -0.012(6) -0.009(5)
F1_29 0.088(8) 0.070(7) 0.071(6) -0.022(6) -0.010(5) -0.010(6)
F2_29 0.066(7) 0.053(6) 0.122(11) 0.015(7) 0.002(7) -0.021(5)
F3_29 0.040(5) 0.057(5) 0.075(7) 0.002(5) -0.003(4) 0.005(4)
C3_29 0.063(8) 0.038(7) 0.050(6) 0.008(6) 0.004(5) 0.005(6)
F4_29 0.061(6) 0.160(13) 0.046(6) -0.009(7) 0.001(5) -0.005(7)
F5_29 0.075(7) 0.055(6) 0.059(7) 0.011(5) 0.018(6) 0.030(6)
F6_29 0.094(7) 0.034(6) 0.105(7) 0.011(6) 0.044(6) -0.006(6)
C4_29 0.055(7) 0.039(6) 0.058(7) -0.014(5) 0.005(5) 0.002(5)
F7_29 0.060(6) 0.066(7) 0.074(6) 0.009(5) 0.006(5) 0.026(5)
F8_29 0.083(10) 0.053(6) 0.119(9) -0.045(6) 0.021(7) -0.003(5)
F9_29 0.063(8) 0.093(7) 0.044(6) -0.006(5) 0.015(6) 0.021(7)
O1_30 0.019(6) 0.025(7) 0.031(7) -0.007(5) 0.001(5) -0.003(5)
C1_30 0.018(5) 0.033(5) 0.025(5) -0.004(4) 0.001(4) 0.001(4)
C2_30 0.034(5) 0.044(5) 0.041(5) 0.009(4) 0.002(4) 0.015(4)
F1_30 0.038(4) 0.069(5) 0.056(4) -0.001(4) -0.013(3) 0.015(4)
F2_30 0.057(5) 0.041(4) 0.062(9) 0.003(5) 0.013(6) 0.024(4)
F3_30 0.051(5) 0.043(5) 0.051(5) 0.017(5) 0.016(4) 0.015(4)
C3_30 0.030(4) 0.037(5) 0.033(4) -0.006(3) 0.004(3) 0.001(3)
F4_30 0.039(4) 0.045(5) 0.033(4) -0.020(3) -0.015(4) 0.005(3)
F5_30 0.034(4) 0.034(4) 0.044(5) -0.016(3) 0.000(3) -0.008(3)
F6_30 0.047(4) 0.048(6) 0.038(5) -0.011(4) 0.009(3) 0.005(4)
C4_30 0.031(4) 0.029(4) 0.045(5) -0.006(3) 0.008(4) 0.001(3)
F7_30 0.057(5) 0.044(4) 0.048(5) 0.017(4) 0.024(4) 0.004(4)
F8_30 0.022(4) 0.042(4) 0.045(6) -0.004(4) 0.009(4) 0.001(3)
F9_30 0.037(5) 0.043(5) 0.066(6) -0.019(5) 0.001(5) -0.015(5)
O1_31 0.030(4) 0.012(4) 0.034(5) -0.003(4) 0.005(4) -0.004(4)
C1_31 0.029(5) 0.042(6) 0.035(6) -0.001(4) 0.003(5) 0.000(5)
C2_31 0.040(6) 0.058(7) 0.069(7) -0.013(6) 0.001(6) -0.011(6)
F1_31 0.065(5) 0.050(5) 0.090(6) -0.008(5) 0.006(5) -0.007(4)
F2_31 0.034(5) 0.083(9) 0.121(11) -0.015(8) -0.013(6) -0.024(5)
F3_31 0.065(7) 0.079(8) 0.051(5) -0.035(5) -0.018(5) -0.001(6)
C3_31 0.055(7) 0.055(7) 0.055(7) 0.009(5) -0.010(6) 0.016(6)
F4_31 0.081(8) 0.059(6) 0.115(10) -0.016(6) -0.003(7) 0.027(6)
F5_31 0.072(6) 0.072(7) 0.055(6) 0.028(5) -0.009(5) 0.002(6)
F6_31 0.052(5) 0.084(7) 0.068(6) 0.013(5) -0.010(4) 0.023(5)
C4_31 0.032(6) 0.081(9) 0.045(7) 0.006(6) 0.003(5) 0.010(6)
F7_31 0.045(6) 0.134(11) 0.028(5) -0.027(6) 0.008(4) 0.013(7)
F8_31 0.032(5) 0.100(9) 0.057(8) 0.012(7) 0.017(5) 0.007(6)
F9_31 0.077(9) 0.118(9) 0.087(10) 0.065(9) 0.031(8) 0.008(8)
C1_32 0.026(2) 0.036(2) 0.0237(19) 0.0075(16) -0.0032(16) -0.0037(17)
C2_32 0.031(2) 0.029(2) 0.035(2) 0.0054(16) -0.0045(18) 0.0001(17)
C3_32 0.047(3) 0.041(3) 0.044(3) 0.006(2) 0.010(2) -0.008(2)
C4_32 0.056(3) 0.054(3) 0.046(3) -0.005(2) 0.022(3) -0.010(3)
C5_32 0.065(4) 0.052(3) 0.039(3) -0.010(2) 0.016(3) -0.011(3)
C6_32 0.046(3) 0.039(2) 0.033(2) -0.0029(19) 0.002(2) -0.012(2)
F1_32 0.0326(14) 0.0390(14) 0.0411(15) -0.0007(12) 0.0114(12) -0.0090(12)
F2_32 0.0350(14) 0.0297(13) 0.0451(15) 0.0024(11) 0.0081(12) -0.0021(11)
O1_33 0.063(11) 0.034(7) 0.047(9) 0.025(7) -0.020(8) -0.011(6)
C1_33 0.056(6) 0.026(6) 0.031(6) 0.014(5) -0.008(5) -0.011(5)
C2_33 0.058(7) 0.039(7) 0.038(6) 0.003(5) -0.002(6) -0.014(5)
F1_33 0.082(7) 0.043(5) 0.040(4) -0.012(3) -0.019(4) -0.001(4)
F2_33 0.074(7) 0.036(5) 0.072(8) 0.006(5) 0.018(7) -0.027(5)
F3_33 0.056(5) 0.055(5) 0.073(8) 0.001(5) 0.005(5) -0.010(4)
C3_33 0.092(8) 0.041(7) 0.040(6) 0.005(6) -0.015(6) -0.013(6)
F4_33 0.090(7) 0.053(5) 0.070(5) 0.001(5) -0.035(6) -0.016(5)
F5_33 0.111(7) 0.054(6) 0.040(5) 0.006(4) 0.017(5) -0.016(5)
F6_33 0.107(11) 0.052(5) 0.040(6) 0.017(4) -0.002(8) -0.002(6)
C4_33 0.057(7) 0.041(7) 0.072(7) 0.013(7) 0.003(6) -0.005(6)
F7_33 0.060(5) 0.069(6) 0.120(8) 0.011(6) -0.014(6) -0.011(5)
F8_33 0.062(8) 0.031(5) 0.090(10) 0.016(5) -0.001(7) 0.006(4)
F9_33 0.084(7) 0.051(6) 0.080(5) 0.007(5) 0.020(5) 0.004(5)
O1_34 0.071(17) 0.027(10) 0.030(15) -0.006(11) 0.000(15) 0.002(10)
C1_34 0.067(8) 0.028(9) 0.043(9) -0.008(8) 0.008(7) 0.003(8)
C2_34 0.064(10) 0.034(11) 0.044(10) -0.008(8) 0.009(9) -0.001(9)
F1_34 0.068(10) 0.034(8) 0.039(9) -0.005(8) 0.005(10) -0.011(8)
F2_34 0.072(10) 0.035(8) 0.049(9) -0.012(8) 0.013(9) -0.007(9)
F3_34 0.062(8) 0.063(10) 0.056(10) -0.011(10) 0.010(8) 0.001(8)
C3_34 0.081(12) 0.035(11) 0.048(12) -0.011(9) 0.005(9) 0.018(8)
F4_34 0.113(10) 0.033(9) 0.051(8) -0.006(8) 0.012(9) 0.010(9)
F5_34 0.083(9) 0.053(10) 0.053(10) -0.007(9) -0.004(8) 0.015(9)
F6_34 0.099(10) 0.034(8) 0.065(10) -0.009(8) 0.010(9) 0.024(8)
C4_34 0.069(10) 0.041(10) 0.060(12) -0.009(10) 0.010(9) -0.006(9)
F7_34 0.082(9) 0.046(10) 0.064(8) -0.014(8) 0.019(8) -0.002(10)
F8_34 0.095(10) 0.042(8) 0.061(10) -0.015(8) 0.022(10) -0.016(8)
F9_34 0.063(9) 0.052(10) 0.070(9) -0.009(9) 0.002(9) -0.007(9)
O1_36 0.098(14) 0.026(8) 0.034(11) -0.010(8) -0.002(11) 0.002(9)
C1_36 0.065(9) 0.029(8) 0.037(9) -0.016(7) -0.017(7) 0.004(8)
C2_36 0.089(13) 0.068(13) 0.063(12) 0.001(8) 0.014(11) 0.041(12)
F1_36 0.065(15) 0.076(13) 0.059(14) 0.019(11) 0.016(12) 0.017(12)
F2_36 0.19(3) 0.072(13) 0.045(12) -0.003(11) 0.010(16) 0.052(16)
F3_36 0.079(12) 0.079(18) 0.14(2) 0.001(16) 0.017(12) 0.055(13)
C3_36 0.066(10) 0.042(9) 0.055(10) -0.001(7) -0.013(7) 0.012(8)
F4_36 0.101(13) 0.035(12) 0.074(14) -0.007(9) 0.011(12) -0.007(11)
F5_36 0.047(8) 0.104(9) 0.057(10) -0.018(9) -0.010(8) 0.017(8)
F6_36 0.072(10) 0.041(7) 0.058(9) 0.011(7) -0.005(8) 0.027(8)
C4_36 0.071(11) 0.055(11) 0.068(13) -0.002(10) -0.032(9) 0.003(10)
F7_36 0.063(12) 0.073(17) 0.078(12) 0.016(13) -0.022(11) 0.009(13)
F8_36 0.09(2) 0.062(11) 0.15(3) -0.029(12) -0.03(2) -0.020(12)
F9_36 0.097(9) 0.097(9) 0.046(9) -0.016(8) -0.033(8) 0.053(9)
O1_37 0.042(9) 0.047(14) 0.030(11) -0.018(10) 0.005(9) -0.016(8)
C1_37 0.035(9) 0.068(10) 0.043(8) 0.016(7) 0.000(7) -0.002(7)
C2_37 0.046(10) 0.062(10) 0.043(9) 0.017(7) 0.016(8) 0.000(7)
F1_37 0.062(7) 0.083(6) 0.050(6) 0.000(6) -0.003(7) 0.003(6)
F2_37 0.060(11) 0.14(2) 0.090(18) 0.048(17) 0.036(12) -0.009(10)
F3_37 0.066(8) 0.064(8) 0.070(9) 0.022(7) -0.012(8) 0.002(7)
C3_37 0.099(15) 0.100(13) 0.093(13) 0.045(12) -0.039(14) -0.069(13)
F4_37 0.19(3) 0.12(2) 0.071(12) 0.024(12) -0.067(15) -0.05(2)
F5_37 0.14(3) 0.107(15) 0.13(3) 0.059(18) -0.07(2) -0.086(16)
F6_37 0.095(15) 0.21(3) 0.16(3) 0.07(3) -0.070(17) -0.050(17)
C4_37 0.077(13) 0.089(11) 0.087(10) 0.017(10) -0.013(9) 0.028(9)
F7_37 0.061(9) 0.062(10) 0.090(8) 0.044(8) -0.010(7) -0.005(9)
F8_37 0.105(17) 0.13(2) 0.082(15) 0.013(17) -0.004(14) 0.083(15)
F9_37 0.17(2) 0.097(13) 0.12(2) -0.006(17) -0.036(19) 0.007(15)
O1_38 0.033(6) 0.044(7) 0.006(4) -0.012(4) -0.006(3) 0.005(5)
C1_38 0.030(6) 0.030(6) 0.066(6) 0.008(5) -0.005(6) 0.000(5)
C2_38 0.046(6) 0.048(7) 0.073(7) 0.007(6) -0.007(6) -0.001(6)
F1_38 0.064(7) 0.070(7) 0.083(8) -0.013(7) -0.017(6) 0.014(6)
F2_38 0.035(5) 0.069(8) 0.113(8) 0.023(7) -0.023(5) -0.002(5)
F3_38 0.062(6) 0.070(7) 0.073(7) 0.026(6) 0.016(6) 0.007(5)
C3_38 0.054(7) 0.042(6) 0.076(7) -0.005(6) -0.019(7) 0.013(5)
F4_38 0.093(10) 0.125(12) 0.077(6) -0.031(7) -0.018(6) 0.031(9)
F5_38 0.066(5) 0.047(5) 0.111(8) -0.008(6) -0.022(7) -0.005(4)
F6_38 0.061(6) 0.056(6) 0.132(10) 0.010(7) -0.013(6) 0.031(5)
C4_38 0.027(6) 0.078(8) 0.093(8) 0.049(7) -0.015(6) -0.005(6)
F7_38 0.088(7) 0.084(9) 0.087(8) 0.051(6) -0.022(7) 0.002(8)
F8_38 0.034(6) 0.148(9) 0.150(11) 0.089(8) 0.016(6) 0.007(6)
F9_38 0.077(8) 0.068(6) 0.135(10) 0.052(6) -0.041(7) -0.039(5)
O1_12 0.102(13) 0.063(9) 0.041(6) -0.021(6) 0.030(7) 0.002(10)
C1_12 0.072(7) 0.037(6) 0.035(7) -0.011(6) 0.013(6) 0.006(5)
C2_12 0.075(6) 0.059(7) 0.079(6) -0.006(6) 0.014(6) -0.019(6)
F1_12 0.075(7) 0.061(7) 0.108(9) -0.013(6) 0.017(7) -0.012(6)
F2_12 0.125(12) 0.110(8) 0.062(5) 0.010(6) 0.039(6) -0.018(9)
F3_12 0.071(7) 0.088(10) 0.202(17) -0.045(10) 0.019(9) -0.015(6)
C3_12 0.076(8) 0.041(6) 0.042(6) -0.010(6) 0.009(7) -0.004(6)
F4_12 0.123(10) 0.067(8) 0.119(11) -0.050(8) 0.050(10) -0.055(8)
F5_12 0.121(9) 0.045(7) 0.066(6) -0.002(6) -0.008(8) 0.033(7)
F6_12 0.079(8) 0.078(8) 0.051(5) -0.040(6) -0.004(6) 0.010(7)
C4_12 0.090(8) 0.059(8) 0.117(11) -0.002(9) -0.013(8) 0.014(8)
F7_12 0.087(7) 0.112(8) 0.121(9) -0.039(9) -0.007(7) 0.028(6)
F8_12 0.075(8) 0.122(8) 0.092(7) 0.002(7) -0.026(6) 0.029(7)
F9_12 0.117(10) 0.053(6) 0.136(8) -0.010(6) -0.085(9) 0.030(6)
O1_35 0.030(4) 0.053(3) 0.0229(16) 0.0064(19) -0.002(2) -0.007(3)
C1_35 0.039(7) 0.044(7) 0.024(7) -0.001(7) -0.004(5) 0.000(6)
C2_35 0.052(10) 0.059(9) 0.026(7) -0.001(9) 0.001(7) 0.005(7)
F1_35 0.059(10) 0.077(8) 0.045(10) 0.026(8) 0.012(9) 0.002(8)
F2_35 0.091(9) 0.097(12) 0.033(8) -0.014(10) -0.018(8) 0.003(9)
F3_35 0.060(7) 0.057(8) 0.059(8) -0.016(8) 0.006(7) 0.009(7)
C3_35 0.037(7) 0.051(7) 0.052(7) 0.001(7) -0.009(6) 0.000(6)
F4_35 0.025(9) 0.067(10) 0.054(7) 0.012(8) -0.005(7) 0.000(9)
F5_35 0.050(10) 0.044(7) 0.081(9) -0.002(8) -0.004(10) -0.003(7)
F6_35 0.040(6) 0.061(8) 0.054(7) 0.002(7) -0.012(7) 0.002(6)
C4_35 0.059(11) 0.045(8) 0.052(13) 0.005(9) 0.004(8) 0.009(7)
F7_35 0.054(7) 0.061(8) 0.062(8) -0.010(7) 0.004(7) 0.012(7)
F8_35 0.11(3) 0.07(2) 0.064(13) 0.024(18) -0.015(13) 0.01(2)
F9_35 0.069(6) 0.034(6) 0.059(7) 0.007(7) 0.006(7) 0.002(6)
O1_39 0.030(4) 0.053(3) 0.0229(16) 0.0064(19) -0.002(2) -0.007(3)
C1_39 0.040(5) 0.042(6) 0.016(5) 0.000(4) -0.002(4) 0.000(4)
C2_39 0.039(6) 0.063(8) 0.023(6) 0.006(5) -0.002(5) -0.002(5)
F1_39 0.040(4) 0.059(5) 0.049(5) 0.005(4) -0.007(4) 0.002(4)
F2_39 0.053(6) 0.070(7) 0.030(4) 0.005(4) -0.013(4) 0.006(5)
F3_39 0.051(6) 0.065(6) 0.050(6) -0.010(5) 0.005(5) 0.010(6)
C3_39 0.062(5) 0.034(6) 0.056(6) 0.007(5) 0.010(5) -0.001(5)
F4_39 0.056(5) 0.055(6) 0.043(6) 0.015(5) 0.009(5) -0.015(5)
F5_39 0.073(6) 0.026(4) 0.048(5) 0.003(4) -0.006(5) 0.006(4)
F6_39 0.071(6) 0.041(5) 0.044(5) 0.007(4) 0.010(5) 0.006(5)
C4_39 0.051(6) 0.054(7) 0.024(5) -0.010(5) -0.005(5) 0.000(5)
F7_39 0.056(5) 0.058(6) 0.051(5) -0.015(5) 0.004(4) 0.014(5)
F8_39 0.075(8) 0.074(7) 0.022(4) 0.001(4) -0.002(5) 0.008(6)
F9_39 0.079(5) 0.066(5) 0.050(7) -0.022(6) -0.004(6) -0.012(5)
O1_40 0.042(15) 0.037(9) 0.056(15) -0.005(9) -0.019(13) 0.002(9)
C1_40 0.048(7) 0.036(9) 0.046(8) 0.000(8) -0.009(6) -0.004(8)
C2_40 0.062(9) 0.044(11) 0.052(10) -0.009(9) 0.001(7) -0.004(9)
F1_40 0.049(6) 0.043(7) 0.071(7) -0.007(7) 0.003(7) 0.000(6)
F2_40 0.12(3) 0.066(13) 0.09(2) -0.044(14) -0.01(2) 0.002(15)
F3_40 0.07(2) 0.12(2) 0.085(17) 0.039(19) 0.012(12) -0.003(19)
C3_40 0.059(7) 0.056(8) 0.078(8) -0.018(8) -0.026(7) -0.007(7)
F4_40 0.055(7) 0.043(8) 0.094(10) -0.011(9) -0.019(8) -0.010(7)
F5_40 0.17(3) 0.11(2) 0.051(10) -0.053(12) -0.045(11) 0.01(2)
F6_40 0.11(3) 0.056(9) 0.14(3) -0.051(13) 0.00(2) -0.027(11)
C4_40 0.065(7) 0.071(8) 0.050(7) 0.019(7) -0.002(6) 0.020(7)
F7_40 0.065(7) 0.062(7) 0.050(7) 0.008(7) 0.002(6) 0.012(6)
F8_40 0.11(3) 0.065(12) 0.13(3) 0.024(11) 0.03(2) 0.037(14)
F9_40 0.067(8) 0.093(10) 0.057(8) 0.028(9) -0.020(8) 0.023(8)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 F1 2.327(3) . ?
Sr1 F2_17 2.639(3) . ?
Sr1 F1_16 2.658(3) . ?
Sr1 F2_15 2.660(3) . ?
Sr1 F1_15 2.663(3) . ?
Sr1 F2_16 2.667(3) . ?
Sr1 F1_17 2.704(3) . ?
Sr1 C4_27 2.985(4) . ?
Sr1 C5_27 3.000(4) . ?
Sr1 C6_27 3.009(4) . ?
Sr1 C1_27 3.013(4) . ?
Sr1 C3_27 3.015(5) . ?
F2 Al6 1.7712(11) . ?
F2 Al6 1.7712(11) 2_766 ?
F4 Al4 1.7761(12) 2_565 ?
F4 Al4 1.7761(12) . ?
F3 F3 0.341(10) 2 ?
F3 Al3 1.754(8) . ?
F3 Al3 1.769(8) 2 ?
F1 Al1 1.693(3) . ?
F5 Al2 1.7703(12) 2_756 ?
F5 Al2 1.7703(12) . ?
Sr2 F6 2.342(2) . ?
Sr2 F2_13 2.624(2) . ?
Sr2 F1_14 2.644(3) . ?
Sr2 F1_32 2.655(3) . ?
Sr2 F2_32 2.658(3) . ?
Sr2 F2_14 2.664(3) . ?
Sr2 F1_13 2.683(3) . ?
Sr2 C6_28 2.996(5) . ?
Sr2 C1_28 3.010(4) . ?
Sr2 C2_28 3.016(4) . ?
Sr2 C5_28 3.016(4) . ?
Sr2 C4_28 3.032(4) . ?
Al6 O1_30 1.689(10) . ?
Al6 O1_5 1.699(9) . ?
Al6 O1_6 1.699(3) . ?
Al6 O1_4 1.707(3) . ?
Al2 O1_34 1.686(15) . ?
Al2 O1_1 1.698(3) . ?
Al2 O1_3 1.708(3) . ?
Al2 O1_2 1.709(3) . ?
Al3 O1_40 1.60(3) . ?
Al3 O1_22 1.674(8) . ?
Al3 O1_12 1.689(15) . ?
Al3 O1_21 1.697(6) . ?
Al3 O1_23 1.711(4) . ?
Al3 O1_38 1.739(10) . ?
Al4 O1_10 1.679(3) . ?
Al4 O1_33 1.705(12) . ?
Al4 O1_11 1.709(3) . ?
Al4 O1_9 1.710(7) . ?
Al5 O1_36 1.672(13) . ?
Al5 O1_18 1.691(3) . ?
Al5 O1_19 1.693(5) . ?
Al5 F6 1.710(3) . ?
Al5 O1_20 1.710(4) . ?
Al5 O1_37 1.709(14) . ?
Al1 O1_29 1.642(10) . ?
Al1 O1_31 1.670(8) . ?
Al1 O1_26 1.685(7) . ?
Al1 O1_35 1.692(15) . ?
Al1 O1_24 1.721(6) . ?
Al1 O1_25 1.746(5) . ?
Al1 O1_39 1.776(15) . ?
O1_1 C1_1 1.358(5) . ?
C1_1 C2_1 1.551(6) . ?
C1_1 C3_1 1.558(6) . ?
C1_1 C4_1 1.558(6) . ?
C2_1 F3_1 1.327(5) . ?
C2_1 F2_1 1.329(5) . ?
C2_1 F1_1 1.337(5) . ?
C3_1 F4_1 1.325(5) . ?
C3_1 F6_1 1.336(5) . ?
C3_1 F5_1 1.343(6) . ?
C4_1 F8_1 1.322(5) . ?
C4_1 F7_1 1.332(5) . ?
C4_1 F9_1 1.335(5) . ?
O1_2 C1_2 1.351(5) . ?
C1_2 C4_2 1.547(7) . ?
C1_2 C3_2 1.553(6) . ?
C1_2 C2_2 1.553(6) . ?
C2_2 F3_2 1.328(6) . ?
C2_2 F1_2 1.329(6) . ?
C2_2 F2_2 1.342(6) . ?
C3_2 F4_2 1.315(6) . ?
C3_2 F6_2 1.326(6) . ?
C3_2 F5_2 1.363(7) . ?
C4_2 F9_2 1.317(6) . ?
C4_2 F7_2 1.328(7) . ?
C4_2 F8_2 1.338(6) . ?
O1_3 C1_3 1.363(5) . ?
C1_3 C4_3 1.550(7) . ?
C1_3 C3_3 1.555(7) . ?
C1_3 C2_3 1.570(6) . ?
C2_3 F2_3 1.326(5) . ?
C2_3 F3_3 1.325(6) . ?
C2_3 F1_3 1.331(6) . ?
C3_3 F5_3 1.320(6) . ?
C3_3 F6_3 1.329(6) . ?
C3_3 F4_3 1.336(6) . ?
C4_3 F8_3 1.326(6) . ?
C4_3 F7_3 1.328(7) . ?
C4_3 F9_3 1.336(6) . ?
O1_4 C1_4 1.355(5) . ?
C1_4 C3_4 1.542(6) . ?
C1_4 C2_4 1.553(5) . ?
C1_4 C4_4 1.557(6) . ?
C2_4 F3_4 1.326(4) . ?
C2_4 F1_4 1.331(5) . ?
C2_4 F2_4 1.339(5) . ?
C3_4 F4_4 1.324(6) . ?
C3_4 F6_4 1.328(6) . ?
C3_4 F5_4 1.343(7) . ?
C4_4 F9_4 1.313(6) . ?
C4_4 F7_4 1.331(6) . ?
C4_4 F8_4 1.343(5) . ?
O1_5 C1_5 1.364(9) . ?
C1_5 C4_5 1.547(9) . ?
C1_5 C2_5 1.550(9) . ?
C1_5 C3_5 1.552(9) . ?
C2_5 F1_5 1.315(9) . ?
C2_5 F3_5 1.329(11) . ?
C2_5 F2_5 1.338(10) . ?
C3_5 F6_5 1.319(11) . ?
C3_5 F5_5 1.329(9) . ?
C3_5 F4_5 1.341(11) . ?
C4_5 F9_5 1.327(11) . ?
C4_5 F8_5 1.332(9) . ?
C4_5 F7_5 1.333(9) . ?
O1_6 C1_6 1.358(4) . ?
C1_6 C3_6 1.551(5) . ?
C1_6 C4_6 1.552(5) . ?
C1_6 C2_6 1.555(5) . ?
C2_6 F2_6 1.320(5) . ?
C2_6 F1_6 1.324(5) . ?
C2_6 F3_6 1.341(5) . ?
C3_6 F4_6 1.326(5) . ?
