# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_szt20221228_0m
_database_code_depnum_ccdc_archive 'CCDC 2248470'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C H2 Cl2), C62 H46'
_chemical_formula_sum            'C62.50 H47 Cl'
_chemical_formula_weight         833.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1114(8)
_cell_length_b                   17.2949(10)
_cell_length_c                   19.1195(11)
_cell_angle_alpha                92.959(2)
_cell_angle_beta                 105.254(2)
_cell_angle_gamma                90.553(2)
_cell_volume                     4494.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      72.925
_cell_measurement_theta_min      4.521
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1382 before and 0.0994 after correction. The Ratio of minimum to maximum transmission is 0.8211. The \l/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.496
_exptl_crystal_size_min          0.374
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93144
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.204
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      104.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16269
_reflns_number_total             17143
_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.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         17143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.1218
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+16.6797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3018
_refine_ls_wR_factor_ref         0.3038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C03G(H0AA,HA)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00J(H00J), C00T(H00T), C00Z(H00Z), C013(H013),
 C016(H016), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01F), C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02F),
 C02C(H02D), C02D(H02E), C02E(H02H), C02G(H02G), C02H(H02J), C02I(H02I),
 C02J(H02L), C02K(H02K), C02L(H02M), C02M(H02P), C02N(H02N), C02O(H02O),
 C02R(H02R), C02W(H02W), C02Y(H02Y), C034(H034), C035(H035), C03A(H03J),
 C03B(H03K), C03E(H03Z)
2.c Idealised Me refined as rotating group:
 C01X(H01E,H01I,H01J), C024(H02A,H02B,H02C), C02V(H02Q,H02S,H02T), C030(H03A,
 H03B,H03C), C032(H03R,H03S,H03T), C033(H03U,H03V,H03W), C036(H03X,H03Y,H),
 C037(H03D,H03E,H03F), C038(H03G,H03H,H03I), C03H(H03L,H03M,H03N), C03I(H03O,
 H03P,H03Q), C03J(H03,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl01 Cl -0.22376(15) 0.77340(9) 0.19796(9) 0.0663(5) Uani 1 1 d . . . . .
Cl02 Cl -0.31819(19) 0.69667(13) 0.05864(10) 0.0889(7) Uani 1 1 d . . . . .
C003 C 0.7324(3) 0.89061(19) 0.4703(2) 0.0185(7) Uani 1 1 d . . . . .
C004 C 0.0445(3) 0.7062(2) 0.5147(2) 0.0177(7) Uani 1 1 d . . . . .
C005 C 0.0925(3) 0.66449(19) 0.4673(2) 0.0179(7) Uani 1 1 d . . . . .
C006 C 0.6971(3) 0.8927(2) 0.5952(2) 0.0197(7) Uani 1 1 d . . . . .
C007 C 0.2362(3) 0.4678(2) 0.5559(2) 0.0216(8) Uani 1 1 d . . . . .
C008 C 0.0425(3) 0.8464(2) 0.6295(2) 0.0234(8) Uani 1 1 d . . . . .
H008 H 0.061398 0.867417 0.590128 0.028 Uiso 1 1 calc R . . . .
C009 C 0.1989(3) 0.6082(2) 0.5738(2) 0.0184(7) Uani 1 1 d . . . . .
C00A C 0.7443(3) 1.0309(2) 0.5815(2) 0.0213(8) Uani 1 1 d . . . . .
C00B C 0.7505(3) 0.7775(2) 0.7616(2) 0.0198(7) Uani 1 1 d . . . . .
C00C C 0.2244(3) 0.5374(2) 0.6020(2) 0.0212(8) Uani 1 1 d . . . . .
C00D C 0.7478(3) 0.9165(2) 0.7499(2) 0.0199(7) Uani 1 1 d . . . . .
C00E C -0.0456(3) 0.7394(2) 0.4848(2) 0.0200(7) Uani 1 1 d . . . . .
H00E H -0.078059 0.766989 0.515629 0.024 Uiso 1 1 calc R . . . .
C00F C 0.5869(3) 0.7888(2) 0.6112(2) 0.0191(7) Uani 1 1 d . . . . .
C00G C 0.5839(3) 0.8294(2) 0.4872(2) 0.0190(7) Uani 1 1 d . . . . .
C00H C 0.0932(3) 0.7145(2) 0.5921(2) 0.0191(7) Uani 1 1 d . . . . .
C00I C 0.5411(3) 0.8247(2) 0.4107(2) 0.0203(7) Uani 1 1 d . . . . .
C00J C 0.6729(3) 1.0483(2) 0.5196(2) 0.0210(8) Uani 1 1 d . . . . .
H00J H 0.611660 1.020786 0.506937 0.025 Uiso 1 1 calc R . . . .
C00K C 0.7287(3) 0.9656(2) 0.6261(2) 0.0201(7) Uani 1 1 d . . . . .
C00L C 0.2374(3) 0.59854(19) 0.4502(2) 0.0181(7) Uani 1 1 d . . . . .
C00M C 0.2524(3) 0.7354(2) 0.7458(2) 0.0227(8) Uani 1 1 d . . . . .
C00N C 0.0611(3) 0.6224(2) 0.2631(2) 0.0203(7) Uani 1 1 d . . . . .
C00O C 0.5455(3) 0.7378(2) 0.6567(2) 0.0210(8) Uani 1 1 d . . . . .
C00P C 0.1724(3) 0.6691(2) 0.6209(2) 0.0189(7) Uani 1 1 d . . . . .
C00Q C 0.6686(3) 0.8354(2) 0.6407(2) 0.0192(7) Uani 1 1 d . . . . .
C00R C 0.7771(3) 0.9293(2) 0.8270(2) 0.0235(8) Uani 1 1 d . . . . .
C00S C 0.6899(3) 0.8837(2) 0.3930(2) 0.0211(8) Uani 1 1 d . . . . .
C00T C 0.8331(3) 1.0732(2) 0.6002(2) 0.0218(8) Uani 1 1 d . . . . .
H00T H 0.882617 1.061837 0.642470 0.026 Uiso 1 1 calc R . . . .
C00U C 0.7420(3) 0.9812(2) 0.7039(2) 0.0216(8) Uani 1 1 d . . . . .
C00V C 0.5363(3) 0.7918(2) 0.5348(2) 0.0211(8) Uani 1 1 d . . . . .
C00W C 0.1791(3) 0.6236(2) 0.4968(2) 0.0185(7) Uani 1 1 d . . . . .
C00X C 0.1038(3) 0.6290(2) 0.3436(2) 0.0193(7) Uani 1 1 d . . . . .
C00Y C 0.2333(3) 0.5275(2) 0.6784(2) 0.0218(8) Uani 1 1 d . . . . .
C00Z C 0.7486(3) 0.9067(2) 0.3467(2) 0.0249(8) Uani 1 1 d . . . . .
H00Z H 0.720872 0.905103 0.295672 0.030 Uiso 1 1 calc R . . . .
C010 C 0.0524(3) 0.6634(2) 0.3901(2) 0.0191(7) Uani 1 1 d . . . . .
C011 C 0.1993(3) 0.6013(2) 0.3732(2) 0.0182(7) Uani 1 1 d . . . . .
C012 C 0.0509(3) 0.7679(2) 0.6398(2) 0.0208(7) Uani 1 1 d . . . . .
C013 C 0.2607(3) 0.8099(2) 0.7195(2) 0.0237(8) Uani 1 1 d . . . . .
H013 H 0.244546 0.815471 0.668567 0.028 Uiso 1 1 calc R . . . .
C014 C 0.7235(3) 0.8411(2) 0.7180(2) 0.0195(7) Uani 1 1 d . . . . .
C015 C 0.6733(3) 0.8705(2) 0.5170(2) 0.0183(7) Uani 1 1 d . . . . .
C016 C 0.8321(3) 0.9149(2) 0.4968(2) 0.0207(7) Uani 1 1 d . . . . .
H016 H 0.861538 0.918209 0.547632 0.025 Uiso 1 1 calc R . . . .
C017 C 0.2224(3) 0.6680(2) 0.6986(2) 0.0202(7) Uani 1 1 d . . . . .
C018 C 0.7503(3) 0.7004(2) 0.7313(2) 0.0217(8) Uani 1 1 d . . . . .
H018 H 0.731318 0.691443 0.680034 0.026 Uiso 1 1 calc R . . . .
C019 C 0.5931(3) 0.8551(2) 0.3643(2) 0.0229(8) Uani 1 1 d . . . . .
C01A C -0.0421(3) 0.6967(2) 0.3630(2) 0.0226(8) Uani 1 1 d . . . . .
H01A H -0.072188 0.693858 0.312256 0.027 Uiso 1 1 calc R . . . .
C01B C 0.2912(3) 0.8735(3) 0.7651(2) 0.0303(9) Uani 1 1 d . . . . .
H01B H 0.297249 0.922366 0.746035 0.036 Uiso 1 1 calc R . . . .
C01C C 0.5295(3) 0.6586(2) 0.6379(2) 0.0252(8) Uani 1 1 d . . . . .
H01C H 0.541843 0.637513 0.594332 0.030 Uiso 1 1 calc R . . . .
C01D C 0.7765(3) 0.6391(2) 0.7740(2) 0.0286(9) Uani 1 1 d . . . . .
H01D H 0.777040 0.588379 0.752464 0.034 Uiso 1 1 calc R . . . .
C01E C 0.2395(3) 0.5954(2) 0.7271(2) 0.0218(8) Uani 1 1 d . . . . .
C01F C -0.0195(3) 0.5445(2) 0.1553(2) 0.0288(9) Uani 1 1 d . . . . .
H01F H -0.048951 0.496606 0.133284 0.035 Uiso 1 1 calc R . . . .
C01G C 0.1639(3) 0.4435(2) 0.4948(2) 0.0242(8) Uani 1 1 d . . . . .
H01G H 0.104864 0.471477 0.481634 0.029 Uiso 1 1 calc R . . . .
C01H C 0.3364(3) 0.5742(2) 0.4777(2) 0.0212(8) Uani 1 1 d . . . . .
H01H H 0.363473 0.572680 0.528674 0.025 Uiso 1 1 calc R . . . .
C01I C 0.7912(3) 0.8659(2) 0.8715(2) 0.0254(8) Uani 1 1 d . . . . .
C01J C 0.2627(3) 0.5872(2) 0.8041(2) 0.0259(8) Uani 1 1 d . . . . .
C01K C 0.5236(3) 0.7675(2) 0.7193(2) 0.0253(8) Uani 1 1 d . . . . .
H01K H 0.530906 0.821608 0.731372 0.030 Uiso 1 1 calc R . . . .
C01L C 0.0191(3) 0.7374(2) 0.6967(2) 0.0250(8) Uani 1 1 d . . . . .
H01L H 0.022085 0.683321 0.703161 0.030 Uiso 1 1 calc R . . . .
C01M C -0.0893(3) 0.7325(2) 0.4091(2) 0.0236(8) Uani 1 1 d . . . . .
H01M H -0.152453 0.753006 0.390068 0.028 Uiso 1 1 calc R . . . .
C01N C 0.3991(3) 0.7576(2) 0.4292(2) 0.0252(8) Uani 1 1 d . . . . .
H01N H 0.335019 0.735451 0.410379 0.030 Uiso 1 1 calc R . . . .
C01O C 0.2599(3) 0.5762(2) 0.3274(2) 0.0257(8) Uani 1 1 d . . . . .
H01O H 0.234472 0.575480 0.276118 0.031 Uiso 1 1 calc R . . . .
C01P C 0.2791(3) 0.6536(3) 0.8514(2) 0.0278(9) Uani 1 1 d . . . . .
C01Q C 0.2799(3) 0.7279(2) 0.8227(2) 0.0265(8) Uani 1 1 d . . . . .
C01R C 0.3925(3) 0.5532(2) 0.4320(2) 0.0254(8) Uani 1 1 d . . . . .
H01R H 0.458471 0.538270 0.451351 0.031 Uiso 1 1 calc R . . . .
C01S C 0.2621(4) 0.3367(2) 0.4714(2) 0.0293(9) Uani 1 1 d . . . . .
H01S H 0.270675 0.292547 0.442281 0.035 Uiso 1 1 calc R . . . .
C01T C 0.6900(3) 1.1060(2) 0.4755(2) 0.0256(8) Uani 1 1 d . . . . .
H01T H 0.641215 1.116676 0.432630 0.031 Uiso 1 1 calc R . . . .
C01U C 0.3086(4) 0.7953(3) 0.8689(2) 0.0332(10) Uani 1 1 d . . . . .
H01U H 0.324479 0.791217 0.919970 0.040 Uiso 1 1 calc R . . . .
C01V C 0.4445(3) 0.7567(2) 0.5042(2) 0.0232(8) Uani 1 1 d . . . . .
H01V H 0.411782 0.731531 0.534596 0.028 Uiso 1 1 calc R . . . .
C01W C 0.7544(3) 1.0551(2) 0.7363(2) 0.0246(8) Uani 1 1 d . . . . .
H01W H 0.748919 1.098364 0.706906 0.030 Uiso 1 1 calc R . . . .
C01X C 0.0083(4) 0.4844(2) 0.2758(2) 0.0318(10) Uani 1 1 d . . . . .
H01E H 0.072251 0.459979 0.291398 0.048 Uiso 1 1 calc GR . . . .
H01I H -0.040307 0.446485 0.246987 0.048 Uiso 1 1 calc GR . . . .
H01J H -0.012440 0.503198 0.318580 0.048 Uiso 1 1 calc GR . . . .
C01Y C 0.8867(3) 0.9337(2) 0.4507(2) 0.0250(8) Uani 1 1 d . . . . .
H01Y H 0.953904 0.948656 0.469681 0.030 Uiso 1 1 calc R . . . .
C01Z C 0.8496(3) 1.1321(2) 0.5573(2) 0.0248(8) Uani 1 1 d . . . . .
H01Z H 0.909496 1.161502 0.571132 0.030 Uiso 1 1 calc R . . . .
C020 C 0.3234(3) 0.4252(2) 0.5751(2) 0.0251(8) Uani 1 1 d . . . . .
H020 H 0.374220 0.441401 0.616892 0.030 Uiso 1 1 calc R . . . .
C021 C 0.7831(3) 0.7897(2) 0.8390(2) 0.0247(8) Uani 1 1 d . . . . .
C022 C 0.7887(3) 1.0073(2) 0.8566(2) 0.0279(9) Uani 1 1 d . . . . .
H022 H 0.805932 1.017327 0.907801 0.034 Uiso 1 1 calc R . . . .
C023 C 0.0167(3) 0.5515(2) 0.2304(2) 0.0256(8) Uani 1 1 d . . . . .
C024 C 0.5109(4) 0.9974(3) 0.3057(3) 0.0375(11) Uani 1 1 d . . . . .
H02A H 0.485509 0.984472 0.346793 0.056 Uiso 1 1 calc GR . . . .
H02B H 0.470729 1.037492 0.278747 0.056 Uiso 1 1 calc GR . . . .
H02C H 0.579080 1.016480 0.323756 0.056 Uiso 1 1 calc GR . . . .
C025 C 0.8065(4) 0.7246(3) 0.8821(2) 0.0329(10) Uani 1 1 d . . . . .
H025 H 0.824906 0.732064 0.933537 0.040 Uiso 1 1 calc R . . . .
C026 C 0.4452(3) 0.7896(2) 0.3833(2) 0.0258(8) Uani 1 1 d . . . . .
H026 H 0.413724 0.788750 0.332771 0.031 Uiso 1 1 calc R . . . .
C027 C 0.3533(3) 0.5534(3) 0.3562(2) 0.0292(9) Uani 1 1 d . . . . .
H027 H 0.392571 0.537503 0.324891 0.035 Uiso 1 1 calc R . . . .
C028 C -0.0232(3) 0.8639(3) 0.7338(3) 0.0327(10) Uani 1 1 d . . . . .
H028 H -0.047864 0.896958 0.765853 0.039 Uiso 1 1 calc R . . . .
C029 C 0.2391(3) 0.4550(2) 0.7077(3) 0.0287(9) Uani 1 1 d . . . . .
H029 H 0.232617 0.409684 0.676399 0.034 Uiso 1 1 calc R . . . .
C02A C 0.0064(3) 0.8948(2) 0.6765(2) 0.0281(9) Uani 1 1 d . . . . .
H02F H 0.001983 0.948813 0.669717 0.034 Uiso 1 1 calc R . . . .
C02B C 0.0669(3) 0.6841(2) 0.2201(2) 0.0273(9) Uani 1 1 d . . . . .
C02C C 0.7751(3) 1.0674(2) 0.8123(2) 0.0286(9) Uani 1 1 d . . . . .
H02D H 0.779755 1.118863 0.833053 0.034 Uiso 1 1 calc R . . . .
C02D C 0.8440(3) 0.9311(2) 0.3749(2) 0.0280(9) Uani 1 1 d . . . . .
H02E H 0.881925 0.946357 0.343335 0.034 Uiso 1 1 calc R . . . .
C02E C 0.3352(3) 0.3598(2) 0.5334(2) 0.0290(9) Uani 1 1 d . . . . .
H02H H 0.393317 0.330744 0.547175 0.035 Uiso 1 1 calc R . . . .
C02F C 0.5456(3) 0.8571(3) 0.2846(2) 0.0283(9) Uani 1 1 d . . . . .
C02G C 0.7790(3) 1.1478(2) 0.4947(2) 0.0272(9) Uani 1 1 d . . . . .
H02G H 0.790987 1.186913 0.464808 0.033 Uiso 1 1 calc R . . . .
C02H C 0.1759(3) 0.3786(2) 0.4520(2) 0.0267(8) Uani 1 1 d . . . . .
H02J H 0.125623 0.362859 0.409782 0.032 Uiso 1 1 calc R . . . .
C02I C 0.4772(3) 0.6411(3) 0.7468(3) 0.0337(10) Uani 1 1 d . . . . .
H02I H 0.455185 0.608090 0.777789 0.040 Uiso 1 1 calc R . . . .
C02J C 0.3141(4) 0.8664(3) 0.8416(3) 0.0382(11) Uani 1 1 d . . . . .
H02L H 0.333159 0.910975 0.873633 0.046 Uiso 1 1 calc R . . . .
C02K C 0.4911(3) 0.7190(3) 0.7647(2) 0.0316(9) Uani 1 1 d . . . . .
H02K H 0.478543 0.740038 0.808181 0.038 Uiso 1 1 calc R . . . .
C02L C 0.2659(3) 0.5105(3) 0.8294(2) 0.0319(9) Uani 1 1 d . . . . .
H02M H 0.276144 0.503496 0.879804 0.038 Uiso 1 1 calc R . . . .
C02M C -0.0167(3) 0.7857(3) 0.7437(2) 0.0311(9) Uani 1 1 d . . . . .
H02P H -0.036618 0.764779 0.782718 0.037 Uiso 1 1 calc R . . . .
C02N C 0.4956(3) 0.6107(2) 0.6827(2) 0.0288(9) Uani 1 1 d . . . . .
H02N H 0.484910 0.556970 0.669598 0.035 Uiso 1 1 calc R . . . .
C02O C 0.8029(4) 0.6515(3) 0.8509(3) 0.0376(11) Uani 1 1 d . . . . .
H02O H 0.818184 0.608664 0.880750 0.045 Uiso 1 1 calc R . . . .
C02P C 0.5072(3) 0.9271(3) 0.2570(2) 0.0305(9) Uani 1 1 d . . . . .
C02Q C 0.8159(4) 0.8815(2) 0.9525(2) 0.0303(9) Uani 1 1 d . . . . .
C02R C 0.0294(4) 0.6745(3) 0.1450(2) 0.0321(10) Uani 1 1 d . . . . .
H02R H 0.033622 0.716659 0.115878 0.038 Uiso 1 1 calc R . . . .
C02S C 0.2948(4) 0.6449(3) 0.9308(2) 0.0353(10) Uani 1 1 d . . . . .
C02T C -0.0142(3) 0.6048(3) 0.1113(2) 0.0303(9) Uani 1 1 d . . . . .
C02U C 0.9149(4) 0.8909(3) 0.9928(3) 0.0370(11) Uani 1 1 d . . . . .
C02V C 0.1153(5) 0.7596(3) 0.2536(3) 0.0420(12) Uani 1 1 d . . . . .
H02Q H 0.079737 0.782011 0.287131 0.063 Uiso 1 1 calc GR . . . .
H02S H 0.114329 0.795436 0.215314 0.063 Uiso 1 1 calc GR . . . .
H02T H 0.183460 0.750837 0.280171 0.063 Uiso 1 1 calc GR . . . .
C02W C 0.2544(4) 0.4476(3) 0.7820(3) 0.0340(10) Uani 1 1 d . . . . .
H02W H 0.256835 0.397295 0.800047 0.041 Uiso 1 1 calc R . . . .
C02X C 0.7390(5) 0.8911(3) 0.9860(3) 0.0429(12) Uani 1 1 d . . . . .
C02Y C 0.4655(4) 0.9289(4) 0.1826(3) 0.0448(13) Uani 1 1 d . . . . .
H02Y H 0.441248 0.976350 0.162834 0.054 Uiso 1 1 calc R . . . .
C02Z C 0.5386(4) 0.7898(3) 0.2392(3) 0.0435(12) Uani 1 1 d . . . . .
C030 C 0.9971(4) 0.8811(3) 0.9570(3) 0.0449(12) Uani 1 1 d . . . . .
H03A H 0.986168 0.833033 0.926262 0.067 Uiso 1 1 calc GR . . . .
H03B H 1.059578 0.878840 0.994286 0.067 Uiso 1 1 calc GR . . . .
H03C H 0.999166 0.925129 0.927095 0.067 Uiso 1 1 calc GR . . . .
C031 C 0.3852(4) 0.6199(3) 0.9742(3) 0.0453(12) Uani 1 1 d . . . . .
C032 C 0.1187(4) 0.6862(4) 0.9158(3) 0.0488(13) Uani 1 1 d . . . . .
H03R H 0.128317 0.737201 0.898269 0.073 Uiso 1 1 calc GR . . . .
H03S H 0.071480 0.689912 0.945245 0.073 Uiso 1 1 calc GR . . . .
H03T H 0.093417 0.649267 0.874216 0.073 Uiso 1 1 calc GR . . . .
C033 C -0.0552(5) 0.5964(3) 0.0301(3) 0.0441(12) Uani 1 1 d . . . . .
H03U H -0.007383 0.570749 0.008281 0.066 Uiso 1 1 calc GR . . . .
H03V H -0.068536 0.647812 0.010837 0.066 Uiso 1 1 calc GR . . . .
H03W H -0.116326 0.565349 0.018223 0.066 Uiso 1 1 calc GR . . . .
C034 C 0.3948(5) 0.6071(4) 1.0469(3) 0.0567(16) Uani 1 1 d . . . . .
H034 H 0.455599 0.590104 1.076054 0.068 Uiso 1 1 calc R . . . .
C035 C 0.9347(5) 0.9113(3) 1.0664(3) 0.0552(17) Uani 1 1 d . . . . .
H035 H 1.001201 0.915488 1.094448 0.066 Uiso 1 1 calc R . . . .
C036 C 0.4707(4) 0.6050(4) 0.9428(3) 0.0489(13) Uani 1 1 d . . . . .
H03X H 0.452878 0.563552 0.904421 0.073 Uiso 1 1 calc GR . . . .
H03Y H 0.527093 0.589314 0.981118 0.073 Uiso 1 1 calc GR . . . .
H H 0.487990 0.652300 0.922458 0.073 Uiso 1 1 calc GR . . . .
C037 C 0.6342(5) 0.8780(4) 0.9442(3) 0.0512(14) Uani 1 1 d . . . . .
H03D H 0.620006 0.909010 0.901373 0.077 Uiso 1 1 calc GR . . . .
H03E H 0.591204 0.893352 0.975044 0.077 Uiso 1 1 calc GR . . . .
H03F H 0.622548 0.823010 0.928840 0.077 Uiso 1 1 calc GR . . . .
C038 C 0.5783(5) 0.7132(3) 0.2693(3) 0.0571(17) Uani 1 1 d . . . . .
H03G H 0.646852 0.720869 0.297631 0.086 Uiso 1 1 calc GR . . . .
H03H H 0.574834 0.674956 0.228981 0.086 Uiso 1 1 calc GR . . . .
H03I H 0.538942 0.694607 0.300490 0.086 Uiso 1 1 calc GR . . . .
C039 C 0.2161(4) 0.6587(3) 0.9616(3) 0.0444(12) Uani 1 1 d . . . . .
C03A C 0.4947(5) 0.7937(4) 0.1655(3) 0.0593(17) Uani 1 1 d . . . . .
H03J H 0.489659 0.748285 0.134538 0.071 Uiso 1 1 calc R . . . .
C03B C 0.7616(6) 0.9144(3) 1.0596(3) 0.0557(16) Uani 1 1 d . . . . .
H03K H 0.709916 0.922550 1.082368 0.067 Uiso 1 1 calc R . . . .
C03C C 0.8598(7) 0.9260(4) 1.1007(3) 0.065(2) Uani 1 1 d . . . . .
C03D C 0.4582(5) 0.8624(5) 0.1360(3) 0.0617(19) Uani 1 1 d . . . . .
C03E C 0.2298(5) 0.6459(4) 1.0349(3) 0.0596(17) Uani 1 1 d . . . . .
H03Z H 0.177309 0.656233 1.056300 0.071 Uiso 1 1 calc R . . . .
C03F C 0.3163(6) 0.6190(4) 1.0778(3) 0.0615(18) Uani 1 1 d . . . . .
C03G C -0.2068(5) 0.7293(4) 0.1170(4) 0.0623(17) Uani 1 1 d . . . . .
H0AA H -0.175233 0.767062 0.092519 0.075 Uiso 1 1 calc R . . . .
HA H -0.162452 0.685055 0.128805 0.075 Uiso 1 1 calc R . . . .
C03H C 0.8827(9) 0.9550(6) 1.1799(4) 0.105(4) Uani 1 1 d . . . . .
H03L H 0.953933 0.961556 1.199632 0.158 Uiso 1 1 calc GR . . . .
H03M H 0.857407 0.917425 1.207545 0.158 Uiso 1 1 calc GR . . . .
H03N H 0.851384 1.004897 1.183493 0.158 Uiso 1 1 calc GR . . . .
C03I C 0.4072(7) 0.8646(7) 0.0558(4) 0.098(3) Uani 1 1 d . . . . .
H03O H 0.339219 0.845366 0.046760 0.147 Uiso 1 1 calc GR . . . .
H03P H 0.441916 0.831872 0.027771 0.147 Uiso 1 1 calc GR . . . .
H03Q H 0.407343 0.918003 0.041001 0.147 Uiso 1 1 calc GR . . . .
C03J C 0.3281(8) 0.6052(6) 1.1574(4) 0.095(3) Uani 1 1 d . . . . .
H03 H 0.393619 0.585319 1.178426 0.143 Uiso 1 1 calc GR . . . .
HB H 0.278116 0.567354 1.161696 0.143 Uiso 1 1 calc GR . . . .
HC H 0.320127 0.654064 1.183307 0.143 Uiso 1 1 calc GR . . . .