C3_6 F5_6 1.327(5) . ?
C3_6 F6_6 1.333(4) . ?
C4_6 F9_6 1.325(5) . ?
C4_6 F8_6 1.331(5) . ?
C4_6 F7_6 1.341(6) . ?
O1_9 C1_9 1.357(9) . ?
C1_9 C3_9 1.533(9) . ?
C1_9 C2_9 1.556(9) . ?
C1_9 C4_9 1.557(9) . ?
C2_9 F3_9 1.321(9) . ?
C2_9 F1_9 1.333(9) . ?
C2_9 F2_9 1.348(9) . ?
C3_9 F4_9 1.325(9) . ?
C3_9 F6_9 1.332(10) . ?
C3_9 F5_9 1.342(9) . ?
C4_9 F9_9 1.332(9) . ?
C4_9 F7_9 1.333(9) . ?
C4_9 F8_9 1.335(10) . ?
O1_10 C1_10 1.366(5) . ?
C1_10 C2_10 1.541(6) . ?
C1_10 C4_10 1.543(6) . ?
C1_10 C3_10 1.557(6) . ?
C2_10 F3_10 1.324(6) . ?
C2_10 F2_10 1.334(7) . ?
C2_10 F1_10 1.344(6) . ?
C3_10 F6_10 1.317(6) . ?
C3_10 F5_10 1.323(5) . ?
C3_10 F4_10 1.323(5) . ?
C4_10 F7_10 1.322(6) . ?
C4_10 F8_10 1.324(6) . ?
C4_10 F9_10 1.339(6) . ?
O1_11 C1_11 1.361(5) . ?
C1_11 C2_11 1.549(7) . ?
C1_11 C4_11 1.552(6) . ?
C1_11 C3_11 1.565(6) . ?
C2_11 F3_11 1.334(6) . ?
C2_11 F1_11 1.338(6) . ?
C2_11 F2_11 1.339(6) . ?
C3_11 F4_11 1.325(6) . ?
C3_11 F6_11 1.334(6) . ?
C3_11 F5_11 1.341(6) . ?
C4_11 F9_11 1.320(6) . ?
C4_11 F8_11 1.333(6) . ?
C4_11 F7_11 1.350(6) . ?
C1_13 C6_13 1.346(6) . ?
C1_13 C2_13 1.374(6) . ?
C1_13 F1_13 1.379(4) . ?
C2_13 C3_13 1.364(6) . ?
C2_13 F2_13 1.373(4) . ?
C3_13 C4_13 1.369(6) . ?
C4_13 C5_13 1.377(6) . ?
C5_13 C6_13 1.392(6) . ?
C1_14 C2_14 1.356(6) . ?
C1_14 C6_14 1.372(6) . ?
C1_14 F1_14 1.384(5) . ?
C2_14 C3_14 1.362(6) . ?
C2_14 F2_14 1.376(5) . ?
C3_14 C4_14 1.385(7) . ?
C4_14 C5_14 1.362(8) . ?
C5_14 C6_14 1.379(7) . ?
C1_15 C6_15 1.364(6) . ?
C1_15 F1_15 1.369(5) . ?
C1_15 C2_15 1.372(6) . ?
C2_15 C3_15 1.359(6) . ?
C2_15 F2_15 1.373(4) . ?
C3_15 C4_15 1.393(6) . ?
C4_15 C5_15 1.376(7) . ?
C5_15 C6_15 1.386(7) . ?
C1_16 F1_16 1.368(4) . ?
C1_16 C6_16 1.369(6) . ?
C1_16 C2_16 1.376(6) . ?
C2_16 C3_16 1.365(5) . ?
C2_16 F2_16 1.371(4) . ?
C3_16 C4_16 1.385(6) . ?
C4_16 C5_16 1.383(6) . ?
C5_16 C6_16 1.386(6) . ?
C1_17 C2_17 1.357(6) . ?
C1_17 C6_17 1.382(6) . ?
C1_17 F1_17 1.393(5) . ?
C2_17 C3_17 1.373(6) . ?
C2_17 F2_17 1.383(5) . ?
C3_17 C4_17 1.377(6) . ?
C4_17 C5_17 1.386(7) . ?
C5_17 C6_17 1.383(6) . ?
O1_18 C1_18 1.349(5) . ?
C1_18 C4_18 1.528(7) . ?
C1_18 C3_18 1.543(7) . ?
C1_18 C2_18 1.567(6) . ?
C2_18 F3_18 1.312(6) . ?
C2_18 F1_18 1.336(6) . ?
C2_18 F2_18 1.339(6) . ?
C3_18 F6_18 1.319(6) . ?
C3_18 F5_18 1.325(7) . ?
C3_18 F4_18 1.342(6) . ?
C4_18 F8_18 1.328(6) . ?
C4_18 F9_18 1.332(7) . ?
C4_18 F7_18 1.348(7) . ?
O1_19 C1_19 1.335(6) . ?
C1_19 C4_19 1.546(7) . ?
C1_19 C3_19 1.551(7) . ?
C1_19 C2_19 1.553(7) . ?
C2_19 F1_19 1.324(7) . ?
C2_19 F2_19 1.338(7) . ?
C2_19 F3_19 1.356(7) . ?
C3_19 F6_19 1.329(6) . ?
C3_19 F4_19 1.330(7) . ?
C3_19 F5_19 1.347(7) . ?
C4_19 F8_19 1.301(7) . ?
C4_19 F7_19 1.343(8) . ?
C4_19 F9_19 1.347(6) . ?
O1_20 C1_20 1.350(6) . ?
C1_20 C3_20 1.547(6) . ?
C1_20 C4_20 1.548(7) . ?
C1_20 C2_20 1.550(7) . ?
C2_20 F3_20 1.310(7) . ?
C2_20 F1_20 1.327(7) . ?
C2_20 F2_20 1.334(6) . ?
C3_20 F4_20 1.320(6) . ?
C3_20 F5_20 1.320(6) . ?
C3_20 F6_20 1.358(6) . ?
C4_20 F7_20 1.319(6) . ?
C4_20 F8_20 1.326(6) . ?
C4_20 F9_20 1.339(6) . ?
O1_21 C1_21 1.361(8) . ?
C1_21 C3_21 1.544(8) . ?
C1_21 C2_21 1.545(9) . ?
C1_21 C4_21 1.555(9) . ?
C2_21 F2_21 1.260(8) . ?
C2_21 F1_21 1.321(8) . ?
C2_21 F3_21 1.329(8) . ?
C3_21 F6_21 1.311(9) . ?
C3_21 F4_21 1.315(10) . ?
C3_21 F5_21 1.342(10) . ?
C4_21 F9_21 1.297(9) . ?
C4_21 F8_21 1.319(10) . ?
C4_21 F7_21 1.325(9) . ?
O1_22 C1_22 1.341(9) . ?
C1_22 C3_22 1.532(9) . ?
C1_22 C4_22 1.544(10) . ?
C1_22 C2_22 1.548(10) . ?
C2_22 F3_22 1.306(11) . ?
C2_22 F1_22 1.336(9) . ?
C2_22 F2_22 1.342(11) . ?
C3_22 F5_22 1.314(9) . ?
C3_22 F6_22 1.319(11) . ?
C3_22 F4_22 1.325(9) . ?
C4_22 F7_22 1.322(10) . ?
C4_22 F8_22 1.329(11) . ?
C4_22 F9_22 1.351(10) . ?
O1_23 C1_23 1.346(5) . ?
C1_23 C4_23 1.539(7) . ?
C1_23 C3_23 1.553(7) . ?
C1_23 C2_23 1.558(7) . ?
C2_23 F2_23 1.317(6) . ?
C2_23 F3_23 1.328(7) . ?
C2_23 F1_23 1.338(7) . ?
C3_23 F5_23 1.302(7) . ?
C3_23 F4_23 1.322(7) . ?
C3_23 F6_23 1.337(6) . ?
C4_23 F9_23 1.329(7) . ?
C4_23 F7_23 1.335(7) . ?
C4_23 F8_23 1.344(7) . ?
O1_24 C1_24 1.367(8) . ?
C1_24 C4_24 1.552(9) . ?
C1_24 C2_24 1.555(9) . ?
C1_24 C3_24 1.567(8) . ?
C2_24 F3_24 1.303(9) . ?
C2_24 F2_24 1.339(10) . ?
C2_24 F1_24 1.339(8) . ?
C3_24 F5_24 1.304(8) . ?
C3_24 F6_24 1.330(7) . ?
C3_24 F4_24 1.345(7) . ?
C4_24 F9_24 1.296(10) . ?
C4_24 F8_24 1.341(9) . ?
C4_24 F7_24 1.355(10) . ?
O1_25 C1_25 1.356(7) . ?
C1_25 C4_25 1.554(8) . ?
C1_25 C3_25 1.554(8) . ?
C1_25 C2_25 1.562(8) . ?
C2_25 F3_25 1.312(8) . ?
C2_25 F2_25 1.320(8) . ?
C2_25 F1_25 1.347(8) . ?
C3_25 F6_25 1.302(8) . ?
C3_25 F4_25 1.333(8) . ?
C3_25 F5_25 1.346(8) . ?
C4_25 F9_25 1.319(8) . ?
C4_25 F7_25 1.334(8) . ?
C4_25 F8_25 1.344(8) . ?
O1_26 C1_26 1.339(8) . ?
C1_26 C3_26 1.542(9) . ?
C1_26 C4_26 1.550(8) . ?
C1_26 C2_26 1.550(9) . ?
C2_26 F3_26 1.305(9) . ?
C2_26 F1_26 1.312(9) . ?
C2_26 F2_26 1.339(9) . ?
C3_26 F5_26 1.331(9) . ?
C3_26 F4_26 1.333(9) . ?
C3_26 F6_26 1.334(9) . ?
C4_26 F7_26 1.305(9) . ?
C4_26 F8_26 1.327(8) . ?
C4_26 F9_26 1.330(9) . ?
C1_27 C2_27 1.397(8) . ?
C1_27 C6_27 1.408(7) . ?
C1_27 C7_27 1.515(7) . ?
C2_27 C3_27 1.400(8) . ?
C2_27 C8_27 1.532(7) . ?
C3_27 C4_27 1.402(7) . ?
C3_27 C9_27 1.523(7) . ?
C4_27 C5_27 1.410(7) . ?
C4_27 C10_27 1.502(7) . ?
C5_27 C6_27 1.414(6) . ?
C5_27 C11_27 1.508(6) . ?
C6_27 C12_27 1.517(7) . ?
C1_28 C2_28 1.391(8) . ?
C1_28 C6_28 1.391(9) . ?
C1_28 C7_28 1.507(8) . ?
C2_28 C3_28 1.425(7) . ?
C2_28 C8_28 1.491(8) . ?
C3_28 C4_28 1.397(7) . ?
C3_28 C9_28 1.504(7) . ?
C4_28 C5_28 1.401(7) . ?
C4_28 C10_28 1.515(7) . ?
C5_28 C6_28 1.408(8) . ?
C5_28 C11_28 1.500(8) . ?
C6_28 C12_28 1.514(8) . ?
O1_29 C1_29 1.336(12) . ?
C1_29 C3_29 1.542(12) . ?
C1_29 C4_29 1.543(11) . ?
C1_29 C2_29 1.561(11) . ?
C2_29 F2_29 1.310(11) . ?
C2_29 F3_29 1.326(11) . ?
C2_29 F1_29 1.338(12) . ?
F1_29 F5_35 1.75(5) . ?
F3_29 F4_35 1.69(5) . ?
C3_29 F5_29 1.338(12) . ?
C3_29 F4_29 1.340(12) . ?
C3_29 F6_29 1.344(12) . ?
C4_29 F9_29 1.315(12) . ?
C4_29 F7_29 1.329(12) . ?
C4_29 F8_29 1.329(12) . ?
O1_30 C1_30 1.356(11) . ?
C1_30 C3_30 1.533(10) . ?
C1_30 C2_30 1.556(10) . ?
C1_30 C4_30 1.562(10) . ?
C2_30 F1_30 1.329(10) . ?
C2_30 F3_30 1.332(12) . ?
C2_30 F2_30 1.335(11) . ?
C3_30 F5_30 1.317(10) . ?
C3_30 F4_30 1.333(12) . ?
C3_30 F6_30 1.335(10) . ?
C4_30 F7_30 1.325(11) . ?
C4_30 F8_30 1.327(11) . ?
C4_30 F9_30 1.331(12) . ?
O1_31 C1_31 1.350(12) . ?
C1_31 C4_31 1.546(12) . ?
C1_31 C3_31 1.561(11) . ?
C1_31 C2_31 1.566(12) . ?
C2_31 F3_31 1.308(12) . ?
C2_31 F2_31 1.329(11) . ?
C2_31 F1_31 1.340(12) . ?
C3_31 F4_31 1.328(12) . ?
C3_31 F5_31 1.330(12) . ?
C3_31 F6_31 1.335(12) . ?
C4_31 F9_31 1.335(12) . ?
C4_31 F8_31 1.337(12) . ?
C4_31 F7_31 1.342(12) . ?
C1_32 C6_32 1.357(6) . ?
C1_32 F1_32 1.362(5) . ?
C1_32 C2_32 1.375(6) . ?
C2_32 C3_32 1.358(6) . ?
C2_32 F2_32 1.372(5) . ?
C3_32 C4_32 1.388(7) . ?
C4_32 C5_32 1.378(7) . ?
C5_32 C6_32 1.385(7) . ?
O1_33 C1_33 1.351(12) . ?
C1_33 C4_33 1.548(12) . ?
C1_33 C2_33 1.548(12) . ?
C1_33 C3_33 1.552(12) . ?
C2_33 F1_33 1.315(12) . ?
C2_33 F2_33 1.332(12) . ?
C2_33 F3_33 1.345(12) . ?
C3_33 F5_33 1.308(12) . ?
C3_33 F6_33 1.335(12) . ?
C3_33 F4_33 1.341(12) . ?
C4_33 F9_33 1.326(12) . ?
C4_33 F7_33 1.332(12) . ?
C4_33 F8_33 1.340(13) . ?
O1_34 C1_34 1.347(14) . ?
C1_34 C3_34 1.550(13) . ?
C1_34 C2_34 1.551(13) . ?
C1_34 C4_34 1.557(13) . ?
C2_34 F1_34 1.325(14) . ?
C2_34 F3_34 1.328(14) . ?
C2_34 F2_34 1.330(14) . ?
C3_34 F4_34 1.320(14) . ?
C3_34 F6_34 1.330(14) . ?
C3_34 F5_34 1.332(14) . ?
C4_34 F7_34 1.325(14) . ?
C4_34 F8_34 1.326(14) . ?
C4_34 F9_34 1.335(14) . ?
O1_36 C1_36 1.357(13) . ?
C1_36 C4_36 1.549(13) . ?
C1_36 C2_36 1.550(12) . ?
C1_36 C3_36 1.553(13) . ?
C2_36 F1_36 1.326(13) . ?
C2_36 F3_36 1.332(13) . ?
C2_36 F2_36 1.336(13) . ?
F3_36 F9_37 1.67(4) . ?
C3_36 F5_36 1.325(13) . ?
C3_36 F4_36 1.326(13) . ?
C3_36 F6_36 1.327(13) . ?
C4_36 F9_36 1.324(13) . ?
C4_36 F8_36 1.327(13) . ?
C4_36 F7_36 1.338(13) . ?
O1_37 C1_37 1.350(13) . ?
C1_37 C2_37 1.549(12) . ?
C1_37 C4_37 1.558(12) . ?
C1_37 C3_37 1.559(13) . ?
C2_37 F3_37 1.316(13) . ?
C2_37 F2_37 1.326(13) . ?
C2_37 F1_37 1.329(13) . ?
C3_37 F5_37 1.315(13) . ?
C3_37 F4_37 1.336(13) . ?
C3_37 F6_37 1.343(13) . ?
C4_37 F8_37 1.313(14) . ?
C4_37 F9_37 1.315(13) . ?
C4_37 F7_37 1.324(13) . ?
O1_38 C1_38 1.359(12) . ?
C1_38 C3_38 1.541(11) . ?
C1_38 C4_38 1.549(12) . ?
C1_38 C2_38 1.573(12) . ?
C2_38 F3_38 1.320(12) . ?
C2_38 F2_38 1.336(12) . ?
C2_38 F1_38 1.339(12) . ?
C3_38 F4_38 1.319(12) . ?
C3_38 F6_38 1.323(13) . ?
C3_38 F5_38 1.338(12) . ?
C4_38 F9_38 1.289(12) . ?
C4_38 F7_38 1.331(12) . ?
C4_38 F8_38 1.336(13) . ?
O1_12 C1_12 1.344(12) . ?
C1_12 C3_12 1.543(12) . ?
C1_12 C4_12 1.554(12) . ?
C1_12 C2_12 1.554(12) . ?
C2_12 F3_12 1.299(13) . ?
C2_12 F1_12 1.317(12) . ?
C2_12 F2_12 1.322(13) . ?
C3_12 F4_12 1.315(12) . ?
C3_12 F5_12 1.327(13) . ?
C3_12 F6_12 1.332(13) . ?
C4_12 F7_12 1.308(13) . ?
C4_12 F9_12 1.336(13) . ?
C4_12 F8_12 1.349(13) . ?
O1_35 C1_35 1.356(14) . ?
C1_35 C3_35 1.548(13) . ?
C1_35 C4_35 1.552(13) . ?
C1_35 C2_35 1.552(13) . ?
C2_35 F3_35 1.322(14) . ?
C2_35 F2_35 1.323(14) . ?
C2_35 F1_35 1.332(14) . ?
C3_35 F5_35 1.327(14) . ?
C3_35 F6_35 1.327(14) . ?
C3_35 F4_35 1.330(14) . ?
C4_35 F7_35 1.323(14) . ?
C4_35 F8_35 1.328(14) . ?
C4_35 F9_35 1.334(14) . ?
O1_39 C1_39 1.364(12) . ?
C1_39 C3_39 1.556(12) . ?
C1_39 C4_39 1.560(11) . ?
C1_39 C2_39 1.563(12) . ?
C2_39 F3_39 1.329(12) . ?
C2_39 F1_39 1.331(12) . ?
C2_39 F2_39 1.331(11) . ?
C3_39 F6_39 1.320(12) . ?
C3_39 F4_39 1.330(12) . ?
C3_39 F5_39 1.332(13) . ?
C4_39 F7_39 1.312(12) . ?
C4_39 F9_39 1.314(12) . ?
C4_39 F8_39 1.337(12) . ?
O1_40 C1_40 1.343(13) . ?
C1_40 C2_40 1.549(13) . ?
C1_40 C4_40 1.553(13) . ?
C1_40 C3_40 1.556(13) . ?
C2_40 F3_40 1.325(14) . ?
C2_40 F2_40 1.327(13) . ?
C2_40 F1_40 1.328(13) . ?
C3_40 F6_40 1.320(14) . ?
C3_40 F5_40 1.323(14) . ?
C3_40 F4_40 1.323(14) . ?
C4_40 F7_40 1.324(13) . ?
C4_40 F9_40 1.329(13) . ?
C4_40 F8_40 1.333(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sr1 F2_17 82.53(10) . . ?
F1 Sr1 F1_16 84.94(10) . . ?
F2_17 Sr1 F1_16 57.88(8) . . ?
F1 Sr1 F2_15 78.36(10) . . ?
F2_17 Sr1 F2_15 118.43(8) . . ?
F1_16 Sr1 F2_15 163.28(9) . . ?
F1 Sr1 F1_15 79.31(10) . . ?
F2_17 Sr1 F1_15 161.77(10) . . ?
F1_16 Sr1 F1_15 118.47(8) . . ?
F2_15 Sr1 F1_15 59.13(8) . . ?
F1 Sr1 F2_16 80.18(10) . . ?
F2_17 Sr1 F2_16 115.39(8) . . ?
F1_16 Sr1 F2_16 58.90(7) . . ?
F2_15 Sr1 F2_16 117.89(8) . . ?
F1_15 Sr1 F2_16 59.91(8) . . ?
F1 Sr1 F1_17 79.64(10) . . ?
F2_17 Sr1 F1_17 58.71(7) . . ?
F1_16 Sr1 F1_17 116.03(7) . . ?
F2_15 Sr1 F1_17 60.47(7) . . ?
F1_15 Sr1 F1_17 118.70(7) . . ?
F2_16 Sr1 F1_17 159.59(8) . . ?
F1 Sr1 C4_27 149.39(12) . . ?
F2_17 Sr1 C4_27 127.10(12) . . ?
F1_16 Sr1 C4_27 115.81(12) . . ?
F2_15 Sr1 C4_27 79.88(12) . . ?
F1_15 Sr1 C4_27 71.10(11) . . ?
F2_16 Sr1 C4_27 91.38(11) . . ?
F1_17 Sr1 C4_27 107.65(11) . . ?
F1 Sr1 C5_27 150.32(11) . . ?
F2_17 Sr1 C5_27 106.67(11) . . ?
F1_16 Sr1 C5_27 124.11(10) . . ?
F2_15 Sr1 C5_27 72.45(10) . . ?
F1_15 Sr1 C5_27 90.07(11) . . ?
F2_16 Sr1 C5_27 118.24(10) . . ?
F1_17 Sr1 C5_27 81.48(10) . . ?
C4_27 Sr1 C5_27 27.25(13) . . ?
F1 Sr1 C6_27 152.79(12) . . ?
F2_17 Sr1 C6_27 80.49(11) . . ?
F1_16 Sr1 C6_27 103.53(10) . . ?
F2_15 Sr1 C6_27 91.26(10) . . ?
F1_15 Sr1 C6_27 116.91(10) . . ?
F2_16 Sr1 C6_27 126.47(10) . . ?
F1_17 Sr1 C6_27 73.39(10) . . ?
C4_27 Sr1 C6_27 48.15(12) . . ?
C5_27 Sr1 C6_27 27.22(11) . . ?
F1 Sr1 C1_27 154.83(12) . . ?
F2_17 Sr1 C1_27 72.86(12) . . ?
F1_16 Sr1 C1_27 77.66(11) . . ?
F2_15 Sr1 C1_27 117.91(10) . . ?
F1_15 Sr1 C1_27 125.04(12) . . ?
F2_16 Sr1 C1_27 105.41(12) . . ?
F1_17 Sr1 C1_27 91.73(12) . . ?
C4_27 Sr1 C1_27 55.78(13) . . ?
C5_27 Sr1 C1_27 47.77(12) . . ?
C6_27 Sr1 C1_27 27.05(12) . . ?
F1 Sr1 C3_27 151.19(12) . . ?
F2_17 Sr1 C3_27 117.69(13) . . ?
F1_16 Sr1 C3_27 89.18(12) . . ?
F2_15 Sr1 C3_27 105.79(12) . . ?
F1_15 Sr1 C3_27 78.85(12) . . ?
F2_16 Sr1 C3_27 72.69(10) . . ?
F1_17 Sr1 C3_27 127.72(10) . . ?
C4_27 Sr1 C3_27 27.01(14) . . ?
C5_27 Sr1 C3_27 47.80(12) . . ?
C6_27 Sr1 C3_27 55.84(12) . . ?
C1_27 Sr1 C3_27 47.54(14) . . ?
Al6 F2 Al6 180.00(6) . 2_766 ?
Al4 F4 Al4 180.0 2_565 . ?
F3 F3 Al3 87(3) 2 . ?
F3 F3 Al3 82(3) 2 2 ?
Al3 F3 Al3 168.9(3) . 2 ?
Al1 F1 Sr1 167.41(18) . . ?
Al2 F5 Al2 180.0 2_756 . ?
F6 Sr2 F2_13 90.35(9) . . ?
F6 Sr2 F1_14 74.22(9) . . ?
F2_13 Sr2 F1_14 164.58(8) . . ?
F6 Sr2 F1_32 82.52(10) . . ?
F2_13 Sr2 F1_32 59.61(8) . . ?
F1_14 Sr2 F1_32 116.71(8) . . ?
F6 Sr2 F2_32 84.36(9) . . ?
F2_13 Sr2 F2_32 118.38(8) . . ?
F1_14 Sr2 F2_32 60.90(8) . . ?
F1_32 Sr2 F2_32 58.82(8) . . ?
F6 Sr2 F2_14 77.44(10) . . ?
F2_13 Sr2 F2_14 118.50(8) . . ?
F1_14 Sr2 F2_14 59.05(8) . . ?
F1_32 Sr2 F2_14 159.91(9) . . ?
F2_32 Sr2 F2_14 119.88(8) . . ?
F6 Sr2 F1_13 77.98(9) . . ?
F2_13 Sr2 F1_13 58.66(8) . . ?
F1_14 Sr2 F1_13 116.60(8) . . ?
F1_32 Sr2 F1_13 114.46(8) . . ?
F2_32 Sr2 F1_13 161.96(9) . . ?
F2_14 Sr2 F1_13 59.84(8) . . ?
F6 Sr2 C6_28 146.57(12) . . ?
F2_13 Sr2 C6_28 115.80(11) . . ?
F1_14 Sr2 C6_28 78.70(11) . . ?
F1_32 Sr2 C6_28 127.86(13) . . ?
F2_32 Sr2 C6_28 99.34(13) . . ?
F2_14 Sr2 C6_28 71.93(12) . . ?
F1_13 Sr2 C6_28 97.45(14) . . ?
F6 Sr2 C1_28 148.77(12) . . ?
F2_13 Sr2 C1_28 119.82(12) . . ?
F1_14 Sr2 C1_28 75.43(11) . . ?
F1_32 Sr2 C1_28 104.89(14) . . ?
F2_32 Sr2 C1_28 74.56(13) . . ?
F2_14 Sr2 C1_28 93.19(14) . . ?
F1_13 Sr2 C1_28 123.08(13) . . ?
C6_28 Sr2 C1_28 26.79(16) . . ?
F6 Sr2 C2_28 154.22(12) . . ?
F2_13 Sr2 C2_28 97.79(12) . . ?
F1_14 Sr2 C2_28 96.19(12) . . ?
F1_32 Sr2 C2_28 80.68(12) . . ?
F2_32 Sr2 C2_28 70.23(11) . . ?
F2_14 Sr2 C2_28 118.63(12) . . ?
F1_13 Sr2 C2_28 126.97(11) . . ?
C6_28 Sr2 C2_28 47.35(15) . . ?
C1_28 Sr2 C2_28 26.69(16) . . ?
F6 Sr2 C5_28 149.63(11) . . ?
F2_13 Sr2 C5_28 90.09(11) . . ?
F1_14 Sr2 C5_28 103.27(12) . . ?
F1_32 Sr2 C5_28 123.13(11) . . ?
F2_32 Sr2 C5_28 121.57(11) . . ?
F2_14 Sr2 C5_28 75.73(11) . . ?
F1_13 Sr2 C5_28 76.41(11) . . ?
C6_28 Sr2 C5_28 27.08(15) . . ?
C1_28 Sr2 C5_28 47.42(14) . . ?
C2_28 Sr2 C5_28 55.25(13) . . ?
F6 Sr2 C4_28 155.25(11) . . ?
F2_13 Sr2 C4_28 68.82(10) . . ?
F1_14 Sr2 C4_28 126.15(10) . . ?
F1_32 Sr2 C4_28 97.24(11) . . ?
F2_32 Sr2 C4_28 116.81(11) . . ?
F2_14 Sr2 C4_28 100.29(11) . . ?
F1_13 Sr2 C4_28 79.69(11) . . ?
C6_28 Sr2 C4_28 47.60(13) . . ?
C1_28 Sr2 C4_28 55.28(12) . . ?
C2_28 Sr2 C4_28 47.40(12) . . ?
C5_28 Sr2 C4_28 26.79(13) . . ?
O1_30 Al6 O1_6 112.3(8) . . ?
O1_5 Al6 O1_6 111.8(7) . . ?
O1_30 Al6 O1_4 114.8(10) . . ?
O1_5 Al6 O1_4 118.4(8) . . ?
O1_6 Al6 O1_4 110.54(15) . . ?
O1_30 Al6 F2 109.3(8) . . ?
O1_5 Al6 F2 105.8(7) . . ?
O1_6 Al6 F2 107.86(11) . . ?
O1_4 Al6 F2 101.33(11) . . ?
O1_34 Al2 O1_1 102.1(17) . . ?
O1_1 Al2 O1_3 113.62(18) . . ?
O1_34 Al2 O1_2 123.6(16) . . ?
O1_1 Al2 O1_2 115.75(16) . . ?
O1_3 Al2 O1_2 108.91(19) . . ?
O1_34 Al2 F5 104.2(17) . . ?
O1_1 Al2 F5 107.93(12) . . ?
O1_3 Al2 F5 107.74(16) . . ?
O1_2 Al2 F5 101.96(12) . . ?
O1_40 Al3 O1_12 111.9(16) . . ?
O1_22 Al3 O1_21 104.7(5) . . ?
O1_22 Al3 O1_23 115.5(5) . . ?
O1_21 Al3 O1_23 117.5(3) . . ?
O1_40 Al3 O1_38 99.3(15) . . ?
O1_12 Al3 O1_38 133.6(8) . . ?
O1_40 Al3 F3 100.4(16) . . ?
O1_22 Al3 F3 106.0(6) . . ?
O1_12 Al3 F3 106.4(7) . . ?
O1_21 Al3 F3 114.7(3) . . ?
O1_23 Al3 F3 98.1(3) . . ?
O1_38 Al3 F3 100.3(7) . . ?
O1_22 Al3 F3 108.2(6) . 2 ?
O1_21 Al3 F3 103.9(3) . 2 ?
O1_23 Al3 F3 106.2(3) . 2 ?
F3 Al3 F3 11.1(3) . 2 ?
O1_10 Al4 O1_33 113.1(9) . . ?
O1_10 Al4 O1_11 115.45(19) . . ?
O1_33 Al4 O1_11 111.5(9) . . ?
O1_10 Al4 O1_9 113.2(4) . . ?
O1_11 Al4 O1_9 107.8(5) . . ?
O1_10 Al4 F4 108.33(14) . . ?
O1_33 Al4 F4 105.8(10) . . ?
O1_11 Al4 F4 101.53(12) . . ?
O1_9 Al4 F4 109.9(5) . . ?
O1_36 Al5 O1_18 85.4(8) . . ?
O1_18 Al5 O1_19 110.6(3) . . ?
O1_36 Al5 F6 114.0(9) . . ?
O1_18 Al5 F6 107.21(18) . . ?
O1_19 Al5 F6 112.0(2) . . ?
O1_18 Al5 O1_20 114.2(2) . . ?
O1_19 Al5 O1_20 111.6(3) . . ?
F6 Al5 O1_20 100.8(2) . . ?
O1_36 Al5 O1_37 137.2(14) . . ?
O1_18 Al5 O1_37 111.7(10) . . ?
F6 Al5 O1_37 98.5(11) . . ?
O1_29 Al1 O1_31 114.1(6) . . ?
O1_29 Al1 O1_35 115(2) . . ?
O1_31 Al1 O1_35 105.5(17) . . ?
O1_29 Al1 F1 113.3(7) . . ?
O1_31 Al1 F1 92.8(4) . . ?
O1_26 Al1 F1 109.5(4) . . ?
O1_35 Al1 F1 114.4(15) . . ?
O1_26 Al1 O1_24 117.2(5) . . ?
F1 Al1 O1_24 100.0(3) . . ?
O1_26 Al1 O1_25 111.6(3) . . ?
F1 Al1 O1_25 110.5(2) . . ?
O1_24 Al1 O1_25 107.4(3) . . ?
F1 Al1 O1_39 106.1(7) . . ?
Al5 F6 Sr2 166.97(17) . . ?
C1_1 O1_1 Al2 154.4(3) . . ?
O1_1 C1_1 C2_1 109.2(3) . . ?
O1_1 C1_1 C3_1 108.0(3) . . ?
C2_1 C1_1 C3_1 109.9(4) . . ?
O1_1 C1_1 C4_1 111.2(4) . . ?
C2_1 C1_1 C4_1 110.0(4) . . ?
C3_1 C1_1 C4_1 108.6(3) . . ?
F3_1 C2_1 F2_1 107.7(4) . . ?
F3_1 C2_1 F1_1 107.8(4) . . ?
F2_1 C2_1 F1_1 108.4(4) . . ?
F3_1 C2_1 C1_1 110.3(4) . . ?
F2_1 C2_1 C1_1 112.8(4) . . ?
F1_1 C2_1 C1_1 109.7(4) . . ?
F4_1 C3_1 F6_1 107.8(4) . . ?
F4_1 C3_1 F5_1 107.3(4) . . ?
F6_1 C3_1 F5_1 108.2(4) . . ?
F4_1 C3_1 C1_1 110.6(4) . . ?
F6_1 C3_1 C1_1 111.8(4) . . ?
F5_1 C3_1 C1_1 110.9(4) . . ?
F8_1 C4_1 F7_1 108.3(4) . . ?
F8_1 C4_1 F9_1 109.6(4) . . ?
F7_1 C4_1 F9_1 107.2(4) . . ?
F8_1 C4_1 C1_1 111.8(4) . . ?
F7_1 C4_1 C1_1 110.9(4) . . ?
F9_1 C4_1 C1_1 109.0(4) . . ?
C1_2 O1_2 Al2 145.0(3) . . ?
O1_2 C1_2 C4_2 110.3(4) . . ?
O1_2 C1_2 C3_2 111.0(4) . . ?
C4_2 C1_2 C3_2 108.5(4) . . ?
O1_2 C1_2 C2_2 108.1(4) . . ?
C4_2 C1_2 C2_2 109.7(4) . . ?
C3_2 C1_2 C2_2 109.2(4) . . ?
F3_2 C2_2 F1_2 109.1(5) . . ?
F3_2 C2_2 F2_2 106.5(4) . . ?
F1_2 C2_2 F2_2 108.0(4) . . ?
F3_2 C2_2 C1_2 111.4(4) . . ?
F1_2 C2_2 C1_2 109.7(4) . . ?
F2_2 C2_2 C1_2 112.0(4) . . ?
F4_2 C3_2 F6_2 108.7(5) . . ?
F4_2 C3_2 F5_2 106.5(5) . . ?
F6_2 C3_2 F5_2 107.8(5) . . ?
F4_2 C3_2 C1_2 110.8(4) . . ?
F6_2 C3_2 C1_2 112.9(4) . . ?
F5_2 C3_2 C1_2 109.9(5) . . ?
F9_2 C4_2 F7_2 110.5(5) . . ?
F9_2 C4_2 F8_2 107.3(5) . . ?
F7_2 C4_2 F8_2 107.4(5) . . ?
F9_2 C4_2 C1_2 111.0(4) . . ?
F7_2 C4_2 C1_2 109.2(5) . . ?
F8_2 C4_2 C1_2 111.4(4) . . ?
C1_3 O1_3 Al2 148.7(4) . . ?
O1_3 C1_3 C4_3 110.1(4) . . ?
O1_3 C1_3 C3_3 107.2(4) . . ?
C4_3 C1_3 C3_3 108.4(4) . . ?
O1_3 C1_3 C2_3 111.6(4) . . ?
C4_3 C1_3 C2_3 109.8(4) . . ?
C3_3 C1_3 C2_3 109.7(4) . . ?
F2_3 C2_3 F3_3 108.2(4) . . ?
F2_3 C2_3 F1_3 108.4(4) . . ?
F3_3 C2_3 F1_3 107.7(4) . . ?
F2_3 C2_3 C1_3 112.1(4) . . ?
F3_3 C2_3 C1_3 110.3(4) . . ?
F1_3 C2_3 C1_3 110.0(4) . . ?
F5_3 C3_3 F6_3 108.7(5) . . ?
F5_3 C3_3 F4_3 105.7(5) . . ?
F6_3 C3_3 F4_3 108.2(4) . . ?
F5_3 C3_3 C1_3 110.3(4) . . ?
F6_3 C3_3 C1_3 112.3(5) . . ?
F4_3 C3_3 C1_3 111.4(4) . . ?
F8_3 C4_3 F7_3 109.5(4) . . ?
F8_3 C4_3 F9_3 107.6(5) . . ?
F7_3 C4_3 F9_3 107.7(4) . . ?
F8_3 C4_3 C1_3 112.0(4) . . ?
F7_3 C4_3 C1_3 111.1(5) . . ?
F9_3 C4_3 C1_3 108.8(4) . . ?
C1_4 O1_4 Al6 144.7(3) . . ?
O1_4 C1_4 C3_4 110.6(3) . . ?
O1_4 C1_4 C2_4 111.0(3) . . ?
C3_4 C1_4 C2_4 108.7(4) . . ?
O1_4 C1_4 C4_4 107.6(3) . . ?
C3_4 C1_4 C4_4 109.8(4) . . ?
C2_4 C1_4 C4_4 109.1(3) . . ?
F3_4 C2_4 F1_4 107.1(3) . . ?
F3_4 C2_4 F2_4 107.6(3) . . ?
F1_4 C2_4 F2_4 107.2(3) . . ?
F3_4 C2_4 C1_4 110.2(3) . . ?
F1_4 C2_4 C1_4 110.8(3) . . ?
F2_4 C2_4 C1_4 113.6(3) . . ?
F4_4 C3_4 F6_4 109.5(4) . . ?
F4_4 C3_4 F5_4 105.3(5) . . ?
F6_4 C3_4 F5_4 107.2(5) . . ?
F4_4 C3_4 C1_4 111.2(4) . . ?
F6_4 C3_4 C1_4 112.5(4) . . ?
F5_4 C3_4 C1_4 110.8(4) . . ?
F9_4 C4_4 F7_4 109.0(5) . . ?
F9_4 C4_4 F8_4 107.5(4) . . ?
F7_4 C4_4 F8_4 108.3(4) . . ?
F9_4 C4_4 C1_4 111.5(4) . . ?
F7_4 C4_4 C1_4 108.9(4) . . ?
F8_4 C4_4 C1_4 111.6(4) . . ?
C1_5 O1_5 Al6 154.0(14) . . ?
O1_5 C1_5 C4_5 108.0(11) . . ?
O1_5 C1_5 C2_5 110.1(10) . . ?
C4_5 C1_5 C2_5 110.4(7) . . ?
O1_5 C1_5 C3_5 109.1(10) . . ?
C4_5 C1_5 C3_5 110.0(7) . . ?
C2_5 C1_5 C3_5 109.3(7) . . ?
F1_5 C2_5 F3_5 108.4(9) . . ?
F1_5 C2_5 F2_5 108.1(9) . . ?
F3_5 C2_5 F2_5 105.3(10) . . ?
F1_5 C2_5 C1_5 110.5(7) . . ?
F3_5 C2_5 C1_5 111.9(9) . . ?
F2_5 C2_5 C1_5 112.3(8) . . ?
F6_5 C3_5 F5_5 106.5(10) . . ?
F6_5 C3_5 F4_5 106.3(12) . . ?
F5_5 C3_5 F4_5 108.4(8) . . ?
F6_5 C3_5 C1_5 112.7(11) . . ?
F5_5 C3_5 C1_5 111.9(7) . . ?
F4_5 C3_5 C1_5 110.7(9) . . ?
F9_5 C4_5 F8_5 111.7(11) . . ?
F9_5 C4_5 F7_5 105.3(10) . . ?
F8_5 C4_5 F7_5 107.5(7) . . ?
F9_5 C4_5 C1_5 108.0(10) . . ?
F8_5 C4_5 C1_5 112.3(7) . . ?
F7_5 C4_5 C1_5 111.9(7) . . ?
C1_6 O1_6 Al6 148.1(3) . . ?
O1_6 C1_6 C3_6 110.8(3) . . ?
O1_6 C1_6 C4_6 108.0(3) . . ?
C3_6 C1_6 C4_6 109.2(3) . . ?
O1_6 C1_6 C2_6 110.3(3) . . ?
C3_6 C1_6 C2_6 109.5(3) . . ?
C4_6 C1_6 C2_6 109.0(3) . . ?
F2_6 C2_6 F1_6 108.1(4) . . ?
F2_6 C2_6 F3_6 107.6(4) . . ?
F1_6 C2_6 F3_6 108.5(4) . . ?
F2_6 C2_6 C1_6 112.6(3) . . ?
F1_6 C2_6 C1_6 110.9(4) . . ?
F3_6 C2_6 C1_6 109.0(3) . . ?
F4_6 C3_6 F5_6 106.9(3) . . ?
F4_6 C3_6 F6_6 108.0(3) . . ?
F5_6 C3_6 F6_6 108.2(3) . . ?
F4_6 C3_6 C1_6 111.0(3) . . ?
F5_6 C3_6 C1_6 110.8(3) . . ?
F6_6 C3_6 C1_6 111.7(3) . . ?
F9_6 C4_6 F8_6 108.1(4) . . ?
F9_6 C4_6 F7_6 107.4(4) . . ?
F8_6 C4_6 F7_6 107.2(4) . . ?
F9_6 C4_6 C1_6 110.7(3) . . ?
F8_6 C4_6 C1_6 112.7(4) . . ?
F7_6 C4_6 C1_6 110.6(4) . . ?
C1_9 O1_9 Al4 147.9(9) . . ?
O1_9 C1_9 C3_9 112.0(8) . . ?
O1_9 C1_9 C2_9 111.1(8) . . ?
C3_9 C1_9 C2_9 109.8(6) . . ?
O1_9 C1_9 C4_9 105.7(7) . . ?
C3_9 C1_9 C4_9 109.4(7) . . ?
C2_9 C1_9 C4_9 108.7(7) . . ?
F3_9 C2_9 F1_9 105.1(8) . . ?
F3_9 C2_9 F2_9 107.6(8) . . ?
F1_9 C2_9 F2_9 109.9(8) . . ?
F3_9 C2_9 C1_9 111.2(7) . . ?
F1_9 C2_9 C1_9 110.3(7) . . ?
F2_9 C2_9 C1_9 112.5(8) . . ?
F4_9 C3_9 F6_9 107.5(8) . . ?
F4_9 C3_9 F5_9 105.6(8) . . ?
F6_9 C3_9 F5_9 109.2(8) . . ?
F4_9 C3_9 C1_9 111.4(7) . . ?
F6_9 C3_9 C1_9 113.1(9) . . ?
F5_9 C3_9 C1_9 109.8(7) . . ?
F9_9 C4_9 F7_9 107.6(8) . . ?
F9_9 C4_9 F8_9 106.0(9) . . ?
F7_9 C4_9 F8_9 109.8(9) . . ?
F9_9 C4_9 C1_9 110.8(7) . . ?
F7_9 C4_9 C1_9 110.1(7) . . ?
F8_9 C4_9 C1_9 112.2(9) . . ?
C1_10 O1_10 Al4 153.8(3) . . ?
O1_10 C1_10 C2_10 110.1(4) . . ?
O1_10 C1_10 C4_10 106.8(4) . . ?
C2_10 C1_10 C4_10 110.3(4) . . ?
O1_10 C1_10 C3_10 109.8(4) . . ?
C2_10 C1_10 C3_10 109.2(4) . . ?
C4_10 C1_10 C3_10 110.7(4) . . ?
F3_10 C2_10 F2_10 107.9(5) . . ?
F3_10 C2_10 F1_10 107.2(5) . . ?
F2_10 C2_10 F1_10 106.5(4) . . ?
F3_10 C2_10 C1_10 110.8(4) . . ?
F2_10 C2_10 C1_10 112.6(4) . . ?
F1_10 C2_10 C1_10 111.7(5) . . ?
F6_10 C3_10 F5_10 108.3(4) . . ?
F6_10 C3_10 F4_10 107.9(4) . . ?
F5_10 C3_10 F4_10 107.1(4) . . ?
F6_10 C3_10 C1_10 112.7(4) . . ?
F5_10 C3_10 C1_10 110.9(4) . . ?
F4_10 C3_10 C1_10 109.8(4) . . ?
F7_10 C4_10 F8_10 107.7(4) . . ?
F7_10 C4_10 F9_10 107.9(4) . . ?
F8_10 C4_10 F9_10 107.6(4) . . ?
F7_10 C4_10 C1_10 111.3(4) . . ?
F8_10 C4_10 C1_10 111.3(4) . . ?
F9_10 C4_10 C1_10 110.8(4) . . ?
C1_11 O1_11 Al4 144.8(3) . . ?
O1_11 C1_11 C2_11 110.1(4) . . ?
O1_11 C1_11 C4_11 112.3(4) . . ?
C2_11 C1_11 C4_11 107.9(4) . . ?
O1_11 C1_11 C3_11 107.1(3) . . ?
C2_11 C1_11 C3_11 109.4(4) . . ?
C4_11 C1_11 C3_11 110.0(4) . . ?
F3_11 C2_11 F1_11 108.5(5) . . ?
F3_11 C2_11 F2_11 107.0(4) . . ?
F1_11 C2_11 F2_11 107.7(4) . . ?
F3_11 C2_11 C1_11 111.0(4) . . ?
F1_11 C2_11 C1_11 110.9(4) . . ?
F2_11 C2_11 C1_11 111.7(4) . . ?
F4_11 C3_11 F6_11 107.4(5) . . ?
F4_11 C3_11 F5_11 109.7(5) . . ?
F6_11 C3_11 F5_11 110.7(4) . . ?
F4_11 C3_11 C1_11 110.6(4) . . ?
F6_11 C3_11 C1_11 110.1(4) . . ?
F5_11 C3_11 C1_11 108.4(4) . . ?
F9_11 C4_11 F8_11 106.9(4) . . ?
F9_11 C4_11 F7_11 107.8(4) . . ?
F8_11 C4_11 F7_11 109.4(4) . . ?
F9_11 C4_11 C1_11 110.2(4) . . ?
F8_11 C4_11 C1_11 112.7(4) . . ?
F7_11 C4_11 C1_11 109.6(4) . . ?
C6_13 C1_13 C2_13 121.6(4) . . ?
C6_13 C1_13 F1_13 122.1(4) . . ?
C2_13 C1_13 F1_13 116.3(4) . . ?
C3_13 C2_13 F2_13 121.3(4) . . ?
C3_13 C2_13 C1_13 122.1(4) . . ?
F2_13 C2_13 C1_13 116.6(3) . . ?
C2_13 C3_13 C4_13 117.2(4) . . ?
C3_13 C4_13 C5_13 120.8(4) . . ?
C4_13 C5_13 C6_13 121.4(4) . . ?
C1_13 C6_13 C5_13 116.9(4) . . ?
C1_13 F1_13 Sr2 123.1(2) . . ?
C2_13 F2_13 Sr2 125.3(2) . . ?
C2_14 C1_14 C6_14 121.2(4) . . ?
C2_14 C1_14 F1_14 117.4(4) . . ?
C6_14 C1_14 F1_14 121.5(4) . . ?
C1_14 C2_14 C3_14 122.2(4) . . ?
C1_14 C2_14 F2_14 117.0(4) . . ?
C3_14 C2_14 F2_14 120.8(4) . . ?
C2_14 C3_14 C4_14 117.4(5) . . ?
C5_14 C4_14 C3_14 120.2(5) . . ?
C4_14 C5_14 C6_14 122.2(5) . . ?
C1_14 C6_14 C5_14 116.8(5) . . ?
C1_14 F1_14 Sr2 122.5(2) . . ?
C2_14 F2_14 Sr2 122.3(3) . . ?
C6_15 C1_15 F1_15 121.2(4) . . ?
C6_15 C1_15 C2_15 121.7(4) . . ?
F1_15 C1_15 C2_15 117.1(3) . . ?
C3_15 C2_15 C1_15 122.0(4) . . ?
C3_15 C2_15 F2_15 120.8(4) . . ?
C1_15 C2_15 F2_15 117.3(3) . . ?
C2_15 C3_15 C4_15 116.8(4) . . ?
C5_15 C4_15 C3_15 121.6(4) . . ?
C4_15 C5_15 C6_15 120.5(5) . . ?
C1_15 C6_15 C5_15 117.5(5) . . ?
C1_15 F1_15 Sr1 122.7(2) . . ?
C2_15 F2_15 Sr1 122.5(2) . . ?
F1_16 C1_16 C6_16 121.2(4) . . ?
F1_16 C1_16 C2_16 117.7(3) . . ?
C6_16 C1_16 C2_16 121.2(4) . . ?
C3_16 C2_16 F2_16 121.7(4) . . ?
C3_16 C2_16 C1_16 122.0(4) . . ?
F2_16 C2_16 C1_16 116.3(3) . . ?
C2_16 C3_16 C4_16 117.5(4) . . ?
C5_16 C4_16 C3_16 120.6(4) . . ?
C4_16 C5_16 C6_16 121.2(4) . . ?
C1_16 C6_16 C5_16 117.4(4) . . ?
C1_16 F1_16 Sr1 123.4(2) . . ?
C2_16 F2_16 Sr1 123.7(2) . . ?
C2_17 C1_17 C6_17 122.0(4) . . ?
C2_17 C1_17 F1_17 117.1(4) . . ?
C6_17 C1_17 F1_17 120.9(4) . . ?
C1_17 C2_17 C3_17 121.4(4) . . ?
C1_17 C2_17 F2_17 116.9(4) . . ?
C3_17 C2_17 F2_17 121.6(4) . . ?
C2_17 C3_17 C4_17 117.9(4) . . ?
C3_17 C4_17 C5_17 120.6(4) . . ?
C6_17 C5_17 C4_17 121.2(4) . . ?
C1_17 C6_17 C5_17 116.8(4) . . ?
C1_17 F1_17 Sr1 121.9(2) . . ?
C2_17 F2_17 Sr1 124.9(2) . . ?
C1_18 O1_18 Al5 149.5(3) . . ?
O1_18 C1_18 C4_18 108.2(4) . . ?
O1_18 C1_18 C3_18 111.1(4) . . ?
C4_18 C1_18 C3_18 111.4(4) . . ?
O1_18 C1_18 C2_18 108.7(4) . . ?
C4_18 C1_18 C2_18 110.1(4) . . ?
C3_18 C1_18 C2_18 107.4(4) . . ?
F3_18 C2_18 F1_18 108.7(4) . . ?
F3_18 C2_18 F2_18 107.7(4) . . ?
F1_18 C2_18 F2_18 106.2(4) . . ?
F3_18 C2_18 C1_18 110.8(4) . . ?
F1_18 C2_18 C1_18 111.2(4) . . ?
F2_18 C2_18 C1_18 112.1(4) . . ?
F6_18 C3_18 F5_18 107.4(5) . . ?
F6_18 C3_18 F4_18 108.4(5) . . ?
F5_18 C3_18 F4_18 107.6(5) . . ?
F6_18 C3_18 C1_18 111.9(5) . . ?
F5_18 C3_18 C1_18 112.6(4) . . ?
F4_18 C3_18 C1_18 108.8(5) . . ?
F8_18 C4_18 F9_18 109.0(5) . . ?
F8_18 C4_18 F7_18 107.5(5) . . ?
F9_18 C4_18 F7_18 106.9(5) . . ?
F8_18 C4_18 C1_18 112.4(5) . . ?
F9_18 C4_18 C1_18 111.0(4) . . ?
F7_18 C4_18 C1_18 109.8(5) . . ?
C1_19 O1_19 Al5 150.0(6) . . ?
O1_19 C1_19 C4_19 109.3(5) . . ?
O1_19 C1_19 C3_19 112.7(5) . . ?
C4_19 C1_19 C3_19 109.2(4) . . ?
O1_19 C1_19 C2_19 109.0(5) . . ?
C4_19 C1_19 C2_19 108.0(5) . . ?
C3_19 C1_19 C2_19 108.5(4) . . ?
F1_19 C2_19 F2_19 109.6(5) . . ?
F1_19 C2_19 F3_19 107.4(5) . . ?
F2_19 C2_19 F3_19 106.8(5) . . ?
F1_19 C2_19 C1_19 110.6(5) . . ?
F2_19 C2_19 C1_19 112.8(5) . . ?
F3_19 C2_19 C1_19 109.5(4) . . ?
F6_19 C3_19 F4_19 107.5(5) . . ?
F6_19 C3_19 F5_19 109.1(5) . . ?
F4_19 C3_19 F5_19 107.5(5) . . ?
F6_19 C3_19 C1_19 112.8(5) . . ?
F4_19 C3_19 C1_19 109.9(5) . . ?
F5_19 C3_19 C1_19 109.8(5) . . ?
F8_19 C4_19 F7_19 107.4(5) . . ?
F8_19 C4_19 F9_19 108.8(6) . . ?
F7_19 C4_19 F9_19 106.6(5) . . ?
F8_19 C4_19 C1_19 113.8(5) . . ?
F7_19 C4_19 C1_19 109.9(5) . . ?
F9_19 C4_19 C1_19 110.1(5) . . ?
C1_20 O1_20 Al5 149.5(4) . . ?