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
Cl01 0.0991(13) 0.0470(8) 0.0511(8) 0.0068(6) 0.0159(8) 0.0045(8)
Cl02 0.1111(17) 0.0866(13) 0.0566(10) 0.0065(9) 0.0007(10) -0.0326(12)
C003 0.0220(18) 0.0100(15) 0.0231(18) -0.0019(13) 0.0056(15) -0.0006(13)
C004 0.0190(17) 0.0126(15) 0.0227(18) -0.0013(13) 0.0078(14) -0.0013(13)
C005 0.0179(17) 0.0112(15) 0.0253(19) -0.0001(13) 0.0072(15) -0.0023(13)
C006 0.0176(17) 0.0184(17) 0.0219(18) 0.0002(14) 0.0032(14) -0.0035(13)
C007 0.0229(19) 0.0166(17) 0.028(2) 0.0029(14) 0.0110(16) 0.0006(14)
C008 0.0167(18) 0.0238(19) 0.029(2) -0.0019(15) 0.0049(15) -0.0019(14)
C009 0.0165(17) 0.0144(16) 0.0237(19) 0.0000(13) 0.0044(14) -0.0019(13)
C00A 0.029(2) 0.0131(16) 0.0227(19) -0.0021(14) 0.0092(16) -0.0022(14)
C00B 0.0166(17) 0.0200(18) 0.0243(19) -0.0029(14) 0.0089(15) -0.0026(13)
C00C 0.0196(18) 0.0155(17) 0.028(2) 0.0015(14) 0.0049(15) -0.0018(13)
C00D 0.0196(18) 0.0141(17) 0.026(2) -0.0008(14) 0.0073(15) -0.0036(13)
C00E 0.0197(18) 0.0138(16) 0.0274(19) -0.0013(14) 0.0085(15) -0.0019(13)
C00F 0.0183(17) 0.0117(16) 0.029(2) 0.0004(14) 0.0090(15) -0.0010(13)
C00G 0.0197(18) 0.0125(16) 0.0238(19) -0.0004(13) 0.0041(15) 0.0003(13)
C00H 0.0193(18) 0.0152(16) 0.0239(19) -0.0008(13) 0.0082(15) -0.0041(13)
C00I 0.0219(19) 0.0143(16) 0.0246(19) 0.0002(14) 0.0058(15) 0.0024(13)
C00J 0.0220(19) 0.0125(16) 0.029(2) -0.0031(14) 0.0076(15) -0.0015(13)
C00K 0.0209(18) 0.0151(17) 0.0243(19) 0.0005(14) 0.0061(15) -0.0034(13)
C00L 0.0187(18) 0.0108(15) 0.0257(19) -0.0015(13) 0.0081(15) -0.0036(13)
C00M 0.0210(19) 0.0249(19) 0.0235(19) -0.0025(15) 0.0090(15) -0.0016(15)
C00N 0.0208(18) 0.0196(17) 0.0206(18) -0.0037(14) 0.0069(15) -0.0019(14)
C00O 0.0161(17) 0.0221(18) 0.0247(19) 0.0025(14) 0.0052(15) -0.0021(14)
C00P 0.0202(18) 0.0152(16) 0.0222(18) -0.0005(13) 0.0077(15) -0.0037(13)
C00Q 0.0216(18) 0.0146(16) 0.0223(18) -0.0004(13) 0.0076(15) -0.0001(13)
C00R 0.0208(19) 0.0232(19) 0.027(2) 0.0002(15) 0.0083(16) -0.0056(14)
C00S 0.0258(19) 0.0142(16) 0.0234(19) -0.0017(14) 0.0073(15) 0.0018(14)
C00T 0.0250(19) 0.0175(17) 0.0216(18) -0.0031(14) 0.0051(15) -0.0028(14)
C00U 0.0199(18) 0.0201(18) 0.0243(19) 0.0003(15) 0.0055(15) -0.0058(14)
C00V 0.0231(19) 0.0114(16) 0.028(2) -0.0013(14) 0.0057(16) -0.0015(13)
C00W 0.0198(18) 0.0111(15) 0.0239(19) -0.0023(13) 0.0052(15) -0.0020(13)
C00X 0.0221(18) 0.0124(16) 0.0233(19) -0.0019(13) 0.0066(15) -0.0062(13)
C00Y 0.0200(18) 0.0171(17) 0.027(2) 0.0026(15) 0.0044(15) -0.0029(14)
C00Z 0.033(2) 0.0215(18) 0.0212(19) 0.0016(14) 0.0092(16) 0.0017(16)
C010 0.0199(18) 0.0130(16) 0.0247(19) 0.0000(13) 0.0064(15) -0.0026(13)
C011 0.0179(17) 0.0127(16) 0.0252(19) -0.0018(13) 0.0086(15) -0.0031(13)
C012 0.0164(17) 0.0239(18) 0.0214(18) -0.0048(14) 0.0054(14) -0.0054(14)
C013 0.0208(19) 0.027(2) 0.0240(19) -0.0023(15) 0.0071(15) -0.0028(15)
C014 0.0185(18) 0.0189(18) 0.0226(19) -0.0027(14) 0.0090(15) -0.0036(13)
C015 0.0213(18) 0.0115(15) 0.0214(18) -0.0010(13) 0.0050(14) -0.0009(13)
C016 0.0248(19) 0.0139(16) 0.0228(19) -0.0030(13) 0.0059(15) -0.0028(14)
C017 0.0178(17) 0.0223(18) 0.0219(19) -0.0012(14) 0.0084(15) -0.0024(14)
C018 0.0239(19) 0.0196(18) 0.0210(18) -0.0019(14) 0.0054(15) -0.0018(14)
C019 0.027(2) 0.0161(17) 0.0232(19) -0.0023(14) 0.0034(16) 0.0028(14)
C01A 0.025(2) 0.0179(17) 0.0217(19) 0.0006(14) 0.0009(15) -0.0014(14)
C01B 0.032(2) 0.026(2) 0.034(2) -0.0053(17) 0.0124(18) -0.0051(17)
C01C 0.0221(19) 0.0224(19) 0.029(2) 0.0022(15) 0.0040(16) -0.0037(15)
C01D 0.036(2) 0.0198(19) 0.028(2) -0.0013(15) 0.0049(18) 0.0002(16)
C01E 0.0189(18) 0.0244(19) 0.0229(19) 0.0032(15) 0.0067(15) -0.0015(14)
C01F 0.031(2) 0.025(2) 0.027(2) -0.0041(16) 0.0033(17) -0.0035(16)
C01G 0.0230(19) 0.0187(18) 0.032(2) 0.0051(15) 0.0088(16) -0.0021(14)
C01H 0.0219(19) 0.0157(17) 0.0247(19) 0.0006(14) 0.0042(15) -0.0010(14)
C01I 0.028(2) 0.028(2) 0.0195(19) -0.0025(15) 0.0047(16) -0.0070(16)
C01J 0.024(2) 0.029(2) 0.024(2) 0.0023(16) 0.0061(16) -0.0037(16)
C01K 0.0177(18) 0.027(2) 0.031(2) -0.0004(16) 0.0073(16) -0.0024(15)
C01L 0.0190(19) 0.028(2) 0.027(2) -0.0027(16) 0.0060(16) -0.0050(15)
C01M 0.0197(19) 0.0203(18) 0.030(2) 0.0023(15) 0.0045(16) -0.0006(14)
C01N 0.0223(19) 0.0154(17) 0.034(2) -0.0029(15) 0.0019(16) -0.0035(14)
C01O 0.030(2) 0.0250(19) 0.023(2) -0.0014(15) 0.0092(17) -0.0010(16)
C01P 0.027(2) 0.037(2) 0.0192(19) 0.0008(16) 0.0066(16) -0.0052(17)
C01Q 0.025(2) 0.030(2) 0.025(2) -0.0025(16) 0.0080(16) -0.0054(16)
C01R 0.0214(19) 0.0227(19) 0.035(2) 0.0031(16) 0.0117(17) 0.0026(15)
C01S 0.043(3) 0.0155(18) 0.034(2) -0.0019(16) 0.0200(19) -0.0011(16)
C01T 0.032(2) 0.0195(18) 0.025(2) 0.0002(15) 0.0069(17) 0.0015(15)
C01U 0.035(2) 0.042(3) 0.023(2) -0.0061(18) 0.0087(18) -0.0068(19)
C01V 0.0224(19) 0.0112(16) 0.035(2) 0.0002(14) 0.0067(16) -0.0032(14)
C01W 0.030(2) 0.0172(18) 0.029(2) -0.0003(15) 0.0122(17) -0.0053(15)
C01X 0.036(2) 0.022(2) 0.033(2) 0.0018(17) 0.0019(19) -0.0103(17)
C01Y 0.026(2) 0.0185(18) 0.031(2) -0.0026(15) 0.0101(17) -0.0027(15)
C01Z 0.026(2) 0.0189(18) 0.031(2) -0.0013(15) 0.0113(17) -0.0070(15)
C020 0.025(2) 0.0175(18) 0.033(2) 0.0018(15) 0.0076(17) 0.0004(15)
C021 0.026(2) 0.026(2) 0.023(2) 0.0000(15) 0.0077(16) -0.0049(15)
C022 0.033(2) 0.029(2) 0.022(2) -0.0060(16) 0.0082(17) -0.0058(17)
C023 0.026(2) 0.0214(19) 0.028(2) 0.0008(15) 0.0057(16) -0.0015(15)
C024 0.028(2) 0.027(2) 0.052(3) 0.005(2) 0.001(2) 0.0022(17)
C025 0.047(3) 0.031(2) 0.0184(19) 0.0005(16) 0.0058(18) -0.0003(19)
C026 0.027(2) 0.0182(18) 0.025(2) -0.0009(15) -0.0041(16) -0.0006(15)
C027 0.028(2) 0.030(2) 0.034(2) 0.0038(17) 0.0155(18) 0.0048(17)
C028 0.024(2) 0.038(2) 0.036(2) -0.0143(19) 0.0120(18) 0.0007(17)
C029 0.031(2) 0.0197(19) 0.037(2) 0.0062(16) 0.0111(18) -0.0002(16)
C02A 0.022(2) 0.026(2) 0.034(2) -0.0087(16) 0.0044(17) -0.0002(15)
C02B 0.034(2) 0.0215(19) 0.027(2) -0.0006(15) 0.0083(17) -0.0028(16)
C02C 0.038(2) 0.0190(19) 0.031(2) -0.0077(16) 0.0138(18) -0.0085(16)
C02D 0.035(2) 0.0231(19) 0.029(2) 0.0005(16) 0.0129(18) -0.0039(16)
C02E 0.032(2) 0.0214(19) 0.036(2) 0.0045(16) 0.0138(18) 0.0057(16)
C02F 0.029(2) 0.034(2) 0.022(2) -0.0010(16) 0.0051(17) 0.0054(17)
C02G 0.041(2) 0.0161(18) 0.029(2) 0.0005(15) 0.0162(18) -0.0024(16)
C02H 0.030(2) 0.0237(19) 0.026(2) 0.0011(15) 0.0060(17) -0.0061(16)
C02I 0.022(2) 0.041(2) 0.040(2) 0.013(2) 0.0082(18) -0.0105(17)
C02J 0.043(3) 0.037(2) 0.031(2) -0.0160(19) 0.007(2) -0.011(2)
C02K 0.021(2) 0.045(3) 0.032(2) 0.0006(19) 0.0124(17) -0.0054(17)
C02L 0.035(2) 0.040(2) 0.024(2) 0.0104(18) 0.0104(18) 0.0008(19)
C02M 0.023(2) 0.045(3) 0.027(2) -0.0057(18) 0.0123(17) -0.0046(18)
C02N 0.022(2) 0.0227(19) 0.039(2) 0.0076(17) 0.0029(17) -0.0052(15)
C02O 0.056(3) 0.025(2) 0.027(2) 0.0064(17) 0.002(2) 0.001(2)
C02P 0.021(2) 0.040(2) 0.031(2) 0.0118(18) 0.0069(17) -0.0012(17)
C02Q 0.048(3) 0.0228(19) 0.021(2) 0.0000(15) 0.0108(18) -0.0070(18)
C02R 0.046(3) 0.026(2) 0.024(2) 0.0029(16) 0.0081(19) 0.0028(18)
C02S 0.041(3) 0.041(3) 0.024(2) -0.0008(18) 0.0095(19) -0.011(2)
C02T 0.035(2) 0.032(2) 0.023(2) 0.0010(16) 0.0046(17) 0.0037(18)
C02U 0.050(3) 0.029(2) 0.027(2) -0.0015(17) 0.003(2) -0.010(2)
C02V 0.067(4) 0.023(2) 0.031(2) 0.0043(18) 0.005(2) -0.015(2)
C02W 0.040(3) 0.025(2) 0.040(3) 0.0116(18) 0.013(2) 0.0006(18)
C02X 0.068(4) 0.035(2) 0.031(2) 0.0020(19) 0.023(2) -0.010(2)
C02Y 0.029(2) 0.070(4) 0.035(3) 0.023(2) 0.005(2) 0.005(2)
C02Z 0.042(3) 0.050(3) 0.032(2) -0.013(2) 0.001(2) 0.009(2)
C030 0.039(3) 0.047(3) 0.042(3) -0.003(2) 0.000(2) -0.005(2)
C031 0.050(3) 0.058(3) 0.027(2) 0.007(2) 0.007(2) -0.008(2)
C032 0.051(3) 0.059(3) 0.044(3) -0.004(2) 0.028(3) -0.007(3)
C033 0.058(3) 0.042(3) 0.028(2) -0.004(2) 0.004(2) 0.005(2)
C034 0.068(4) 0.066(4) 0.033(3) 0.009(3) 0.006(3) -0.006(3)
C035 0.077(4) 0.047(3) 0.030(3) 0.003(2) -0.005(3) -0.030(3)
C036 0.043(3) 0.059(3) 0.040(3) 0.011(2) 0.002(2) 0.003(2)
C037 0.060(4) 0.057(3) 0.045(3) 0.005(3) 0.028(3) -0.002(3)
C038 0.060(4) 0.042(3) 0.058(4) -0.023(3) 0.000(3) 0.018(3)
C039 0.051(3) 0.054(3) 0.032(3) -0.007(2) 0.019(2) -0.015(2)
C03A 0.054(4) 0.085(5) 0.031(3) -0.020(3) 0.002(2) 0.017(3)
C03B 0.095(5) 0.043(3) 0.037(3) 0.000(2) 0.033(3) -0.013(3)
C03C 0.124(6) 0.048(3) 0.023(3) -0.008(2) 0.020(3) -0.033(4)
C03D 0.045(3) 0.118(6) 0.019(2) -0.001(3) 0.003(2) 0.014(3)
C03E 0.066(4) 0.081(4) 0.037(3) -0.004(3) 0.024(3) -0.018(3)
C03F 0.089(5) 0.069(4) 0.028(3) -0.002(3) 0.020(3) -0.018(4)
C03G 0.065(4) 0.046(3) 0.083(5) 0.001(3) 0.031(4) 0.005(3)
C03H 0.183(11) 0.097(6) 0.032(3) -0.022(4) 0.029(5) -0.076(7)
C03I 0.075(5) 0.185(10) 0.027(3) 0.009(4) -0.002(3) 0.019(6)
C03J 0.132(8) 0.122(8) 0.035(4) 0.014(4) 0.028(4) -0.009(6)

_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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C03G 1.764(7) . ?
Cl02 C03G 1.741(8) . ?
C003 C00S 1.439(5) . ?
C003 C015 1.425(5) . ?
C003 C016 1.416(5) . ?
C004 C005 1.437(5) . ?
C004 C00E 1.391(5) . ?
C004 C00H 1.458(5) . ?
C005 C00W 1.416(5) . ?
C005 C010 1.434(5) . ?
C006 C00K 1.382(5) . ?
C006 C00Q 1.473(5) . ?
C006 C015 1.473(5) . ?
C007 C00C 1.492(5) . ?
C007 C01G 1.377(6) . ?
C007 C020 1.414(6) . ?
C008 C012 1.384(6) . ?
C008 C02A 1.393(6) . ?
C009 C00C 1.376(5) . ?
C009 C00P 1.464(5) . ?
C009 C00W 1.464(5) . ?
C00A C00J 1.387(6) . ?
C00A C00K 1.498(5) . ?
C00A C00T 1.398(6) . ?
C00B C014 1.409(5) . ?
C00B C018 1.426(5) . ?
C00B C021 1.432(5) . ?
C00C C00Y 1.453(6) . ?
C00D C00R 1.427(6) . ?
C00D C00U 1.448(5) . ?
C00D C014 1.410(5) . ?
C00E C01M 1.415(6) . ?
C00F C00O 1.487(5) . ?
C00F C00Q 1.375(5) . ?
C00F C00V 1.452(5) . ?
C00G C00I 1.427(5) . ?
C00G C00V 1.440(5) . ?
C00G C015 1.410(5) . ?
C00H C00P 1.380(5) . ?
C00H C012 1.499(5) . ?
C00I C019 1.409(6) . ?
C00I C026 1.433(6) . ?
C00J C01T 1.396(6) . ?
C00K C00U 1.460(5) . ?
C00L C00W 1.419(5) . ?
C00L C011 1.432(5) . ?
C00L C01H 1.433(5) . ?
C00M C013 1.423(6) . ?
C00M C017 1.425(5) . ?
C00M C01Q 1.432(6) . ?
C00N C00X 1.496(5) . ?
C00N C023 1.409(5) . ?
C00N C02B 1.394(6) . ?
C00O C01C 1.399(6) . ?
C00O C01K 1.388(6) . ?
C00P C017 1.469(5) . ?
C00Q C014 1.475(5) . ?
C00R C01I 1.407(6) . ?
C00R C022 1.428(6) . ?
C00S C00Z 1.430(6) . ?
C00S C019 1.405(6) . ?
C00T C01Z 1.395(6) . ?
C00U C01W 1.381(5) . ?
C00V C01V 1.392(5) . ?
C00X C010 1.402(5) . ?
C00X C011 1.416(5) . ?
C00Y C01E 1.447(5) . ?
C00Y C029 1.394(5) . ?
C00Z C02D 1.365(6) . ?
C010 C01A 1.436(5) . ?
C011 C01O 1.432(5) . ?
C012 C01L 1.406(6) . ?
C013 C01B 1.359(6) . ?
C016 C01Y 1.362(6) . ?
C017 C01E 1.393(5) . ?
C018 C01D 1.366(6) . ?
C019 C02F 1.496(5) . ?
C01A C01M 1.365(6) . ?
C01B C02J 1.424(7) . ?
C01C C02N 1.389(6) . ?
C01D C02O 1.423(6) . ?
C01E C01J 1.436(6) . ?
C01F C023 1.390(6) . ?
C01F C02T 1.386(6) . ?
C01G C02H 1.393(6) . ?
C01H C01R 1.364(6) . ?
C01I C021 1.419(6) . ?
C01I C02Q 1.504(5) . ?
C01J C01P 1.404(6) . ?
C01J C02L 1.433(6) . ?
C01K C02K 1.394(6) . ?
C01L C02M 1.389(6) . ?
C01N C01V 1.410(6) . ?
C01N C026 1.358(6) . ?
C01O C027 1.359(6) . ?
C01P C01Q 1.424(6) . ?
C01P C02S 1.490(6) . ?
C01Q C01U 1.414(6) . ?
C01R C027 1.409(6) . ?
C01S C02E 1.388(7) . ?
C01S C02H 1.395(6) . ?
C01T C02G 1.395(6) . ?
C01U C02J 1.369(7) . ?
C01W C02C 1.410(6) . ?
C01X C023 1.506(6) . ?
C01Y C02D 1.415(6) . ?
C01Z C02G 1.382(6) . ?
C020 C02E 1.387(6) . ?
C021 C025 1.420(6) . ?
C022 C02C 1.357(6) . ?
C024 C02P 1.483(7) . ?
C025 C02O 1.364(6) . ?
C028 C02A 1.399(7) . ?
C028 C02M 1.376(7) . ?
C029 C02W 1.392(6) . ?
C02B C02R 1.395(6) . ?
C02B C02V 1.499(6) . ?
C02F C02P 1.403(6) . ?
C02F C02Z 1.402(6) . ?
C02I C02K 1.373(7) . ?
C02I C02N 1.397(7) . ?
C02L C02W 1.359(7) . ?
C02P C02Y 1.391(7) . ?
C02Q C02U 1.410(7) . ?
C02Q C02X 1.405(7) . ?
C02R C02T 1.394(6) . ?
C02S C031 1.412(8) . ?
C02S C039 1.405(7) . ?
C02T C033 1.507(6) . ?
C02U C030 1.501(8) . ?
C02U C035 1.387(7) . ?
C02X C037 1.493(9) . ?
C02X C03B 1.395(7) . ?
C02Y C03D 1.405(9) . ?
C02Z C038 1.524(8) . ?
C02Z C03A 1.388(7) . ?
C031 C034 1.391(7) . ?
C031 C036 1.501(8) . ?
C032 C039 1.518(9) . ?
C034 C03F 1.398(10) . ?
C035 C03C 1.402(11) . ?
C039 C03E 1.394(8) . ?
C03A C03D 1.386(10) . ?
C03B C03C 1.409(11) . ?
C03C C03H 1.520(8) . ?
C03D C03I 1.516(8) . ?
C03E C03F 1.379(11) . ?
C03F C03J 1.518(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
C015 C003 C00S 118.7(3) . . ?
C016 C003 C00S 118.6(3) . . ?
C016 C003 C015 122.6(3) . . ?
C005 C004 C00H 118.9(3) . . ?
C00E C004 C005 118.9(3) . . ?
C00E C004 C00H 122.2(3) . . ?
C00W C005 C004 120.0(3) . . ?
C00W C005 C010 119.8(3) . . ?
C010 C005 C004 120.2(3) . . ?
C00K C006 C00Q 118.5(3) . . ?
C00K C006 C015 125.2(3) . . ?
C00Q C006 C015 115.5(3) . . ?
C01G C007 C00C 121.6(4) . . ?
C01G C007 C020 118.7(4) . . ?
C020 C007 C00C 119.6(4) . . ?
C012 C008 C02A 120.4(4) . . ?
C00C C009 C00P 118.2(3) . . ?
C00C C009 C00W 124.6(3) . . ?
C00W C009 C00P 116.2(3) . . ?
C00J C00A C00K 120.8(3) . . ?
C00J C00A C00T 118.9(4) . . ?
C00T C00A C00K 120.3(4) . . ?
C014 C00B C018 122.2(4) . . ?
C014 C00B C021 119.9(3) . . ?
C018 C00B C021 117.8(3) . . ?
C009 C00C C007 122.6(4) . . ?
C009 C00C C00Y 119.5(3) . . ?
C00Y C00C C007 117.7(3) . . ?
C00R C00D C00U 120.0(3) . . ?
C014 C00D C00R 120.3(3) . . ?
C014 C00D C00U 119.6(3) . . ?
C004 C00E C01M 120.8(3) . . ?
C00Q C00F C00O 121.5(4) . . ?
C00Q C00F C00V 119.8(3) . . ?
C00V C00F C00O 118.6(3) . . ?
C00I C00G C00V 120.3(3) . . ?
C015 C00G C00I 120.3(3) . . ?
C015 C00G C00V 119.4(3) . . ?
C004 C00H C012 118.9(3) . . ?
C00P C00H C004 119.6(3) . . ?
C00P C00H C012 121.3(3) . . ?
C00G C00I C026 118.5(4) . . ?
C019 C00I C00G 119.7(3) . . ?
C019 C00I C026 121.8(4) . . ?
C00A C00J C01T 120.7(4) . . ?
C006 C00K C00A 122.0(3) . . ?
C006 C00K C00U 119.4(3) . . ?
C00U C00K C00A 118.5(3) . . ?
C00W C00L C011 119.7(3) . . ?
C00W C00L C01H 122.1(3) . . ?
C011 C00L C01H 118.1(3) . . ?
C013 C00M C017 122.5(4) . . ?
C013 C00M C01Q 118.1(4) . . ?
C017 C00M C01Q 119.3(4) . . ?
C023 C00N C00X 118.8(3) . . ?
C02B C00N C00X 121.3(3) . . ?
C02B C00N C023 119.9(4) . . ?
C01C C00O C00F 120.6(4) . . ?
C01K C00O C00F 120.7(3) . . ?
C01K C00O C01C 118.7(4) . . ?
C009 C00P C017 116.0(3) . . ?
C00H C00P C009 118.6(3) . . ?
C00H C00P C017 124.5(3) . . ?
C006 C00Q C014 115.5(3) . . ?
C00F C00Q C006 118.6(3) . . ?
C00F C00Q C014 125.3(3) . . ?
C00D C00R C022 118.2(4) . . ?
C01I C00R C00D 120.0(3) . . ?
C01I C00R C022 121.8(4) . . ?
C00Z C00S C003 118.2(4) . . ?
C019 C00S C003 120.5(4) . . ?
C019 C00S C00Z 121.3(4) . . ?
C01Z C00T C00A 120.6(4) . . ?
C00D C00U C00K 118.9(3) . . ?
C01W C00U C00D 118.3(4) . . ?
C01W C00U C00K 122.8(3) . . ?
C00G C00V C00F 119.4(3) . . ?
C01V C00V C00F 122.7(4) . . ?
C01V C00V C00G 117.9(4) . . ?
C005 C00W C009 116.1(3) . . ?
C005 C00W C00L 118.7(3) . . ?
C00L C00W C009 125.1(3) . . ?
C010 C00X C00N 121.6(3) . . ?
C010 C00X C011 119.3(3) . . ?
C011 C00X C00N 119.1(3) . . ?
C01E C00Y C00C 119.1(3) . . ?
C029 C00Y C00C 122.8(4) . . ?
C029 C00Y C01E 118.1(4) . . ?
C02D C00Z C00S 120.9(4) . . ?
C005 C010 C01A 117.8(3) . . ?
C00X C010 C005 120.3(3) . . ?
C00X C010 C01A 121.9(4) . . ?
C00X C011 C00L 120.2(3) . . ?
C00X C011 C01O 121.1(4) . . ?
C01O C011 C00L 118.7(3) . . ?
C008 C012 C00H 122.0(4) . . ?
C008 C012 C01L 118.9(4) . . ?
C01L C012 C00H 119.1(3) . . ?
C01B C013 C00M 121.9(4) . . ?
C00B C014 C00D 118.7(3) . . ?
C00B C014 C00Q 124.9(3) . . ?
C00D C014 C00Q 116.3(3) . . ?
C003 C015 C006 124.4(3) . . ?
C00G C015 C003 119.1(3) . . ?
C00G C015 C006 116.5(3) . . ?
C01Y C016 C003 121.2(4) . . ?
C00M C017 C00P 124.6(3) . . ?
C01E C017 C00M 118.9(4) . . ?
C01E C017 C00P 116.5(3) . . ?
C01D C018 C00B 121.8(4) . . ?
C00I C019 C02F 120.2(4) . . ?
C00S C019 C00I 119.8(4) . . ?
C00S C019 C02F 120.0(4) . . ?
C01M C01A C010 120.9(4) . . ?
C013 C01B C02J 119.7(4) . . ?
C02N C01C C00O 120.2(4) . . ?
C018 C01D C02O 119.6(4) . . ?
C017 C01E C00Y 119.5(4) . . ?
C017 C01E C01J 120.7(4) . . ?
C01J C01E C00Y 119.8(3) . . ?
C02T C01F C023 122.6(4) . . ?
C007 C01G C02H 121.1(4) . . ?
C01R C01H C00L 121.1(4) . . ?
C00R C01I C021 119.2(4) . . ?
C00R C01I C02Q 118.6(4) . . ?
C021 C01I C02Q 122.2(4) . . ?
C01P C01J C01E 119.5(4) . . ?
C01P C01J C02L 122.5(4) . . ?
C02L C01J C01E 118.0(4) . . ?
C00O C01K C02K 120.9(4) . . ?
C02M C01L C012 120.6(4) . . ?
C01A C01M C00E 121.0(4) . . ?
C026 C01N C01V 121.3(4) . . ?
C027 C01O C011 120.9(4) . . ?
C01J C01P C01Q 119.4(4) . . ?
C01J C01P C02S 119.2(4) . . ?
C01Q C01P C02S 121.4(4) . . ?
C01P C01Q C00M 120.1(4) . . ?
C01U C01Q C00M 118.7(4) . . ?
C01U C01Q C01P 121.2(4) . . ?
C01H C01R C027 120.4(4) . . ?
C02E C01S C02H 119.9(4) . . ?
C02G C01T C00J 119.8(4) . . ?
C02J C01U C01Q 121.5(4) . . ?
C00V C01V C01N 121.4(4) . . ?
C00U C01W C02C 121.0(4) . . ?
C016 C01Y C02D 120.5(4) . . ?
C02G C01Z C00T 120.1(4) . . ?
C02E C020 C007 120.4(4) . . ?
C01I C021 C00B 120.0(4) . . ?
C01I C021 C025 120.9(4) . . ?
C025 C021 C00B 119.1(4) . . ?
C02C C022 C00R 120.5(4) . . ?
C00N C023 C01X 120.9(4) . . ?
C01F C023 C00N 118.7(4) . . ?
C01F C023 C01X 120.4(4) . . ?
C02O C025 C021 121.1(4) . . ?
C01N C026 C00I 120.3(4) . . ?
C01O C027 C01R 120.8(4) . . ?
C02M C028 C02A 120.0(4) . . ?
C02W C029 C00Y 121.3(4) . . ?
C008 C02A C028 120.0(4) . . ?
C00N C02B C02R 119.3(4) . . ?
C00N C02B C02V 120.8(4) . . ?
C02R C02B C02V 119.8(4) . . ?
C022 C02C C01W 121.5(4) . . ?
C00Z C02D C01Y 120.3(4) . . ?
C020 C02E C01S 120.0(4) . . ?
C02P C02F C019 118.6(4) . . ?
C02Z C02F C019 120.3(4) . . ?
C02Z C02F C02P 121.2(4) . . ?
C01Z C02G C01T 119.9(4) . . ?
C01G C02H C01S 119.8(4) . . ?
C02K C02I C02N 119.5(4) . . ?
C01U C02J C01B 119.9(4) . . ?
C02I C02K C01K 120.3(4) . . ?
C02W C02L C01J 120.6(4) . . ?
C028 C02M C01L 120.0(4) . . ?
C01C C02N C02I 120.4(4) . . ?
C025 C02O C01D 120.4(4) . . ?
C02F C02P C024 121.0(4) . . ?
C02Y C02P C024 120.9(4) . . ?
C02Y C02P C02F 118.1(5) . . ?
C02U C02Q C01I 119.8(4) . . ?
C02X C02Q C01I 119.0(4) . . ?
C02X C02Q C02U 121.1(4) . . ?
C02T C02R C02B 121.8(4) . . ?
C031 C02S C01P 121.3(4) . . ?
C039 C02S C01P 118.7(5) . . ?
C039 C02S C031 119.9(5) . . ?
C01F C02T C02R 117.6(4) . . ?
C01F C02T C033 121.8(4) . . ?
C02R C02T C033 120.6(4) . . ?
C02Q C02U C030 121.2(4) . . ?
C035 C02U C02Q 118.3(5) . . ?
C035 C02U C030 120.5(5) . . ?
C02L C02W C029 121.7(4) . . ?
C02Q C02X C037 121.3(4) . . ?
C03B C02X C02Q 118.9(6) . . ?
C03B C02X C037 119.7(5) . . ?
C02P C02Y C03D 121.7(5) . . ?
C02F C02Z C038 121.3(4) . . ?
C03A C02Z C02F 118.9(5) . . ?
C03A C02Z C038 119.8(5) . . ?
C02S C031 C036 121.1(4) . . ?
C034 C031 C02S 119.7(6) . . ?
C034 C031 C036 119.2(5) . . ?
C031 C034 C03F 120.9(6) . . ?
C02U C035 C03C 122.1(6) . . ?
C02S C039 C032 120.6(5) . . ?
C03E C039 C02S 118.2(6) . . ?
C03E C039 C032 121.2(5) . . ?
C03D C03A C02Z 121.6(6) . . ?
C02X C03B C03C 121.0(6) . . ?
C035 C03C C03B 118.4(5) . . ?
C035 C03C C03H 121.5(8) . . ?
C03B C03C C03H 120.1(8) . . ?
C02Y C03D C03I 120.7(7) . . ?
C03A C03D C02Y 118.5(5) . . ?
C03A C03D C03I 120.7(7) . . ?
C03F C03E C039 122.9(6) . . ?
C034 C03F C03J 120.3(7) . . ?
C03E C03F C034 118.4(5) . . ?
C03E C03F C03J 121.3(7) . . ?
Cl02 C03G Cl01 111.2(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.211 0.910 0.964 12.2 2.4 ?
2 0.326 0.442 0.072 21.9 2.8 ?
3 0.500 0.000 0.000 23.4 1.7 ?
4 0.458 0.461 0.750 9.5 1.4 ?
5 0.542 0.539 0.250 9.5 1.4 ?
6 0.674 0.558 0.928 21.9 2.8 ?
7 0.789 0.090 0.036 12.2 2.4 ?

_shelx_fab_file                  
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14 11 0 -0.0177 0.0002
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15 -9 1 0.0785 -0.0032
15 -9 2 0.3559 -0.0006
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15 -8 1 -0.3323 -0.0065
15 -8 2 -0.3439 -0.0038
15 -8 3 0.0605 -0.0008
15 -7 0 -0.4753 -0.0033
15 -7 1 0.1697 -0.0022
15 -7 2 0.3737 -0.0020
15 -7 3 0.0903 -0.0007
15 -7 4 -0.0277 0.0030
15 -6 0 -0.0088 -0.0105
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15 -6 2 -0.1721 -0.0046
15 -6 3 0.3078 -0.0008
15 -5 0 -0.1957 -0.0008
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15 -4 2 0.0208 -0.0002
15 -4 3 0.5262 0.0017
15 -3 0 0.0008 0.0041
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15 -2 0 -0.1681 -0.0028
15 -2 1 -0.6038 -0.0006
15 -2 3 0.5278 0.0019
15 -1 0 -0.0235 0.0044
15 -1 1 0.1512 0.0014
15 -1 3 -1.0234 -0.0009
15 0 0 -0.5501 0.0007
15 0 1 -0.8138 0.0018
15 0 2 0.0679 0.0027
15 0 3 0.4385 0.0006
15 1 0 0.1750 -0.0018
15 1 1 0.0455 -0.0039
15 1 2 -0.8868 -0.0047
15 1 3 -0.9306 -0.0036
15 1 6 0.3486 -0.0026
15 2 0 -0.6699 0.0054
15 2 1 -0.5898 0.0055
15 2 2 0.3537 0.0044
15 2 3 0.4518 0.0029
15 2 4 -0.1476 0.0027
15 3 0 0.5392 -0.0052
15 3 1 0.1576 -0.0051
15 3 2 -0.6542 -0.0036
15 3 3 -0.3917 -0.0028
15 3 4 0.4418 -0.0034
15 4 0 -0.4920 0.0089
15 4 1 -0.1056 0.0080
15 4 2 0.6426 0.0064
15 4 3 0.3962 0.0061
15 4 4 -0.2445 0.0057
15 4 5 -0.2472 0.0029
15 5 0 0.4785 -0.0024
15 5 1 -0.0561 -0.0017
15 5 2 -0.6310 -0.0014
15 5 3 -0.2237 -0.0028
15 5 4 0.3932 -0.0025
15 6 0 -0.4850 0.0050
15 6 1 0.0476 0.0026
15 6 2 0.5124 0.0029
15 6 3 0.1068 0.0046
15 7 0 0.0525 -0.0004
15 7 1 -0.4557 0.0004
15 8 0 -0.5574 -0.0024
15 8 1 -0.0288 -0.0050
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16 -4 0 -0.0064 -0.0012
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16 -3 0 0.0220 -0.0007
16 -3 1 -0.1070 0.0019
16 -2 1 0.4266 -0.0014
16 -1 0 -0.0234 0.0035
16 -1 1 -0.0681 0.0065
16 0 0 0.4822 0.0008
16 0 1 0.4276 -0.0011
16 1 0 -0.2981 0.0049
16 1 1 -0.1778 0.0064
16 2 0 0.5242 -0.0006
16 2 1 0.3357 -0.0021
16 2 2 -0.2562 -0.0016
16 3 0 -0.2281 0.0027
16 3 1 0.0845 0.0037
16 3 2 0.5710 0.0025
16 4 0 0.7163 0.0026
16 4 1 0.4288 0.0023
16 5 0 0.1897 0.0011
16 5 1 0.5722 0.0013
16 6 0 0.8343 0.0085
0 0 0 0.0 0.0
;

_iucr_refine_instructions_details 
;
TITL szt20221228_0m_a.res in P-1
    szt20221228_0m.res
    created by SHELXL-2017/1 at 02:11:50 on 14-Jan-2023
REM Old TITL szt20221228_0m in P-1
REM SHELXT solution in P-1
REM R1 0.297, Rweak 0.034, Alpha 0.095, Orientation as input
REM Formula found by SHELXT: C125 Cl2
CELL 1.54178 14.1114 17.2949 19.1195 92.959 105.254 90.553
ZERR 4 0.0008 0.001 0.0011 0.002 0.002 0.002
LATT 1
SFAC C H Cl
UNIT 250 188 4

L.S. 10
PLAN  20
TEMP -169.15
list 4
fmap 2
ACTA
ABIN
OMIT -4 0 1
OMIT -1 -5 1
OMIT -7 12 5
OMIT -9 10 5
OMIT 0 -1 9
OMIT -4 -2 2
OMIT 4 1 3
OMIT -8 5 16
OMIT -2 -4 3
OMIT -2 0 1
OMIT -8 1 4
OMIT -10 6 8
OMIT -9 11 5
OMIT -7 16 5
OMIT 2 -5 1
OMIT -1 3 0
OMIT -11 2 5
OMIT -3 3 0
OMIT -1 2 1
OMIT -5 11 4
OMIT -7 -1 2
OMIT -3 -1 4
OMIT -5 3 2
OMIT -8 -11 5
OMIT -3 2 1
OMIT 1 -2 8
OMIT -8 13 5
OMIT -9 5 6
OMIT -12 0 5
OMIT -12 1 7
OMIT -2 -14 1
OMIT 5 2 2
OMIT 1 15 3
OMIT -6 18 4
OMIT -11 2 6
OMIT -1 -15 1
OMIT -3 -1 3
OMIT -6 -3 4
OMIT -8 14 4
OMIT -7 10 5
OMIT -5 2 4
OMIT 3 1 0
OMIT -1 1 0
OMIT -1 -3 4
OMIT -1 -6 1
OMIT 2 0 4
OMIT -4 13 4
OMIT -3 1 3
OMIT -4 3 3
OMIT -9 -12 3
OMIT -11 -8 5
OMIT -7 3 1
OMIT -5 4 4
OMIT 5 1 2
OMIT 5 17 0
OMIT -6 0 3
OMIT -1 7 4
OMIT -11 3 6
OMIT 2 -2 2
OMIT -8 6 3
OMIT -3 5 1
OMIT 4 2 0
OMIT 0 2 0
OMIT 0 -3 1
OMIT -7 -16 2
OMIT -1 7 2
OMIT 2 3 2
OMIT 0 -6 4
OMIT -1 1 1
OMIT 8 2 1
OMIT -2 7 3
OMIT -10 9 6
OMIT -3 3 1
OMIT -10 -3 5
OMIT -10 -7 6
OMIT -2 4 0
OMIT -8 2 1
OMIT -11 2 7
OMIT 2 2 1
OMIT -1 5 2
OMIT -8 9 7
OMIT -7 15 5
OMIT -2 -3 2
OMIT -11 -2 4
OMIT -4 -1 2
OMIT 1 3 3
OMIT -2 -5 2
OMIT -9 7 9
OMIT -2 4 1
OMIT 4 -1 7
OMIT -8 15 3
OMIT -1 3 9
OMIT 7 2 5
OMIT 1 2 1
OMIT -8 -15 4
OMIT -6 14 3
OMIT -4 12 4
OMIT -8 0 1
OMIT 4 0 1
OMIT -1 -3 3
OMIT -6 -2 3
OMIT -2 -8 1
OMIT -11 -13 6
OMIT -8 12 6
OMIT -10 -3 4
OMIT -7 -3 2
OMIT -3 13 11
OMIT -2 2 3
OMIT 1 3 0
OMIT 1 -3 3
OMIT 0 13 2
OMIT 3 -2 7
OMIT 6 -5 1
OMIT 2 -2 1
OMIT -2 5 0
OMIT -3 14 3
OMIT -4 -10 2
OMIT -7 -19 3
OMIT -6 -1 2
OMIT -2 5 1
OMIT -12 1 8
OMIT -9 8 13
OMIT -11 -4 6
OMIT -9 10 4
OMIT -4 4 12
OMIT -1 5 1
OMIT -12 4 7
OMIT -6 -18 2
OMIT 0 -5 1
OMIT 0 1 1
OMIT -1 -4 2
OMIT -8 6 14
OMIT -7 -14 4
OMIT -7 -1 6
OMIT 4 3 3
OMIT -2 4 7
OMIT -4 11 5
OMIT -6 1 12
OMIT -8 -13 2
OMIT -8 -6 2
OMIT -5 -2 2
OMIT -7 7 4
OMIT -2 5 6
OMIT 2 0 8
OMIT -8 6 13
OMIT -2 -4 2
OMIT -7 10 7
OMIT -6 1 5
OMIT 1 -4 2
OMIT -4 -3 1
OMIT -2 -2 3
OMIT -5 -4 3
OMIT -3 -3 2
OMIT -7 -1 3
OMIT 6 -3 1
OMIT -2 2 10
OMIT -1 10 2
OMIT 3 1 1
OMIT -7 5 4
OMIT -2 3 5
OMIT 4 1 0
OMIT 2 -6 1
OMIT 1 7 1
OMIT -7 1 2
OMIT -9 -14 4
OMIT -4 4 2
OMIT -6 -4 4
OMIT -6 0 1
OMIT -4 -4 1
OMIT 0 -4 2
OMIT 0 6 1
OMIT 1 -2 3
OMIT 4 0 2
OMIT -11 -2 2
OMIT -8 0 3
OMIT -11 -4 5
OMIT -4 3 15
OMIT -11 3 2
OMIT -4 8 2
OMIT -2 -4 6
OMIT 2 2 0
OMIT 3 -1 1
OMIT -4 13 12
OMIT -15 7 9
OMIT -6 6 16
OMIT -4 -13 12
OMIT -1 5 0
OMIT 4 1 2
OMIT -2 11 10
OMIT -4 -1 1
OMIT -4 1 1
OMIT -9 -1 2
OMIT 0 7 4
OMIT -1 1 8
OMIT -1 3 3
OMIT -7 4 14
OMIT 0 3 1
OMIT 1 1 0
OMIT -9 2 14
OMIT -1 8 1
REM <olex2.extras>
REM <HklSrc "%.\\szt20221228_0m.hkl">
REM </olex2.extras>