O1_20 C1_20 C3_20 110.5(5) . . ?
O1_20 C1_20 C4_20 110.6(4) . . ?
C3_20 C1_20 C4_20 109.3(4) . . ?
O1_20 C1_20 C2_20 107.4(4) . . ?
C3_20 C1_20 C2_20 109.7(4) . . ?
C4_20 C1_20 C2_20 109.3(4) . . ?
F3_20 C2_20 F1_20 106.4(5) . . ?
F3_20 C2_20 F2_20 106.7(4) . . ?
F1_20 C2_20 F2_20 107.4(5) . . ?
F3_20 C2_20 C1_20 111.9(5) . . ?
F1_20 C2_20 C1_20 111.2(4) . . ?
F2_20 C2_20 C1_20 112.9(4) . . ?
F4_20 C3_20 F5_20 107.2(4) . . ?
F4_20 C3_20 F6_20 108.8(5) . . ?
F5_20 C3_20 F6_20 107.1(4) . . ?
F4_20 C3_20 C1_20 110.8(4) . . ?
F5_20 C3_20 C1_20 111.9(4) . . ?
F6_20 C3_20 C1_20 110.8(4) . . ?
F7_20 C4_20 F8_20 108.2(4) . . ?
F7_20 C4_20 F9_20 107.1(4) . . ?
F8_20 C4_20 F9_20 107.4(4) . . ?
F7_20 C4_20 C1_20 112.0(4) . . ?
F8_20 C4_20 C1_20 112.4(4) . . ?
F9_20 C4_20 C1_20 109.5(4) . . ?
C1_21 O1_21 Al3 151.7(5) . . ?
O1_21 C1_21 C3_21 107.6(6) . . ?
O1_21 C1_21 C2_21 115.5(6) . . ?
C3_21 C1_21 C2_21 110.3(6) . . ?
O1_21 C1_21 C4_21 105.8(6) . . ?
C3_21 C1_21 C4_21 109.9(6) . . ?
C2_21 C1_21 C4_21 107.5(6) . . ?
F2_21 C2_21 F1_21 107.3(7) . . ?
F2_21 C2_21 F3_21 109.3(7) . . ?
F1_21 C2_21 F3_21 105.1(7) . . ?
F2_21 C2_21 C1_21 115.5(6) . . ?
F1_21 C2_21 C1_21 112.3(6) . . ?
F3_21 C2_21 C1_21 106.8(6) . . ?
F6_21 C3_21 F4_21 112.0(9) . . ?
F6_21 C3_21 F5_21 104.6(8) . . ?
F4_21 C3_21 F5_21 106.2(8) . . ?
F6_21 C3_21 C1_21 113.1(7) . . ?
F4_21 C3_21 C1_21 110.3(7) . . ?
F5_21 C3_21 C1_21 110.3(7) . . ?
F9_21 C4_21 F8_21 108.1(10) . . ?
F9_21 C4_21 F7_21 108.6(8) . . ?
F8_21 C4_21 F7_21 108.8(10) . . ?
F9_21 C4_21 C1_21 111.5(7) . . ?
F8_21 C4_21 C1_21 112.3(9) . . ?
F7_21 C4_21 C1_21 107.5(6) . . ?
C1_22 O1_22 Al3 156.6(11) . . ?
O1_22 C1_22 C3_22 113.6(9) . . ?
O1_22 C1_22 C4_22 104.8(9) . . ?
C3_22 C1_22 C4_22 109.0(7) . . ?
O1_22 C1_22 C2_22 111.6(8) . . ?
C3_22 C1_22 C2_22 108.5(7) . . ?
C4_22 C1_22 C2_22 109.1(7) . . ?
F3_22 C2_22 F1_22 106.2(10) . . ?
F3_22 C2_22 F2_22 104.9(10) . . ?
F1_22 C2_22 F2_22 108.7(11) . . ?
F3_22 C2_22 C1_22 113.2(8) . . ?
F1_22 C2_22 C1_22 110.8(8) . . ?
F2_22 C2_22 C1_22 112.6(10) . . ?
F5_22 C3_22 F6_22 108.0(10) . . ?
F5_22 C3_22 F4_22 109.3(7) . . ?
F6_22 C3_22 F4_22 107.5(10) . . ?
F5_22 C3_22 C1_22 110.3(7) . . ?
F6_22 C3_22 C1_22 112.0(10) . . ?
F4_22 C3_22 C1_22 109.7(7) . . ?
F7_22 C4_22 F8_22 117.1(12) . . ?
F7_22 C4_22 F9_22 107.7(9) . . ?
F8_22 C4_22 F9_22 100.5(10) . . ?
F7_22 C4_22 C1_22 110.2(7) . . ?
F8_22 C4_22 C1_22 110.0(10) . . ?
F9_22 C4_22 C1_22 110.9(9) . . ?
C1_23 O1_23 Al3 149.4(4) . . ?
O1_23 C1_23 C4_23 110.2(5) . . ?
O1_23 C1_23 C3_23 107.9(4) . . ?
C4_23 C1_23 C3_23 110.4(4) . . ?
O1_23 C1_23 C2_23 110.3(4) . . ?
C4_23 C1_23 C2_23 109.2(4) . . ?
C3_23 C1_23 C2_23 108.9(4) . . ?
F2_23 C2_23 F3_23 108.5(5) . . ?
F2_23 C2_23 F1_23 106.8(5) . . ?
F3_23 C2_23 F1_23 106.4(5) . . ?
F2_23 C2_23 C1_23 113.3(5) . . ?
F3_23 C2_23 C1_23 110.4(4) . . ?
F1_23 C2_23 C1_23 111.1(5) . . ?
F5_23 C3_23 F4_23 108.4(5) . . ?
F5_23 C3_23 F6_23 108.4(5) . . ?
F4_23 C3_23 F6_23 107.9(5) . . ?
F5_23 C3_23 C1_23 111.0(5) . . ?
F4_23 C3_23 C1_23 110.1(4) . . ?
F6_23 C3_23 C1_23 110.9(5) . . ?
F9_23 C4_23 F7_23 107.1(5) . . ?
F9_23 C4_23 F8_23 109.4(5) . . ?
F7_23 C4_23 F8_23 108.7(5) . . ?
F9_23 C4_23 C1_23 110.0(4) . . ?
F7_23 C4_23 C1_23 110.1(5) . . ?
F8_23 C4_23 C1_23 111.5(5) . . ?
C1_24 O1_24 Al1 151.3(6) . . ?
O1_24 C1_24 C4_24 109.0(6) . . ?
O1_24 C1_24 C2_24 109.8(7) . . ?
C4_24 C1_24 C2_24 109.9(6) . . ?
O1_24 C1_24 C3_24 110.7(6) . . ?
C4_24 C1_24 C3_24 109.1(6) . . ?
C2_24 C1_24 C3_24 108.4(5) . . ?
F3_24 C2_24 F2_24 110.1(9) . . ?
F3_24 C2_24 F1_24 109.6(7) . . ?
F2_24 C2_24 F1_24 107.7(7) . . ?
F3_24 C2_24 C1_24 109.4(7) . . ?
F2_24 C2_24 C1_24 110.5(8) . . ?
F1_24 C2_24 C1_24 109.5(6) . . ?
F5_24 C3_24 F6_24 109.2(6) . . ?
F5_24 C3_24 F4_24 107.3(6) . . ?
F6_24 C3_24 F4_24 107.6(6) . . ?
F5_24 C3_24 C1_24 110.7(5) . . ?
F6_24 C3_24 C1_24 112.6(6) . . ?
F4_24 C3_24 C1_24 109.3(6) . . ?
F9_24 C4_24 F8_24 111.4(9) . . ?
F9_24 C4_24 F7_24 106.6(9) . . ?
F8_24 C4_24 F7_24 109.3(10) . . ?
F9_24 C4_24 C1_24 110.2(7) . . ?
F8_24 C4_24 C1_24 110.5(9) . . ?
F7_24 C4_24 C1_24 108.7(7) . . ?
C1_25 O1_25 Al1 145.7(5) . . ?
O1_25 C1_25 C4_25 110.4(5) . . ?
O1_25 C1_25 C3_25 109.5(6) . . ?
C4_25 C1_25 C3_25 108.9(5) . . ?
O1_25 C1_25 C2_25 108.3(5) . . ?
C4_25 C1_25 C2_25 110.3(6) . . ?
C3_25 C1_25 C2_25 109.3(5) . . ?
F3_25 C2_25 F2_25 108.8(6) . . ?
F3_25 C2_25 F1_25 108.6(6) . . ?
F2_25 C2_25 F1_25 107.5(6) . . ?
F3_25 C2_25 C1_25 110.8(6) . . ?
F2_25 C2_25 C1_25 112.2(6) . . ?
F1_25 C2_25 C1_25 108.8(6) . . ?
F6_25 C3_25 F4_25 108.6(6) . . ?
F6_25 C3_25 F5_25 107.5(6) . . ?
F4_25 C3_25 F5_25 104.5(6) . . ?
F6_25 C3_25 C1_25 114.6(6) . . ?
F4_25 C3_25 C1_25 110.3(5) . . ?
F5_25 C3_25 C1_25 110.8(6) . . ?
F9_25 C4_25 F7_25 108.1(6) . . ?
F9_25 C4_25 F8_25 110.6(7) . . ?
F7_25 C4_25 F8_25 107.0(6) . . ?
F9_25 C4_25 C1_25 109.7(5) . . ?
F7_25 C4_25 C1_25 110.7(6) . . ?
F8_25 C4_25 C1_25 110.5(7) . . ?
C1_26 O1_26 Al1 149.5(7) . . ?
O1_26 C1_26 C3_26 111.4(6) . . ?
O1_26 C1_26 C4_26 109.9(7) . . ?
C3_26 C1_26 C4_26 109.5(6) . . ?
O1_26 C1_26 C2_26 107.7(7) . . ?
C3_26 C1_26 C2_26 108.5(6) . . ?
C4_26 C1_26 C2_26 109.8(6) . . ?
F3_26 C2_26 F1_26 108.7(7) . . ?
F3_26 C2_26 F2_26 107.5(8) . . ?
F1_26 C2_26 F2_26 107.6(8) . . ?
F3_26 C2_26 C1_26 111.4(6) . . ?
F1_26 C2_26 C1_26 111.4(7) . . ?
F2_26 C2_26 C1_26 110.0(7) . . ?
F5_26 C3_26 F4_26 105.4(9) . . ?
F5_26 C3_26 F6_26 107.8(7) . . ?
F4_26 C3_26 F6_26 106.2(9) . . ?
F5_26 C3_26 C1_26 110.7(6) . . ?
F4_26 C3_26 C1_26 111.7(9) . . ?
F6_26 C3_26 C1_26 114.6(7) . . ?
F7_26 C4_26 F8_26 108.6(7) . . ?
F7_26 C4_26 F9_26 105.6(7) . . ?
F8_26 C4_26 F9_26 108.9(7) . . ?
F7_26 C4_26 C1_26 110.9(6) . . ?
F8_26 C4_26 C1_26 112.1(6) . . ?
F9_26 C4_26 C1_26 110.6(6) . . ?
C2_27 C1_27 C6_27 120.3(4) . . ?
C2_27 C1_27 C7_27 120.1(5) . . ?
C6_27 C1_27 C7_27 119.4(5) . . ?
C2_27 C1_27 Sr1 76.9(2) . . ?
C6_27 C1_27 Sr1 76.3(2) . . ?
C7_27 C1_27 Sr1 121.0(3) . . ?
C1_27 C2_27 C3_27 120.6(4) . . ?
C1_27 C2_27 C8_27 120.2(5) . . ?
C3_27 C2_27 C8_27 119.1(5) . . ?
C1_27 C2_27 Sr1 76.3(3) . . ?
C3_27 C2_27 Sr1 76.4(3) . . ?
C8_27 C2_27 Sr1 120.2(3) . . ?
C2_27 C3_27 C4_27 119.7(4) . . ?
C2_27 C3_27 C9_27 121.1(5) . . ?
C4_27 C3_27 C9_27 119.2(5) . . ?
C2_27 C3_27 Sr1 76.8(3) . . ?
C4_27 C3_27 Sr1 75.3(3) . . ?
C9_27 C3_27 Sr1 120.6(3) . . ?
C3_27 C4_27 C5_27 120.2(4) . . ?
C3_27 C4_27 C10_27 119.2(5) . . ?
C5_27 C4_27 C10_27 120.5(5) . . ?
C3_27 C4_27 Sr1 77.7(3) . . ?
C5_27 C4_27 Sr1 77.0(2) . . ?
C10_27 C4_27 Sr1 118.3(3) . . ?
C4_27 C5_27 C6_27 119.9(4) . . ?
C4_27 C5_27 C11_27 121.1(4) . . ?
C6_27 C5_27 C11_27 118.9(4) . . ?
C4_27 C5_27 Sr1 75.8(2) . . ?
C6_27 C5_27 Sr1 76.7(2) . . ?
C11_27 C5_27 Sr1 120.9(3) . . ?
C1_27 C6_27 C5_27 119.2(4) . . ?
C1_27 C6_27 C12_27 123.0(4) . . ?
C5_27 C6_27 C12_27 117.8(4) . . ?
C1_27 C6_27 Sr1 76.6(2) . . ?
C5_27 C6_27 Sr1 76.1(2) . . ?
C12_27 C6_27 Sr1 119.7(3) . . ?
C2_28 C1_28 C6_28 120.3(4) . . ?
C2_28 C1_28 C7_28 119.3(7) . . ?
C6_28 C1_28 C7_28 120.3(6) . . ?
C2_28 C1_28 Sr2 76.9(3) . . ?
C6_28 C1_28 Sr2 76.0(3) . . ?
C7_28 C1_28 Sr2 121.0(4) . . ?
C1_28 C2_28 C3_28 120.3(5) . . ?
C1_28 C2_28 C8_28 121.0(6) . . ?
C3_28 C2_28 C8_28 118.6(6) . . ?
C1_28 C2_28 Sr2 76.4(3) . . ?
C3_28 C2_28 Sr2 77.0(2) . . ?
C8_28 C2_28 Sr2 121.2(3) . . ?
C4_28 C3_28 C2_28 119.0(4) . . ?
C4_28 C3_28 C9_28 121.0(5) . . ?
C2_28 C3_28 C9_28 120.0(5) . . ?
C4_28 C3_28 Sr2 76.6(2) . . ?
C2_28 C3_28 Sr2 75.7(2) . . ?
C9_28 C3_28 Sr2 119.4(3) . . ?
C3_28 C4_28 C5_28 120.4(4) . . ?
C3_28 C4_28 C10_28 120.4(5) . . ?
C5_28 C4_28 C10_28 119.1(5) . . ?
C3_28 C4_28 Sr2 76.7(2) . . ?
C5_28 C4_28 Sr2 76.0(2) . . ?
C10_28 C4_28 Sr2 121.0(3) . . ?
C4_28 C5_28 C6_28 120.0(5) . . ?
C4_28 C5_28 C11_28 120.4(5) . . ?
C6_28 C5_28 C11_28 119.6(5) . . ?
C4_28 C5_28 Sr2 77.2(3) . . ?
C6_28 C5_28 Sr2 75.6(3) . . ?
C11_28 C5_28 Sr2 119.8(3) . . ?
C1_28 C6_28 C5_28 119.9(5) . . ?
C1_28 C6_28 C12_28 119.7(6) . . ?
C5_28 C6_28 C12_28 120.3(6) . . ?
C1_28 C6_28 Sr2 77.2(3) . . ?
C5_28 C6_28 Sr2 77.3(3) . . ?
C12_28 C6_28 Sr2 118.8(3) . . ?
C1_29 O1_29 Al1 151.8(13) . . ?
O1_29 C1_29 C3_29 110.8(12) . . ?
O1_29 C1_29 C4_29 107.1(10) . . ?
C3_29 C1_29 C4_29 110.1(9) . . ?
O1_29 C1_29 C2_29 109.8(11) . . ?
C3_29 C1_29 C2_29 107.5(9) . . ?
C4_29 C1_29 C2_29 111.6(9) . . ?
F2_29 C2_29 F3_29 103.1(10) . . ?
F2_29 C2_29 F1_29 110.4(11) . . ?
F3_29 C2_29 F1_29 111.8(11) . . ?
F2_29 C2_29 C1_29 111.7(10) . . ?
F3_29 C2_29 C1_29 110.1(9) . . ?
F1_29 C2_29 C1_29 109.7(10) . . ?
C2_29 F1_29 F5_35 127.4(17) . . ?
C2_29 F3_29 F4_35 116(2) . . ?
F5_29 C3_29 F4_29 110.7(13) . . ?
F5_29 C3_29 F6_29 105.1(14) . . ?
F4_29 C3_29 F6_29 110.6(16) . . ?
F5_29 C3_29 C1_29 111.0(10) . . ?
F4_29 C3_29 C1_29 107.8(10) . . ?
F6_29 C3_29 C1_29 111.7(15) . . ?
F9_29 C4_29 F7_29 107.7(12) . . ?
F9_29 C4_29 F8_29 106.8(17) . . ?
F7_29 C4_29 F8_29 109.3(14) . . ?
F9_29 C4_29 C1_29 110.3(11) . . ?
F7_29 C4_29 C1_29 112.2(9) . . ?
F8_29 C4_29 C1_29 110.3(14) . . ?
C1_30 O1_30 Al6 148.5(17) . . ?
O1_30 C1_30 C3_30 111.1(14) . . ?
O1_30 C1_30 C2_30 108.8(14) . . ?
C3_30 C1_30 C2_30 110.0(8) . . ?
O1_30 C1_30 C4_30 107.0(10) . . ?
C3_30 C1_30 C4_30 110.9(8) . . ?
C2_30 C1_30 C4_30 109.1(8) . . ?
F1_30 C2_30 F3_30 108.1(12) . . ?
F1_30 C2_30 F2_30 108.4(10) . . ?
F3_30 C2_30 F2_30 107.9(13) . . ?
F1_30 C2_30 C1_30 111.9(8) . . ?
F3_30 C2_30 C1_30 108.5(11) . . ?
F2_30 C2_30 C1_30 111.9(10) . . ?
F5_30 C3_30 F4_30 105.8(11) . . ?
F5_30 C3_30 F6_30 108.1(8) . . ?
F4_30 C3_30 F6_30 105.0(11) . . ?
F5_30 C3_30 C1_30 111.1(8) . . ?
F4_30 C3_30 C1_30 114.0(11) . . ?
F6_30 C3_30 C1_30 112.4(9) . . ?
F7_30 C4_30 F8_30 108.7(11) . . ?
F7_30 C4_30 F9_30 111.0(11) . . ?
F8_30 C4_30 F9_30 109.2(14) . . ?
F7_30 C4_30 C1_30 108.9(8) . . ?
F8_30 C4_30 C1_30 110.0(12) . . ?
F9_30 C4_30 C1_30 109.0(12) . . ?
C1_31 O1_31 Al1 144.4(8) . . ?
O1_31 C1_31 C4_31 109.2(10) . . ?
O1_31 C1_31 C3_31 109.3(10) . . ?
C4_31 C1_31 C3_31 110.4(9) . . ?
O1_31 C1_31 C2_31 109.1(9) . . ?
C4_31 C1_31 C2_31 108.7(9) . . ?
C3_31 C1_31 C2_31 110.1(9) . . ?
F3_31 C2_31 F2_31 112.0(12) . . ?
F3_31 C2_31 F1_31 110.0(12) . . ?
F2_31 C2_31 F1_31 106.2(11) . . ?
F3_31 C2_31 C1_31 108.9(9) . . ?
F2_31 C2_31 C1_31 111.1(10) . . ?
F1_31 C2_31 C1_31 108.6(10) . . ?
F4_31 C3_31 F5_31 111.5(12) . . ?
F4_31 C3_31 F6_31 108.9(12) . . ?
F5_31 C3_31 F6_31 109.8(11) . . ?
F4_31 C3_31 C1_31 109.3(10) . . ?
F5_31 C3_31 C1_31 109.6(10) . . ?
F6_31 C3_31 C1_31 107.6(11) . . ?
F9_31 C4_31 F8_31 111.3(14) . . ?
F9_31 C4_31 F7_31 108.6(13) . . ?
F8_31 C4_31 F7_31 106.1(14) . . ?
F9_31 C4_31 C1_31 109.4(11) . . ?
F8_31 C4_31 C1_31 111.6(13) . . ?
F7_31 C4_31 C1_31 109.8(10) . . ?
C6_32 C1_32 F1_32 121.2(4) . . ?
C6_32 C1_32 C2_32 122.3(4) . . ?
F1_32 C1_32 C2_32 116.6(4) . . ?
C3_32 C2_32 F2_32 121.9(4) . . ?
C3_32 C2_32 C1_32 121.0(4) . . ?
F2_32 C2_32 C1_32 117.1(4) . . ?
C2_32 C3_32 C4_32 117.8(4) . . ?
C5_32 C4_32 C3_32 120.9(5) . . ?
C4_32 C5_32 C6_32 120.7(5) . . ?
C1_32 C6_32 C5_32 117.4(4) . . ?
C1_32 F1_32 Sr2 124.1(2) . . ?
C2_32 F2_32 Sr2 123.4(2) . . ?
C1_33 O1_33 Al4 155.9(19) . . ?
O1_33 C1_33 C4_33 110.8(12) . . ?
O1_33 C1_33 C2_33 108.9(14) . . ?
C4_33 C1_33 C2_33 110.0(10) . . ?
O1_33 C1_33 C3_33 109.1(14) . . ?
C4_33 C1_33 C3_33 108.2(10) . . ?
C2_33 C1_33 C3_33 109.9(9) . . ?
F1_33 C2_33 F2_33 109.1(13) . . ?
F1_33 C2_33 F3_33 108.7(11) . . ?
F2_33 C2_33 F3_33 108.1(14) . . ?
F1_33 C2_33 C1_33 111.6(11) . . ?
F2_33 C2_33 C1_33 111.1(14) . . ?
F3_33 C2_33 C1_33 108.2(10) . . ?
F5_33 C3_33 F6_33 110.6(13) . . ?
F5_33 C3_33 F4_33 108.9(13) . . ?
F6_33 C3_33 F4_33 105.9(13) . . ?
F5_33 C3_33 C1_33 111.4(11) . . ?
F6_33 C3_33 C1_33 110.7(13) . . ?
F4_33 C3_33 C1_33 109.1(11) . . ?
F9_33 C4_33 F7_33 109.4(13) . . ?
F9_33 C4_33 F8_33 106.8(15) . . ?
F7_33 C4_33 F8_33 104.9(14) . . ?
F9_33 C4_33 C1_33 111.6(11) . . ?
F7_33 C4_33 C1_33 112.2(11) . . ?
F8_33 C4_33 C1_33 111.7(15) . . ?
C1_34 O1_34 Al2 169(3) . . ?
O1_34 C1_34 C3_34 110.6(18) . . ?
O1_34 C1_34 C2_34 110.7(19) . . ?
C3_34 C1_34 C2_34 109.2(15) . . ?
O1_34 C1_34 C4_34 107.4(17) . . ?
C3_34 C1_34 C4_34 110.3(15) . . ?
C2_34 C1_34 C4_34 108.6(14) . . ?
F1_34 C2_34 F3_34 106(2) . . ?
F1_34 C2_34 F2_34 108(2) . . ?
F3_34 C2_34 F2_34 108(2) . . ?
F1_34 C2_34 C1_34 111.6(18) . . ?
F3_34 C2_34 C1_34 112.2(19) . . ?
F2_34 C2_34 C1_34 110.5(17) . . ?
F4_34 C3_34 F6_34 108(2) . . ?
F4_34 C3_34 F5_34 108(2) . . ?
F6_34 C3_34 F5_34 108(2) . . ?
F4_34 C3_34 C1_34 110.2(18) . . ?
F6_34 C3_34 C1_34 111.2(18) . . ?
F5_34 C3_34 C1_34 111.2(18) . . ?
F7_34 C4_34 F8_34 108(2) . . ?
F7_34 C4_34 F9_34 108(2) . . ?
F8_34 C4_34 F9_34 109(2) . . ?
F7_34 C4_34 C1_34 112.1(18) . . ?
F8_34 C4_34 C1_34 110.4(18) . . ?
F9_34 C4_34 C1_34 108.8(17) . . ?
C1_36 O1_36 Al5 145.5(18) . . ?
O1_36 C1_36 C4_36 108.9(14) . . ?
O1_36 C1_36 C2_36 111.5(14) . . ?
C4_36 C1_36 C2_36 109.5(13) . . ?
O1_36 C1_36 C3_36 107.5(14) . . ?
C4_36 C1_36 C3_36 109.1(12) . . ?
C2_36 C1_36 C3_36 110.4(12) . . ?
F1_36 C2_36 F3_36 109.4(17) . . ?
F1_36 C2_36 F2_36 103.2(16) . . ?
F3_36 C2_36 F2_36 112.9(18) . . ?
F1_36 C2_36 C1_36 109.1(14) . . ?
F3_36 C2_36 C1_36 108.9(15) . . ?
F2_36 C2_36 C1_36 113.1(15) . . ?
C2_36 F3_36 F9_37 135(2) . . ?
F5_36 C3_36 F4_36 109.4(18) . . ?
F5_36 C3_36 F6_36 105.6(18) . . ?
F4_36 C3_36 F6_36 111.5(18) . . ?
F5_36 C3_36 C1_36 112.0(16) . . ?
F4_36 C3_36 C1_36 108.1(14) . . ?
F6_36 C3_36 C1_36 110.3(16) . . ?
F9_36 C4_36 F8_36 112(2) . . ?
F9_36 C4_36 F7_36 107.4(19) . . ?
F8_36 C4_36 F7_36 105.1(18) . . ?
F9_36 C4_36 C1_36 110.2(18) . . ?
F8_36 C4_36 C1_36 112.4(15) . . ?
F7_36 C4_36 C1_36 109.4(15) . . ?
C1_37 O1_37 Al5 149(2) . . ?
O1_37 C1_37 C2_37 109.1(15) . . ?
O1_37 C1_37 C4_37 111.6(16) . . ?
C2_37 C1_37 C4_37 107.3(12) . . ?
O1_37 C1_37 C3_37 111.9(14) . . ?
C2_37 C1_37 C3_37 111.9(12) . . ?
C4_37 C1_37 C3_37 104.9(12) . . ?
F3_37 C2_37 F2_37 105.8(16) . . ?
F3_37 C2_37 F1_37 108.5(17) . . ?