WGHT    0.121600   16.679701
FVAR       0.26518
CL01  3   -0.223763    0.773401    0.197958    11.00000    0.09912    0.04700 =
         0.05114    0.00676    0.01595    0.00450
CL02  3   -0.318193    0.696669    0.058635    11.00000    0.11110    0.08664 =
         0.05655    0.00648    0.00074   -0.03258
C003  1    0.732393    0.890606    0.470262    11.00000    0.02197    0.00998 =
         0.02307   -0.00188    0.00556   -0.00064
C004  1    0.044467    0.706242    0.514698    11.00000    0.01903    0.01257 =
         0.02266   -0.00131    0.00780   -0.00135
C005  1    0.092480    0.664491    0.467311    11.00000    0.01792    0.01124 =
         0.02532   -0.00013    0.00722   -0.00230
C006  1    0.697080    0.892714    0.595169    11.00000    0.01762    0.01842 =
         0.02187    0.00020    0.00319   -0.00355
C007  1    0.236210    0.467764    0.555934    11.00000    0.02289    0.01657 =
         0.02784    0.00287    0.01102    0.00055
C008  1    0.042477    0.846406    0.629512    11.00000    0.01674    0.02379 =
         0.02873   -0.00191    0.00491   -0.00190
AFIX  43
H008  2    0.061398    0.867417    0.590128    11.00000   -1.20000
AFIX   0
C009  1    0.198913    0.608229    0.573839    11.00000    0.01649    0.01445 =
         0.02366   -0.00003    0.00439   -0.00192

C00A  1    0.744285    1.030877    0.581497    11.00000    0.02922    0.01310 =
         0.02266   -0.00211    0.00919   -0.00224
C00B  1    0.750543    0.777515    0.761619    11.00000    0.01656    0.02004 =
         0.02435   -0.00294    0.00894   -0.00262
C00C  1    0.224432    0.537436    0.601989    11.00000    0.01958    0.01545 =
         0.02784    0.00151    0.00491   -0.00179
C00D  1    0.747767    0.916506    0.749876    11.00000    0.01959    0.01412 =
         0.02642   -0.00080    0.00732   -0.00355
C00E  1   -0.045553    0.739382    0.484828    11.00000    0.01969    0.01375 =
         0.02743   -0.00133    0.00855   -0.00189
AFIX  43
H00E  2   -0.078059    0.766989    0.515629    11.00000   -1.20000
AFIX   0

C00F  1    0.586939    0.788768    0.611242    11.00000    0.01828    0.01167 =
         0.02871    0.00038    0.00902   -0.00097
C00G  1    0.583888    0.829365    0.487220    11.00000    0.01968    0.01248 =
         0.02380   -0.00042    0.00410    0.00031
C00H  1    0.093176    0.714460    0.592141    11.00000    0.01933    0.01524 =
         0.02394   -0.00085    0.00819   -0.00406
C00I  1    0.541083    0.824745    0.410661    11.00000    0.02189    0.01428 =
         0.02461    0.00020    0.00584    0.00237
C00J  1    0.672894    1.048343    0.519550    11.00000    0.02200    0.01249 =
         0.02861   -0.00306    0.00764   -0.00153
AFIX  43
H00J  2    0.611660    1.020786    0.506937    11.00000   -1.20000
AFIX   0
C00K  1    0.728668    0.965574    0.626087    11.00000    0.02086    0.01511 =
         0.02426    0.00048    0.00607   -0.00337

C00L  1    0.237422    0.598537    0.450226    11.00000    0.01866    0.01082 =
         0.02569   -0.00146    0.00807   -0.00358
C00M  1    0.252376    0.735366    0.745784    11.00000    0.02104    0.02494 =
         0.02352   -0.00253    0.00903   -0.00161
C00N  1    0.061093    0.622403    0.263057    11.00000    0.02084    0.01963 =
         0.02062   -0.00369    0.00692   -0.00186
C00O  1    0.545513    0.737790    0.656681    11.00000    0.01606    0.02207 =
         0.02473    0.00252    0.00520   -0.00215
C00P  1    0.172379    0.669111    0.620871    11.00000    0.02024    0.01517 =
         0.02220   -0.00053    0.00774   -0.00367
C00Q  1    0.668587    0.835418    0.640743    11.00000    0.02157    0.01462 =
         0.02227   -0.00043    0.00763   -0.00006
C00R  1    0.777129    0.929274    0.826954    11.00000    0.02084    0.02319 =
         0.02722    0.00017    0.00832   -0.00555
C00S  1    0.689896    0.883689    0.392971    11.00000    0.02583    0.01421 =
         0.02338   -0.00175    0.00727    0.00179
C00T  1    0.833096    1.073243    0.600194    11.00000    0.02503    0.01753 =
         0.02164   -0.00313    0.00505   -0.00284
AFIX  43
H00T  2    0.882617    1.061837    0.642470    11.00000   -1.20000
AFIX   0
C00U  1    0.741988    0.981184    0.703888    11.00000    0.01987    0.02011 =
         0.02429    0.00029    0.00553   -0.00577
C00V  1    0.536279    0.791824    0.534785    11.00000    0.02307    0.01144 =
         0.02779   -0.00129    0.00571   -0.00148

C00W  1    0.179058    0.623621    0.496802    11.00000    0.01975    0.01108 =
         0.02387   -0.00226    0.00519   -0.00197
C00X  1    0.103827    0.628977    0.343561    11.00000    0.02213    0.01245 =
         0.02333   -0.00186    0.00656   -0.00622
C00Y  1    0.233260    0.527475    0.678435    11.00000    0.02005    0.01710 =
         0.02716    0.00255    0.00440   -0.00293
C00Z  1    0.748626    0.906747    0.346718    11.00000    0.03328    0.02146 =
         0.02116    0.00160    0.00917    0.00166
AFIX  43
H00Z  2    0.720872    0.905103    0.295672    11.00000   -1.20000
AFIX   0

C010  1    0.052435    0.663366    0.390135    11.00000    0.01988    0.01297 =
         0.02471    0.00003    0.00644   -0.00261
C011  1    0.199310    0.601337    0.373209    11.00000    0.01793    0.01272 =
         0.02517   -0.00184    0.00861   -0.00311
C012  1    0.050913    0.767864    0.639781    11.00000    0.01639    0.02392 =
         0.02138   -0.00483    0.00535   -0.00537
C013  1    0.260745    0.809932    0.719495    11.00000    0.02080    0.02661 =
         0.02400   -0.00232    0.00709   -0.00276
AFIX  43
H013  2    0.244546    0.815471    0.668567    11.00000   -1.20000
AFIX   0

C014  1    0.723534    0.841076    0.718024    11.00000    0.01854    0.01894 =
         0.02257   -0.00274    0.00903   -0.00359
C015  1    0.673335    0.870533    0.516966    11.00000    0.02129    0.01152 =
         0.02140   -0.00096    0.00505   -0.00094
C016  1    0.832141    0.914929    0.496771    11.00000    0.02476    0.01387 =
         0.02277   -0.00302    0.00588   -0.00282
AFIX  43
H016  2    0.861538    0.918209    0.547632    11.00000   -1.20000
AFIX   0

C017  1    0.222386    0.668010    0.698593    11.00000    0.01783    0.02228 =
         0.02190   -0.00123    0.00837   -0.00244
C018  1    0.750256    0.700409    0.731318    11.00000    0.02393    0.01962 =
         0.02104   -0.00191    0.00544   -0.00184
AFIX  43
H018  2    0.731318    0.691443    0.680034    11.00000   -1.20000
AFIX   0
C019  1    0.593131    0.855098    0.364254    11.00000    0.02711    0.01612 =
         0.02320   -0.00234    0.00335    0.00284

C01A  1   -0.042074    0.696713    0.363015    11.00000    0.02512    0.01790 =
         0.02171    0.00056    0.00090   -0.00143
AFIX  43
H01A  2   -0.072188    0.693858    0.312256    11.00000   -1.20000
AFIX   0
C01B  1    0.291229    0.873452    0.765100    11.00000    0.03170    0.02646 =
         0.03401   -0.00531    0.01239   -0.00512
AFIX  43
H01B  2    0.297249    0.922366    0.746035    11.00000   -1.20000
AFIX   0

C01C  1    0.529502    0.658600    0.637871    11.00000    0.02211    0.02243 =
         0.02948    0.00215    0.00398   -0.00375
AFIX  43
H01C  2    0.541843    0.637513    0.594332    11.00000   -1.20000
AFIX   0
C01D  1    0.776470    0.639057    0.774006    11.00000    0.03569    0.01976 =
         0.02808   -0.00131    0.00494    0.00022
AFIX  43
H01D  2    0.777040    0.588379    0.752464    11.00000   -1.20000
AFIX   0

C01E  1    0.239461    0.595380    0.727105    11.00000    0.01886    0.02439 =
         0.02291    0.00318    0.00672   -0.00147
C01F  1   -0.019452    0.544523    0.155314    11.00000    0.03129    0.02496 =
         0.02686   -0.00407    0.00329   -0.00346
AFIX  43
H01F  2   -0.048951    0.496606    0.133284    11.00000   -1.20000
AFIX   0
C01G  1    0.163930    0.443485    0.494832    11.00000    0.02297    0.01869 =
         0.03214    0.00506    0.00885   -0.00207
AFIX  43
H01G  2    0.104864    0.471477    0.481634    11.00000   -1.20000
AFIX   0
C01H  1    0.336441    0.574199    0.477722    11.00000    0.02194    0.01567 =
         0.02472    0.00065    0.00424   -0.00098
AFIX  43
H01H  2    0.363473    0.572680    0.528674    11.00000   -1.20000
AFIX   0

C01I  1    0.791240    0.865881    0.871510    11.00000    0.02775    0.02765 =
         0.01952   -0.00252    0.00472   -0.00702
C01J  1    0.262707    0.587183    0.804090    11.00000    0.02435    0.02900 =
         0.02416    0.00228    0.00614   -0.00372
C01K  1    0.523630    0.767514    0.719291    11.00000    0.01771    0.02725 =
         0.03106   -0.00043    0.00734   -0.00238
AFIX  43
H01K  2    0.530906    0.821608    0.731372    11.00000   -1.20000
AFIX   0

C01L  1    0.019091    0.737432    0.696750    11.00000    0.01905    0.02786 =
         0.02743   -0.00265    0.00604   -0.00496
AFIX  43
H01L  2    0.022085    0.683321    0.703161    11.00000   -1.20000
AFIX   0
C01M  1   -0.089270    0.732460    0.409121    11.00000    0.01975    0.02031 =
         0.02965    0.00226    0.00446   -0.00057
AFIX  43
H01M  2   -0.152453    0.753006    0.390068    11.00000   -1.20000
AFIX   0

C01N  1    0.399113    0.757639    0.429185    11.00000    0.02227    0.01541 =
         0.03418   -0.00287    0.00191   -0.00352
AFIX  43
H01N  2    0.335019    0.735451    0.410379    11.00000   -1.20000
AFIX   0

C01O  1    0.259897    0.576223    0.327363    11.00000    0.02983    0.02496 =
         0.02334   -0.00144    0.00921   -0.00098
AFIX  43
H01O  2    0.234472    0.575480    0.276118    11.00000   -1.20000
AFIX   0
C01P  1    0.279096    0.653617    0.851437    11.00000    0.02686    0.03733 =
         0.01924    0.00076    0.00664   -0.00516
C01Q  1    0.279936    0.727905    0.822723    11.00000    0.02480    0.02988 =
         0.02503   -0.00251    0.00804   -0.00542
C01R  1    0.392535    0.553179    0.431988    11.00000    0.02139    0.02269 =
         0.03485    0.00312    0.01166    0.00259
AFIX  43
H01R  2    0.458471    0.538270    0.451351    11.00000   -1.20000
AFIX   0
C01S  1    0.262077    0.336729    0.471425    11.00000    0.04307    0.01555 =
         0.03445   -0.00194    0.02002   -0.00113
AFIX  43
H01S  2    0.270675    0.292547    0.442281    11.00000   -1.20000
AFIX   0

C01T  1    0.690021    1.105961    0.475536    11.00000    0.03199    0.01948 =
         0.02477    0.00019    0.00694    0.00146
AFIX  43
H01T  2    0.641215    1.116676    0.432630    11.00000   -1.20000
AFIX   0

C01U  1    0.308631    0.795322    0.868858    11.00000    0.03494    0.04175 =
         0.02253   -0.00610    0.00871   -0.00683
AFIX  43
H01U  2    0.324479    0.791217    0.919970    11.00000   -1.20000
AFIX   0

C01V  1    0.444514    0.756683    0.504247    11.00000    0.02235    0.01119 =
         0.03530    0.00016    0.00669   -0.00323
AFIX  43
H01V  2    0.411782    0.731531    0.534596    11.00000   -1.20000
AFIX   0
C01W  1    0.754415    1.055120    0.736287    11.00000    0.03004    0.01716 =
         0.02884   -0.00035    0.01223   -0.00533
AFIX  43
H01W  2    0.748919    1.098364    0.706906    11.00000   -1.20000
AFIX   0

C01X  1    0.008325    0.484435    0.275810    11.00000    0.03580    0.02244 =
         0.03296    0.00185    0.00187   -0.01033
AFIX 137
H01E  2    0.072251    0.459979    0.291398    11.00000   -1.50000
H01I  2   -0.040307    0.446485    0.246987    11.00000   -1.50000
H01J  2   -0.012440    0.503198    0.318580    11.00000   -1.50000
AFIX   0

C01Y  1    0.886693    0.933699    0.450725    11.00000    0.02597    0.01851 =
         0.03143   -0.00257    0.01014   -0.00268
AFIX  43
H01Y  2    0.953904    0.948656    0.469681    11.00000   -1.20000
AFIX   0
C01Z  1    0.849610    1.132123    0.557297    11.00000    0.02581    0.01890 =
         0.03124   -0.00131    0.01131   -0.00700
AFIX  43
H01Z  2    0.909496    1.161502    0.571132    11.00000   -1.20000
AFIX   0

C020  1    0.323394    0.425152    0.575131    11.00000    0.02491    0.01747 =
         0.03293    0.00176    0.00757    0.00043
AFIX  43
H020  2    0.374220    0.441401    0.616892    11.00000   -1.20000
AFIX   0

C021  1    0.783094    0.789658    0.838966    11.00000    0.02554    0.02595 =
         0.02321   -0.00001    0.00772   -0.00487
C022  1    0.788660    1.007348    0.856635    11.00000    0.03257    0.02879 =
         0.02202   -0.00602    0.00817   -0.00580
AFIX  43
H022  2    0.805932    1.017327    0.907801    11.00000   -1.20000
AFIX   0

C023  1    0.016731    0.551481    0.230437    11.00000    0.02644    0.02135 =
         0.02794    0.00075    0.00568   -0.00153
C024  1    0.510947    0.997352    0.305709    11.00000    0.02835    0.02664 =
         0.05245    0.00545    0.00125    0.00222
AFIX 137
H02A  2    0.485509    0.984472    0.346793    11.00000   -1.50000
H02B  2    0.470729    1.037492    0.278747    11.00000   -1.50000
H02C  2    0.579080    1.016480    0.323756    11.00000   -1.50000
AFIX   0
C025  1    0.806481    0.724586    0.882119    11.00000    0.04748    0.03110 =
         0.01842    0.00051    0.00581   -0.00035
AFIX  43
H025  2    0.824906    0.732064    0.933537    11.00000   -1.20000
AFIX   0
C026  1    0.445199    0.789642    0.383272    11.00000    0.02743    0.01825 =
         0.02511   -0.00089   -0.00414   -0.00064
AFIX  43
H026  2    0.413724    0.788750    0.332771    11.00000   -1.20000
AFIX   0

C027  1    0.353276    0.553444    0.356203    11.00000    0.02841    0.03007 =
         0.03359    0.00382    0.01554    0.00478
AFIX  43
H027  2    0.392571    0.537503    0.324891    11.00000   -1.20000
AFIX   0
C028  1   -0.023211    0.863938    0.733804    11.00000    0.02426    0.03847 =
         0.03594   -0.01434    0.01205    0.00065
AFIX  43
H028  2   -0.047864    0.896958    0.765853    11.00000   -1.20000
AFIX   0
C029  1    0.239147    0.454978    0.707749    11.00000    0.03098    0.01974 =
         0.03719    0.00618    0.01114   -0.00019
AFIX  43
H029  2    0.232617    0.409684    0.676399    11.00000   -1.20000
AFIX   0
C02A  1    0.006435    0.894815    0.676535    11.00000    0.02155    0.02631 =
         0.03369   -0.00866    0.00441   -0.00018
AFIX  43
H02F  2    0.001983    0.948813    0.669717    11.00000   -1.20000
AFIX   0
C02B  1    0.066884    0.684125    0.220116    11.00000    0.03357    0.02145 =
         0.02680   -0.00059    0.00833   -0.00276

C02C  1    0.775145    1.067387    0.812345    11.00000    0.03753    0.01897 =
         0.03083   -0.00769    0.01383   -0.00851
AFIX  43
H02D  2    0.779755    1.118863    0.833053    11.00000   -1.20000
AFIX   0
C02D  1    0.844006    0.931089    0.374851    11.00000    0.03458    0.02307 =
         0.02863    0.00053    0.01290   -0.00393
AFIX  43
H02E  2    0.881925    0.946357    0.343335    11.00000   -1.20000
AFIX   0

C02E  1    0.335175    0.359768    0.533366    11.00000    0.03229    0.02139 =
         0.03637    0.00449    0.01378    0.00568
AFIX  43
H02H  2    0.393317    0.330744    0.547175    11.00000   -1.20000
AFIX   0

C02F  1    0.545615    0.857101    0.284633    11.00000    0.02862    0.03356 =
         0.02172   -0.00099    0.00512    0.00545
C02G  1    0.778987    1.147772    0.494710    11.00000    0.04075    0.01614 =
         0.02863    0.00046    0.01624   -0.00238
AFIX  43
H02G  2    0.790987    1.186913    0.464808    11.00000   -1.20000
AFIX   0

C02H  1    0.175934    0.378582    0.452039    11.00000    0.03000    0.02370 =
         0.02551    0.00105    0.00601   -0.00612
AFIX  43
H02J  2    0.125623    0.362859    0.409782    11.00000   -1.20000
AFIX   0

C02I  1    0.477194    0.641115    0.746784    11.00000    0.02158    0.04064 =
         0.03993    0.01314    0.00818   -0.01053
AFIX  43
H02I  2    0.455185    0.608090    0.777789    11.00000   -1.20000
AFIX   0

C02J  1    0.314112    0.866410    0.841577    11.00000    0.04319    0.03706 =
         0.03072   -0.01602    0.00693   -0.01115
AFIX  43
H02L  2    0.333159    0.910975    0.873633    11.00000   -1.20000
AFIX   0

C02K  1    0.491115    0.719046    0.764687    11.00000    0.02138    0.04469 =
         0.03162    0.00058    0.01244   -0.00540
AFIX  43
H02K  2    0.478543    0.740038    0.808181    11.00000   -1.20000
AFIX   0

C02L  1    0.265898    0.510482    0.829421    11.00000    0.03474    0.03987 =
         0.02364    0.01035    0.01042    0.00084
AFIX  43
H02M  2    0.276144    0.503496    0.879804    11.00000   -1.20000
AFIX   0
C02M  1   -0.016670    0.785727    0.743729    11.00000    0.02281    0.04538 =
         0.02733   -0.00571    0.01228   -0.00458
AFIX  43
H02P  2   -0.036618    0.764779    0.782718    11.00000   -1.20000
AFIX   0

C02N  1    0.495619    0.610711    0.682652    11.00000    0.02247    0.02268 =
         0.03886    0.00759    0.00291   -0.00518
AFIX  43
H02N  2    0.484910    0.556970    0.669598    11.00000   -1.20000
AFIX   0
C02O  1    0.802919    0.651512    0.850939    11.00000    0.05606    0.02539 =
         0.02668    0.00642    0.00199    0.00104
AFIX  43
H02O  2    0.818184    0.608664    0.880750    11.00000   -1.20000
AFIX   0
C02P  1    0.507200    0.927148    0.257026    11.00000    0.02147    0.03990 =
         0.03110    0.01180    0.00694   -0.00123
C02Q  1    0.815860    0.881522    0.952488    11.00000    0.04768    0.02281 =
         0.02102   -0.00002    0.01078   -0.00697

C02R  1    0.029377    0.674509    0.144951    11.00000    0.04570    0.02619 =
         0.02389    0.00285    0.00813    0.00277
AFIX  43
H02R  2    0.033622    0.716659    0.115878    11.00000   -1.20000
AFIX   0
C02S  1    0.294813    0.644877    0.930755    11.00000    0.04090    0.04116 =
         0.02388   -0.00079    0.00946   -0.01119
C02T  1   -0.014160    0.604767    0.111320    11.00000    0.03459    0.03199 =
         0.02265    0.00097    0.00455    0.00372

C02U  1    0.914859    0.890887    0.992781    11.00000    0.04996    0.02905 =
         0.02716   -0.00147    0.00283   -0.00989
C02V  1    0.115296    0.759643    0.253582    11.00000    0.06676    0.02345 =
         0.03106    0.00433    0.00460   -0.01521
AFIX 137
H02Q  2    0.079737    0.782011    0.287131    11.00000   -1.50000
H02S  2    0.114329    0.795436    0.215314    11.00000   -1.50000
H02T  2    0.183460    0.750837    0.280171    11.00000   -1.50000
AFIX   0
C02W  1    0.254398    0.447605    0.782010    11.00000    0.03998    0.02462 =
         0.04000    0.01162    0.01318    0.00061
AFIX  43
H02W  2    0.256835    0.397295    0.800047    11.00000   -1.20000
AFIX   0

C02X  1    0.738950    0.891097    0.986015    11.00000    0.06809    0.03470 =
         0.03093    0.00202    0.02252   -0.00972
C02Y  1    0.465465    0.928913    0.182628    11.00000    0.02931    0.07048 =
         0.03481    0.02343    0.00456    0.00500
AFIX  43
H02Y  2    0.441248    0.976350    0.162834    11.00000   -1.20000
AFIX   0
C02Z  1    0.538557    0.789801    0.239240    11.00000    0.04195    0.05029 =
         0.03181   -0.01279    0.00084    0.00874
C030  1    0.997074    0.881125    0.957003    11.00000    0.03889    0.04706 =
         0.04232   -0.00260    0.00036   -0.00481
AFIX 137
H03A  2    0.986168    0.833033    0.926262    11.00000   -1.50000
H03B  2    1.059578    0.878840    0.994286    11.00000   -1.50000
H03C  2    0.999166    0.925129    0.927095    11.00000   -1.50000
AFIX   0

C031  1    0.385178    0.619854    0.974199    11.00000    0.04982    0.05780 =
         0.02682    0.00670    0.00691   -0.00840
C032  1    0.118694    0.686200    0.915764    11.00000    0.05125    0.05883 =
         0.04398   -0.00406    0.02785   -0.00693
AFIX 137
H03R  2    0.128317    0.737201    0.898269    11.00000   -1.50000
H03S  2    0.071480    0.689912    0.945245    11.00000   -1.50000
H03T  2    0.093417    0.649267    0.874216    11.00000   -1.50000
AFIX   0
C033  1   -0.055189    0.596441    0.030059    11.00000    0.05779    0.04153 =
         0.02796   -0.00358    0.00359    0.00511
AFIX 137
H03U  2   -0.007383    0.570749    0.008281    11.00000   -1.50000
H03V  2   -0.068536    0.647812    0.010837    11.00000   -1.50000
H03W  2   -0.116326    0.565349    0.018223    11.00000   -1.50000
AFIX   0
C034  1    0.394828    0.607120    1.046938    11.00000    0.06840    0.06552 =
         0.03257    0.00894    0.00603   -0.00593
AFIX  43
H034  2    0.455599    0.590104    1.076054    11.00000   -1.20000
AFIX   0

C035  1    0.934738    0.911301    1.066397    11.00000    0.07677    0.04739 =
         0.03032    0.00279   -0.00475   -0.02986
AFIX  43
H035  2    1.001201    0.915488    1.094448    11.00000   -1.20000
AFIX   0

C036  1    0.470710    0.604962    0.942826    11.00000    0.04336    0.05903 =
         0.03992    0.01148    0.00150    0.00290
AFIX 137
H03X  2    0.452878    0.563552    0.904421    11.00000   -1.50000
H03Y  2    0.527093    0.589314    0.981118    11.00000   -1.50000
H     2    0.487990    0.652300    0.922458    11.00000   -1.50000
AFIX   0

C037  1    0.634178    0.877992    0.944229    11.00000    0.06050    0.05651 =
         0.04503    0.00520    0.02846   -0.00178
AFIX 137
H03D  2    0.620006    0.909010    0.901373    11.00000   -1.50000
H03E  2    0.591204    0.893352    0.975044    11.00000   -1.50000
H03F  2    0.622548    0.823010    0.928840    11.00000   -1.50000
AFIX   0
C038  1    0.578346    0.713227    0.269264    11.00000    0.05999    0.04181 =
         0.05840   -0.02289    0.00008    0.01812
AFIX 137
H03G  2    0.646852    0.720869    0.297631    11.00000   -1.50000
H03H  2    0.574834    0.674956    0.228981    11.00000   -1.50000
H03I  2    0.538942    0.694607    0.300490    11.00000   -1.50000
AFIX   0

C039  1    0.216078    0.658660    0.961559    11.00000    0.05066    0.05405 =
         0.03167   -0.00687    0.01871   -0.01545
C03A  1    0.494740    0.793734    0.165527    11.00000    0.05404    0.08509 =
         0.03124   -0.02036    0.00168    0.01697
AFIX  43
H03J  2    0.489659    0.748285    0.134538    11.00000   -1.20000
AFIX   0
C03B  1    0.761556    0.914379    1.059623    11.00000    0.09548    0.04271 =
         0.03741    0.00018    0.03344   -0.01255
AFIX  43
H03K  2    0.709916    0.922550    1.082368    11.00000   -1.20000
AFIX   0
C03C  1    0.859811    0.925950    1.100713    11.00000    0.12390    0.04850 =
         0.02263   -0.00790    0.02007   -0.03273
C03D  1    0.458205    0.862368    0.136015    11.00000    0.04503    0.11776 =
         0.01918   -0.00095    0.00317    0.01403

C03E  1    0.229814    0.645928    1.034908    11.00000    0.06564    0.08080 =
         0.03688   -0.00375    0.02378   -0.01768
AFIX  43
H03Z  2    0.177309    0.656233    1.056300    11.00000   -1.20000
AFIX   0
C03F  1    0.316294    0.619024    1.077789    11.00000    0.08894    0.06936 =
         0.02802   -0.00198    0.02025   -0.01801

C03G  1   -0.206775    0.729290    0.117024    11.00000    0.06475    0.04560 =
         0.08267    0.00078    0.03077    0.00493
AFIX  23
H0AA  2   -0.175233    0.767062    0.092519    11.00000   -1.20000
HA    2   -0.162452    0.685055    0.128805    11.00000   -1.20000
AFIX   0

C03H  1    0.882663    0.955040    1.179873    11.00000    0.18280    0.09669 =
         0.03235   -0.02237    0.02895   -0.07586
AFIX 137
H03L  2    0.953933    0.961556    1.199632    11.00000   -1.50000
H03M  2    0.857407    0.917425    1.207545    11.00000   -1.50000
H03N  2    0.851384    1.004897    1.183493    11.00000   -1.50000
AFIX   0
C03I  1    0.407159    0.864600    0.055797    11.00000    0.07461    0.18462 =
         0.02691    0.00885   -0.00155    0.01862
AFIX 137
H03O  2    0.339219    0.845366    0.046760    11.00000   -1.50000
H03P  2    0.441916    0.831872    0.027771    11.00000   -1.50000
H03Q  2    0.407343    0.918003    0.041001    11.00000   -1.50000
AFIX   0

C03J  1    0.328084    0.605217    1.157353    11.00000    0.13228    0.12227 =
         0.03545    0.01390    0.02822   -0.00865
AFIX 137
H03   2    0.393619    0.585319    1.178426    11.00000   -1.50000
HB    2    0.278116    0.567354    1.161696    11.00000   -1.50000
HC    2    0.320127    0.654064    1.183307    11.00000   -1.50000
AFIX   0
HKLF 4




REM  szt20221228_0m_a.res in P-1
REM R1 =  0.1218 for   16269 Fo > 4sig(Fo)  and  0.1296 for all   17143 data
REM   1156 parameters refined using      0 restraints

END  
     
WGHT      0.1218     16.6387 

REM Highest difference peak  1.412,  deepest hole -1.082,  1-sigma level  0.127
Q1    1   0.4772  0.5324  1.1757  11.00000  0.05    1.41
Q2    1   0.3791  0.6729  1.0612  11.00000  0.05    0.80
Q3    1   0.2949  0.6841  1.0816  11.00000  0.05    0.79
Q4    1   0.3612  0.6663  0.9838  11.00000  0.05    0.69
Q5    1   0.2639  0.7638  0.8363  11.00000  0.05    0.65
Q6    1   0.2026  0.7020  1.0366  11.00000  0.05    0.57
Q7    1   0.2582  0.5194  1.1220  11.00000  0.05    0.55
Q8    1   0.3073  0.7354  0.8737  11.00000  0.05    0.55
Q9    1   0.5354  0.8314  0.1594  11.00000  0.05    0.55
Q10   1   0.4563  0.6532  0.9604  11.00000  0.05    0.55
Q11   1   0.5067  0.7676  0.6707  11.00000  0.05    0.54
Q12   1   0.3093  0.7048  1.1668  11.00000  0.05    0.53
Q13   1   0.2780  0.7289  0.7853  11.00000  0.05    0.52
Q14   1   0.0737  1.0055  0.7204  11.00000  0.05    0.51
Q15   1   0.5761  0.8194  0.2221  11.00000  0.05    0.51
Q16   1   0.0222  0.4806  0.3241  11.00000  0.05    0.50
Q17   1  -0.2415  0.6808  0.0724  11.00000  0.05    0.49
Q18   1   0.2665  0.6837  0.9400  11.00000  0.05    0.48
Q19   1   0.5801  0.8745  0.3228  11.00000  0.05    0.48
Q20   1   0.9933  0.9562  1.1072  11.00000  0.05    0.48