F2_37 C2_37 F1_37 106.9(17) . . ?
F3_37 C2_37 C1_37 113.2(14) . . ?
F2_37 C2_37 C1_37 113.0(14) . . ?
F1_37 C2_37 C1_37 109.2(14) . . ?
F5_37 C3_37 F4_37 106.2(18) . . ?
F5_37 C3_37 F6_37 111.2(19) . . ?
F4_37 C3_37 F6_37 108.7(19) . . ?
F5_37 C3_37 C1_37 113.1(15) . . ?
F4_37 C3_37 C1_37 109.0(15) . . ?
F6_37 C3_37 C1_37 108.5(15) . . ?
F8_37 C4_37 F9_37 104.3(19) . . ?
F8_37 C4_37 F7_37 108.9(19) . . ?
F9_37 C4_37 F7_37 109.3(18) . . ?
F8_37 C4_37 C1_37 110.8(15) . . ?
F9_37 C4_37 C1_37 113.8(17) . . ?
F7_37 C4_37 C1_37 109.6(16) . . ?
C4_37 F9_37 F3_36 173(3) . . ?
C1_38 O1_38 Al3 145.6(10) . . ?
O1_38 C1_38 C3_38 109.1(12) . . ?
O1_38 C1_38 C4_38 114.5(12) . . ?
C3_38 C1_38 C4_38 108.9(10) . . ?
O1_38 C1_38 C2_38 108.3(10) . . ?
C3_38 C1_38 C2_38 108.8(10) . . ?
C4_38 C1_38 C2_38 107.0(10) . . ?
F3_38 C2_38 F2_38 112.1(16) . . ?
F3_38 C2_38 F1_38 107.0(13) . . ?
F2_38 C2_38 F1_38 110.3(16) . . ?
F3_38 C2_38 C1_38 108.9(11) . . ?
F2_38 C2_38 C1_38 110.2(15) . . ?
F1_38 C2_38 C1_38 108.2(11) . . ?
F4_38 C3_38 F6_38 112.3(16) . . ?
F4_38 C3_38 F5_38 104.7(13) . . ?
F6_38 C3_38 F5_38 106.6(16) . . ?
F4_38 C3_38 C1_38 113.3(11) . . ?
F6_38 C3_38 C1_38 111.7(16) . . ?
F5_38 C3_38 C1_38 107.7(11) . . ?
F9_38 C4_38 F7_38 103.0(13) . . ?
F9_38 C4_38 F8_38 112.1(16) . . ?
F7_38 C4_38 F8_38 104.9(16) . . ?
F9_38 C4_38 C1_38 113.7(11) . . ?
F7_38 C4_38 C1_38 111.4(12) . . ?
F8_38 C4_38 C1_38 111.1(14) . . ?
C1_12 O1_12 Al3 159.3(15) . . ?
O1_12 C1_12 C3_12 110.5(12) . . ?
O1_12 C1_12 C4_12 104.4(12) . . ?
C3_12 C1_12 C4_12 113.3(11) . . ?
O1_12 C1_12 C2_12 117.7(13) . . ?
C3_12 C1_12 C2_12 106.6(10) . . ?
C4_12 C1_12 C2_12 104.3(10) . . ?
F3_12 C2_12 F1_12 106.5(14) . . ?
F3_12 C2_12 F2_12 101.7(15) . . ?
F1_12 C2_12 F2_12 113.4(17) . . ?
F3_12 C2_12 C1_12 116.3(13) . . ?
F1_12 C2_12 C1_12 110.1(14) . . ?
F2_12 C2_12 C1_12 108.7(13) . . ?
F4_12 C3_12 F5_12 108.3(14) . . ?
F4_12 C3_12 F6_12 110.2(18) . . ?
F5_12 C3_12 F6_12 104.8(17) . . ?
F4_12 C3_12 C1_12 107.8(11) . . ?
F5_12 C3_12 C1_12 114.6(12) . . ?
F6_12 C3_12 C1_12 111.1(17) . . ?
F7_12 C4_12 F9_12 99.3(14) . . ?
F7_12 C4_12 F8_12 103.2(13) . . ?
F9_12 C4_12 F8_12 122.3(17) . . ?
F7_12 C4_12 C1_12 120.0(14) . . ?
F9_12 C4_12 C1_12 103.0(11) . . ?
F8_12 C4_12 C1_12 109.9(11) . . ?
C1_35 O1_35 Al1 141(3) . . ?
O1_35 C1_35 C3_35 108.6(19) . . ?
O1_35 C1_35 C4_35 109.5(19) . . ?
C3_35 C1_35 C4_35 110.4(15) . . ?
O1_35 C1_35 C2_35 108.6(16) . . ?
C3_35 C1_35 C2_35 110.3(15) . . ?
C4_35 C1_35 C2_35 109.4(15) . . ?
F3_35 C2_35 F2_35 107(2) . . ?
F3_35 C2_35 F1_35 108(2) . . ?
F2_35 C2_35 F1_35 107(2) . . ?
F3_35 C2_35 C1_35 111.2(19) . . ?
F2_35 C2_35 C1_35 113.2(18) . . ?
F1_35 C2_35 C1_35 110.1(19) . . ?
F5_35 C3_35 F6_35 109(2) . . ?
F5_35 C3_35 F4_35 108(2) . . ?
F6_35 C3_35 F4_35 107(2) . . ?
F5_35 C3_35 C1_35 109.9(17) . . ?
F6_35 C3_35 C1_35 113.0(19) . . ?
F4_35 C3_35 C1_35 110.1(19) . . ?
C3_35 F4_35 F3_29 133(4) . . ?
C3_35 F5_35 F1_29 118(3) . . ?
F7_35 C4_35 F8_35 109(2) . . ?
F7_35 C4_35 F9_35 108(2) . . ?
F8_35 C4_35 F9_35 107(2) . . ?
F7_35 C4_35 C1_35 112.8(18) . . ?
F8_35 C4_35 C1_35 110.8(17) . . ?
F9_35 C4_35 C1_35 108.4(17) . . ?
C1_39 O1_39 Al1 152.1(17) . . ?
O1_39 C1_39 C3_39 109.2(11) . . ?
O1_39 C1_39 C4_39 110.0(12) . . ?
C3_39 C1_39 C4_39 108.4(9) . . ?
O1_39 C1_39 C2_39 109.5(11) . . ?
C3_39 C1_39 C2_39 109.2(9) . . ?
C4_39 C1_39 C2_39 110.4(9) . . ?
F3_39 C2_39 F1_39 106.0(16) . . ?
F3_39 C2_39 F2_39 109.2(16) . . ?
F1_39 C2_39 F2_39 110.7(11) . . ?
F3_39 C2_39 C1_39 108.3(15) . . ?
F1_39 C2_39 C1_39 109.6(10) . . ?
F2_39 C2_39 C1_39 112.8(10) . . ?
F6_39 C3_39 F4_39 108.9(12) . . ?
F6_39 C3_39 F5_39 106.7(11) . . ?
F4_39 C3_39 F5_39 107.9(12) . . ?
F6_39 C3_39 C1_39 112.0(11) . . ?
F4_39 C3_39 C1_39 110.8(10) . . ?
F5_39 C3_39 C1_39 110.4(10) . . ?
F7_39 C4_39 F9_39 107.4(13) . . ?
F7_39 C4_39 F8_39 107.5(11) . . ?
F9_39 C4_39 F8_39 112.1(12) . . ?
F7_39 C4_39 C1_39 110.5(10) . . ?
F9_39 C4_39 C1_39 109.6(11) . . ?
F8_39 C4_39 C1_39 109.7(10) . . ?
C1_40 O1_40 Al3 162(3) . . ?
O1_40 C1_40 C2_40 111.8(18) . . ?
O1_40 C1_40 C4_40 111.0(18) . . ?
C2_40 C1_40 C4_40 109.3(13) . . ?
O1_40 C1_40 C3_40 109.3(17) . . ?
C2_40 C1_40 C3_40 107.5(13) . . ?
C4_40 C1_40 C3_40 107.7(13) . . ?
F3_40 C2_40 F2_40 106.7(19) . . ?
F3_40 C2_40 F1_40 107.7(18) . . ?
F2_40 C2_40 F1_40 109.9(19) . . ?
F3_40 C2_40 C1_40 110.7(16) . . ?
F2_40 C2_40 C1_40 112.0(17) . . ?
F1_40 C2_40 C1_40 109.7(16) . . ?
F6_40 C3_40 F5_40 106.9(19) . . ?
F6_40 C3_40 F4_40 107.8(19) . . ?
F5_40 C3_40 F4_40 110(2) . . ?
F6_40 C3_40 C1_40 112.0(16) . . ?
F5_40 C3_40 C1_40 111.0(17) . . ?
F4_40 C3_40 C1_40 108.7(15) . . ?
F7_40 C4_40 F9_40 109.1(18) . . ?
F7_40 C4_40 F8_40 108.4(19) . . ?
F9_40 C4_40 F8_40 109.5(19) . . ?
F7_40 C4_40 C1_40 110.3(16) . . ?
F9_40 C4_40 C1_40 111.3(16) . . ?
F8_40 C4_40 C1_40 108.2(16) . . ?

_shelx_res_file                  
;
TITL P1_a.res in P-1
    P1_a.res
    created by SHELXL-2018/3 at 08:42:38 on 03-Dec-2019
REM Old TITL P1 in P1
REM SHELXT solution in P-1: R1 0.401, Rweak 0.133, Alpha 0.258
REM <I/s>   0.000 for    0 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C243 O38 F87 Al11 Sr2
CELL  0.71073  13.5412  25.3825  27.3385   90.017   90.111   92.474
ZERR   4.000   0.0009   0.0017   0.0017    0.002    0.002    0.002
LATT  1
SFAC  C  O  F  AL  SR  H
UNIT 264 36 356 12 4 120
EADP O1_26 O1_35
EADP O1_39 O1_26
EADP F5 AL2
EADP AL4 F4
EADP F3 AL3
SADI 0.02 AL1 O1_24 AL1 O1_25 AL1 O1_26 AL1 O1_29 AL1 O1_31 AL1 O1_35

SADI 0.02 AL5 O1_18 AL5 O1_19 AL5 O1_20 AL5 O1_36 AL5 O1_37
SADI 0.02 AL2 O1_1 AL2 O1_2 AL2 O1_3 AL2 O1_34
SADI 0.02 AL6 O1_4 AL6 O1_5 AL6 O1_6 AL6 O1_30
SADI 0.02 AL4 O1_9 AL4 O1_10 AL4 O1_11 AL4 O1_33
SADI 0.02 AL3 O1_21 AL3 O1_22 AL3 O1_23 AL3 O1_38
SADI 0.02 AL1 O1_24 AL1 O1_25 AL1 O1_26 AL1 O1_29 AL1 O1_31 AL1 O1_35
REM Restraints for Fragment hexabenz, Hexamethylbenzene, Mellitene, C12H18
REM from: CCDC EXEDOC. Please cite
REM https://doi.org/10.1107/S1600576718004508
RIGU_HMBE C1 > C12
SIMU_HMBE C1 > C12
SADI_HMBE 0.02 C1 C7 C2 C8 C3 C9 C4 C10 C5 C11 C6 C12
SADI_HMBE 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1
SADI_HMBE 0.04 C1 C3 C1 C5 C3 C5 C4 C2 C4 C6 C2 C6
SADI_HMBE 0.04 C7 C2 C7 C6 C8 C3 C8 C1 C9 C2 C9 C4 C10 C3 C10 C5 C11 C4 C11 =
   C6 C12 C5 C12 C1
SAME_HMBE C1 > C12
SUMP 1 0.00001 1 8 1 12 1 13
REM Restraints for Fragment 12-difluorobenz, 1,2-Difluorobenzene, C6H4F2
REM from: Gaussian 03 B3LYP/6-31+G(d,p) Opt. Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_FBEN 0.02 C1 F1 C2 F2
SADI_FBEN 0.02 C1 C6 C5 C6 C1 C2 C4 C5 C3 C4 C2 C3
SADI_FBEN 0.04 C1 F2 C3 F2 C2 F1 C6 F1
SADI_FBEN 0.04 C4 C6 C3 C5 C2 C4 C1 C3 C2 C6 C1 C5
FLAT_FBEN C1 > F2
SIMU_FBEN C1 > F2
RIGU_FBEN C1 > F2
SAME_FBEN C1 > F2
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
SIMU 0.02 0.01 1
TEMP -173.150
L.S. 10
ACTA
BOND
LIST 4
TWIN -1 0 0 0 -1 0 0 0 1
FMAP 2
PLAN 120
WGHT    0.087600    3.242500
BASF   0.37793
FVAR       0.19071   0.65630   0.54785   0.67709   0.67762   0.62809   0.93012
FVAR       0.61787   0.86025   0.83742   0.65265   0.29765   0.08448   0.88660
SR1   5    0.427198    0.288212    0.287391    11.00000    0.02413    0.02086 =
         0.01710   -0.00196    0.00008   -0.00071
F2    3    1.000000    0.500000    0.500000    10.50000    0.02059    0.02070 =
         0.01811    0.00060   -0.00275   -0.00049
F4    3    0.000000    0.500000    0.000000    10.50000    0.02868    0.02499 =
         0.01631    0.00090   -0.00023   -0.00766
F3    3   -0.000871    0.004137    0.004872    10.50000    0.02661    0.02000 =
         0.02410    0.00233    0.00151   -0.00213
F1    3    0.523168    0.246410    0.229842    11.00000    0.05599    0.03540 =
         0.03654   -0.01321    0.00723    0.01021
F5    3    1.000000    0.000000    0.500000    10.50000    0.02913    0.01800 =
         0.01536    0.00066    0.00116   -0.00150
SR2   5   -0.592877    0.789349    0.213326    11.00000    0.02377    0.02241 =
         0.02406    0.00559   -0.00396   -0.00068
AL6   4    0.917804    0.451816    0.473533    11.00000    0.01698    0.01687 =
         0.01536    0.00098   -0.00236   -0.00017
AL2   4    0.923690    0.001594    0.552440    11.00000    0.02913    0.01800 =
         0.01536    0.00066    0.00116   -0.00150
AL3   4    0.072300    0.049943   -0.028637    11.00000    0.02661    0.02000 =
         0.02410    0.00233    0.00151   -0.00213
AL4   4    0.080196    0.500481    0.051501    11.00000    0.02868    0.02499 =
         0.01631    0.00090   -0.00023   -0.00766
AL5   4   -0.406458    0.708918    0.297108    11.00000    0.02276    0.01995 =
         0.02113    0.00453   -0.00418   -0.00048
AL1   4    0.601116    0.208318    0.198703    11.00000    0.02801    0.02303 =
         0.02066   -0.00306    0.00389   -0.00281
F6    3   -0.476434    0.750314    0.263613    11.00000    0.03521    0.04052 =
         0.03442    0.01582   -0.00485    0.01295
RESI CCF3 1
O1    2    0.985749   -0.025141    0.599701    11.00000    0.03694    0.03513 =
         0.02054    0.00555   -0.00233    0.00466
C1    1    1.051916   -0.057473    0.619972    11.00000    0.03924    0.03756 =
         0.01905    0.00438   -0.00137    0.00365
C2    1    1.153046   -0.048835    0.593990    11.00000    0.03997    0.03926 =
         0.02623    0.00178    0.00014    0.00741
F1    3    1.150294   -0.072882    0.550448    11.00000    0.04764    0.05071 =
         0.02417   -0.00368    0.00515    0.00185
F2    3    1.227623   -0.067185    0.619642    11.00000    0.03868    0.06877 =
         0.03972   -0.00131   -0.00634    0.01253
F3    3    1.172356    0.002207    0.586350    11.00000    0.04953    0.04823 =
         0.03753   -0.00148    0.00728   -0.00820
C3    1    1.062527   -0.043040    0.675172    11.00000    0.05295    0.04107 =
         0.02189    0.00517    0.00235    0.00729
F4    3    0.974705   -0.035679    0.694737    11.00000    0.04888    0.05344 =
         0.02277    0.00713    0.00638    0.00689
F5    3    1.117314    0.001912    0.681074    11.00000    0.05615    0.05374 =
         0.02990   -0.00827   -0.00260   -0.00541
F6    3    1.104855   -0.080955    0.700591    11.00000    0.06553    0.05833 =
         0.02662    0.01231   -0.00845    0.01830
C4    1    1.015669   -0.116385    0.615734    11.00000    0.04432    0.03604 =
         0.03044    0.00272    0.00320    0.00417
F7    3    0.947204   -0.128432    0.649304    11.00000    0.06543    0.04636 =
         0.03904    0.01133    0.01282   -0.00373
F8    3    1.088976   -0.148621    0.621284    11.00000    0.07469    0.03814 =
         0.05659    0.00660    0.00300    0.01717
F9    3    0.973673   -0.124307    0.571987    11.00000    0.06276    0.04432 =
         0.03667   -0.00414    0.00131   -0.01022
RESI 0
RESI CCF3 2
O1    2    0.820082   -0.033340    0.533224    11.00000    0.02900    0.03639 =
         0.02563   -0.00154    0.00280   -0.00771
C1    1    0.726786   -0.049457    0.545104    11.00000    0.02735    0.04269 =
         0.03002    0.00257    0.00052   -0.00785
C2    1    0.701200   -0.101680    0.517335    11.00000    0.04102    0.05117 =
         0.04628   -0.00256   -0.00057   -0.01919
F1    3    0.688656   -0.091661    0.470066    11.00000    0.07667    0.07748 =
         0.03710   -0.00972   -0.01057   -0.02186
F2    3    0.617915   -0.125844    0.534080    11.00000    0.05821    0.07065 =
         0.07889    0.00130    0.01279   -0.03341
F3    3    0.772187   -0.135772    0.522435    11.00000    0.06891    0.03633 =
         0.08190    0.00354    0.00792   -0.01041
C3    1    0.717148   -0.059287    0.600983    11.00000    0.04204    0.09026 =
         0.03321    0.00461    0.00153   -0.02334
F4    3    0.766085   -0.022207    0.625799    11.00000    0.06289    0.13042 =
         0.03537   -0.02564    0.01025   -0.03656
F5    3    0.757981   -0.105692    0.612979    11.00000    0.07105    0.11161 =
         0.05292    0.04367   -0.00928   -0.00888
F6    3    0.624048   -0.061684    0.616105    11.00000    0.04103    0.13516 =
         0.03795    0.00725    0.01188   -0.01974
C4    1    0.653429   -0.007206    0.530187    11.00000    0.04393    0.05747 =
         0.05918    0.00768    0.01188    0.00625
F7    3    0.659730    0.032314    0.562046    11.00000    0.07226    0.06757 =
         0.11824   -0.02687    0.02775    0.01362
F8    3    0.560047   -0.026733    0.530761    11.00000    0.03170    0.12715 =
         0.08310    0.03256    0.00441    0.00611
F9    3    0.671668    0.010100    0.485576    11.00000    0.05193    0.07459 =
         0.07806    0.03791    0.01310    0.01547
RESI 0
RESI CCF3 3
Part 1 71
O1    2    0.894786    0.065606    0.562066    71.00000    0.05171    0.01914 =
         0.02567   -0.00108   -0.00391    0.00327
C1    1    0.918031    0.113170    0.583241    71.00000    0.05906    0.01879 =
         0.02928   -0.00262    0.00651    0.00524
C2    1    0.969441    0.106525    0.634254    71.00000    0.04995    0.02900 =
         0.03135   -0.00807    0.00288   -0.00430
F1    3    1.062472    0.093028    0.628063    71.00000    0.04845    0.04123 =
         0.05867   -0.00802   -0.00501   -0.00001
F2    3    0.969897    0.150430    0.660544    71.00000    0.07454    0.03125 =
         0.04148   -0.01583    0.00802   -0.00678
F3    3    0.923065    0.068542    0.659680    71.00000    0.06576    0.03180 =
         0.02839    0.00087    0.00320   -0.00575
C3    1    0.819801    0.141911    0.589918    71.00000    0.05589    0.03808 =
         0.03854   -0.00206    0.00186    0.01548
F4    3    0.763115    0.137634    0.549943    71.00000    0.07647    0.05515 =
         0.05173   -0.00622   -0.01080    0.03296
F5    3    0.767046    0.119822    0.625547    71.00000    0.05878    0.06292 =
         0.05139   -0.00744    0.01401    0.00512
F6    3    0.835198    0.192839    0.599921    71.00000    0.09766    0.03038 =
         0.06256   -0.01172    0.00617    0.02185
C4    1    0.986454    0.146936    0.549040    71.00000    0.07378    0.02598 =
         0.04024   -0.00342    0.01893   -0.00131
F7    3    0.936826    0.164404    0.510829    71.00000    0.10982    0.03015 =
         0.03974    0.00511    0.01769    0.00787
F8    3    1.030157    0.187438    0.572332    71.00000    0.08976    0.04090 =
         0.05620   -0.01007    0.02565   -0.02441
F9    3    1.057323    0.116833    0.532066    71.00000    0.07384    0.04597 =
         0.05179   -0.00866    0.02807    0.00016
Part 0
RESI 0
RESI CCF3 4
O1    2    0.916136    0.472049    0.414006    11.00000    0.02790    0.02963 =
         0.01556    0.00235   -0.00615   -0.00145
C1    1    0.886171    0.458994    0.368107    11.00000    0.02995    0.03725 =
         0.02099    0.00101   -0.00627   -0.00742
C2    1    0.777150    0.437326    0.367919    11.00000    0.03390    0.03527 =
         0.02006    0.00237   -0.00620   -0.00782
F1    3    0.715491    0.476132    0.374474    11.00000    0.03389    0.04789 =
         0.04150    0.00748   -0.01003   -0.00241
F2    3    0.750424    0.412612    0.326386    11.00000    0.04838    0.06164 =
         0.02585   -0.00525   -0.01328   -0.01933
F3    3    0.762128    0.403433    0.404316    11.00000    0.04970    0.04038 =
         0.03145    0.01095   -0.01066   -0.02063
C3    1    0.951808    0.416753    0.346368    11.00000    0.04680    0.07374 =
         0.03381   -0.01926   -0.00759    0.00939
F4    3    1.045674    0.425587    0.358737    11.00000    0.03841    0.12546 =
         0.05064   -0.04069   -0.00838    0.01584
F5    3    0.926575    0.368902    0.364492    11.00000    0.08780    0.05824 =
         0.05417   -0.03031   -0.02475    0.02861
F6    3    0.944307    0.413527    0.298011    11.00000    0.05504    0.13213 =
         0.03372   -0.03767   -0.00430    0.00721
C4    1    0.894553    0.509942    0.336418    11.00000    0.04403    0.06916 =
         0.02389    0.02103   -0.01189   -0.02356
F7    3    0.989380    0.520820    0.326347    11.00000    0.05477    0.13726 =
         0.04443    0.04239   -0.01015   -0.05108
F8    3    0.845247    0.503923    0.293993    11.00000    0.06255    0.08362 =
         0.02560    0.02269   -0.02083   -0.02663
F9    3    0.858474    0.550322    0.359311    11.00000    0.08152    0.03705 =
         0.05032    0.01908   -0.03473   -0.01381
RESI 0
RESI CCF3 5
Part 1 31
O1    2    0.811639    0.453596    0.506398    31.00000    0.02461    0.02018 =
         0.02704   -0.00057    0.00552    0.00148
C1    1    0.739164    0.478399    0.530775    31.00000    0.02215    0.02573 =
         0.02519   -0.00133    0.00409    0.00500
C2    1    0.743516    0.537962    0.518102    31.00000    0.03304    0.02779 =
         0.03606   -0.00166    0.01176    0.00488
F1    3    0.818438    0.562327    0.540500    31.00000    0.04182    0.03141 =
         0.05727   -0.01074    0.00492   -0.00624
F2    3    0.660900    0.561542    0.530906    31.00000    0.05210    0.03562 =
         0.05270    0.00931    0.01896    0.02122
F3    3    0.752803    0.546240    0.470284    31.00000    0.05972    0.03131 =
         0.04019    0.00997    0.02115    0.00531
C3    1    0.637038    0.453607    0.515333    31.00000    0.02301    0.03650 =
         0.03649    0.00412    0.00075    0.00378
F4    3    0.638878    0.400834    0.514609    31.00000    0.02796    0.03605 =
         0.05382    0.00384    0.00634   -0.01138
F5    3    0.609825    0.469912    0.471318    31.00000    0.03903    0.06548 =
         0.04115    0.00244   -0.01283    0.00819
F6    3    0.565700    0.465412    0.545708    31.00000    0.01865    0.06111 =
         0.06179    0.00736    0.00972    0.00665
C4    1    0.755490    0.470386    0.586247    31.00000    0.04747    0.04013 =
         0.02175   -0.00376    0.00006    0.00923
F7    3    0.723061    0.422656    0.600952    31.00000    0.05959    0.04502 =
         0.02983    0.01502    0.01320    0.01438
F8    3    0.709943    0.505749    0.613131    31.00000    0.06468    0.04318 =
         0.02589   -0.00488    0.00869    0.01676
F9    3    0.852156    0.472052    0.594587    31.00000    0.04281    0.05867 =
         0.04794   -0.00704   -0.01310    0.01383
Part 0
RESI 0
RESI CCF3 6
O1    2    0.970377    0.392439    0.478294    11.00000    0.02815    0.01776 =
         0.02629    0.00446    0.00323    0.00543
C1    1    0.975879    0.345895    0.502444    11.00000    0.03184    0.01518 =
         0.02589   -0.00023   -0.00263    0.00219
C2    1    1.037878    0.353616    0.550023    11.00000    0.03831    0.02792 =
         0.04009    0.00593   -0.01029   -0.00405
F1    3    1.133465    0.358184    0.540020    11.00000    0.03258    0.05613 =
         0.07110    0.01761   -0.01964   -0.00526
F2    3    1.023647    0.314352    0.581202    11.00000    0.05794    0.04284 =
         0.04249    0.01836   -0.01822   -0.00416
F3    3    1.011477    0.397855    0.572399    11.00000    0.06794    0.03815 =
         0.03197   -0.00844   -0.01275   -0.00625
C3    1    0.871160    0.323000    0.515500    11.00000    0.03554    0.01972 =
         0.02546    0.00220   -0.00089   -0.00440
F4    3    0.808062    0.330295    0.479208    11.00000    0.03218    0.03260 =
         0.04001    0.00310   -0.00830   -0.00457
F5    3    0.836006    0.346952    0.554540    11.00000    0.04226    0.03267 =
         0.02775    0.00429    0.00896    0.00062
F6    3    0.871512    0.271469    0.524807    11.00000    0.04414    0.01859 =
         0.05586    0.00968    0.00182   -0.00263
C4    1    1.027525    0.306665    0.468431    11.00000    0.04628    0.02864 =
         0.04157   -0.00075    0.01335    0.00776
F7    3    0.964399    0.287476    0.434323    11.00000    0.06482    0.04116 =
         0.04778   -0.02372    0.00932   -0.00440
F8    3    1.061562    0.265653    0.492569    11.00000    0.05601    0.02345 =
         0.08722    0.01119    0.01990    0.01528
F9    3    1.102700    0.330564    0.445246    11.00000    0.05170    0.02842 =
         0.06484   -0.00177    0.02884    0.00513
RESI 0
RESI CCF3 7
RESI 0
RESI CCF3 8
RESI 0
RESI CCF3 9
Part 1 61
O1    2    0.119039    0.438282    0.062118    61.00000    0.03376    0.02696 =
         0.03086    0.00504    0.00470   -0.00543
C1    1    0.100753    0.390358    0.082948    61.00000    0.03755    0.02550 =
         0.02709    0.00501   -0.00268   -0.00646
C2    1    0.124085    0.391918    0.138714    61.00000    0.05465    0.04214 =
         0.03363    0.00601   -0.00318   -0.00602
F1    3    0.221328    0.397646    0.146051    61.00000    0.05199    0.07035 =
         0.05948    0.00908   -0.02311   -0.00590
F2    3    0.087899    0.348675    0.162305    61.00000    0.07390    0.05170 =
         0.03525    0.02079    0.00629   -0.00073
F3    3    0.086561    0.433433    0.159738    61.00000    0.08067    0.05618 =
         0.02486   -0.00200   -0.00489    0.01669
C3    1   -0.006246    0.370011    0.074718    61.00000    0.04375    0.03965 =
         0.04148    0.01507   -0.00805   -0.00787
F4    3   -0.038243    0.382656    0.030609    61.00000    0.06205    0.06356 =
         0.04863    0.01470   -0.03284   -0.02216
F5    3   -0.066192    0.393364    0.106341    61.00000    0.04193    0.05878 =
         0.07378    0.01707    0.01739    0.00212
F6    3   -0.018108    0.317875    0.079304    61.00000    0.05521    0.03323 =
         0.06363    0.00879   -0.00122   -0.01549
C4    1    0.172413    0.352527    0.057624    61.00000    0.04984    0.03365 =
         0.04885    0.00166    0.00745   -0.00393