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.1218 for 16269 Fo > 4sig(Fo) and 0.1296 for all 93891 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.41, deepest hole -1.08
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1296
  REM R1_gt = 0.1218
  REM wR_ref = 0.3038
  REM GOOF = 1.152
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 93891
  REM Reflections_gt = 16269
  REM Parameters = n/a
  REM Hole = -1.08
  REM Peak = 1.41
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2248473'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H102, 4(C7 H8)'
_chemical_formula_sum            'C138 H134'
_chemical_formula_weight         1792.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4947(8)
_cell_length_b                   17.9161(9)
_cell_length_c                   19.1436(10)
_cell_angle_alpha                86.013(3)
_cell_angle_beta                 86.561(3)
_cell_angle_gamma                73.993(3)
_cell_volume                     5091.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.72
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.7990.
The \l/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83077
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.857
_diffrn_reflns_theta_max         66.857
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15600
_reflns_number_total             17695
_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.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         17695
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+3.8495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C03O-C03R \\sim C2-C3
 with sigma of 0.02
 C03O-C03S \\sim C2-C4
 with sigma of 0.02
 C03R-C03U \\sim C3-C03V
 with sigma of 0.04
 C03P-C03R \\sim C5-C3
 with sigma of 0.02
 C03P-C03U \\sim C5-C03V
 with sigma of 0.02
 C03P-C03T \\sim C5-C6
 with sigma of 0.04
 C03Q-C03R \\sim C1-C3
 with sigma of 0.02
 C03P-C03Q \\sim C5-C1
 with sigma of 0.04
 C03S-C03T \\sim C4-C6
 with sigma of 0.02
 C03R-C03S \\sim C3-C4
 with sigma of 0.04
 C03T-C03U \\sim C6-C03V
 with sigma of 0.02
 C03S-C03U \\sim C4-C03V
 with sigma of 0.04
 C03O-C03P \\sim C2-C5
 with sigma of 0.04
 C03O-C03Q \\sim C2-C1
 with sigma of 0.04
 C03O-C03T \\sim C2-C6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C03V) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03T) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03O) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C03S) \\sim Ueq,
Uanis(C03U) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C03Q(0.5) H14(0.5) HS(0.5) HT(0.5) C03R(0.5) C03O(0.5) H15(0.5)
 C03S(0.5) H16(0.5) C03T(0.5) H17(0.5) C03U(0.5) H18(0.5) C03P(0.5) H19(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C5(0.5) H5A(0.5) C03V(0.5) H20(0.5) C6(0.5)
 H6A(0.5) C4(0.5) H4A(0.5) C2(0.5) H2A(0.5) C3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C01G(H01A,H01C), C01N(H01D,H01E), C01Q(H01F,H01G), C01Z(H01H,
 H01J), C021(H02A,H02B), C023(H02C,H02D), C024(H02E,H02F), C028(H02G,H02H),
 C02D(H02J,H02K), C02F(H02O,H02P), C02H(H02R,H02S), C02M(H02Y,H), C02O(H02,HC),
 C02P(H1,HD), C02R(H3,HE), C02Y(H8,HN), C031(H03A,H03B)
5.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C00D(H00D), C00E(H00E), C00H(H00H), C00N(H00N), C00R(H00R),
 C00T(H00T), C014(H014), C017(H017), C01B(H01B), C01I(H01I), C01K(H01K),
 C01L(H01L), C01M(H01M), C01P(H01P), C01R(H01R), C01V(H01V), C01X(H01X),
 C01Y(H01Y), C020(H020), C022(H022), C025(H025), C026(H026), C027(H027),
 C029(H029), C02A(H02I), C02G(H02Q), C02I(H02T), C02L(H02X), C02Q(H2), C02X(H9),
  C030(H030), C032(H032), C033(H033), C038(H038), C039(H039), C03A(H03Y),
 C03C(H03R), C03D(H03Z), C03F(H03), C03H(H11), C03I(H03S), C03J(H12),
 C03K(H03T), C03M(H03U), C03O(H15), C03S(H16), C03T(H17), C03U(H18), C03P(H19),
 C5(H5A), C03V(H20), C6(H6A), C4(H4A), C2(H2A)
5.c Fitted hexagon refined as free rotating group:
 C03R(C03O,C03S,C03T,C03U,C03P), C5(C03V,C6,C4,C2,C3)
5.d Idealised Me refined as rotating group:
 C02E(H02L,H02M,H02N), C02J(H02U,H02V,H02W), C02N(H02Z,HA,HB), C02S(H4,HF,HG),
 C02T(H5,HH,HI), C02U(H6,HJ,HK), C02W(H7,HL,HM), C02Z(H10,HO,HP), C034(H03C,
 H03D,H03E), C035(H03F,H03G,H03H), C037(H03I,H03J,H03K), C03E(H03L,H03M,H03N),
 C03G(H03O,H03P,H03Q), C03L(H13,HQ,HR), C03N(H03V,H03W,H03X), C03Q(H14,HS,HT),
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C001 C 0.23917(12) 0.43733(10) 0.30409(9) 0.0203(4) Uani 1 1 d . . . . .
C002 C 0.13531(11) 0.43771(10) 0.21179(9) 0.0192(3) Uani 1 1 d . . . . .
C003 C 0.43042(12) 0.61105(10) 0.51321(9) 0.0211(4) Uani 1 1 d . . . . .
H003 H 0.448986 0.634400 0.550590 0.025 Uiso 1 1 calc R U . . .
C004 C 0.28246(12) 0.35807(10) 0.29419(9) 0.0209(4) Uani 1 1 d . . . . .
C005 C 0.17591(11) 0.25179(10) 0.00243(9) 0.0196(4) Uani 1 1 d . . . . .
C006 C 0.19159(11) 0.32772(10) -0.00406(9) 0.0196(4) Uani 1 1 d . . . . .
C007 C 0.18661(11) 0.37068(10) 0.05931(9) 0.0198(4) Uani 1 1 d . . . . .
C008 C 0.17211(11) 0.21446(10) 0.06879(9) 0.0199(4) Uani 1 1 d . . . . .
C009 C 0.18790(11) 0.33140(10) 0.12391(9) 0.0192(4) Uani 1 1 d . . . . .
C00A C 0.20437(12) 0.59251(10) 0.58073(9) 0.0210(4) Uani 1 1 d . . . . .
C00B C 0.27075(12) 0.48471(10) 0.35068(9) 0.0202(4) Uani 1 1 d . . . . .
C00C C 0.19963(12) 0.53797(10) 0.39130(9) 0.0205(4) Uani 1 1 d . . . . .
C00D C 0.48849(12) 0.58802(11) 0.45763(9) 0.0230(4) Uani 1 1 d . . . . .
H00D H 0.546093 0.597260 0.455987 0.028 Uiso 1 1 calc R U . . .
C00E C 0.05504(12) 0.47578(10) 0.17790(9) 0.0210(4) Uani 1 1 d . . . . .
H00E H 0.038010 0.452977 0.139467 0.025 Uiso 1 1 calc R U . . .
C00F C 0.31640(12) 0.56555(10) 0.45877(9) 0.0207(4) Uani 1 1 d . . . . .
C00G C 0.34085(11) 0.76489(10) 0.68987(9) 0.0216(4) Uani 1 1 d . . . . .
C00H C 0.20597(12) 0.35865(11) -0.07046(9) 0.0222(4) Uani 1 1 d . . . . .
H00H H 0.217239 0.408292 -0.075621 0.027 Uiso 1 1 calc R U . . .
C00I C 0.20603(11) 0.24627(10) 0.12703(9) 0.0199(4) Uani 1 1 d . . . . .
C00J C 0.16310(11) 0.21530(10) -0.05903(9) 0.0211(4) Uani 1 1 d . . . . .
C00K C 0.29675(12) 0.23962(10) 0.22937(9) 0.0219(4) Uani 1 1 d . . . . .
C00L C 0.31657(11) 0.65213(10) 0.76154(9) 0.0203(4) Uani 1 1 d . . . . .
C00M C 0.11732(12) 0.51487(10) 0.01522(9) 0.0223(4) Uani 1 1 d . . . . .
H00A H 0.109704 0.499770 -0.032321 0.027 Uiso 1 1 calc R U . . .
H00B H 0.060920 0.517212 0.043255 0.027 Uiso 1 1 calc R U . . .
C00N C 0.18116(12) 0.24969(11) -0.12588(9) 0.0234(4) Uani 1 1 d . . . . .
H00N H 0.177068 0.224756 -0.167273 0.028 Uiso 1 1 calc R U . . .
C00O C 0.15858(11) 0.47260(10) 0.27054(9) 0.0196(4) Uani 1 1 d . . . . .
C00P C 0.09993(12) 0.54417(10) 0.29487(9) 0.0205(4) Uani 1 1 d . . . . .
C00Q C 0.22824(12) 0.55773(10) 0.45779(9) 0.0209(4) Uani 1 1 d . . . . .
C00R C 0.39125(13) 0.86109(11) 0.74802(10) 0.0268(4) Uani 1 1 d . . . . .
H00R H 0.404733 0.909848 0.745212 0.032 Uiso 1 1 calc R U . . .
C00S C 0.34456(11) 0.72042(10) 0.75610(9) 0.0204(4) Uani 1 1 d . . . . .
C00T C 0.46435(12) 0.55071(11) 0.40257(9) 0.0226(4) Uani 1 1 d . . . . .
H00T H 0.506616 0.533947 0.364964 0.027 Uiso 1 1 calc R U . . .
C00U C 0.19219(11) 0.36494(10) 0.19122(9) 0.0196(4) Uani 1 1 d . . . . .
C00V C 0.25608(11) 0.32123(10) 0.23830(9) 0.0201(4) Uani 1 1 d . . . . .
C00W C 0.37480(11) 0.62355(11) 0.88010(9) 0.0226(4) Uani 1 1 d . . . . .
C00X C 0.19161(12) 0.61324(10) 0.70934(9) 0.0208(4) Uani 1 1 d . . . . .
C00Y C 0.33833(11) 0.59983(11) 0.82098(9) 0.0211(4) Uani 1 1 d . . . . .
C00Z C 0.11882(12) 0.57145(11) 0.36145(9) 0.0217(4) Uani 1 1 d . . . . .
C010 C 0.28142(12) 0.62030(10) 0.57461(9) 0.0203(4) Uani 1 1 d . . . . .
C011 C 0.29730(11) 0.66314(10) 0.63284(9) 0.0203(4) Uani 1 1 d . . . . .
C012 C 0.51819(13) 0.70462(11) 0.94714(10) 0.0262(4) Uani 1 1 d . . . . .
C013 C 0.34211(12) 0.60073(10) 0.51631(9) 0.0207(4) Uani 1 1 d . . . . .
C014 C 0.00178(12) 0.54507(11) 0.19996(9) 0.0238(4) Uani 1 1 d . . . . .
H014 H -0.050818 0.570728 0.175575 0.029 Uiso 1 1 calc R U . . .
C015 C 0.35753(12) 0.49021(10) 0.35089(9) 0.0211(4) Uani 1 1 d . . . . .
C016 C 0.13476(12) 0.15043(10) 0.07678(9) 0.0218(4) Uani 1 1 d . . . . .
C017 C 0.02355(12) 0.57909(11) 0.25825(9) 0.0240(4) Uani 1 1 d . . . . .
H017 H -0.015052 0.627043 0.272728 0.029 Uiso 1 1 calc R U . . .
C018 C 0.17584(12) 0.56295(10) 0.52133(9) 0.0215(4) Uani 1 1 d . . . . .
C019 C 0.26516(12) 0.20220(10) 0.17465(9) 0.0211(4) Uani 1 1 d . . . . .
C01A C 0.38895(11) 0.69810(11) 0.87846(9) 0.0225(4) Uani 1 1 d . . . . .
C01B C 0.11121(12) 0.12022(11) 0.14360(9) 0.0252(4) Uani 1 1 d . . . . .
H01B H 0.121508 0.143122 0.184497 0.030 Uiso 1 1 calc R U . . .
C01C C 0.42509(12) 0.72314(11) 0.94110(9) 0.0246(4) Uani 1 1 d . . . . .
C01D C 0.38030(12) 0.53795(10) 0.40213(9) 0.0208(4) Uani 1 1 d . . . . .
C01E C 0.15460(12) 0.59356(11) 0.64682(9) 0.0219(4) Uani 1 1 d . . . . .
C01F C 0.32214(11) 0.73148(10) 0.62675(9) 0.0210(4) Uani 1 1 d . . . . .
C01G C 0.19512(12) 0.45284(10) 0.04936(9) 0.0207(4) Uani 1 1 d . . . . .
H01A H 0.250697 0.451432 0.020519 0.025 Uiso 1 1 calc R U . . .
H01C H 0.203267 0.470190 0.095901 0.025 Uiso 1 1 calc R U . . .
C01H C 0.13437(12) 0.14714(11) -0.05202(9) 0.0228(4) Uani 1 1 d . . . . .
C01I C 0.33220(12) 0.52179(11) 0.82246(9) 0.0240(4) Uani 1 1 d . . . . .
H01I H 0.307681 0.505148 0.783982 0.029 Uiso 1 1 calc R U . . .
C01J C 0.26895(12) 0.63706(10) 0.70250(9) 0.0202(4) Uani 1 1 d . . . . .
C01K C 0.36387(12) 0.83422(11) 0.68787(10) 0.0255(4) Uani 1 1 d . . . . .
H01K H 0.361187 0.864523 0.644907 0.031 Uiso 1 1 calc R U . . .
C01L C 0.20428(12) 0.31818(11) -0.13076(9) 0.0238(4) Uani 1 1 d . . . . .
H01L H 0.219448 0.338846 -0.175399 0.029 Uiso 1 1 calc R U . . .
C01M C 0.09725(12) 0.53598(11) 0.52949(9) 0.0252(4) Uani 1 1 d . . . . .
H01M H 0.077599 0.515572 0.490752 0.030 Uiso 1 1 calc R U . . .
C01N C 0.31078(13) 0.11685(11) 0.16603(10) 0.0252(4) Uani 1 1 d . . . . .
H01D H 0.273951 0.095096 0.136873 0.030 Uiso 1 1 calc R U . . .
H01E H 0.315004 0.088603 0.212569 0.030 Uiso 1 1 calc R U . . .
C01O C 0.09302(15) 0.03608(12) -0.23494(10) 0.0304(4) Uani 1 1 d . . . . .
C01P C 0.36003(13) 0.19914(11) 0.27609(10) 0.0265(4) Uani 1 1 d . . . . .
H01P H 0.386425 0.145105 0.271291 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.13501(12) 0.61984(11) 0.77705(9) 0.0226(4) Uani 1 1 d . . . . .
H01F H 0.172523 0.621319 0.816737 0.027 Uiso 1 1 calc R U . . .
H01G H 0.111312 0.573858 0.785210 0.027 Uiso 1 1 calc R U . . .
C01R C 0.34925(12) 0.31294(11) 0.33944(9) 0.0256(4) Uani 1 1 d . . . . .
H01R H 0.368170 0.336860 0.376266 0.031 Uiso 1 1 calc R U . . .
C01S C 0.11647(12) 0.11648(11) 0.01536(9) 0.0239(4) Uani 1 1 d . . . . .
C01T C 0.04197(13) 0.13927(11) -0.15386(9) 0.0266(4) Uani 1 1 d . . . . .
C01U C 0.37747(11) 0.74556(10) 0.81625(9) 0.0215(4) Uani 1 1 d . . . . .
C01V C 0.07800(12) 0.56768(11) 0.65064(9) 0.0253(4) Uani 1 1 d . . . . .
H01V H 0.043778 0.569296 0.693653 0.030 Uiso 1 1 calc R U . . .
C01W C 0.11976(13) 0.10890(11) -0.11589(9) 0.0243(4) Uani 1 1 d . . . . .
C01X C 0.38637(13) 0.23566(11) 0.33042(10) 0.0290(4) Uani 1 1 d . . . . .
H01X H 0.430573 0.206204 0.361283 0.035 Uiso 1 1 calc R U . . .
C01Y C 0.36077(12) 0.47033(12) 0.87795(10) 0.0268(4) Uani 1 1 d . . . . .
H01Y H 0.358692 0.417950 0.876586 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.05007(12) 0.64100(11) 0.39052(9) 0.0250(4) Uani 1 1 d . . . . .
H01H H 0.057481 0.641116 0.441519 0.030 Uiso 1 1 calc R U . . .
H01J H -0.010936 0.636061 0.383819 0.030 Uiso 1 1 calc R U . . .
C020 C 0.39870(12) 0.81833(11) 0.81008(10) 0.0248(4) Uani 1 1 d . . . . .
H020 H 0.418263 0.837205 0.849742 0.030 Uiso 1 1 calc R U . . .
C021 C 0.42687(12) 0.45808(11) 0.29385(9) 0.0248(4) Uani 1 1 d . . . . .
H02A H 0.411962 0.413877 0.273888 0.030 Uiso 1 1 calc R U . . .
H02B H 0.486597 0.438292 0.314384 0.030 Uiso 1 1 calc R U . . .
C022 C 0.05003(13) 0.53903(12) 0.59187(10) 0.0273(4) Uani 1 1 d . . . . .
H022 H -0.002721 0.521537 0.595851 0.033 Uiso 1 1 calc R U . . .
C023 C 0.05614(12) 0.69457(12) 0.77306(10) 0.0267(4) Uani 1 1 d . . . . .
H02C H 0.020235 0.692989 0.732393 0.032 Uiso 1 1 calc R U . . .
H02D H 0.016751 0.695457 0.815845 0.032 Uiso 1 1 calc R U . . .
C024 C 0.13414(13) 0.59470(11) 0.01005(11) 0.0303(4) Uani 1 1 d . . . . .
H02E H 0.146734 0.607871 0.057073 0.036 Uiso 1 1 calc R U . . .
H02F H 0.187820 0.593349 -0.021126 0.036 Uiso 1 1 calc R U . . .
C025 C 0.08044(14) 0.05095(12) 0.02538(10) 0.0320(4) Uani 1 1 d . . . . .
H025 H 0.070221 0.026166 -0.014403 0.038 Uiso 1 1 calc R U . . .
C026 C 0.39342(12) 0.49473(12) 0.93742(10) 0.0285(4) Uani 1 1 d . . . . .
H026 H 0.411192 0.459279 0.976554 0.034 Uiso 1 1 calc R U . . .
C027 C 0.02976(14) 0.10202(12) -0.21253(10) 0.0299(4) Uani 1 1 d . . . . .
H027 H -0.023341 0.122350 -0.237840 0.036 Uiso 1 1 calc R U . . .
C028 C 0.32075(13) 0.77840(11) 0.55768(9) 0.0248(4) Uani 1 1 d . . . . .
H02G H 0.325972 0.743545 0.518797 0.030 Uiso 1 1 calc R U . . .
H02H H 0.373534 0.799663 0.553618 0.030 Uiso 1 1 calc R U . . .
C029 C 0.39932(12) 0.56907(12) 0.93849(9) 0.0264(4) Uani 1 1 d . . . . .
H029 H 0.420252 0.585097 0.979026 0.032 Uiso 1 1 calc R U . . .
C02A C 0.07422(15) 0.05922(13) 0.15046(10) 0.0335(5) Uani 1 1 d . . . . .
H02I H 0.057683 0.040876 0.195656 0.040 Uiso 1 1 calc R U . . .
C02B C 0.36716(13) 0.76377(12) 0.99313(10) 0.0318(4) Uani 1 1 d . . . . .
C02C C 0.18447(14) 0.04177(12) -0.13756(10) 0.0301(4) Uani 1 1 d . . . . .
C02D C 0.43115(13) 0.52004(12) 0.23492(9) 0.0293(4) Uani 1 1 d . . . . .
H02J H 0.444613 0.564553 0.255493 0.035 Uiso 1 1 calc R U . . .
H02K H 0.481355 0.497733 0.201439 0.035 Uiso 1 1 calc R U . . .
C02E C 0.05470(15) 0.65713(12) -0.01809(11) 0.0354(5) Uani 1 1 d . . . . .
H02L H 0.041264 0.643811 -0.064268 0.053 Uiso 1 1 calc R U . . .
H02M H 0.069167 0.707204 -0.022319 0.053 Uiso 1 1 calc R U . . .
H02N H 0.002258 0.660770 0.014089 0.053 Uiso 1 1 calc R U . . .
C02F C 0.08568(13) 0.76954(12) 0.76608(10) 0.0301(4) Uani 1 1 d . . . . .
H02O H 0.131355 0.765607 0.727072 0.036 Uiso 1 1 calc R U . . .
H02P H 0.033272 0.813498 0.753719 0.036 Uiso 1 1 calc R U . . .
C02G C 0.16941(15) 0.00670(12) -0.19671(10) 0.0323(4) Uani 1 1 d . . . . .
H02Q H 0.212910 -0.038794 -0.211280 0.039 Uiso 1 1 calc R U . . .
C02H C 0.23469(14) 0.84596(12) 0.55011(10) 0.0310(4) Uani 1 1 d . . . . .
H02R H 0.227202 0.878356 0.591057 0.037 Uiso 1 1 calc R U . . .
H02S H 0.242099 0.878906 0.507709 0.037 Uiso 1 1 calc R U . . .
C02I C 0.55255(14) 0.72655(12) 1.00566(11) 0.0316(4) Uani 1 1 d . . . . .
H02T H 0.615811 0.714138 1.009620 0.038 Uiso 1 1 calc R U . . .
C02J C 0.58029(13) 0.66130(13) 0.89115(10) 0.0325(4) Uani 1 1 d . . . . .
H02U H 0.570172 0.609994 0.888219 0.049 Uiso 1 1 calc R U . . .
H02V H 0.642737 0.655024 0.902723 0.049 Uiso 1 1 calc R U . . .
H02W H 0.568448 0.690635 0.845971 0.049 Uiso 1 1 calc R U . . .
C02K C 0.49679(15) 0.76594(13) 1.05807(11) 0.0366(5) Uani 1 1 d . . . . .
C02L C 0.06052(16) 0.02335(13) 0.09034(11) 0.0373(5) Uani 1 1 d . . . . .
H02X H 0.037119 -0.020568 0.095404 0.045 Uiso 1 1 calc R U . . .
C02M C 0.05834(14) 0.71823(12) 0.35567(11) 0.0332(4) Uani 1 1 d . . . . .
H02Y H 0.055919 0.716684 0.304249 0.040 Uiso 1 1 calc R U . . .
H H 0.117282 0.725538 0.365850 0.040 Uiso 1 1 calc R U . . .
C02N C 0.12475(14) 0.78736(12) 0.83232(11) 0.0335(5) Uani 1 1 d . . . . .
H02Z H 0.143713 0.835158 0.823680 0.050 Uiso 1 1 calc R U . . .
HA H 0.176669 0.744135 0.845093 0.050 Uiso 1 1 calc R U . . .
HB H 0.078937 0.794216 0.870687 0.050 Uiso 1 1 calc R U . . .
C02O C 0.40511(14) 0.10435(13) 0.13163(12) 0.0373(5) Uani 1 1 d . . . . .
H02 H 0.401706 0.139346 0.088912 0.045 Uiso 1 1 calc R U . . .
HC H 0.444180 0.118874 0.164295 0.045 Uiso 1 1 calc R U . . .
C02P C 0.34520(14) 0.54993(15) 0.19485(11) 0.0380(5) Uani 1 1 d . . . . .
H1 H 0.329271 0.505444 0.176322 0.046 Uiso 1 1 calc R U . . .
HD H 0.295478 0.575946 0.227240 0.046 Uiso 1 1 calc R U . . .
C02Q C 0.40447(15) 0.78444(13) 1.05073(11) 0.0384(5) Uani 1 1 d . . . . .
H2 H 0.365558 0.812099 1.086182 0.046 Uiso 1 1 calc R U . . .
C02R C 0.14982(14) 0.82013(14) 0.54469(12) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.139562 0.790567 0.588576 0.047 Uiso 1 1 calc R U . . .
HE H 0.158552 0.784805 0.505781 0.047 Uiso 1 1 calc R U . . .
C02S C 0.07994(17) -0.00262(13) -0.29975(11) 0.0398(5) Uani 1 1 d . . . . .
H4 H 0.016063 0.012571 -0.310111 0.060 Uiso 1 1 calc R U . . .
HF H 0.100667 -0.059230 -0.291607 0.060 Uiso 1 1 calc R U . . .
HG H 0.114601 0.013719 -0.339515 0.060 Uiso 1 1 calc R U . . .
C02T C -0.02882(14) 0.21091(13) -0.13146(11) 0.0360(5) Uani 1 1 d . . . . .
H5 H -0.051741 0.201294 -0.083824 0.054 Uiso 1 1 calc R U . . .
HH H -0.078283 0.223177 -0.163647 0.054 Uiso 1 1 calc R U . . .
HI H -0.002393 0.254780 -0.132352 0.054 Uiso 1 1 calc R U . . .
C02U C 0.26660(14) 0.78421(16) 0.98720(12) 0.0463(6) Uani 1 1 d . . . . .
H6 H 0.249825 0.815300 0.943458 0.069 Uiso 1 1 calc R U . . .
HJ H 0.237081 0.814227 1.027067 0.069 Uiso 1 1 calc R U . . .
HK H 0.247565 0.736389 0.987225 0.069 Uiso 1 1 calc R U . . .
C02V C 0.39224(17) 1.07387(14) 0.68643(12) 0.0433(5) Uani 1 1 d . . . . .
C02W C 0.26918(16) 0.00874(14) -0.09840(13) 0.0435(6) Uani 1 1 d . . . . .
H7 H 0.254537 -0.013620 -0.052528 0.065 Uiso 1 1 calc R U . . .
HL H 0.297596 0.050187 -0.091921 0.065 Uiso 1 1 calc R U . . .
HM H 0.310604 -0.031882 -0.125244 0.065 Uiso 1 1 calc R U . . .
C02X C 0.48474(18) 1.05505(15) 0.69353(13) 0.0496(6) Uani 1 1 d . . . . .
H9 H 0.507956 1.076692 0.729671 0.060 Uiso 1 1 calc R U . . .
C02Y C -0.01654(19) 0.78703(14) 0.38148(13) 0.0489(6) Uani 1 1 d . . . . .
H8 H -0.001176 0.835921 0.366263 0.059 Uiso 1 1 calc R U . . .
HN H -0.020265 0.783512 0.433360 0.059 Uiso 1 1 calc R U . . .
C02Z C 0.32811(19) 1.12906(17) 0.73352(14) 0.0556(7) Uani 1 1 d . . . . .
H10 H 0.356033 1.129190 0.778090 0.083 Uiso 1 1 calc R U . . .
HO H 0.273041 1.112455 0.742259 0.083 Uiso 1 1 calc R U . . .
HP H 0.313373 1.181560 0.710958 0.083 Uiso 1 1 calc R U . . .
C030 C 0.4201(2) 0.99213(15) 0.58786(13) 0.0500(6) Uani 1 1 d . . . . .
H030 H 0.397491 0.970894 0.551136 0.060 Uiso 1 1 calc R U . . .
C031 C 0.44749(17) 0.02148(15) 0.11196(13) 0.0491(6) Uani 1 1 d . . . . .
H03A H 0.444784 -0.014117 0.153464 0.059 Uiso 1 1 calc R U . . .
H03B H 0.511594 0.015209 0.098158 0.059 Uiso 1 1 calc R U . . .
C032 C 0.36104(18) 1.04102(14) 0.63265(13) 0.0460(6) Uani 1 1 d . . . . .
H032 H 0.298221 1.052394 0.626698 0.055 Uiso 1 1 calc R U . . .
C033 C 0.5111(2) 0.97387(15) 0.59575(14) 0.0534(6) Uani 1 1 d . . . . .
H033 H 0.551405 0.939920 0.564983 0.064 Uiso 1 1 calc R U . . .
C034 C 0.06705(17) 0.88803(16) 0.53209(14) 0.0524(6) Uani 1 1 d . . . . .
H03C H 0.076621 0.917412 0.488573 0.079 Uiso 1 1 calc R U . . .
H03D H 0.056605 0.922166 0.571371 0.079 Uiso 1 1 calc R U . . .
H03E H 0.014662 0.868211 0.528221 0.079 Uiso 1 1 calc R U . . .
C035 C 0.40153(19) -0.00133(16) 0.05231(14) 0.0533(6) Uani 1 1 d . . . . .
H03F H 0.399272 0.036408 0.012396 0.080 Uiso 1 1 calc R U . . .
H03G H 0.340275 -0.001929 0.067801 0.080 Uiso 1 1 calc R U . . .
H03H H 0.435353 -0.053188 0.038191 0.080 Uiso 1 1 calc R U . . .
C036 C 0.6087(2) 0.73325(16) 0.41153(14) 0.0527(6) Uani 1 1 d . . . . .
C037 C 0.53530(19) 0.78879(16) 1.12174(14) 0.0558(7) Uani 1 1 d . . . . .
H03I H 0.591723 0.749881 1.132754 0.084 Uiso 1 1 calc R U . . .
H03J H 0.492294 0.791571 1.161807 0.084 Uiso 1 1 calc R U . . .
H03K H 0.546748 0.839695 1.111805 0.084 Uiso 1 1 calc R U . . .
C038 C 0.6292(2) 0.66026(18) 0.30649(16) 0.0641(8) Uani 1 1 d . . . . .
H038 H 0.606922 0.651691 0.263437 0.077 Uiso 1 1 calc R U . . .
C039 C 0.54351(19) 1.00544(16) 0.64898(15) 0.0546(7) Uani 1 1 d . . . . .
H039 H 0.606391 0.993028 0.655012 0.066 Uiso 1 1 calc R U . . .
C03A C -0.13839(18) 0.83616(18) 0.65017(14) 0.0559(7) Uani 1 1 d . . . . .
H03Y H -0.112630 0.802921 0.688751 0.067 Uiso 1 1 calc R U . . .
C03B C -0.15497(17) 0.80387(17) 0.59110(14) 0.0508(6) Uani 1 1 d . . . . .
C03C C 0.5786(2) 0.71861(18) 0.34851(15) 0.0618(8) Uani 1 1 d . . . . .
H03R H 0.521714 0.749277 0.333485 0.074 Uiso 1 1 calc R U . . .
C03D C -0.1943(2) 0.96472(19) 0.59978(15) 0.0650(8) Uani 1 1 d . . . . .
H03Z H -0.206615 1.019427 0.602444 0.078 Uiso 1 1 calc R U . . .
C03E C 0.35593(19) 0.6070(2) 0.13443(14) 0.0687(9) Uani 1 1 d . . . . .
H03L H 0.401338 0.580041 0.100115 0.103 Uiso 1 1 calc R U . . .
H03M H 0.374981 0.649574 0.152319 0.103 Uiso 1 1 calc R U . . .