F7    3    0.139550    0.340057    0.012908    61.00000    0.10418    0.03856 =
         0.05304   -0.00885    0.00513    0.00063
F8    3    0.184322    0.308681    0.083531    61.00000    0.05891    0.04419 =
         0.07851    0.02352    0.00229    0.00876
F9    3    0.262169    0.375510    0.052946    61.00000    0.04791    0.04775 =
         0.07879    0.00471    0.02420   -0.00446
Part 0
RESI 0
RESI CCF3 10
O1    2    0.020537    0.525826    0.099252    11.00000    0.03897    0.07295 =
         0.02299   -0.01476    0.00327    0.00133
C1    1   -0.050533    0.554973    0.120269    11.00000    0.04024    0.04102 =
         0.02454   -0.01060    0.00746   -0.00239
C2    1   -0.022064    0.614221    0.115961    11.00000    0.06704    0.05078 =
         0.03485   -0.00881    0.00284   -0.01518
F1    3    0.047409    0.629315    0.148846    11.00000    0.09983    0.06865 =
         0.04926   -0.01108   -0.01029   -0.03539
F2    3   -0.098563    0.644579    0.123461    11.00000    0.10260    0.04060 =
         0.06058   -0.00658    0.00909   -0.00304
F3    3    0.014227    0.625431    0.072061    11.00000    0.08120    0.07345 =
         0.04267    0.00851    0.01120   -0.03344
C3    1   -0.151446    0.543416    0.094162    11.00000    0.04341    0.03849 =
         0.03850    0.00131    0.00903   -0.00084
F4    3   -0.164724    0.492134    0.086460    11.00000    0.04965    0.04204 =
         0.05655   -0.00650   -0.01192   -0.00549
F5    3   -0.153188    0.566767    0.050941    11.00000    0.04661    0.06057 =
         0.04411    0.00804   -0.00192   -0.00759
F6    3   -0.227029    0.559051    0.119841    11.00000    0.04331    0.05846 =
         0.06265    0.00722    0.01889    0.00979
C4    1   -0.056415    0.538518    0.174555    11.00000    0.05766    0.04887 =
         0.02633   -0.00415    0.00356    0.00054
F7    3   -0.103425    0.492118    0.179805    11.00000    0.06616    0.04938 =
         0.04663    0.00534    0.00783   -0.00489
F8    3   -0.103737    0.573209    0.200838    11.00000    0.11140    0.06309 =
         0.02720   -0.00353    0.02665    0.02391
F9    3    0.034195    0.535132    0.193666    11.00000    0.06643    0.07264 =
         0.03213   -0.01412   -0.00902    0.00193
RESI 0
RESI CCF3 11
O1    2    0.179117    0.537849    0.030418    11.00000    0.02768    0.03311 =
         0.02852    0.00185   -0.00184   -0.01157
C1    1    0.271722    0.557401    0.041294    11.00000    0.02628    0.03519 =
         0.03013    0.00031   -0.00388   -0.00812
C2    1    0.349648    0.518765    0.023668    11.00000    0.03274    0.06194 =
         0.05212   -0.00205   -0.00083   -0.00615
F1    3    0.354268    0.477638    0.054052    11.00000    0.06019    0.05166 =
         0.08990    0.01169   -0.02118    0.00905
F2    3    0.440057    0.542172    0.021374    11.00000    0.02931    0.11375 =
         0.07547   -0.00982    0.00414   -0.01503
F3    3    0.327954    0.500642   -0.021047    11.00000    0.04279    0.09049 =
         0.05148   -0.02370   -0.00437    0.01364
C3    1    0.286716    0.610977    0.013403    11.00000    0.04923    0.05394 =
         0.04639    0.01398   -0.00603   -0.02408
F4    3    0.209913    0.640758    0.020089    11.00000    0.06666    0.03433 =
         0.06604    0.00874   -0.01550   -0.00393
F5    3    0.296782    0.600637   -0.034383    11.00000    0.06119    0.09629 =
         0.04338    0.02661   -0.00385   -0.02811
F6    3    0.366393    0.637757    0.030518    11.00000    0.06542    0.06644 =
         0.08391    0.03167   -0.02839   -0.04153
C4    1    0.286923    0.566179    0.097032    11.00000    0.04823    0.05315 =
         0.03140   -0.00009   -0.00654   -0.01709
F7    3    0.242887    0.610452    0.110949    11.00000    0.08337    0.06365 =
         0.04963   -0.02299   -0.00459   -0.00628
F8    3    0.382075    0.569655    0.109787    11.00000    0.05022    0.08049 =
         0.04094    0.01128   -0.01937   -0.02968
F9    3    0.245864    0.526331    0.121792    11.00000    0.06090    0.07165 =
         0.03159    0.01881   -0.00743   -0.02694
RESI 0

RESI FBEN 13
C1    1   -0.758708    0.708967    0.289211    11.00000    0.02872    0.02532 =
         0.03206    0.00439   -0.00402   -0.00535
C2    1   -0.755427    0.679568    0.247074    11.00000    0.02318    0.03417 =
         0.02291    0.00957    0.00276   -0.00264
C3    1   -0.806364    0.632329    0.242200    11.00000    0.04059    0.04184 =
         0.02281    0.00146   -0.00238   -0.01036
AFIX  43
H3    6   -0.804065    0.612473    0.212793    11.00000   -1.20000
AFIX   0
C4    1   -0.860977    0.614725    0.281495    11.00000    0.04926    0.04275 =
         0.02900    0.00415   -0.00137   -0.02300
AFIX  43
H4    6   -0.897763    0.582073    0.279413    11.00000   -1.20000
AFIX   0
C5    1   -0.863206    0.643792    0.323996    11.00000    0.05117    0.04697 =
         0.02490    0.00603    0.00542   -0.01390
AFIX  43
H5    6   -0.901434    0.630719    0.350817    11.00000   -1.20000
AFIX   0
C6    1   -0.810646    0.691927    0.328508    11.00000    0.04064    0.03689 =
         0.02898    0.00238    0.00287   -0.00364
AFIX  43
H6    6   -0.811398    0.711814    0.357939    11.00000   -1.20000
AFIX   0
F1    3   -0.704093    0.756092    0.289291    11.00000    0.04853    0.02805 =
         0.03720   -0.00177    0.00763   -0.01010
F2    3   -0.698058    0.700134    0.209762    11.00000    0.03463    0.03277 =
         0.02869    0.00652    0.00651   -0.00638
RESI 0
RESI FBEN 14
C1    1   -0.446311    0.888574    0.276723    11.00000    0.03347    0.02612 =
         0.04027   -0.00364   -0.00633   -0.00053
C2    1   -0.520726    0.879884    0.309251    11.00000    0.03231    0.02446 =
         0.04004    0.00029   -0.00913   -0.00242
C3    1   -0.520300    0.903106    0.354163    11.00000    0.05259    0.03850 =
         0.04436   -0.00435   -0.00989    0.00252
AFIX  43
H3    6   -0.573844    0.897464    0.376217    11.00000   -1.20000
AFIX   0
C4    1   -0.438759    0.935279    0.366450    11.00000    0.06729    0.03178 =
         0.05404   -0.01030   -0.01489   -0.00099
AFIX  43
H4    6   -0.435782    0.952240    0.397431    11.00000   -1.20000
AFIX   0
C5    1   -0.362877    0.942644    0.334225    11.00000    0.05398    0.03777 =
         0.06880   -0.01367   -0.01946   -0.00820
AFIX  43
H5    6   -0.307009    0.964271    0.343587    11.00000   -1.20000
AFIX   0
C6    1   -0.364387    0.919772    0.288464    11.00000    0.03463    0.03141 =
         0.06212    0.00337   -0.00627   -0.00603
AFIX  43
H6    6   -0.311284    0.925340    0.266140    11.00000   -1.20000
AFIX   0
F1    3   -0.455598    0.864052    0.231635    11.00000    0.03864    0.03375 =
         0.03374    0.00080   -0.00091   -0.00556
F2    3   -0.598911    0.847213    0.294493    11.00000    0.03804    0.03792 =
         0.04130   -0.00775    0.00151   -0.00940
RESI 0
RESI FBEN 15
C1    1    0.477771    0.384910    0.193832    11.00000    0.03474    0.03172 =
         0.03087    0.00911    0.00525   -0.00248
C2    1    0.560361    0.391708    0.222708    11.00000    0.03301    0.02063 =
         0.02599    0.00144    0.00445   -0.00015
C3    1    0.637930    0.424403    0.209647    11.00000    0.03906    0.02625 =
         0.04076   -0.00146    0.00369   -0.00299
AFIX  43
H3    6    0.694627    0.429245    0.229940    11.00000   -1.20000
AFIX   0
C4    1    0.630313    0.450474    0.165075    11.00000    0.04358    0.03313 =
         0.04634    0.00821    0.01262   -0.00709
AFIX  43
H4    6    0.683666    0.473103    0.154378    11.00000   -1.20000
AFIX   0
C5    1    0.547364    0.444238    0.136168    11.00000    0.05289    0.04578 =
         0.04191    0.01708    0.00726   -0.00395
AFIX  43
H5    6    0.543365    0.463337    0.106401    11.00000   -1.20000
AFIX   0
C6    1    0.469592    0.410306    0.150145    11.00000    0.04351    0.05260 =
         0.04026    0.01610   -0.00749   -0.00874
AFIX  43
H6    6    0.412723    0.404934    0.130056    11.00000   -1.20000
AFIX   0
F1    3    0.404549    0.350436    0.210148    11.00000    0.03277    0.04201 =
         0.03304    0.01205   -0.00451   -0.01041
F2    3    0.562001    0.363883    0.265740    11.00000    0.03686    0.03243 =
         0.02575    0.00286   -0.00161   -0.00713
RESI 0
RESI FBEN 16
C1    1    0.254027    0.181783    0.256782    11.00000    0.02598    0.03144 =
         0.02570   -0.00254   -0.00602   -0.00592
C2    1    0.235453    0.216579    0.219647    11.00000    0.02766    0.02622 =
         0.02317   -0.00632   -0.00108   -0.00394
C3    1    0.166807    0.205215    0.184154    11.00000    0.03514    0.03527 =
         0.02843   -0.00006   -0.00488   -0.00278
AFIX  43
H3    6    0.154705    0.229532    0.158651    11.00000   -1.20000
AFIX   0
C4    1    0.115445    0.156935    0.186682    11.00000    0.03757    0.04443 =
         0.03049   -0.00444   -0.00411   -0.01271
AFIX  43
H4    6    0.067604    0.147640    0.162360    11.00000   -1.20000
AFIX   0
C5    1    0.133121    0.122113    0.224273    11.00000    0.03731    0.03904 =
         0.03330   -0.00620   -0.00237   -0.01548
AFIX  43
H5    6    0.096150    0.089484    0.225758    11.00000   -1.20000
AFIX   0
C6    1    0.203760    0.133928    0.259818    11.00000    0.03443    0.03221 =
         0.03246    0.00382   -0.00289   -0.00749
AFIX  43
H6    6    0.216802    0.109753    0.285309    11.00000   -1.20000
AFIX   0
F1    3    0.323657    0.196936    0.290889    11.00000    0.04158    0.03739 =
         0.02994    0.00531   -0.01658   -0.00949
F2    3    0.289190    0.263617    0.220492    11.00000    0.03892    0.02846 =
         0.03010    0.00086   -0.00374   -0.00907
RESI 0
RESI FBEN 17
C1    1    0.629002    0.252046    0.366905    11.00000    0.03484    0.02538 =
         0.02628   -0.00456   -0.00488    0.00269
C2    1    0.565362    0.209514    0.371211    11.00000    0.02900    0.03243 =
         0.03650   -0.00167   -0.01008    0.00124
C3    1    0.582860    0.169542    0.403514    11.00000    0.04011    0.03454 =
         0.04388    0.00745   -0.00605   -0.00312
AFIX  43
H3    6    0.537484    0.140162    0.406817    11.00000   -1.20000
AFIX   0
C4    1    0.668222    0.173378    0.430964    11.00000    0.04705    0.03612 =
         0.03819    0.00537   -0.01132    0.00816
AFIX  43
H4    6    0.682005    0.146367    0.453712    11.00000   -1.20000
AFIX   0
C5    1    0.734244    0.216263    0.425735    11.00000    0.04345    0.03740 =
         0.04399   -0.00986   -0.02097    0.00609
AFIX  43
H5    6    0.793561    0.217753    0.444391    11.00000   -1.20000
AFIX   0
C6    1    0.715348    0.256921    0.393857    11.00000    0.03775    0.03596 =
         0.03762   -0.00796   -0.01154   -0.00087
AFIX  43
H6    6    0.759619    0.286779    0.390642    11.00000   -1.20000
AFIX   0
F1    3    0.603665    0.291143    0.333995    11.00000    0.03704    0.03050 =
         0.03164    0.00561   -0.00702   -0.00552
F2    3    0.480224    0.209430    0.343176    11.00000    0.03090    0.03974 =
         0.05332    0.01460   -0.01830   -0.00714
RESI 0
RESI CCF3 18
O1    2   -0.447877    0.710545    0.355376    11.00000    0.03868    0.07708 =
         0.02135   -0.00412    0.00074   -0.00632
C1    1   -0.432439    0.723674    0.402675    11.00000    0.04726    0.04084 =
         0.02597   -0.00024   -0.00228   -0.00539
C2    1   -0.386291    0.676018    0.429508    11.00000    0.05784    0.04343 =
         0.03830    0.00087   -0.00083   -0.00300
F1    3   -0.455338    0.638673    0.440370    11.00000    0.07358    0.05258 =
         0.06212    0.01254    0.00104   -0.02002
F2    3   -0.343765    0.690406    0.472006    11.00000    0.06512    0.06797 =
         0.03526    0.00611   -0.00491    0.00575
F3    3   -0.318632    0.655110    0.402215    11.00000    0.05265    0.06954 =
         0.05204   -0.00934    0.00202    0.01163
C3    1   -0.358238    0.771302    0.407364    11.00000    0.08112    0.04292 =
         0.04776    0.00185   -0.00770   -0.01136
F4    3   -0.376780    0.806036    0.371872    11.00000    0.09676    0.04943 =
         0.08669    0.02126    0.00263   -0.00985
F5    3   -0.265252    0.757907    0.402523    11.00000    0.05471    0.06945 =
         0.06095   -0.00246   -0.01136   -0.02703
F6    3   -0.365602    0.795260    0.449931    11.00000    0.15036    0.06226 =
         0.06955   -0.03145    0.00991   -0.03263
C4    1   -0.532071    0.735350    0.425479    11.00000    0.06731    0.07184 =
         0.03251    0.00414    0.00424    0.01225
F7    3   -0.560938    0.782768    0.410127    11.00000    0.09468    0.08051 =
         0.07558    0.01615    0.01492    0.04182
F8    3   -0.528414    0.736630    0.474015    11.00000    0.08693    0.09483 =
         0.03470   -0.00371    0.01503    0.01939
F9    3   -0.601793    0.699858    0.411539    11.00000    0.04172    0.09805 =
         0.05644    0.00170    0.00812   -0.00344
RESI 0
RESI CCF3 19
Part 1 101
O1    2   -0.284623    0.726677    0.294761   101.00000    0.02797    0.05235 =
         0.03884    0.01317    0.00168   -0.00695
C1    1   -0.203460    0.738901    0.268787   101.00000    0.02208    0.03793 =
         0.03520    0.01078   -0.00246   -0.00397
C2    1   -0.213546    0.712849    0.217502   101.00000    0.03912    0.05254 =
         0.03915    0.00139    0.00491    0.00383
F1    3   -0.201655    0.661427    0.220470   101.00000    0.07018    0.04313 =
         0.07755   -0.00642    0.01972    0.00025
F2    3   -0.150020    0.734140    0.184877   101.00000    0.05862    0.06304 =
         0.04786    0.00473    0.02536   -0.00328
F3    3   -0.305678    0.719635    0.199673   101.00000    0.03941    0.08087 =
         0.02908    0.00228   -0.00410   -0.00929
C3    1   -0.185680    0.799207    0.261928   101.00000    0.03420    0.04279 =
         0.05244    0.01310    0.00345    0.00205
F4    3   -0.198957    0.823840    0.304188   101.00000    0.05323    0.04872 =
         0.05967   -0.01019    0.00447   -0.00659
F5    3   -0.251528    0.817327    0.229723   101.00000    0.05127    0.04825 =
         0.07262    0.02326   -0.01203    0.01219
F6    3   -0.094860    0.812306    0.246602   101.00000    0.04552    0.04464 =
         0.06831    0.01755    0.01681   -0.00987
C4    1   -0.112799    0.716341    0.294587   101.00000    0.02913    0.04738 =
         0.07142    0.03135   -0.00991   -0.00523
F7    3   -0.085811    0.746987    0.332824   101.00000    0.05279    0.07438 =
         0.07440    0.03053   -0.03612   -0.02475
F8    3   -0.035957    0.713116    0.266428   101.00000    0.03032    0.08777 =
         0.10559    0.04743    0.00407    0.01473
F9    3   -0.136472    0.668157    0.312790   101.00000    0.06079    0.04743 =
         0.09291    0.04330   -0.01510   -0.01018
Part 0
RESI 0
RESI CCF3 20
Part 1 91
O1    2   -0.431725    0.650398    0.267705    91.00000    0.08669    0.02240 =
         0.04073   -0.00248    0.02203   -0.01675
C1    1   -0.461732    0.599014    0.269596    91.00000    0.03850    0.01688 =
         0.03051    0.00066   -0.00137   -0.00087
C2    1   -0.507715    0.584291    0.219188    91.00000    0.06366    0.03565 =
         0.02768   -0.00851   -0.00791    0.02014
F1    3   -0.594080    0.606204    0.213039    91.00000    0.08711    0.08279 =
         0.03179   -0.01508   -0.02415    0.04979
F2    3   -0.522663    0.532376    0.213214    91.00000    0.05471    0.04187 =
         0.05503   -0.02262   -0.01718    0.01147
F3    3   -0.451349    0.600870    0.182979    91.00000    0.09457    0.05303 =
         0.03061    0.00126    0.01025    0.01915
C3    1   -0.373037    0.564193    0.279946    91.00000    0.03596    0.03839 =
         0.03185   -0.00471   -0.00552    0.00322
F4    3   -0.317260    0.584560    0.315426    91.00000    0.03634    0.09393 =
         0.04701   -0.02509   -0.01272    0.00956
F5    3   -0.316003    0.559811    0.241166    91.00000    0.03963    0.04879 =
         0.04836   -0.00968    0.00521   -0.00157
F6    3   -0.404580    0.514625    0.292894    91.00000    0.05592    0.03955 =
         0.05606    0.01750    0.00481    0.01793
C4    1   -0.540567    0.589712    0.309951    91.00000    0.03486    0.02528 =
         0.03430    0.00012   -0.00359   -0.00120
F7    3   -0.500265    0.585107    0.353627    91.00000    0.04602    0.05030 =
         0.02717    0.01298    0.00202    0.00498
F8    3   -0.598235    0.547096    0.301666    91.00000    0.04626    0.03578 =
         0.06410   -0.00992    0.00813   -0.01512
F9    3   -0.598847    0.630958    0.311804    91.00000    0.04166    0.03922 =
         0.03572   -0.00613   -0.00352    0.01121
Part 0
RESI 0
RESI CCF3 21
Part 1 51
O1    2    0.086689    0.034412   -0.088503    51.00000    0.04078    0.04339 =
         0.02210   -0.00297    0.00225    0.02170
C1    1    0.051362    0.028701   -0.134939    51.00000    0.04755    0.03334 =
         0.01870    0.00667   -0.00165    0.01405
C2    1   -0.061742    0.018937   -0.139411    51.00000    0.04345    0.05396 =
         0.05611    0.00018    0.00462    0.01334
F1    3   -0.090511   -0.029448   -0.126477    51.00000    0.06392    0.05060 =
         0.14947   -0.00158    0.02692   -0.01637
F2    3   -0.097759    0.027263   -0.181068    51.00000    0.04537    0.10161 =
         0.05710   -0.01190   -0.01342    0.01961
F3    3   -0.102720    0.050123   -0.106852    51.00000    0.04426    0.09736 =
         0.07165   -0.03488    0.00151    0.01626
C3    1    0.085003    0.078424   -0.163991    51.00000    0.07088    0.04643 =
         0.04843    0.01515   -0.01911   -0.01583
F4    3    0.174190    0.094872   -0.150231    51.00000    0.06320    0.08177 =
         0.10084   -0.00123    0.00115   -0.02485
F5    3    0.025555    0.118106   -0.154406    51.00000    0.11111    0.03583 =
         0.11861    0.00110   -0.06718    0.00243
F6    3    0.078802    0.071941   -0.211475    51.00000    0.11227    0.08956 =
         0.03994    0.03474    0.00637    0.00801
C4    1    0.100850   -0.020475   -0.156218    51.00000    0.04725    0.04466 =
         0.05352   -0.01134   -0.00801    0.01543
F7    3    0.195409   -0.007298   -0.163556    51.00000    0.03930    0.09284 =
         0.13483   -0.03959   -0.00266    0.01326
F8    3    0.060908   -0.035988   -0.198132    51.00000    0.07076    0.07800 =
         0.06000   -0.03936   -0.00537    0.00364
F9    3    0.094884   -0.059910   -0.126076    51.00000    0.11489    0.03204 =
         0.08494    0.00929   -0.02211    0.01878
Part 0
RESI 0
RESI CCF3 22
Part 1 111
O1    2    0.186072    0.048469   -0.004793   111.00000    0.02396    0.07014 =
         0.13256    0.00284   -0.01326    0.00343
C1    1    0.277068    0.030778    0.001629   111.00000    0.02372    0.03813 =
         0.05932    0.00538   -0.01206   -0.00632
C2    1    0.322738    0.049810    0.050841   111.00000    0.09384    0.03664 =
         0.08413    0.00590   -0.03832   -0.00511
F1    3    0.334499    0.102325    0.051682   111.00000    0.15399    0.03842 =
         0.15917    0.00505   -0.10609   -0.02050
F2    3    0.410265    0.028951    0.059990   111.00000    0.08466    0.06508 =
         0.11913    0.03118   -0.06169   -0.00857
F3    3    0.267970    0.036918    0.088611   111.00000    0.16629    0.09626 =
         0.05977   -0.01522   -0.02012   -0.03049
C3    1    0.281031   -0.029409   -0.000732   111.00000    0.04372    0.04551 =
         0.06239    0.01121   -0.01990   -0.00704
F4    3    0.221892   -0.047865   -0.036006   111.00000    0.08926    0.04933 =
         0.05837   -0.00343   -0.02642   -0.01886
F5    3    0.253010   -0.050491    0.041146   111.00000    0.14750    0.05686 =
         0.06756    0.02138   -0.01773   -0.04795
F6    3    0.370770   -0.044736   -0.010342   111.00000    0.06503    0.06562 =
         0.13133   -0.00584   -0.01304    0.02551
C4    1    0.338511    0.055139   -0.040847   111.00000    0.05252    0.06967 =
         0.09516    0.03804   -0.00101   -0.01445
F7    3    0.319377    0.028944   -0.081830   111.00000    0.08264    0.13908 =
         0.07883    0.02045    0.03363   -0.00519
F8    3    0.432778    0.061291   -0.027590   111.00000    0.04149    0.14891 =
         0.19211    0.07666   -0.00315   -0.02327
F9    3    0.316159    0.105850   -0.048376   111.00000    0.11665    0.06502 =
         0.12685    0.05363   -0.01445   -0.01342
Part 0
RESI 0
RESI CCF3 23
Part 1 141
O1    2    0.008917    0.105010   -0.015328   141.00000    0.03328    0.02579 =
         0.05468   -0.01793   -0.00765    0.00210
C1    1    0.009794    0.156120   -0.002166   141.00000    0.03700    0.02045 =
         0.03099   -0.00213   -0.00372   -0.00296
C2    1    0.081695    0.166427    0.041706   141.00000    0.06443    0.03459 =
         0.05254   -0.01220   -0.02073   -0.00081
F1    3    0.175219    0.172694    0.026379   141.00000    0.05452    0.05029 =
         0.09201   -0.01164   -0.03304   -0.00820
F2    3    0.062288    0.208906    0.066997   141.00000    0.11972    0.04281 =
         0.06289   -0.02661   -0.03338    0.01113
F3    3    0.078972    0.125358    0.071815   141.00000    0.11541    0.05523 =
         0.03896    0.00407   -0.02658    0.01257
C3    1   -0.096415    0.168913    0.013950   141.00000    0.04627    0.03201 =
         0.05214   -0.00865    0.00447    0.00318
F4    3   -0.161473    0.150297   -0.018491   141.00000    0.03913    0.04938 =
         0.08382   -0.01216   -0.00384    0.00045
F5    3   -0.117753    0.147801    0.056237   141.00000    0.07264    0.05145 =
         0.05824   -0.00700    0.03243   -0.00223