H03N H 0.298393 0.627960 0.111935 0.103 Uiso 1 1 calc R U . . .
C03F C -0.1581(2) 0.91542(19) 0.65489(15) 0.0626(8) Uani 1 1 d . . . . .
H03 H -0.146596 0.936083 0.696631 0.075 Uiso 1 1 calc R U . . .
C03G C -0.10831(19) 0.79016(17) 0.35422(16) 0.0607(7) Uani 1 1 d . . . . .
H03O H -0.104332 0.790809 0.302906 0.091 Uiso 1 1 calc R U . . .
H03P H -0.152690 0.837338 0.369312 0.091 Uiso 1 1 calc R U . . .
H03Q H -0.126732 0.744327 0.372966 0.091 Uiso 1 1 calc R U . . .
C03H C -0.1944(2) 0.85455(19) 0.53627(15) 0.0623(8) Uani 1 1 d . . . . .
H11 H -0.208946 0.834068 0.495450 0.075 Uiso 1 1 calc R U . . .
C03I C 0.6921(2) 0.6867(2) 0.43095(18) 0.0716(9) Uani 1 1 d . . . . .
H03S H 0.715494 0.694269 0.473850 0.086 Uiso 1 1 calc R U . . .
C03J C -0.2127(2) 0.9335(2) 0.54021(16) 0.0718(9) Uani 1 1 d . . . . .
H12 H -0.238155 0.966957 0.501691 0.086 Uiso 1 1 calc R U . . .
C03K C 0.7085(3) 0.61676(19) 0.32695(18) 0.0735(9) Uani 1 1 d . . . . .
H03T H 0.742502 0.576566 0.298526 0.088 Uiso 1 1 calc R U . . .
C03L C -0.1314(2) 0.71772(19) 0.58522(19) 0.0712(8) Uani 1 1 d . . . . .
H13 H -0.071593 0.699856 0.562346 0.107 Uiso 1 1 calc R U . . .
HQ H -0.175756 0.704761 0.557330 0.107 Uiso 1 1 calc R U . . .
HR H -0.131433 0.692081 0.632141 0.107 Uiso 1 1 calc R U . . .
C03M C 0.7420(3) 0.6287(2) 0.3877(2) 0.0881(11) Uani 1 1 d . . . . .
H03U H 0.799459 0.597658 0.401073 0.106 Uiso 1 1 calc R U . . .
C03N C 0.5537(3) 0.7939(2) 0.45716(19) 0.0882(12) Uani 1 1 d . . . . .
H03V H 0.524984 0.840422 0.428191 0.132 Uiso 1 1 calc R U . . .
H03W H 0.592313 0.807159 0.490223 0.132 Uiso 1 1 calc R U . . .
H03X H 0.507337 0.774215 0.483191 0.132 Uiso 1 1 calc R U . . .
C03Q C 0.3070(7) -0.2689(6) 0.3513(5) 0.076(3) Uani 0.5 1 d D U P A 1
H14 H 0.273415 -0.251179 0.394843 0.114 Uiso 0.5 1 calc R U P A 1
HS H 0.371427 -0.285950 0.359697 0.114 Uiso 0.5 1 calc R U P A 1
HT H 0.287876 -0.312430 0.335308 0.114 Uiso 0.5 1 calc R U P A 1
C03R C 0.2897(2) -0.20584(17) 0.29828(15) 0.0339(9) Uani 0.5 1 d DG U P A 1
C03O C 0.2388(3) -0.20946(19) 0.24184(18) 0.0426(14) Uani 0.5 1 d DG U P A 1
H15 H 0.215430 -0.252814 0.238736 0.051 Uiso 0.5 1 calc R U P A 1
C03S C 0.2222(3) -0.1497(2) 0.18994(16) 0.0500(13) Uani 0.5 1 d DG U P A 1
H16 H 0.187477 -0.152132 0.151363 0.060 Uiso 0.5 1 calc R U P A 1
C03T C 0.2565(3) -0.0862(2) 0.19447(19) 0.067(2) Uani 0.5 1 d DG U P A 1
H17 H 0.245105 -0.045348 0.159002 0.081 Uiso 0.5 1 calc R U P A 1
C03U C 0.3073(3) -0.08260(17) 0.2509(2) 0.0505(12) Uani 0.5 1 d DG U P A 1
H18 H 0.330686 -0.039246 0.254013 0.061 Uiso 0.5 1 calc R U P A 1
C03P C 0.3239(2) -0.1424(2) 0.30281(16) 0.0560(18) Uani 0.5 1 d DG U P A 1
H19 H 0.358640 -0.139928 0.341387 0.067 Uiso 0.5 1 calc R U P A 1
C1 C 0.2327(15) -0.1019(12) 0.1827(10) 0.256(10) Uani 0.5 1 d D U P B 2
H1A H 0.166849 -0.084769 0.183893 0.384 Uiso 0.5 1 calc R U P B 2
H1B H 0.255136 -0.122741 0.137101 0.384 Uiso 0.5 1 calc R U P B 2
H1C H 0.256137 -0.057675 0.190009 0.384 Uiso 0.5 1 calc R U P B 2
C5 C 0.2968(5) -0.1271(3) 0.2866(4) 0.114(4) Uani 0.5 1 d DG U P B 2
H5A H 0.297780 -0.074184 0.281193 0.137 Uiso 0.5 1 calc R U P B 2
C03V C 0.3313(5) -0.1721(4) 0.3459(4) 0.123(3) Uani 0.5 1 d DG U P B 2
H20 H 0.355937 -0.150049 0.380938 0.147 Uiso 0.5 1 calc R U P B 2
C6 C 0.3299(5) -0.2495(4) 0.3539(3) 0.083(4) Uani 0.5 1 d DG U P B 2
H6A H 0.353525 -0.280288 0.394349 0.099 Uiso 0.5 1 calc R U P B 2
C4 C 0.2939(4) -0.2818(3) 0.3026(3) 0.079(2) Uani 0.5 1 d DG U P B 2
H4A H 0.292957 -0.334662 0.308015 0.095 Uiso 0.5 1 calc R U P B 2
C2 C 0.2594(4) -0.2367(4) 0.2433(3) 0.107(4) Uani 0.5 1 d DG U P B 2
H2A H 0.234800 -0.258799 0.208270 0.129 Uiso 0.5 1 calc R U P B 2
C3 C 0.2608(4) -0.1594(4) 0.2354(3) 0.094(3) Uani 0.5 1 d DG U P B 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
C001 0.0199(9) 0.0259(9) 0.0159(8) -0.0016(7) -0.0009(6) -0.0074(7)
C002 0.0188(8) 0.0237(9) 0.0167(8) -0.0010(7) -0.0006(6) -0.0083(7)
C003 0.0222(9) 0.0250(9) 0.0186(8) -0.0014(7) -0.0037(7) -0.0097(7)
C004 0.0195(9) 0.0265(9) 0.0175(8) -0.0017(7) -0.0013(7) -0.0073(7)
C005 0.0140(8) 0.0245(9) 0.0199(8) -0.0032(7) -0.0008(6) -0.0043(7)
C006 0.0136(8) 0.0241(9) 0.0211(9) -0.0026(7) -0.0026(6) -0.0044(7)
C007 0.0141(8) 0.0248(9) 0.0209(9) -0.0024(7) -0.0029(6) -0.0052(7)
C008 0.0160(8) 0.0219(9) 0.0212(9) -0.0038(7) -0.0004(7) -0.0038(7)
C009 0.0142(8) 0.0245(9) 0.0197(8) -0.0043(7) -0.0020(6) -0.0056(7)
C00A 0.0196(9) 0.0253(9) 0.0190(8) -0.0014(7) -0.0026(7) -0.0072(7)
C00B 0.0218(9) 0.0237(9) 0.0147(8) -0.0005(7) -0.0033(7) -0.0052(7)
C00C 0.0207(9) 0.0249(9) 0.0180(8) -0.0024(7) 0.0000(7) -0.0099(7)
C00D 0.0203(9) 0.0274(10) 0.0229(9) 0.0000(7) -0.0033(7) -0.0088(7)
C00E 0.0214(9) 0.0272(9) 0.0159(8) -0.0020(7) -0.0022(7) -0.0088(7)
C00F 0.0214(9) 0.0234(9) 0.0180(8) 0.0001(7) -0.0025(7) -0.0074(7)
C00G 0.0168(8) 0.0252(9) 0.0228(9) -0.0044(7) -0.0022(7) -0.0048(7)
C00H 0.0188(9) 0.0258(9) 0.0227(9) -0.0011(7) -0.0012(7) -0.0072(7)
C00I 0.0181(8) 0.0250(9) 0.0173(8) -0.0018(7) 0.0000(6) -0.0071(7)
C00J 0.0174(8) 0.0251(9) 0.0206(9) -0.0043(7) -0.0022(7) -0.0043(7)
C00K 0.0205(9) 0.0245(9) 0.0206(9) -0.0013(7) -0.0021(7) -0.0057(7)
C00L 0.0161(8) 0.0275(9) 0.0177(8) -0.0043(7) -0.0008(6) -0.0062(7)
C00M 0.0224(9) 0.0257(9) 0.0199(8) -0.0014(7) -0.0031(7) -0.0080(7)
C00N 0.0230(9) 0.0284(10) 0.0186(8) -0.0054(7) -0.0017(7) -0.0055(7)
C00O 0.0193(9) 0.0246(9) 0.0163(8) -0.0001(7) -0.0001(6) -0.0086(7)
C00P 0.0195(9) 0.0255(9) 0.0176(8) -0.0031(7) 0.0000(7) -0.0076(7)
C00Q 0.0211(9) 0.0236(9) 0.0189(8) -0.0020(7) -0.0031(7) -0.0069(7)
C00R 0.0258(10) 0.0236(9) 0.0323(10) -0.0055(8) -0.0054(8) -0.0073(8)
C00S 0.0156(8) 0.0244(9) 0.0207(9) -0.0041(7) -0.0021(7) -0.0038(7)
C00T 0.0210(9) 0.0281(10) 0.0191(8) -0.0024(7) 0.0004(7) -0.0071(7)
C00U 0.0186(8) 0.0251(9) 0.0168(8) -0.0012(7) -0.0018(6) -0.0087(7)
C00V 0.0188(9) 0.0244(9) 0.0182(8) -0.0013(7) -0.0014(7) -0.0075(7)
C00W 0.0153(8) 0.0332(10) 0.0199(9) -0.0026(7) -0.0004(7) -0.0074(7)
C00X 0.0206(9) 0.0253(9) 0.0180(8) -0.0022(7) -0.0017(7) -0.0081(7)
C00Y 0.0152(8) 0.0297(10) 0.0189(8) -0.0027(7) 0.0006(6) -0.0069(7)
C00Z 0.0209(9) 0.0273(10) 0.0183(8) -0.0039(7) 0.0004(7) -0.0087(7)
C010 0.0200(9) 0.0237(9) 0.0182(8) -0.0006(7) -0.0025(7) -0.0076(7)
C011 0.0163(8) 0.0271(9) 0.0182(8) -0.0027(7) -0.0018(6) -0.0062(7)
C012 0.0251(10) 0.0308(10) 0.0243(9) 0.0014(8) -0.0070(7) -0.0096(8)
C013 0.0219(9) 0.0234(9) 0.0177(8) 0.0009(7) -0.0036(7) -0.0079(7)
C014 0.0195(9) 0.0294(10) 0.0218(9) -0.0014(7) -0.0051(7) -0.0045(7)
C015 0.0213(9) 0.0246(9) 0.0174(8) -0.0009(7) -0.0032(7) -0.0055(7)
C016 0.0186(9) 0.0242(9) 0.0229(9) -0.0030(7) -0.0026(7) -0.0055(7)
C017 0.0208(9) 0.0256(9) 0.0244(9) -0.0049(7) -0.0017(7) -0.0032(7)
C018 0.0204(9) 0.0265(9) 0.0191(9) -0.0024(7) -0.0021(7) -0.0084(7)
C019 0.0208(9) 0.0232(9) 0.0201(8) -0.0011(7) -0.0008(7) -0.0071(7)
C01A 0.0146(8) 0.0315(10) 0.0213(9) -0.0055(7) -0.0009(7) -0.0052(7)
C01B 0.0258(9) 0.0314(10) 0.0213(9) -0.0036(7) -0.0019(7) -0.0120(8)
C01C 0.0237(9) 0.0318(10) 0.0198(9) -0.0031(7) -0.0043(7) -0.0093(8)
C01D 0.0219(9) 0.0231(9) 0.0177(8) -0.0002(7) -0.0024(7) -0.0065(7)
C01E 0.0208(9) 0.0283(10) 0.0183(8) -0.0025(7) -0.0019(7) -0.0090(7)
C01F 0.0178(8) 0.0254(9) 0.0201(9) -0.0021(7) -0.0013(7) -0.0060(7)
C01G 0.0196(9) 0.0257(9) 0.0181(8) -0.0017(7) -0.0027(7) -0.0078(7)
C01H 0.0211(9) 0.0248(9) 0.0229(9) -0.0045(7) -0.0024(7) -0.0059(7)
C01I 0.0197(9) 0.0319(10) 0.0225(9) -0.0025(7) -0.0014(7) -0.0099(7)
C01J 0.0205(9) 0.0233(9) 0.0175(8) -0.0034(7) -0.0015(7) -0.0062(7)
C01K 0.0260(10) 0.0257(10) 0.0251(9) 0.0000(7) -0.0054(7) -0.0069(8)
C01L 0.0224(9) 0.0293(10) 0.0185(9) -0.0003(7) 0.0008(7) -0.0057(7)
C01M 0.0245(9) 0.0358(10) 0.0195(9) -0.0054(7) -0.0036(7) -0.0136(8)
C01N 0.0272(10) 0.0236(9) 0.0249(9) -0.0031(7) -0.0072(7) -0.0053(8)
C01O 0.0441(12) 0.0323(11) 0.0205(9) -0.0042(8) 0.0018(8) -0.0200(9)
C01P 0.0278(10) 0.0245(10) 0.0260(9) -0.0029(7) -0.0064(8) -0.0037(8)
C01Q 0.0204(9) 0.0340(10) 0.0161(8) -0.0037(7) -0.0024(7) -0.0112(8)
C01R 0.0262(10) 0.0296(10) 0.0220(9) -0.0050(7) -0.0075(7) -0.0074(8)
C01S 0.0241(9) 0.0270(10) 0.0228(9) -0.0031(7) -0.0042(7) -0.0093(8)
C01T 0.0311(10) 0.0309(10) 0.0206(9) -0.0023(7) -0.0014(7) -0.0129(8)
C01U 0.0143(8) 0.0277(9) 0.0226(9) -0.0065(7) -0.0022(7) -0.0043(7)
C01V 0.0239(9) 0.0358(11) 0.0195(9) -0.0033(7) 0.0012(7) -0.0135(8)
C01W 0.0290(10) 0.0264(10) 0.0206(9) -0.0032(7) -0.0004(7) -0.0121(8)
C01X 0.0294(10) 0.0299(10) 0.0258(10) -0.0008(8) -0.0120(8) -0.0029(8)
C01Y 0.0217(9) 0.0322(10) 0.0286(10) 0.0025(8) -0.0015(7) -0.0117(8)
C01Z 0.0227(9) 0.0318(10) 0.0198(9) -0.0066(7) -0.0032(7) -0.0045(8)
C020 0.0212(9) 0.0263(10) 0.0282(10) -0.0087(8) -0.0059(7) -0.0058(7)
C021 0.0186(9) 0.0327(10) 0.0242(9) -0.0095(8) -0.0010(7) -0.0067(7)
C022 0.0244(9) 0.0406(11) 0.0229(9) -0.0037(8) -0.0017(7) -0.0181(8)
C023 0.0204(9) 0.0393(11) 0.0213(9) -0.0056(8) -0.0012(7) -0.0088(8)
C024 0.0254(10) 0.0258(10) 0.0400(11) -0.0002(8) -0.0038(8) -0.0071(8)
C025 0.0415(12) 0.0353(11) 0.0270(10) -0.0034(8) -0.0076(8) -0.0216(9)
C026 0.0213(9) 0.0392(11) 0.0256(10) 0.0081(8) -0.0034(7) -0.0110(8)
C027 0.0366(11) 0.0355(11) 0.0216(9) -0.0009(8) -0.0054(8) -0.0158(9)
C028 0.0283(10) 0.0268(10) 0.0215(9) -0.0014(7) -0.0015(7) -0.0108(8)
C029 0.0206(9) 0.0402(11) 0.0197(9) 0.0005(8) -0.0033(7) -0.0108(8)
C02A 0.0424(12) 0.0421(12) 0.0234(10) 0.0029(8) -0.0028(8) -0.0246(10)
C02B 0.0281(10) 0.0406(12) 0.0267(10) -0.0089(8) -0.0039(8) -0.0072(9)
C02C 0.0351(11) 0.0286(10) 0.0285(10) -0.0066(8) -0.0012(8) -0.0107(8)
C02D 0.0246(10) 0.0455(12) 0.0196(9) -0.0072(8) 0.0031(7) -0.0120(9)
C02E 0.0387(12) 0.0286(11) 0.0371(11) 0.0001(9) -0.0089(9) -0.0050(9)
C02F 0.0268(10) 0.0352(11) 0.0270(10) -0.0033(8) 0.0003(8) -0.0060(8)
C02G 0.0415(12) 0.0278(10) 0.0297(10) -0.0100(8) 0.0031(9) -0.0117(9)
C02H 0.0364(11) 0.0306(10) 0.0249(10) 0.0008(8) -0.0081(8) -0.0063(9)
C02I 0.0285(10) 0.0338(11) 0.0342(11) -0.0003(8) -0.0142(8) -0.0090(8)
C02J 0.0189(9) 0.0475(12) 0.0304(10) -0.0029(9) -0.0038(8) -0.0072(9)
C02K 0.0416(12) 0.0358(11) 0.0327(11) -0.0059(9) -0.0173(9) -0.0069(9)
C02L 0.0505(13) 0.0416(12) 0.0309(11) 0.0024(9) -0.0082(9) -0.0312(11)
C02M 0.0369(11) 0.0315(11) 0.0302(10) -0.0055(8) -0.0024(8) -0.0064(9)
C02N 0.0313(11) 0.0348(11) 0.0366(11) -0.0066(9) -0.0043(9) -0.0109(9)
C02O 0.0260(10) 0.0428(12) 0.0429(12) -0.0172(10) -0.0047(9) -0.0045(9)
C02P 0.0314(11) 0.0593(14) 0.0236(10) 0.0012(9) -0.0023(8) -0.0134(10)
C02Q 0.0379(12) 0.0455(13) 0.0300(11) -0.0159(9) -0.0071(9) -0.0038(10)
C02R 0.0317(11) 0.0449(13) 0.0397(12) -0.0026(10) -0.0076(9) -0.0071(10)
C02S 0.0592(15) 0.0415(12) 0.0257(10) -0.0102(9) -0.0007(10) -0.0237(11)
C02T 0.0325(11) 0.0424(12) 0.0325(11) -0.0096(9) -0.0099(9) -0.0056(9)
C02U 0.0264(11) 0.0723(17) 0.0378(12) -0.0262(12) -0.0011(9) -0.0036(11)
C02V 0.0518(14) 0.0447(13) 0.0359(12) 0.0057(10) -0.0019(10) -0.0194(11)
C02W 0.0413(13) 0.0378(12) 0.0473(13) -0.0167(10) -0.0094(10) 0.0010(10)
C02X 0.0572(16) 0.0531(15) 0.0414(13) 0.0078(11) -0.0119(11) -0.0203(12)
C02Y 0.0690(17) 0.0311(12) 0.0368(12) -0.0018(10) 0.0016(11) 0.0019(11)
C02Z 0.0605(17) 0.0627(17) 0.0497(15) -0.0122(13) 0.0113(12) -0.0274(14)
C030 0.0709(18) 0.0412(13) 0.0406(13) 0.0041(10) -0.0065(12) -0.0206(12)
C031 0.0466(14) 0.0501(14) 0.0370(12) -0.0113(11) -0.0076(10) 0.0130(11)
C032 0.0521(15) 0.0441(13) 0.0448(13) 0.0055(11) -0.0069(11) -0.0188(11)
C033 0.0666(18) 0.0373(13) 0.0518(15) 0.0061(11) 0.0055(13) -0.0104(12)
C034 0.0405(13) 0.0578(16) 0.0534(15) -0.0130(12) -0.0155(11) 0.0013(12)
C035 0.0583(16) 0.0498(15) 0.0495(14) -0.0222(12) 0.0025(12) -0.0071(12)
C036 0.0634(17) 0.0485(15) 0.0504(15) 0.0099(12) 0.0037(13) -0.0268(13)
C037 0.0587(16) 0.0574(16) 0.0496(15) -0.0207(12) -0.0305(13) -0.0030(13)
C038 0.091(2) 0.0610(18) 0.0485(16) 0.0017(14) -0.0027(15) -0.0364(18)
C039 0.0479(15) 0.0498(15) 0.0610(17) 0.0130(13) -0.0048(12) -0.0079(12)
C03A 0.0508(15) 0.0717(19) 0.0432(14) 0.0073(13) -0.0126(12) -0.0137(13)
C03B 0.0359(13) 0.0652(17) 0.0490(14) -0.0007(12) 0.0045(11) -0.0118(12)
C03C 0.0610(17) 0.0677(19) 0.0587(17) 0.0240(14) -0.0079(14) -0.0268(15)
C03D 0.072(2) 0.0647(19) 0.0506(16) -0.0024(14) -0.0058(14) -0.0056(15)
C03E 0.0462(15) 0.118(3) 0.0374(14) 0.0317(15) -0.0069(11) -0.0233(16)
C03F 0.0697(19) 0.075(2) 0.0411(14) -0.0022(13) -0.0115(13) -0.0153(15)
C03G 0.0505(16) 0.0538(16) 0.0604(17) 0.0083(13) 0.0063(13) 0.0101(12)
C03H 0.0647(18) 0.073(2) 0.0451(15) -0.0051(13) -0.0145(13) -0.0083(15)
C03I 0.082(2) 0.072(2) 0.071(2) 0.0156(16) -0.0230(17) -0.0397(19)
C03J 0.085(2) 0.070(2) 0.0496(16) 0.0030(14) -0.0229(15) 0.0001(17)
C03K 0.102(3) 0.0489(17) 0.068(2) -0.0017(15) -0.0042(19) -0.0179(18)
C03L 0.0643(19) 0.069(2) 0.078(2) -0.0029(16) 0.0106(16) -0.0178(16)
C03M 0.077(2) 0.056(2) 0.122(3) 0.009(2) -0.013(2) -0.0052(17)
C03N 0.123(3) 0.076(2) 0.069(2) -0.0095(18) 0.041(2) -0.040(2)
C03Q 0.067(5) 0.086(5) 0.072(5) 0.015(4) -0.045(4) -0.011(4)
C03R 0.031(2) 0.032(2) 0.035(2) 0.0067(17) 0.0003(17) -0.0041(17)
C03O 0.041(3) 0.043(3) 0.056(3) -0.017(2) 0.001(2) -0.027(3)
C03S 0.036(3) 0.090(4) 0.029(2) -0.006(3) -0.004(2) -0.026(3)
C03T 0.050(3) 0.043(3) 0.085(4) 0.028(3) 0.025(3) 0.014(3)
C03U 0.042(3) 0.033(2) 0.078(4) -0.002(2) 0.000(3) -0.015(2)
C03P 0.053(3) 0.080(4) 0.039(3) -0.022(3) 0.000(3) -0.021(3)
C1 0.226(16) 0.254(17) 0.239(16) 0.047(14) 0.116(13) -0.026(14)
C5 0.101(7) 0.113(7) 0.146(8) -0.003(6) -0.006(6) -0.062(6)
C03V 0.136(7) 0.099(6) 0.134(7) 0.007(6) -0.001(6) -0.038(5)
C6 0.073(6) 0.075(5) 0.089(6) -0.023(4) -0.003(4) 0.000(4)
C4 0.076(4) 0.081(4) 0.067(4) -0.016(3) -0.018(3) 0.008(3)
C2 0.093(6) 0.118(7) 0.084(6) -0.031(5) 0.012(4) 0.019(5)
C3 0.081(5) 0.094(5) 0.065(4) 0.031(4) 0.033(4) 0.029(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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C004 1.414(3) . ?
C001 C00B 1.464(2) . ?
C001 C00O 1.406(2) . ?
C002 C00E 1.414(2) . ?
C002 C00O 1.434(2) . ?
C002 C00U 1.424(2) . ?
C003 H003 0.9500 . ?
C003 C00D 1.361(3) . ?
C003 C013 1.428(2) . ?
C004 C00V 1.431(2) . ?
C004 C01R 1.423(2) . ?
C005 C006 1.442(2) . ?
C005 C008 1.400(2) . ?
C005 C00J 1.435(2) . ?
C006 C007 1.468(2) . ?
C006 C00H 1.382(3) . ?
C007 C009 1.378(2) . ?
C007 C01G 1.512(2) . ?
C008 C00I 1.472(2) . ?
C008 C016 1.416(2) . ?
C009 C00I 1.470(2) . ?
C009 C00U 1.472(2) . ?
C00A C010 1.411(2) . ?
C00A C018 1.429(2) . ?
C00A C01E 1.440(2) . ?
C00B C00C 1.466(2) . ?
C00B C015 1.375(3) . ?
C00C C00Q 1.469(2) . ?
C00C C00Z 1.370(3) . ?
C00D H00D 0.9500 . ?
C00D C00T 1.407(2) . ?
C00E H00E 0.9500 . ?
C00E C014 1.366(3) . ?
C00F C00Q 1.413(2) . ?
C00F C013 1.434(2) . ?
C00F C01D 1.441(2) . ?
C00G C00S 1.445(3) . ?
C00G C01F 1.463(2) . ?
C00G C01K 1.381(3) . ?
C00H H00H 0.9500 . ?
C00H C01L 1.411(2) . ?
C00I C019 1.377(2) . ?
C00J C00N 1.428(3) . ?
C00J C01H 1.406(3) . ?
C00K C00V 1.441(3) . ?
C00K C019 1.458(2) . ?
C00K C01P 1.382(3) . ?
C00L C00S 1.402(3) . ?
C00L C00Y 1.418(3) . ?
C00L C01J 1.465(2) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C01G 1.539(2) . ?
C00M C024 1.519(3) . ?
C00N H00N 0.9500 . ?
C00N C01L 1.366(3) . ?
C00O C00P 1.441(2) . ?
C00P C00Z 1.470(2) . ?
C00P C017 1.383(2) . ?
C00Q C018 1.415(2) . ?
C00R H00R 0.9500 . ?
C00R C01K 1.409(3) . ?
C00R C020 1.361(3) . ?
C00S C01U 1.435(2) . ?
C00T H00T 0.9500 . ?
C00T C01D 1.384(3) . ?
C00U C00V 1.410(2) . ?
C00W C00Y 1.434(2) . ?
C00W C01A 1.410(3) . ?
C00W C029 1.429(3) . ?
C00X C01E 1.462(2) . ?
C00X C01J 1.375(3) . ?
C00X C01Q 1.514(2) . ?
C00Y C01I 1.425(3) . ?
C00Z C01Z 1.513(2) . ?
C010 C011 1.466(2) . ?
C010 C013 1.414(2) . ?
C011 C01F 1.377(3) . ?
C011 C01J 1.465(2) . ?
C012 C01C 1.398(3) . ?
C012 C02I 1.393(3) . ?
C012 C02J 1.502(3) . ?
C014 H014 0.9500 . ?
C014 C017 1.408(2) . ?
C015 C01D 1.464(2) . ?
C015 C021 1.511(2) . ?
C016 C01B 1.421(3) . ?
C016 C01S 1.438(2) . ?
C017 H017 0.9500 . ?
C018 C01M 1.425(3) . ?
C019 C01N 1.513(3) . ?
C01A C01C 1.499(2) . ?
C01A C01U 1.405(3) . ?
C01B H01B 0.9500 . ?
C01B C02A 1.363(3) . ?
C01C C02B 1.400(3) . ?
C01E C01V 1.385(3) . ?
C01F C028 1.515(2) . ?
C01G H01A 0.9900 . ?
C01G H01C 0.9900 . ?
C01H C01S 1.409(3) . ?
C01H C01W 1.500(2) . ?
C01I H01I 0.9500 . ?
C01I C01Y 1.367(3) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C022 1.359(3) . ?
C01N H01D 0.9900 . ?
C01N H01E 0.9900 . ?
C01N C02O 1.531(3) . ?
C01O C027 1.386(3) . ?
C01O C02G 1.386(3) . ?
C01O C02S 1.513(3) . ?
C01P H01P 0.9500 . ?
C01P C01X 1.403(3) . ?
C01Q H01F 0.9900 . ?
C01Q H01G 0.9900 . ?
C01Q C023 1.545(3) . ?
C01R H01R 0.9500 . ?
C01R C01X 1.364(3) . ?
C01S C025 1.430(3) . ?
C01T C01W 1.402(3) . ?
C01T C027 1.394(3) . ?
C01T C02T 1.509(3) . ?
C01U C020 1.426(3) . ?
C01V H01V 0.9500 . ?
C01V C022 1.407(2) . ?
C01W C02C 1.406(3) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C026 1.415(3) . ?
C01Z H01H 0.9900 . ?
C01Z H01J 0.9900 . ?
C01Z C02M 1.528(3) . ?
C020 H020 0.9500 . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C021 C02D 1.538(3) . ?
C022 H022 0.9500 . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C023 C02F 1.529(3) . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C024 C02E 1.514(3) . ?
C025 H025 0.9500 . ?
C025 C02L 1.356(3) . ?
C026 H026 0.9500 . ?
C026 C029 1.362(3) . ?
C027 H027 0.9500 . ?
C028 H02G 0.9900 . ?
C028 H02H 0.9900 . ?
C028 C02H 1.540(3) . ?
C029 H029 0.9500 . ?
C02A H02I 0.9500 . ?
C02A C02L 1.411(3) . ?
C02B C02Q 1.392(3) . ?
C02B C02U 1.508(3) . ?
C02C C02G 1.394(3) . ?
C02C C02W 1.504(3) . ?
C02D H02J 0.9900 . ?
C02D H02K 0.9900 . ?
C02D C02P 1.523(3) . ?
C02E H02L 0.9800 . ?
C02E H02M 0.9800 . ?
C02E H02N 0.9800 . ?
C02F H02O 0.9900 . ?
C02F H02P 0.9900 . ?
C02F C02N 1.527(3) . ?
C02G H02Q 0.9500 . ?
C02H H02R 0.9900 . ?
C02H H02S 0.9900 . ?
C02H C02R 1.521(3) . ?
C02I H02T 0.9500 . ?
C02I C02K 1.382(3) . ?
C02J H02U 0.9800 . ?
C02J H02V 0.9800 . ?
C02J H02W 0.9800 . ?
C02K C02Q 1.390(3) . ?
C02K C037 1.517(3) . ?
C02L H02X 0.9500 . ?
C02M H02Y 0.9900 . ?
C02M H 0.9900 . ?
C02M C02Y 1.529(3) . ?
C02N H02Z 0.9800 . ?
C02N HA 0.9800 . ?
C02N HB 0.9800 . ?
C02O H02 0.9900 . ?
C02O HC 0.9900 . ?
C02O C031 1.513(3) . ?
C02P H1 0.9900 . ?
C02P HD 0.9900 . ?
C02P C03E 1.522(3) . ?
C02Q H2 0.9500 . ?
C02R H3 0.9900 . ?
C02R HE 0.9900 . ?
C02R C034 1.523(3) . ?
C02S H4 0.9800 . ?
C02S HF 0.9800 . ?
C02S HG 0.9800 . ?
C02T H5 0.9800 . ?
C02T HH 0.9800 . ?
C02T HI 0.9800 . ?
C02U H6 0.9800 . ?
C02U HJ 0.9800 . ?
C02U HK 0.9800 . ?
C02V C02X 1.392(4) . ?
C02V C02Z 1.501(4) . ?
C02V C032 1.393(3) . ?
C02W H7 0.9800 . ?
C02W HL 0.9800 . ?
C02W HM 0.9800 . ?
C02X H9 0.9500 . ?
C02X C039 1.383(4) . ?
C02Y H8 0.9900 . ?
C02Y HN 0.9900 . ?
C02Y C03G 1.529(4) . ?
C02Z H10 0.9800 . ?
C02Z HO 0.9800 . ?
C02Z HP 0.9800 . ?
C030 H030 0.9500 . ?
C030 C032 1.382(4) . ?
C030 C033 1.372(4) . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C035 1.517(3) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C039 1.381(4) . ?
C034 H03C 0.9800 . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C035 H03F 0.9800 . ?
C035 H03G 0.9800 . ?
C035 H03H 0.9800 . ?
C036 C03C 1.386(4) . ?
C036 C03I 1.386(4) . ?
C036 C03N 1.484(4) . ?
C037 H03I 0.9800 . ?
C037 H03J 0.9800 . ?
C037 H03K 0.9800 . ?
C038 H038 0.9500 . ?
C038 C03C 1.394(5) . ?
C038 C03K 1.327(5) . ?
C039 H039 0.9500 . ?
C03A H03Y 0.9500 . ?
C03A C03B 1.374(4) . ?
C03A C03F 1.376(4) . ?
C03B C03H 1.392(4) . ?
C03B C03L 1.496(4) . ?
C03C H03R 0.9500 . ?
C03D H03Z 0.9500 . ?
C03D C03F 1.370(4) . ?
C03D C03J 1.382(4) . ?
C03E H03L 0.9800 . ?
C03E H03M 0.9800 . ?
C03E H03N 0.9800 . ?
C03F H03 0.9500 . ?
C03G H03O 0.9800 . ?
C03G H03P 0.9800 . ?
C03G H03Q 0.9800 . ?
C03H H11 0.9500 . ?
C03H C03J 1.370(4) . ?
C03I H03S 0.9500 . ?
C03I C03M 1.401(5) . ?
C03J H12 0.9500 . ?
C03K H03T 0.9500 . ?
C03K C03M 1.355(5) . ?
C03L H13 0.9800 . ?
C03L HQ 0.9800 . ?
C03L HR 0.9800 . ?
C03M H03U 0.9500 . ?
C03N H03V 0.9800 . ?
C03N H03W 0.9800 . ?
C03N H03X 0.9800 . ?
C03Q H14 0.9800 . ?
C03Q HS 0.9800 . ?
C03Q HT 0.9800 . ?
C03Q C03R 1.444(8) . ?
C03R C03O 1.3900 . ?
C03R C03P 1.3900 . ?
C03O H15 0.9500 . ?
C03O C03S 1.3900 . ?
C03S H16 0.9500 . ?
C03S C03T 1.3900 . ?
C03T H17 0.9500 . ?
C03T C03U 1.3900 . ?
C03U H18 0.9500 . ?
C03U C03P 1.3900 . ?
C03P H19 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.388(14) . ?
C5 H5A 0.9500 . ?
C5 C03V 1.3900 . ?
C5 C3 1.3900 . ?
C03V H20 0.9500 . ?
C03V C6 1.3900 . ?
C6 H6A 0.9500 . ?
C6 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C3 1.3900 . ?