F6    3   -0.106042    0.220999    0.017320   141.00000    0.06378    0.03207 =
         0.09064   -0.01642    0.01130    0.01430
C4    1    0.043051    0.191341   -0.045408   141.00000    0.04269    0.04776 =
         0.04764    0.01233    0.00124    0.00243
F7    3   -0.028891    0.192599   -0.078810   141.00000    0.07380    0.09166 =
         0.04484    0.02429   -0.00811    0.01654
F8    3    0.066203    0.240909   -0.030803   141.00000    0.07734    0.03349 =
         0.09797    0.01968    0.00846   -0.00522
F9    3    0.120831    0.171456   -0.067183   141.00000    0.05152    0.07083 =
         0.05498    0.01388    0.01645    0.00616
Part 0
RESI 0
RESI CCF3 24
Part 1 21
O1    2    0.558538    0.146792    0.217613    21.00000    0.03005    0.01828 =
         0.06759    0.00809    0.00172    0.00229
C1    1    0.574018    0.095603    0.229972    21.00000    0.03487    0.01871 =
         0.03632    0.00299    0.00401   -0.00357
C2    1    0.577029    0.061180    0.182993    21.00000    0.05519    0.04835 =
         0.04150   -0.00652   -0.01107   -0.00573
F1    3    0.485685    0.054613    0.164547    21.00000    0.08394    0.06199 =
         0.05966    0.00687   -0.03208   -0.03081
F2    3    0.609450    0.013375    0.193441    21.00000    0.07978    0.03768 =
         0.10891   -0.02726    0.01456    0.00631
F3    3    0.634711    0.084566    0.150827    21.00000    0.08428    0.08940 =
         0.03841   -0.01123    0.01036   -0.00346
C3    1    0.674814    0.091408    0.257686    21.00000    0.06508    0.02476 =
         0.03733    0.00732   -0.01822   -0.00332
F4    3    0.682910    0.129429    0.291919    21.00000    0.09569    0.04990 =
         0.03395    0.00004   -0.01016   -0.03233
F5    3    0.748888    0.098780    0.227695    21.00000    0.03541    0.04208 =
         0.07175    0.00316   -0.00983    0.00289
F6    3    0.682545    0.045319    0.280222    21.00000    0.07809    0.04167 =
         0.10031    0.03268   -0.03926   -0.01909
C4    1    0.488760    0.074979    0.263715    21.00000    0.05776    0.03401 =
         0.07809   -0.00243    0.02732   -0.01484
F7    3    0.499853    0.098215    0.308140    21.00000    0.12074    0.07929 =
         0.07900   -0.02863    0.06114   -0.03023
F8    3    0.490956    0.022527    0.268915    21.00000    0.07859    0.02780 =
         0.09822    0.01673    0.01026   -0.00526
F9    3    0.404428    0.088821    0.246613    21.00000    0.03420    0.05038 =
         0.17760    0.01933    0.03174   -0.00024
Part 0
RESI 0
RESI CCF3 25
Part 1 41
O1    2    0.721758    0.217987    0.220623    41.00000    0.02786    0.02453 =
         0.02865    0.00098    0.00124   -0.00138
C1    1    0.810868    0.243321    0.213647    41.00000    0.02231    0.03052 =
         0.02852   -0.00266   -0.00266   -0.00615
C2    1    0.881055    0.228030    0.256254    41.00000    0.02873    0.06206 =
         0.04081    0.01730   -0.00250   -0.00176
F1    3    0.911560    0.178971    0.248244    41.00000    0.04681    0.05739 =
         0.06983    0.02541   -0.00294    0.01419
F2    3    0.960475    0.259906    0.258988    41.00000    0.03292    0.09912 =
         0.06580   -0.00287   -0.01195   -0.02448
F3    3    0.834837    0.228585    0.298358    41.00000    0.05514    0.10989 =
         0.02289   -0.00153   -0.00544   -0.01442
C3    1    0.798352    0.303902    0.214310    41.00000    0.05050    0.03022 =
         0.05457   -0.01052    0.00824   -0.00142
F4    3    0.719530    0.316140    0.188068    41.00000    0.04897    0.03041 =
         0.09424    0.01097    0.00375    0.00989
F5    3    0.778669    0.320696    0.259830    41.00000    0.06916    0.05500 =
         0.07272   -0.04035    0.01793   -0.00825
F6    3    0.874684    0.331790    0.198440    41.00000    0.06604    0.03244 =
         0.09063   -0.00210    0.02080   -0.01934
C4    1    0.855030    0.227570    0.163559    41.00000    0.03449    0.03934 =
         0.02946   -0.00140    0.01077    0.00147
F7    3    0.811172    0.252405    0.127020    41.00000    0.04495    0.05743 =
         0.03435    0.01519    0.00539   -0.00120
F8    3    0.951785    0.241530    0.161596    41.00000    0.03301    0.06481 =
         0.04032    0.01792    0.01390    0.00494
F9    3    0.840940    0.176370    0.156677    41.00000    0.08459    0.02980 =
         0.04571   -0.00601    0.02265    0.00174
Part 0
RESI 0
RESI CCF3 26
Part 1 81
O1    2    0.593680    0.221697    0.138486    81.00000    0.03036    0.05309 =
         0.02293    0.00636   -0.00204   -0.00744
C1    1    0.539146    0.224808    0.097751    81.00000    0.03783    0.03492 =
         0.01774    0.00256    0.00065   -0.00158
C2    1    0.551735    0.173513    0.068078    81.00000    0.05336    0.04664 =
         0.04033   -0.01449   -0.00915    0.00652
F1    3    0.645287    0.162943    0.063549    81.00000    0.06104    0.05413 =
         0.07977   -0.01974    0.01108    0.01124
F2    3    0.514461    0.178714    0.023034    81.00000    0.09208    0.10331 =
         0.03549   -0.02665   -0.01133    0.00482
F3    3    0.505070    0.133289    0.088577    81.00000    0.05444    0.03624 =
         0.09269   -0.01010   -0.00158   -0.00231
C3    1    0.428616    0.229297    0.109764    81.00000    0.03580    0.04206 =
         0.03532   -0.00309   -0.00294    0.00113
F4    3    0.409167    0.277312    0.125849    81.00000    0.05237    0.05581 =
         0.06801   -0.01968    0.00601    0.00932
F5    3    0.401749    0.196632    0.145912    81.00000    0.02746    0.06761 =
         0.05042    0.01368   -0.00088   -0.00897
F6    3    0.367589    0.219542    0.072177    81.00000    0.04293    0.06190 =
         0.05878    0.00624   -0.02151   -0.00017
C4    1    0.575491    0.273118    0.067027    81.00000    0.04381    0.04005 =
         0.03966    0.01486    0.00153   -0.00276
F7    3    0.590437    0.314624    0.094706    81.00000    0.07675    0.03420 =
         0.07788    0.00209    0.01107   -0.00666
F8    3    0.511655    0.284580    0.032116    81.00000    0.07484    0.09777 =
         0.07776    0.06647   -0.02177   -0.01096
F9    3    0.662422    0.264473    0.046616    81.00000    0.05496    0.08529 =
         0.04382    0.02278    0.01701   -0.00540
Part 0
RESI 0
RESI 27
C1    1    0.317404    0.296635    0.382626    11.00000    0.05684    0.03240 =
         0.02211   -0.00996    0.01341   -0.00543
C2    1    0.242926    0.301000    0.347590    11.00000    0.03382    0.04975 =
         0.02867   -0.02172    0.01136   -0.01133
C3    1    0.243657    0.344057    0.315576    11.00000    0.02797    0.05559 =
         0.03138   -0.01849   -0.00162    0.00836
C4    1    0.320121    0.382957    0.318472    11.00000    0.04406    0.02735 =
         0.03001   -0.00541    0.00392    0.01390
C5    1    0.394560    0.379497    0.354337    11.00000    0.03055    0.02319 =
         0.02523   -0.00806    0.00693    0.00095
C6    1    0.393820    0.335838    0.386473    11.00000    0.03387    0.02705 =
         0.02005   -0.00687    0.00361    0.00333
C7    1    0.313016    0.251398    0.418828    11.00000    0.11623    0.03126 =
         0.03675   -0.00029    0.02532   -0.01676
AFIX 137
H7A   6    0.259150    0.256294    0.442058    11.00000   -1.50000
H7B   6    0.375847    0.250578    0.436604    11.00000   -1.50000
H7C   6    0.301215    0.218069    0.401232    11.00000   -1.50000
AFIX   0
C8    1    0.157508    0.259513    0.344868    11.00000    0.05472    0.08052 =
         0.06436   -0.03879    0.03269   -0.03535
AFIX 137
H8A   6    0.097478    0.274309    0.358116    11.00000   -1.50000
H8B   6    0.174211    0.228509    0.364043    11.00000   -1.50000
H8C   6    0.146192    0.249182    0.310705    11.00000   -1.50000
AFIX   0
C9    1    0.160501    0.350510    0.278759    11.00000    0.04511    0.09234 =
         0.05585   -0.03298   -0.01775    0.02787
AFIX 137
H9A   6    0.155515    0.387941    0.270781    11.00000   -1.50000
H9B   6    0.097955    0.336972    0.292868    11.00000   -1.50000
H9C   6    0.174525    0.330770    0.248936    11.00000   -1.50000
AFIX   0
C10   1    0.319424    0.429321    0.284379    11.00000    0.08466    0.03434 =
         0.03934   -0.00111   -0.00550    0.02055
AFIX 137
H10A  6    0.290895    0.459235    0.301095    11.00000   -1.50000
H10B  6    0.279664    0.419978    0.255413    11.00000   -1.50000
H10C  6    0.387259    0.439004    0.274382    11.00000   -1.50000
AFIX   0
C11   1    0.472909    0.422994    0.360800    11.00000    0.04944    0.02911 =
         0.04130   -0.00981    0.00545   -0.00944
AFIX 137
H11A  6    0.484321    0.429301    0.395765    11.00000   -1.50000
H11B  6    0.450870    0.455320    0.345400    11.00000   -1.50000
H11C  6    0.534455    0.412630    0.345437    11.00000   -1.50000
AFIX   0
C12   1    0.474432    0.334644    0.424995    11.00000    0.06236    0.05078 =
         0.02724   -0.00687   -0.00866    0.01383
AFIX 137
H12A  6    0.455536    0.355506    0.453383    11.00000   -1.50000
H12B  6    0.536444    0.349533    0.411379    11.00000   -1.50000
H12C  6    0.483408    0.298123    0.435115    11.00000   -1.50000
AFIX   0
RESI 0
RESI 28
C1    1   -0.646245    0.879720    0.148533    11.00000    0.03162    0.03239 =
         0.07106    0.03074   -0.01494   -0.00379
C2    1   -0.664399    0.835845    0.118834    11.00000    0.02936    0.05825 =
         0.02828    0.01726   -0.00303    0.00872
C3    1   -0.741278    0.797963    0.130790    11.00000    0.03398    0.03581 =
         0.02619    0.00144   -0.01305    0.00458
C4    1   -0.797785    0.805626    0.172680    11.00000    0.02687    0.03609 =
         0.03120    0.01228   -0.00871   -0.00113
C5    1   -0.778703    0.849751    0.202584    11.00000    0.03290    0.04309 =
         0.03265   -0.00018   -0.00678    0.01540
C6    1   -0.701932    0.886617    0.190592    11.00000    0.04299    0.02748 =
         0.05725   -0.00186   -0.02437    0.00498
C7    1   -0.569463    0.921217    0.133254    11.00000    0.05381    0.07795 =
         0.14021    0.07064   -0.02867   -0.02837
AFIX 137
H7A   6   -0.577255    0.953249    0.152638    11.00000   -1.50000
H7B   6   -0.577885    0.929287    0.098481    11.00000   -1.50000
H7C   6   -0.503332    0.908092    0.138709    11.00000   -1.50000
AFIX   0
C8    1   -0.609152    0.829352    0.072248    11.00000    0.05183    0.12915 =
         0.04364    0.02663    0.01171    0.03046
AFIX 137
H8A   6   -0.645002    0.845586    0.045397    11.00000   -1.50000
H8B   6   -0.602981    0.791721    0.065483    11.00000   -1.50000
H8C   6   -0.543162    0.846481    0.075245    11.00000   -1.50000
AFIX   0
C9    1   -0.762147    0.751333    0.097838    11.00000    0.07400    0.05216 =
         0.04992   -0.02069   -0.02815    0.01982
AFIX 137
H9A   6   -0.832094    0.740066    0.100328    11.00000   -1.50000
H9B   6   -0.721096    0.722302    0.107755    11.00000   -1.50000
H9C   6   -0.746852    0.761246    0.063960    11.00000   -1.50000
AFIX   0
C10   1   -0.883731    0.767781    0.184956    11.00000    0.02687    0.05367 =
         0.09068    0.03355   -0.00542   -0.00071
AFIX 137
H10A  6   -0.945951    0.785575    0.180623    11.00000   -1.50000
H10B  6   -0.877945    0.756173    0.218987    11.00000   -1.50000
H10C  6   -0.882893    0.737113    0.163199    11.00000   -1.50000
AFIX   0
C11   1   -0.841895    0.859045    0.246504    11.00000    0.05974    0.11793 =
         0.03828   -0.00760    0.00145    0.04198
AFIX 137
H11A  6   -0.866724    0.894710    0.245029    11.00000   -1.50000
H11B  6   -0.802470    0.855307    0.276303    11.00000   -1.50000
H11C  6   -0.897770    0.833190    0.246870    11.00000   -1.50000
AFIX   0
C12   1   -0.682769    0.935183    0.221911    11.00000    0.09400    0.03507 =
         0.11910   -0.02159   -0.06868    0.01902
AFIX 137
H12A  6   -0.727264    0.962666    0.211894    11.00000   -1.50000
H12B  6   -0.614044    0.948103    0.217785    11.00000   -1.50000
H12C  6   -0.694593    0.926225    0.256332    11.00000   -1.50000
AFIX   0
RESI 0
RESI CCF3 29
PART 2  -21
O1    2    0.594886    0.146257    0.215856   -21.00000    0.03565    0.03262 =
         0.06533    0.00562   -0.00840    0.00495
C1    1    0.550983    0.098119    0.216040   -21.00000    0.04746    0.03266 =
         0.04519   -0.00312    0.00797    0.00298
C2    1    0.458089    0.097063    0.182126   -21.00000    0.06480    0.03573 =
         0.06850   -0.01584   -0.01153   -0.00884
F1    3    0.486274    0.095625    0.135279   -21.00000    0.08802    0.07024 =
         0.07099   -0.02233   -0.01050   -0.00957
F2    3    0.397247    0.056992    0.191999   -21.00000    0.06604    0.05326 =
         0.12224    0.01502    0.00158   -0.02088
F3    3    0.404346    0.138339    0.191331   -21.00000    0.03962    0.05734 =
         0.07484    0.00227   -0.00261    0.00488
C3    1    0.515632    0.082911    0.267922   -21.00000    0.06300    0.03816 =
         0.04986    0.00751    0.00378    0.00544
F4    3    0.591505    0.092204    0.298700   -21.00000    0.06148    0.16019 =
         0.04620   -0.00926    0.00105   -0.00517
F5    3    0.437982    0.110570    0.280971   -21.00000    0.07473    0.05505 =
         0.05880    0.01094    0.01790    0.03011
F6    3    0.483494    0.032132    0.270278   -21.00000    0.09393    0.03395 =
         0.10546    0.01084    0.04428   -0.00555
C4    1    0.628108    0.059447    0.198222   -21.00000    0.05469    0.03908 =
         0.05764   -0.01441    0.00507    0.00159
F7    3    0.696664    0.051200    0.231868   -21.00000    0.06026    0.06587 =
         0.07435    0.00880    0.00639    0.02650
F8    3    0.584024    0.013628    0.185624   -21.00000    0.08350    0.05257 =
         0.11879   -0.04533    0.02114   -0.00341
F9    3    0.673263    0.078093    0.158942   -21.00000    0.06279    0.09278 =
         0.04441   -0.00641    0.01468    0.02072
PART 0
RESI 0
RESI CCF3 30
PART 2  -31
O1    2    0.807587    0.452626    0.502310   -31.00000    0.01866    0.02468 =
         0.03099   -0.00650    0.00100   -0.00298
C1    1    0.740314    0.480434    0.526898   -31.00000    0.01753    0.03297 =
         0.02471   -0.00414    0.00112    0.00125
C2    1    0.696061    0.521096    0.491356   -31.00000    0.03415    0.04362 =
         0.04147    0.00932    0.00234    0.01489
F1    3    0.630334    0.498497    0.460926   -31.00000    0.03831    0.06944 =
         0.05647   -0.00079   -0.01297    0.01531
F2    3    0.652704    0.559638    0.515350   -31.00000    0.05698    0.04147 =
         0.06202    0.00289    0.01333    0.02410
F3    3    0.769297    0.542972    0.464779   -31.00000    0.05062    0.04341 =
         0.05071    0.01675    0.01578    0.01452
C3    1    0.787714    0.509054    0.571014   -31.00000    0.02979    0.03722 =
         0.03347   -0.00597    0.00376    0.00128
F4    3    0.848311    0.479733    0.596880   -31.00000    0.03930    0.04526 =
         0.03310   -0.02012   -0.01517    0.00497
F5    3    0.841330    0.550916    0.557138   -31.00000    0.03390    0.03408 =
         0.04382   -0.01585   -0.00050   -0.00764
F6    3    0.720672    0.524532    0.603098   -31.00000    0.04683    0.04813 =
         0.03840   -0.01088    0.00883    0.00470
C4    1    0.656443    0.440241    0.543598   -31.00000    0.03131    0.02903 =
         0.04497   -0.00591    0.00842    0.00121
F7    3    0.686343    0.415204    0.583131   -31.00000    0.05661    0.04450 =
         0.04825    0.01690    0.02446    0.00366
F8    3    0.575729    0.465541    0.554635   -31.00000    0.02190    0.04153 =
         0.04536   -0.00367    0.00863    0.00114
F9    3    0.636060    0.406574    0.507273   -31.00000    0.03666    0.04291 =
         0.06588   -0.01905    0.00135   -0.01505
PART 0
RESI 0
RESI CCF3 31
PART 2  -41
O1    2    0.701109    0.242361    0.219163   -41.00000    0.02952    0.01189 =
         0.03376   -0.00347    0.00492   -0.00393
C1    1    0.800740    0.243255    0.221859   -41.00000    0.02861    0.04172 =
         0.03463   -0.00068    0.00330    0.00024
C2    1    0.838394    0.294892    0.248575   -41.00000    0.04016    0.05796 =
         0.06852   -0.01313    0.00144   -0.01088
F1    3    0.789478    0.335428    0.230645   -41.00000    0.06450    0.05005 =
         0.09043   -0.00754    0.00569   -0.00734
F2    3    0.933488    0.305626    0.239326   -41.00000    0.03434    0.08339 =
         0.12120   -0.01498   -0.01348   -0.02386
F3    3    0.821311    0.289782    0.295446   -41.00000    0.06548    0.07880 =
         0.05143   -0.03489   -0.01801   -0.00051
C3    1    0.833303    0.193864    0.250770   -41.00000    0.05500    0.05479 =
         0.05492    0.00862   -0.01034    0.01572
F4    3    0.831008    0.152376    0.221115   -41.00000    0.08064    0.05894 =
         0.11545   -0.01628   -0.00290    0.02737
F5    3    0.774475    0.185773    0.289190   -41.00000    0.07169    0.07204 =
         0.05489    0.02778   -0.00938    0.00167
F6    3    0.926165    0.203596    0.265851   -41.00000    0.05174    0.08412 =
         0.06838    0.01346   -0.01016    0.02280
C4    1    0.844013    0.243251    0.169559   -41.00000    0.03189    0.08077 =
         0.04476    0.00551    0.00302    0.01027
F7    3    0.795293    0.206595    0.142294   -41.00000    0.04547    0.13445 =
         0.02783   -0.02679    0.00772    0.01302
F8    3    0.938660    0.230298    0.169593   -41.00000    0.03174    0.09967 =
         0.05676    0.01186    0.01731    0.00672
F9    3    0.833145    0.290380    0.149055   -41.00000    0.07658    0.11756 =
         0.08714    0.06501    0.03056    0.00796
PART 0
RESI 0
RESI FBEN 32
PART 0  11
C1    1   -0.467397    0.717759    0.120108    11.00000    0.02568    0.03646 =
         0.02367    0.00749   -0.00323   -0.00373
C2    1   -0.414545    0.765253    0.119350    11.00000    0.03077    0.02912 =
         0.03486    0.00540   -0.00454    0.00014
C3    1   -0.336556    0.773355    0.088684    11.00000    0.04733    0.04113 =
         0.04360    0.00574    0.00964   -0.00808
AFIX  43
H3    6   -0.299694    0.806056    0.088236    11.00000   -1.20000
AFIX   0
C4    1   -0.312533    0.732264    0.058029    11.00000    0.05565    0.05358 =
         0.04625   -0.00456    0.02166   -0.00957
AFIX  43
H4    6   -0.258433    0.736884    0.036150    11.00000   -1.20000
AFIX   0
C5    1   -0.366074    0.684838    0.058884    11.00000    0.06467    0.05172 =
         0.03937   -0.01027    0.01551   -0.01134
AFIX  43
H5    6   -0.348664    0.657245    0.037497    11.00000   -1.20000
AFIX   0
C6    1   -0.444981    0.676987    0.090592    11.00000    0.04582    0.03890 =
         0.03346   -0.00286    0.00198   -0.01230
AFIX  43
H6    6   -0.481964    0.644341    0.091640    11.00000   -1.20000
AFIX   0
F1    3   -0.544226    0.713497    0.152135    11.00000    0.03256    0.03898 =
         0.04112   -0.00070    0.01140   -0.00903
F2    3   -0.442435    0.803143    0.151701    11.00000    0.03503    0.02974 =
         0.04510    0.00239    0.00813   -0.00206
PART 0
RESI 0
RESI CCF3 33
PART 2  -61
O1    2    0.109657    0.436524    0.060239   -61.00000    0.06285    0.03383 =
         0.04729    0.02495   -0.01959   -0.01062
C1    1    0.100253    0.387671    0.079710   -61.00000    0.05558    0.02553 =
         0.03087    0.01368   -0.00830   -0.01087
C2    1    0.000362    0.361558    0.063068   -61.00000    0.05804    0.03925 =
         0.03797    0.00275   -0.00158   -0.01363
F1    3    0.004982    0.343675    0.018032   -61.00000    0.08202    0.04287 =
         0.04000   -0.01226   -0.01917   -0.00108
F2    3   -0.027643    0.322068    0.092684   -61.00000    0.07355    0.03558 =
         0.07246    0.00575    0.01813   -0.02712
F3    3   -0.068540    0.398106    0.064978   -61.00000    0.05557    0.05472 =
         0.07296    0.00124    0.00514   -0.01044
C3    1    0.103193    0.392022    0.136321   -61.00000    0.09234    0.04097 =
         0.04001    0.00545   -0.01501   -0.01292
F4    3    0.177657    0.425658    0.149504   -61.00000    0.09008    0.05263 =
         0.06999    0.00052   -0.03511   -0.01559
F5    3    0.020413    0.409085    0.153563   -61.00000    0.11118    0.05394 =
         0.04011    0.00614    0.01733   -0.01565
F6    3    0.123214    0.345767    0.156468   -61.00000    0.10700    0.05213 =
         0.04028    0.01709   -0.00233   -0.00243
C4    1    0.186370    0.353645    0.063342   -61.00000    0.05737    0.04054 =
         0.07158    0.01346    0.00284   -0.00536
F7    3    0.269964    0.366242    0.087199   -61.00000    0.05998    0.06877 =
         0.11986    0.01056   -0.01428   -0.01070
F8    3    0.167881    0.302444    0.073089   -61.00000    0.06201    0.03119 =
         0.08959    0.01621   -0.00137    0.00562
F9    3    0.201962    0.357370    0.015579   -61.00000    0.08425    0.05058 =
         0.07971    0.00710    0.02031    0.00393
PART 0
RESI 0
RESI CCF3 34
PART 2  -71
O1    2    0.925047    0.065864    0.568070   -71.00000    0.07108    0.02712 =
         0.03026   -0.00649   -0.00044    0.00167
C1    1    0.912473    0.114442    0.586287   -71.00000    0.06743    0.02775 =
         0.04322   -0.00787    0.00759    0.00324
C2    1    0.869375    0.111080    0.638789   -71.00000    0.06420    0.03422 =
         0.04425   -0.00773    0.00929   -0.00062
F1    3    0.884818    0.064910    0.659371   -71.00000    0.06771    0.03389 =
         0.03927   -0.00491    0.00538   -0.01104
F2    3    0.911157    0.148416    0.667073   -71.00000    0.07222    0.03487 =
         0.04909   -0.01150    0.01332   -0.00711
F3    3    0.772331    0.116641    0.639345   -71.00000    0.06167    0.06311 =
         0.05591   -0.01062    0.00972    0.00090
C3    1    0.842123    0.145337    0.553193   -71.00000    0.08086    0.03533 =
         0.04799   -0.01057    0.00494    0.01755
F4    3    0.888951    0.161936    0.513396   -71.00000    0.11295    0.03308 =
         0.05107   -0.00639    0.01195    0.01029
F5    3    0.764157    0.115087    0.539437   -71.00000    0.08311    0.05341 =
         0.05349   -0.00654   -0.00391    0.01513
F6    3    0.809430    0.187290    0.576281   -71.00000    0.09903    0.03400 =
         0.06464   -0.00900    0.01018    0.02350
C4    1    1.016183    0.143322    0.588633   -71.00000    0.06938    0.04146 =
         0.05993   -0.00923    0.00993   -0.00555
F7    3    1.062622    0.142444    0.546045   -71.00000    0.08206    0.04574 =
         0.06384   -0.01392    0.01865   -0.00181
F8    3    1.007864    0.193223    0.601787   -71.00000    0.09524    0.04159 =
         0.06117   -0.01516    0.02220   -0.01621
F9    3    1.071321    0.119337    0.621692   -71.00000    0.06344    0.05175 =
         0.06992   -0.00857    0.00168   -0.00700
PART 0
RESI 0

RESI CCF3 36
PART 2  -91
O1    2   -0.449467    0.646161    0.297132   -91.00000    0.09824    0.02552 =
         0.03404   -0.00951   -0.00181    0.00243
C1    1   -0.448353    0.598910    0.273929   -91.00000    0.06492    0.02929 =
         0.03732   -0.01560   -0.01714    0.00384
C2    1   -0.384331    0.602288    0.226997   -91.00000    0.08928    0.06839 =
         0.06334    0.00138    0.01365    0.04074
F1    3   -0.404125    0.645804    0.202734   -91.00000    0.06516    0.07635 =
         0.05913    0.01910    0.01603    0.01723
F2    3   -0.407348    0.564036    0.194863   -91.00000    0.18780    0.07175 =
         0.04524   -0.00325    0.01036    0.05168
F3    3   -0.289266    0.604000    0.239719   -91.00000    0.07942    0.07945 =
         0.13819    0.00067    0.01712    0.05543
C3    1   -0.406279    0.558670    0.310400   -91.00000    0.06561    0.04174 =
         0.05539   -0.00120   -0.01330    0.01162
F4    3   -0.477438    0.544317    0.341531   -91.00000    0.10126    0.03491 =
         0.07391   -0.00707    0.01061   -0.00668
F5    3   -0.329139    0.578883    0.334972   -91.00000    0.04668    0.10398 =
         0.05715   -0.01798   -0.00988    0.01661
F6    3   -0.373374    0.517500    0.286448   -91.00000    0.07157    0.04083 =
         0.05840    0.01109   -0.00521    0.02685
C4    1   -0.555717    0.581069    0.260278   -91.00000    0.07136    0.05511 =
         0.06802   -0.00220   -0.03229    0.00300
F7    3   -0.615726    0.591208    0.297612   -91.00000    0.06313    0.07349 =
         0.07755    0.01646   -0.02162    0.00855
F8    3   -0.566018    0.529378    0.253328   -91.00000    0.09113    0.06191 =
         0.14780   -0.02871   -0.02902   -0.02040
F9    3   -0.586082    0.608044    0.222072   -91.00000    0.09655    0.09651 =
         0.04633   -0.01634   -0.03285    0.05255
PART 0
RESI 0
RESI CCF3 37
PART 2  -101
O1    2   -0.294568    0.742069    0.291029  -101.00000    0.04162    0.04708 =
         0.03038   -0.01815    0.00450   -0.01596
C1    1   -0.203390    0.744953    0.271077  -101.00000    0.03502    0.06767 =
         0.04323    0.01571    0.00046   -0.00202
C2    1   -0.212166    0.758902    0.216127  -101.00000    0.04637    0.06240 =
         0.04262    0.01671    0.01638    0.00030
F1    3   -0.247056    0.716711    0.191788  -101.00000    0.06171    0.08331 =
         0.05035   -0.00027   -0.00308    0.00341
F2    3   -0.126061    0.773195    0.196075  -101.00000    0.06036    0.13628 =
         0.08966    0.04834    0.03592   -0.00889
F3    3   -0.270657    0.798016    0.207786  -101.00000    0.06610    0.06355 =
         0.06982    0.02170   -0.01248    0.00163
C3    1   -0.132600    0.784796    0.298841  -101.00000    0.09911    0.10016 =
         0.09266    0.04542   -0.03851   -0.06899
F4    3   -0.161655    0.787750    0.345386  -101.00000    0.19170    0.12044 =
         0.07109    0.02447   -0.06701   -0.04778
F5    3   -0.134111    0.832996    0.281284  -101.00000    0.14217    0.10665 =
         0.13119    0.05938   -0.06864   -0.08590
F6    3   -0.040892    0.766646    0.297756  -101.00000    0.09542    0.21133 =
         0.15801    0.07227   -0.07016   -0.04956
C4    1   -0.152368    0.691213    0.274357  -101.00000    0.07704    0.08876 =
         0.08662    0.01711   -0.01286    0.02780
F7    3   -0.121381    0.683685    0.319671  -101.00000    0.06098    0.06223 =
         0.09048    0.04400   -0.00995   -0.00483
F8    3   -0.076284    0.690476    0.244683  -101.00000    0.10486    0.12863 =
         0.08202    0.01335   -0.00406    0.08284
F9    3   -0.209370    0.650583    0.260660  -101.00000    0.16835    0.09719 =
         0.12359   -0.00589   -0.03557    0.00745
PART 0
RESI 0
RESI CCF3 38
PART 2  -111
O1    2    0.182414    0.048613    0.004062  -111.00000    0.03301    0.04380 =
         0.00555   -0.01184   -0.00570    0.00452
C1    1    0.279116    0.036381    0.002750  -111.00000    0.02971    0.03020 =
         0.06551    0.00832   -0.00458    0.00047
C2    1    0.320049    0.036868    0.056627  -111.00000    0.04602    0.04782 =
         0.07309    0.00698   -0.00705   -0.00094
F1    3    0.292738    0.081195    0.078349  -111.00000    0.06358    0.07035 =
         0.08319   -0.01311   -0.01715    0.01450
F2    3    0.418448    0.034872    0.056402  -111.00000    0.03543    0.06929 =
         0.11304    0.02257   -0.02339   -0.00219
F3    3    0.277594   -0.002919    0.080902  -111.00000    0.06185    0.06997 =
         0.07258    0.02612    0.01585    0.00738
C3    1    0.287174   -0.019474   -0.018594  -111.00000    0.05415    0.04174 =
         0.07613   -0.00531   -0.01867    0.01320
F4    3    0.283965   -0.020626   -0.066801  -111.00000    0.09342    0.12470 =
         0.07702   -0.03129   -0.01759    0.03122
F5    3    0.207238   -0.048263   -0.004410  -111.00000    0.06608    0.04720 =
         0.11057   -0.00834   -0.02167   -0.00492
F6    3    0.364753   -0.043146   -0.000931  -111.00000    0.06127    0.05612 =
         0.13157    0.01013   -0.01328    0.03123
C4    1    0.346364    0.075367   -0.027106  -111.00000    0.02702    0.07755 =
         0.09317    0.04875   -0.01545   -0.00540
F7    3    0.305175    0.087061   -0.069786  -111.00000    0.08813    0.08444 =
         0.08686    0.05102   -0.02171    0.00189
F8    3    0.431503    0.053852   -0.038773  -111.00000    0.03422    0.14843 =
         0.15010    0.08896    0.01566    0.00747
F9    3    0.360083    0.120880   -0.006648  -111.00000    0.07707    0.06778 =
         0.13460    0.05205   -0.04083   -0.03912
PART 0
RESI 0
RESI CCF3 12
PART 2  -51
O1    2    0.042501    0.040303   -0.088101   -51.00000    0.10230    0.06273 =
         0.04118   -0.02101    0.03021    0.00159
C1    1    0.054471    0.034016   -0.136519   -51.00000    0.07156    0.03735 =
         0.03510   -0.01139    0.01279    0.00640
C2    1    0.143878    0.063838   -0.161113   -51.00000    0.07522    0.05876 =
         0.07889   -0.00649    0.01449   -0.01934
F1    3    0.161075    0.109815   -0.139737   -51.00000    0.07540    0.06141 =
         0.10757   -0.01349    0.01678   -0.01219
F2    3    0.126196    0.067499   -0.208551   -51.00000    0.12473    0.11045 =
         0.06192    0.00972    0.03950   -0.01808
F3    3    0.226988    0.040115   -0.160705   -51.00000    0.07070    0.08823 =
         0.20169   -0.04503    0.01895   -0.01547
C3    1    0.062779   -0.024844   -0.149215   -51.00000    0.07586    0.04131 =
         0.04238   -0.00998    0.00921   -0.00395
F4    3   -0.016272   -0.050401   -0.132016   -51.00000    0.12337    0.06731 =
         0.11867   -0.04978    0.04996   -0.05475
F5    3    0.142049   -0.046788   -0.130933   -51.00000    0.12077    0.04487 =
         0.06633   -0.00162   -0.00767    0.03270
F6    3    0.069247   -0.031893   -0.197353   -51.00000    0.07941    0.07776 =
         0.05067   -0.04049   -0.00372    0.00978
C4    1   -0.037548    0.058875   -0.159627   -51.00000    0.09017    0.05900 =
         0.11682   -0.00206   -0.01263    0.01431
F7    3   -0.122635    0.055282   -0.137057   -51.00000    0.08720    0.11249 =
         0.12091   -0.03875   -0.00745    0.02804
F8    3   -0.057789    0.036422   -0.203464   -51.00000    0.07539    0.12233 =
         0.09203    0.00229   -0.02609    0.02891
F9    3   -0.017466    0.110598   -0.154654   -51.00000    0.11684    0.05332 =
         0.13591   -0.01011   -0.08532    0.03032
PART 0
RESI 0

RESI CCF3 35
PART 2  131
O1    2    0.600528    0.217503    0.137414   131.00000    0.03036    0.05309 =
         0.02293    0.00636   -0.00204   -0.00744
C1    1    0.537971    0.228393    0.100342   131.00000    0.03941    0.04370 =
         0.02365   -0.00061   -0.00430   -0.00005
C2    1    0.591643    0.219701    0.051056   131.00000    0.05179    0.05946 =
         0.02588   -0.00088    0.00057    0.00479
F1    3    0.644379    0.263095    0.038544   131.00000    0.05897    0.07678 =
         0.04520    0.02623    0.01159    0.00163
F2    3    0.530279    0.208969    0.014312   131.00000    0.09129    0.09711 =
         0.03283   -0.01397   -0.01777    0.00259
F3    3    0.652289    0.180416    0.054228   131.00000    0.05987    0.05658 =
         0.05929   -0.01561    0.00570    0.00854
C3    1    0.445212    0.190817    0.104298   131.00000    0.03667    0.05108 =
         0.05174    0.00078   -0.00863   -0.00049
F4    3    0.414296    0.188190    0.150426   131.00000    0.02546    0.06703 =
         0.05437    0.01163   -0.00452    0.00011
F5    3    0.466818    0.142708    0.090007   131.00000    0.05028    0.04391 =
         0.08052   -0.00245   -0.00389   -0.00260
F6    3    0.369751    0.206480    0.077755   131.00000    0.04028    0.06111 =
         0.05384    0.00202   -0.01199    0.00160
C4    1    0.508571    0.286672    0.104006   131.00000    0.05908    0.04524 =
         0.05156    0.00523    0.00395    0.00904
F7    3    0.436859    0.293457    0.135915   131.00000    0.05388    0.06112 =
         0.06158   -0.00957    0.00351    0.01152
F8    3    0.481064    0.304531    0.060641   131.00000    0.11335    0.06521 =
         0.06437    0.02362   -0.01504    0.01170
F9    3    0.587844    0.315897    0.118070   131.00000    0.06881    0.03361 =
         0.05930    0.00685    0.00589    0.00194
PART 0
RESI 0
RESI CCF3 39
PART 3  121
O1    2    0.568200    0.213596    0.136048   121.00000    0.03036    0.05309 =
         0.02293    0.00636   -0.00204   -0.00744
C1    1    0.540606    0.241844    0.096224   121.00000    0.04019    0.04204 =
         0.01590    0.00010   -0.00175    0.00013
C2    1    0.426820    0.249607    0.098037   121.00000    0.03927    0.06316 =
         0.02256    0.00586   -0.00236   -0.00197
F1    3    0.380137    0.204671    0.111330   121.00000    0.03996    0.05905 =
         0.04895    0.00485   -0.00706    0.00250
F2    3    0.391035    0.266856    0.055872   121.00000    0.05266    0.07005 =
         0.03005    0.00465   -0.01325    0.00590
F3    3    0.409104    0.284192    0.133113   121.00000    0.05084    0.06452 =
         0.04994   -0.00971    0.00536    0.00997
C3    1    0.596327    0.296740    0.096857   121.00000    0.06197    0.03386 =
         0.05622    0.00733    0.00995   -0.00092
F4    3    0.687477    0.293425    0.079467   121.00000    0.05613    0.05468 =
         0.04320    0.01467    0.00915   -0.01475
F5    3    0.603161    0.315258    0.142370   121.00000    0.07275    0.02649 =
         0.04831    0.00303   -0.00562    0.00557
F6    3    0.549768    0.331974    0.071071   121.00000    0.07103    0.04062 =
         0.04373    0.00669    0.00951    0.00607
C4    1    0.568493    0.212627    0.048314   121.00000    0.05124    0.05399 =
         0.02366   -0.00977   -0.00479    0.00011
F7    3    0.659088    0.196443    0.051060   121.00000    0.05604    0.05813 =
         0.05148   -0.01452    0.00428    0.01426
F8    3    0.564786    0.245725    0.010385   121.00000    0.07476    0.07438 =
         0.02187    0.00052   -0.00203    0.00751
F9    3    0.509315    0.170730    0.042357   121.00000    0.07911    0.06600 =
         0.04953   -0.02181   -0.00403   -0.01169
PART 0
RESI 0
RESI CCF3 40
PART 2  -141
O1    2    0.031990    0.103849   -0.008155  -141.00000    0.04181    0.03680 =
         0.05569   -0.00491   -0.01879    0.00151
C1    1    0.022261    0.155468    0.000381  -141.00000    0.04775    0.03573 =
         0.04575    0.00019   -0.00937   -0.00387
C2    1   -0.062622    0.165187    0.036768  -141.00000    0.06163    0.04434 =
         0.05245   -0.00887    0.00103   -0.00422
F1    3   -0.149126    0.154247    0.015310  -141.00000    0.04923    0.04305 =
         0.07102   -0.00654    0.00349    0.00027
F2    3   -0.059306    0.214391    0.053331  -141.00000    0.11870    0.06632 =
         0.08882   -0.04439   -0.01440    0.00240
F3    3   -0.056474    0.134099    0.075505  -141.00000    0.06604    0.11775 =
         0.08453    0.03948    0.01212   -0.00290
C3    1    0.119524    0.179213    0.023395  -141.00000    0.05858    0.05578 =
         0.07819   -0.01754   -0.02629   -0.00705
F4    3    0.195155    0.163987   -0.002878  -141.00000    0.05452    0.04316 =
         0.09445   -0.01060   -0.01940   -0.00968
F5    3    0.128655    0.164083    0.069412  -141.00000    0.16748    0.10914 =
         0.05122   -0.05348   -0.04541    0.00996
F6    3    0.122156    0.231250    0.023459  -141.00000    0.10871    0.05622 =
         0.14036   -0.05073   -0.00159   -0.02691
C4    1    0.003598    0.185623   -0.047946  -141.00000    0.06506    0.07053 =
         0.05031    0.01857   -0.00178    0.01969
F7    3    0.085302    0.189141   -0.074464  -141.00000    0.06500    0.06216 =
         0.04990    0.00790    0.00164    0.01154
F8    3   -0.022067    0.234256   -0.036596  -141.00000    0.10974    0.06482 =
         0.13319    0.02373    0.03048    0.03735
F9    3   -0.068014    0.161720   -0.074103  -141.00000    0.06740    0.09309 =
         0.05696    0.02756   -0.02047    0.02346
PART 0
RESI 0
HKLF 4




REM  P1_a.res in P-1
REM wR2 = 0.1484, GooF = S = 1.026, Restrained GooF = 0.853 for all data
REM R1 = 0.0543 for 35455 Fo > 4sig(Fo) and 0.0746 for all 44723 data
REM 4542 parameters refined using 134045 restraints

END

WGHT      0.0867      3.4177

REM Highest difference peak  0.820,  deepest hole -0.833,  1-sigma level  0.085
Q1    1   0.1808  0.0513  0.0706  11.00000  0.05    0.82
Q2    1  -0.5674  0.7671  0.2271  11.00000  0.05    0.76
Q3    1  -0.1177 -0.0148 -0.1537  11.00000  0.05    0.72
Q4    1  -0.2955  0.8139  0.3123  11.00000  0.05    0.64
Q5    1  -0.4440  0.7786  0.4756  11.00000  0.05    0.62
Q6    1  -0.5787  0.7786  0.1872  11.00000  0.05    0.60
Q7    1  -0.4196  0.8192  0.4151  11.00000  0.05    0.59
Q8    1   0.4012  0.3090  0.2735  11.00000  0.05    0.58
Q9    1   0.4200  0.2947  0.3089  11.00000  0.05    0.57
Q10   1  -0.4954  0.6356  0.4063  11.00000  0.05    0.56
Q11   1  -0.5217  0.7964  0.2007  11.00000  0.05    0.56
Q12   1   0.6007  0.0505  0.3012  11.00000  0.05    0.56
Q13   1  -0.4378  0.7447  0.3543  11.00000  0.05    0.55
Q14   1   0.5954 -0.0915  0.5173  11.00000  0.05    0.54
Q15   1  -0.5688  0.6963  0.4581  11.00000  0.05    0.54
Q16   1   0.6167  0.1426  0.2960  11.00000  0.05    0.53
Q17   1   0.3684 -0.0066 -0.0712  11.00000  0.05    0.53
Q18   1   0.4423  0.0556  0.0088  11.00000  0.05    0.51
Q19   1  -0.0425  0.0620 -0.1362  11.00000  0.05    0.51
Q20   1  -0.6129  0.6917  0.3770  11.00000  0.05    0.51
Q21   1   1.1006  0.0971  0.5558  11.00000  0.05    0.50
Q22   1   0.9595 -0.0169  0.5709  11.00000  0.05    0.47
Q23   1   0.3997  0.5965  0.0127  11.00000  0.05    0.46
Q24   1   0.4601  0.2644  0.2973  11.00000  0.05    0.46
Q25   1   0.4357  0.2805  0.2626  11.00000  0.05    0.46
Q26   1   0.2147 -0.0195  0.0587  11.00000  0.05    0.46
Q27   1   0.0746  0.4534  0.0885  11.00000  0.05    0.45
Q28   1   0.1753 -0.0487  0.0550  11.00000  0.05    0.45
Q29   1  -0.0601  0.0991 -0.1377  11.00000  0.05    0.45
Q30   1   0.3377 -0.0214 -0.0316  11.00000  0.05    0.44
Q31   1   0.2583  0.6207  0.0542  11.00000  0.05    0.44
Q32   1   0.7071  0.0547  0.5252  11.00000  0.05    0.44
Q33   1   0.1796 -0.0179 -0.1296  11.00000  0.05    0.44
Q34   1   0.3554  0.2759  0.3021  11.00000  0.05    0.44
Q35   1   0.2581  0.0226  0.0451  11.00000  0.05    0.43
Q36   1   0.3965  0.0993  0.2069  11.00000  0.05    0.43
Q37   1   0.4119  0.2584  0.3174  11.00000  0.05    0.42
Q38   1   0.3283  0.5479 -0.0083  11.00000  0.05    0.42
Q39   1   0.6535  0.1574  0.0998  11.00000  0.05    0.42
Q40   1  -0.3927  0.6391  0.2891  11.00000  0.05    0.42
Q41   1   0.7290 -0.1139  0.5503  11.00000  0.05    0.42
Q42   1   1.0222 -0.1591  0.5786  11.00000  0.05    0.41
Q43   1   1.0811  0.1760  0.5961  11.00000  0.05    0.41
Q44   1  -0.5333  0.6292  0.2136  11.00000  0.05    0.41
Q45   1   0.3470  0.0254  0.0759  11.00000  0.05    0.41
Q46   1   0.0431 -0.0526 -0.1052  11.00000  0.05    0.40
Q47   1   0.6573 -0.0585  0.4869  11.00000  0.05    0.40
Q48   1   0.2950  0.1187  0.0088  11.00000  0.05    0.39
Q49   1  -0.6582  0.7610  0.2038  11.00000  0.05    0.39
Q50   1  -0.4185  0.7199  0.3240  11.00000  0.05    0.39
Q51   1   0.1883  0.0308 -0.0358  11.00000  0.05    0.39
Q52   1  -0.2835  0.7096  0.2679  11.00000  0.05    0.39
Q53   1  -0.0592  0.7917  0.2673  11.00000  0.05    0.38
Q54   1   0.1988  0.5074  0.0418  11.00000  0.05    0.38
Q55   1   0.0600  0.5522  0.1665  11.00000  0.05    0.38
Q56   1   0.6851 -0.0295  0.5895  11.00000  0.05    0.38
Q57   1   0.1944 -0.0323  0.0388  11.00000  0.05    0.38
Q58   1   0.5780  0.0173  0.5440  11.00000  0.05    0.38
Q59   1  -0.5993  0.7166  0.4477  11.00000  0.05    0.37
Q60   1   1.1494  0.3423  0.4752  11.00000  0.05    0.37
Q61   1   0.0573  0.2234 -0.0704  11.00000  0.05    0.37
Q62   1   0.9169 -0.1283  0.6206  11.00000  0.05    0.37
Q63   1   0.0624  0.1610  0.0783  11.00000  0.05    0.37
Q64   1   0.2109  0.0663 -0.1273  11.00000  0.05    0.36
Q65   1   0.9887 -0.0496  0.5808  11.00000  0.05    0.36
Q66   1   0.6657  0.0268  0.5155  11.00000  0.05    0.36
Q67   1  -0.0563  0.0263 -0.1705  11.00000  0.05    0.36
Q68   1   0.2639  0.0325 -0.1250  11.00000  0.05    0.36
Q69   1   1.1429 -0.0982  0.5158  11.00000  0.05    0.35
Q70   1  -0.7159  0.8576  0.1955  11.00000  0.05    0.35
Q71   1   0.8898  0.1416  0.5722  11.00000  0.05    0.35
Q72   1  -0.0735  0.4530  0.1674  11.00000  0.05    0.35
Q73   1   0.3566  0.0904 -0.0167  11.00000  0.05    0.35
Q74   1   0.1620  0.5390  0.0554  11.00000  0.05    0.35
Q75   1   0.6958  0.0015  0.6183  11.00000  0.05    0.35
Q76   1  -0.1153  0.0636 -0.1589  11.00000  0.05    0.35
Q77   1   0.6787 -0.0489  0.5052  11.00000  0.05    0.35
Q78   1   0.0030  0.4919  0.0100  11.00000  0.05    0.35
Q79   1  -0.6158  0.7519  0.2441  11.00000  0.05    0.35
Q80   1   0.7538  0.4787  0.5593  11.00000  0.05    0.34
Q81   1   0.2820 -0.0593 -0.0301  11.00000  0.05    0.34
Q82   1   0.4404  0.0927  0.2118  11.00000  0.05    0.34
Q83   1  -0.6004  0.7939  0.2379  11.00000  0.05    0.34
Q84   1  -0.1010  0.6746  0.2487  11.00000  0.05    0.34
Q85   1  -0.4644  0.6067  0.2171  11.00000  0.05    0.34
Q86   1   0.5712  0.2462  0.1458  11.00000  0.05    0.34
Q87   1   0.0228  0.3489  0.0408  11.00000  0.05    0.34
Q88   1  -0.1207  0.4458  0.0791  11.00000  0.05    0.34
Q89   1   0.2366  0.3834  0.1141  11.00000  0.05    0.34
Q90   1   1.0161  0.0775  0.6532  11.00000  0.05    0.34
Q91   1   1.1342  0.1574  0.5966  11.00000  0.05    0.34
Q92   1   0.4152  0.2095  0.0442  11.00000  0.05    0.33
Q93   1   0.1873  0.1007 -0.1125  11.00000  0.05    0.33
Q94   1  -0.2852  0.7449  0.4403  11.00000  0.05    0.33
Q95   1  -0.4119  0.6563  0.1027  11.00000  0.05    0.33
Q96   1  -0.6578  0.8733  0.1684  11.00000  0.05    0.33
Q97   1  -0.4646  0.5499  0.1973  11.00000  0.05    0.33
Q98   1   0.0400  0.4378  0.0710  11.00000  0.05    0.33
Q99   1   0.5616  0.0310  0.2534  11.00000  0.05    0.33
Q100  1  -0.3420  0.7055  0.4331  11.00000  0.05    0.33
Q101  1   1.0944  0.1200  0.5809  11.00000  0.05    0.33
Q102  1  -0.4633  0.7187  0.2815  11.00000  0.05    0.33
Q103  1   0.0473  0.3909  0.1366  11.00000  0.05    0.33
Q104  1   0.3132  0.5019  0.1173  11.00000  0.05    0.33
Q105  1  -0.4421  0.7731  0.4354  11.00000  0.05    0.33
Q106  1   0.1574  0.1723 -0.0211  11.00000  0.05    0.32
Q107  1   0.5673  0.2015  0.0062  11.00000  0.05    0.32
Q108  1   0.2552  0.1907  0.2287  11.00000  0.05    0.32
Q109  1   0.2264  0.2034  0.2399  11.00000  0.05    0.32
Q110  1   0.2185  0.6306  0.0868  11.00000  0.05    0.32
Q111  1   1.0770  0.0667  0.6525  11.00000  0.05    0.32
Q112  1   1.0387 -0.1131  0.6915  11.00000  0.05    0.32
Q113  1  -0.1447  0.1992 -0.0020  11.00000  0.05    0.32
Q114  1   0.1607  0.1699 -0.0404  11.00000  0.05    0.32
Q115  1  -0.0780  0.0101 -0.2098  11.00000  0.05    0.32
Q116  1   0.6985  0.2401  0.0566  11.00000  0.05    0.32
Q117  1   0.9359  0.4604  0.4389  11.00000  0.05    0.32
Q118  1   0.4178 -0.0157 -0.0353  11.00000  0.05    0.32
Q119  1   1.0394  0.4811  0.3232  11.00000  0.05    0.31
Q120  1   0.9607  0.0524  0.5780  11.00000  0.05    0.31
;
_shelx_res_checksum              10360