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
C004 C001 C00B 123.75(15) . . ?
C00O C001 C004 119.01(15) . . ?
C00O C001 C00B 117.16(15) . . ?
C00E C002 C00O 118.60(15) . . ?
C00E C002 C00U 122.49(15) . . ?
C00U C002 C00O 118.87(15) . . ?
C00D C003 H003 119.4 . . ?
C00D C003 C013 121.16(16) . . ?
C013 C003 H003 119.4 . . ?
C001 C004 C00V 118.97(15) . . ?
C001 C004 C01R 122.18(15) . . ?
C01R C004 C00V 118.81(16) . . ?
C008 C005 C006 119.82(15) . . ?
C008 C005 C00J 120.29(16) . . ?
C00J C005 C006 119.89(16) . . ?
C005 C006 C007 119.00(15) . . ?
C00H C006 C005 118.20(15) . . ?
C00H C006 C007 122.71(16) . . ?
C006 C007 C01G 117.15(15) . . ?
C009 C007 C006 118.92(16) . . ?
C009 C007 C01G 123.20(15) . . ?
C005 C008 C00I 116.90(15) . . ?
C005 C008 C016 119.23(15) . . ?
C016 C008 C00I 123.85(16) . . ?
C007 C009 C00I 118.82(15) . . ?
C007 C009 C00U 124.80(16) . . ?
C00I C009 C00U 115.00(15) . . ?
C010 C00A C018 119.96(16) . . ?
C010 C00A C01E 120.12(15) . . ?
C018 C00A C01E 119.92(15) . . ?
C001 C00B C00C 114.91(15) . . ?
C015 C00B C001 124.91(16) . . ?
C015 C00B C00C 119.48(15) . . ?
C00B C00C C00Q 114.35(15) . . ?
C00Z C00C C00B 118.86(15) . . ?
C00Z C00C C00Q 126.25(16) . . ?
C003 C00D H00D 119.5 . . ?
C003 C00D C00T 120.91(16) . . ?
C00T C00D H00D 119.5 . . ?
C002 C00E H00E 119.7 . . ?
C014 C00E C002 120.58(15) . . ?
C014 C00E H00E 119.7 . . ?
C00Q C00F C013 119.85(16) . . ?
C00Q C00F C01D 119.94(15) . . ?
C013 C00F C01D 120.21(15) . . ?
C00S C00G C01F 119.14(15) . . ?
C01K C00G C00S 118.03(16) . . ?
C01K C00G C01F 122.53(17) . . ?
C006 C00H H00H 119.3 . . ?
C006 C00H C01L 121.47(17) . . ?
C01L C00H H00H 119.3 . . ?
C009 C00I C008 115.36(15) . . ?
C019 C00I C008 124.30(16) . . ?
C019 C00I C009 119.23(15) . . ?
C00N C00J C005 118.15(16) . . ?
C01H C00J C005 119.70(16) . . ?
C01H C00J C00N 122.15(16) . . ?
C00V C00K C019 118.77(15) . . ?
C01P C00K C00V 118.33(16) . . ?
C01P C00K C019 122.76(16) . . ?
C00S C00L C00Y 119.74(15) . . ?
C00S C00L C01J 117.01(16) . . ?
C00Y C00L C01J 123.19(16) . . ?
H00A C00M H00B 107.9 . . ?
C01G C00M H00A 109.3 . . ?
C01G C00M H00B 109.3 . . ?
C024 C00M H00A 109.3 . . ?
C024 C00M H00B 109.3 . . ?
C024 C00M C01G 111.82(14) . . ?
C00J C00N H00N 119.8 . . ?
C01L C00N C00J 120.49(16) . . ?
C01L C00N H00N 119.8 . . ?
C001 C00O C002 119.97(16) . . ?
C001 C00O C00P 119.88(15) . . ?
C002 C00O C00P 120.15(15) . . ?
C00O C00P C00Z 118.29(15) . . ?
C017 C00P C00O 118.10(15) . . ?
C017 C00P C00Z 123.25(16) . . ?
C00F C00Q C00C 117.16(15) . . ?
C00F C00Q C018 118.65(15) . . ?
C018 C00Q C00C 123.98(15) . . ?
C01K C00R H00R 119.5 . . ?
C020 C00R H00R 119.5 . . ?
C020 C00R C01K 121.10(17) . . ?
C00L C00S C00G 119.96(15) . . ?
C00L C00S C01U 119.80(16) . . ?
C01U C00S C00G 120.24(16) . . ?
C00D C00T H00T 119.3 . . ?
C01D C00T C00D 121.32(16) . . ?
C01D C00T H00T 119.3 . . ?
C002 C00U C009 124.16(15) . . ?
C00V C00U C002 118.45(15) . . ?
C00V C00U C009 117.38(15) . . ?
C004 C00V C00K 119.67(15) . . ?
C00U C00V C004 120.14(16) . . ?
C00U C00V C00K 120.17(15) . . ?
C01A C00W C00Y 119.90(16) . . ?
C01A C00W C029 121.57(16) . . ?
C029 C00W C00Y 118.49(17) . . ?
C01E C00X C01Q 118.23(15) . . ?
C01J C00X C01E 119.13(15) . . ?
C01J C00X C01Q 121.80(15) . . ?
C00L C00Y C00W 119.29(16) . . ?
C00L C00Y C01I 122.53(15) . . ?
C01I C00Y C00W 117.99(16) . . ?
C00C C00Z C00P 119.58(16) . . ?
C00C C00Z C01Z 122.86(15) . . ?
C00P C00Z C01Z 117.33(15) . . ?
C00A C010 C011 117.11(15) . . ?
C00A C010 C013 119.11(15) . . ?
C013 C010 C011 123.59(15) . . ?
C01F C011 C010 125.84(16) . . ?
C01F C011 C01J 117.89(15) . . ?
C01J C011 C010 115.39(15) . . ?
C01C C012 C02J 120.21(16) . . ?
C02I C012 C01C 119.28(18) . . ?
C02I C012 C02J 120.51(17) . . ?
C003 C013 C00F 117.79(16) . . ?
C010 C013 C003 122.89(15) . . ?
C010 C013 C00F 119.25(15) . . ?
C00E C014 H014 119.5 . . ?
C00E C014 C017 121.09(16) . . ?
C017 C014 H014 119.5 . . ?
C00B C015 C01D 118.99(16) . . ?
C00B C015 C021 122.07(15) . . ?
C01D C015 C021 118.37(15) . . ?
C008 C016 C01B 122.25(16) . . ?
C008 C016 C01S 119.22(16) . . ?
C01B C016 C01S 118.47(16) . . ?
C00P C017 C014 121.42(16) . . ?
C00P C017 H017 119.3 . . ?
C014 C017 H017 119.3 . . ?
C00Q C018 C00A 119.49(15) . . ?
C00Q C018 C01M 122.17(15) . . ?
C01M C018 C00A 118.26(16) . . ?
C00I C019 C00K 120.08(16) . . ?
C00I C019 C01N 122.07(15) . . ?
C00K C019 C01N 117.16(15) . . ?
C00W C01A C01C 119.57(16) . . ?
C01U C01A C00W 120.05(15) . . ?
C01U C01A C01C 120.09(16) . . ?
C016 C01B H01B 119.2 . . ?
C02A C01B C016 121.62(17) . . ?
C02A C01B H01B 119.2 . . ?
C012 C01C C01A 118.76(16) . . ?
C012 C01C C02B 120.25(16) . . ?
C02B C01C C01A 120.98(16) . . ?
C00F C01D C015 118.76(15) . . ?
C00T C01D C00F 118.46(15) . . ?
C00T C01D C015 122.42(16) . . ?
C00A C01E C00X 119.20(15) . . ?
C01V C01E C00A 118.69(15) . . ?
C01V C01E C00X 121.73(16) . . ?
C00G C01F C028 118.17(15) . . ?
C011 C01F C00G 119.39(16) . . ?
C011 C01F C028 122.08(15) . . ?
C007 C01G C00M 117.64(14) . . ?
C007 C01G H01A 107.9 . . ?
C007 C01G H01C 107.9 . . ?
C00M C01G H01A 107.9 . . ?
C00M C01G H01C 107.9 . . ?
H01A C01G H01C 107.2 . . ?
C00J C01H C01S 119.55(16) . . ?
C00J C01H C01W 120.21(16) . . ?
C01S C01H C01W 120.20(16) . . ?
C00Y C01I H01I 119.2 . . ?
C01Y C01I C00Y 121.57(16) . . ?
C01Y C01I H01I 119.2 . . ?
C00X C01J C00L 124.25(16) . . ?
C00X C01J C011 118.57(15) . . ?
C011 C01J C00L 116.17(15) . . ?
C00G C01K C00R 121.59(17) . . ?
C00G C01K H01K 119.2 . . ?
C00R C01K H01K 119.2 . . ?
C00H C01L H01L 119.5 . . ?
C00N C01L C00H 120.93(17) . . ?
C00N C01L H01L 119.5 . . ?
C018 C01M H01M 119.5 . . ?
C022 C01M C018 120.97(16) . . ?
C022 C01M H01M 119.5 . . ?
C019 C01N H01D 109.3 . . ?
C019 C01N H01E 109.3 . . ?
C019 C01N C02O 111.63(16) . . ?
H01D C01N H01E 108.0 . . ?
C02O C01N H01D 109.3 . . ?
C02O C01N H01E 109.3 . . ?
C027 C01O C02S 121.19(19) . . ?
C02G C01O C027 118.22(17) . . ?
C02G C01O C02S 120.59(19) . . ?
C00K C01P H01P 119.1 . . ?
C00K C01P C01X 121.82(17) . . ?
C01X C01P H01P 119.1 . . ?
C00X C01Q H01F 109.7 . . ?
C00X C01Q H01G 109.7 . . ?
C00X C01Q C023 109.92(15) . . ?
H01F C01Q H01G 108.2 . . ?
C023 C01Q H01F 109.7 . . ?
C023 C01Q H01G 109.7 . . ?
C004 C01R H01R 119.7 . . ?
C01X C01R C004 120.58(16) . . ?
C01X C01R H01R 119.7 . . ?
C01H C01S C016 120.45(16) . . ?
C01H C01S C025 121.83(16) . . ?
C025 C01S C016 117.72(17) . . ?
C01W C01T C02T 120.86(16) . . ?
C027 C01T C01W 119.28(18) . . ?
C027 C01T C02T 119.85(17) . . ?
C01A C01U C00S 119.73(16) . . ?
C01A C01U C020 122.17(16) . . ?
C020 C01U C00S 118.09(16) . . ?
C01E C01V H01V 119.5 . . ?
C01E C01V C022 121.08(17) . . ?
C022 C01V H01V 119.5 . . ?
C01T C01W C01H 120.55(16) . . ?
C01T C01W C02C 119.79(16) . . ?
C02C C01W C01H 119.65(16) . . ?
C01P C01X H01X 119.6 . . ?
C01R C01X C01P 120.77(17) . . ?
C01R C01X H01X 119.6 . . ?
C01I C01Y H01Y 119.8 . . ?
C01I C01Y C026 120.31(18) . . ?
C026 C01Y H01Y 119.8 . . ?
C00Z C01Z H01H 109.0 . . ?
C00Z C01Z H01J 109.0 . . ?
C00Z C01Z C02M 112.81(16) . . ?
H01H C01Z H01J 107.8 . . ?
C02M C01Z H01H 109.0 . . ?
C02M C01Z H01J 109.0 . . ?
C00R C020 C01U 120.76(16) . . ?
C00R C020 H020 119.6 . . ?
C01U C020 H020 119.6 . . ?
C015 C021 H02A 109.2 . . ?
C015 C021 H02B 109.2 . . ?
C015 C021 C02D 111.88(15) . . ?
H02A C021 H02B 107.9 . . ?
C02D C021 H02A 109.2 . . ?
C02D C021 H02B 109.2 . . ?
C01M C022 C01V 121.05(17) . . ?
C01M C022 H022 119.5 . . ?
C01V C022 H022 119.5 . . ?
C01Q C023 H02C 108.8 . . ?
C01Q C023 H02D 108.8 . . ?
H02C C023 H02D 107.7 . . ?
C02F C023 C01Q 113.81(15) . . ?
C02F C023 H02C 108.8 . . ?
C02F C023 H02D 108.8 . . ?
C00M C024 H02E 109.2 . . ?
C00M C024 H02F 109.2 . . ?
H02E C024 H02F 107.9 . . ?
C02E C024 C00M 112.09(16) . . ?
C02E C024 H02E 109.2 . . ?
C02E C024 H02F 109.2 . . ?
C01S C025 H025 119.2 . . ?
C02L C025 C01S 121.54(17) . . ?
C02L C025 H025 119.2 . . ?
C01Y C026 H026 120.0 . . ?
C029 C026 C01Y 119.93(17) . . ?
C029 C026 H026 120.0 . . ?
C01O C027 C01T 121.77(19) . . ?
C01O C027 H027 119.1 . . ?
C01T C027 H027 119.1 . . ?
C01F C028 H02G 109.0 . . ?
C01F C028 H02H 109.0 . . ?
C01F C028 C02H 112.89(15) . . ?
H02G C028 H02H 107.8 . . ?
C02H C028 H02G 109.0 . . ?
C02H C028 H02H 109.0 . . ?
C00W C029 H029 119.2 . . ?
C026 C029 C00W 121.59(17) . . ?
C026 C029 H029 119.2 . . ?
C01B C02A H02I 120.1 . . ?
C01B C02A C02L 119.88(18) . . ?
C02L C02A H02I 120.1 . . ?
C01C C02B C02U 120.79(17) . . ?
C02Q C02B C01C 118.49(18) . . ?
C02Q C02B C02U 120.72(18) . . ?
C01W C02C C02W 120.84(17) . . ?
C02G C02C C01W 118.84(18) . . ?
C02G C02C C02W 120.31(18) . . ?
C021 C02D H02J 108.7 . . ?
C021 C02D H02K 108.7 . . ?
H02J C02D H02K 107.6 . . ?
C02P C02D C021 114.17(16) . . ?
C02P C02D H02J 108.7 . . ?
C02P C02D H02K 108.7 . . ?
C024 C02E H02L 109.5 . . ?
C024 C02E H02M 109.5 . . ?
C024 C02E H02N 109.5 . . ?
H02L C02E H02M 109.5 . . ?
H02L C02E H02N 109.5 . . ?
H02M C02E H02N 109.5 . . ?
C023 C02F H02O 108.8 . . ?
C023 C02F H02P 108.8 . . ?
H02O C02F H02P 107.7 . . ?
C02N C02F C023 113.92(17) . . ?
C02N C02F H02O 108.8 . . ?
C02N C02F H02P 108.8 . . ?
C01O C02G C02C 122.10(19) . . ?
C01O C02G H02Q 118.9 . . ?
C02C C02G H02Q 118.9 . . ?
C028 C02H H02R 108.7 . . ?
C028 C02H H02S 108.7 . . ?
H02R C02H H02S 107.6 . . ?
C02R C02H C028 114.07(17) . . ?
C02R C02H H02R 108.7 . . ?
C02R C02H H02S 108.7 . . ?
C012 C02I H02T 119.2 . . ?
C02K C02I C012 121.57(19) . . ?
C02K C02I H02T 119.2 . . ?
C012 C02J H02U 109.5 . . ?
C012 C02J H02V 109.5 . . ?
C012 C02J H02W 109.5 . . ?
H02U C02J H02V 109.5 . . ?
H02U C02J H02W 109.5 . . ?
H02V C02J H02W 109.5 . . ?
C02I C02K C02Q 118.25(18) . . ?
C02I C02K C037 120.9(2) . . ?
C02Q C02K C037 120.9(2) . . ?
C025 C02L C02A 120.64(18) . . ?
C025 C02L H02X 119.7 . . ?
C02A C02L H02X 119.7 . . ?
C01Z C02M H02Y 109.3 . . ?
C01Z C02M H 109.3 . . ?
C01Z C02M C02Y 111.83(18) . . ?
H02Y C02M H 107.9 . . ?
C02Y C02M H02Y 109.3 . . ?
C02Y C02M H 109.3 . . ?
C02F C02N H02Z 109.5 . . ?
C02F C02N HA 109.5 . . ?
C02F C02N HB 109.5 . . ?
H02Z C02N HA 109.5 . . ?
H02Z C02N HB 109.5 . . ?
HA C02N HB 109.5 . . ?
C01N C02O H02 108.9 . . ?
C01N C02O HC 108.9 . . ?
H02 C02O HC 107.7 . . ?
C031 C02O C01N 113.3(2) . . ?
C031 C02O H02 108.9 . . ?
C031 C02O HC 108.9 . . ?
C02D C02P H1 109.3 . . ?
C02D C02P HD 109.3 . . ?
H1 C02P HD 108.0 . . ?
C03E C02P C02D 111.50(19) . . ?
C03E C02P H1 109.3 . . ?
C03E C02P HD 109.3 . . ?
C02B C02Q H2 118.9 . . ?
C02K C02Q C02B 122.15(19) . . ?
C02K C02Q H2 118.9 . . ?
C02H C02R H3 109.0 . . ?
C02H C02R HE 109.0 . . ?
C02H C02R C034 112.8(2) . . ?
H3 C02R HE 107.8 . . ?
C034 C02R H3 109.0 . . ?
C034 C02R HE 109.0 . . ?
C01O C02S H4 109.5 . . ?
C01O C02S HF 109.5 . . ?
C01O C02S HG 109.5 . . ?
H4 C02S HF 109.5 . . ?
H4 C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
C01T C02T H5 109.5 . . ?
C01T C02T HH 109.5 . . ?
C01T C02T HI 109.5 . . ?
H5 C02T HH 109.5 . . ?
H5 C02T HI 109.5 . . ?
HH C02T HI 109.5 . . ?
C02B C02U H6 109.5 . . ?
C02B C02U HJ 109.5 . . ?
C02B C02U HK 109.5 . . ?
H6 C02U HJ 109.5 . . ?
H6 C02U HK 109.5 . . ?
HJ C02U HK 109.5 . . ?
C02X C02V C02Z 121.6(2) . . ?
C02X C02V C032 117.5(2) . . ?
C032 C02V C02Z 120.9(2) . . ?
C02C C02W H7 109.5 . . ?
C02C C02W HL 109.5 . . ?
C02C C02W HM 109.5 . . ?
H7 C02W HL 109.5 . . ?
H7 C02W HM 109.5 . . ?
HL C02W HM 109.5 . . ?
C02V C02X H9 119.4 . . ?
C039 C02X C02V 121.3(2) . . ?
C039 C02X H9 119.4 . . ?
C02M C02Y H8 109.0 . . ?
C02M C02Y HN 109.0 . . ?
C02M C02Y C03G 112.9(2) . . ?
H8 C02Y HN 107.8 . . ?
C03G C02Y H8 109.0 . . ?
C03G C02Y HN 109.0 . . ?
C02V C02Z H10 109.5 . . ?
C02V C02Z HO 109.5 . . ?
C02V C02Z HP 109.5 . . ?
H10 C02Z HO 109.5 . . ?
H10 C02Z HP 109.5 . . ?
HO C02Z HP 109.5 . . ?
C032 C030 H030 119.6 . . ?
C033 C030 H030 119.6 . . ?
C033 C030 C032 120.8(2) . . ?
C02O C031 H03A 109.0 . . ?
C02O C031 H03B 109.0 . . ?
C02O C031 C035 112.72(19) . . ?
H03A C031 H03B 107.8 . . ?
C035 C031 H03A 109.0 . . ?
C035 C031 H03B 109.0 . . ?
C02V C032 H032 119.5 . . ?
C030 C032 C02V 120.9(2) . . ?
C030 C032 H032 119.5 . . ?
C030 C033 H033 120.4 . . ?
C030 C033 C039 119.2(3) . . ?
C039 C033 H033 120.4 . . ?
C02R C034 H03C 109.5 . . ?
C02R C034 H03D 109.5 . . ?
C02R C034 H03E 109.5 . . ?
H03C C034 H03D 109.5 . . ?
H03C C034 H03E 109.5 . . ?
H03D C034 H03E 109.5 . . ?
C031 C035 H03F 109.5 . . ?
C031 C035 H03G 109.5 . . ?
C031 C035 H03H 109.5 . . ?
H03F C035 H03G 109.5 . . ?
H03F C035 H03H 109.5 . . ?
H03G C035 H03H 109.5 . . ?
C03C C036 C03N 122.0(3) . . ?
C03I C036 C03C 116.6(3) . . ?
C03I C036 C03N 121.4(3) . . ?
C02K C037 H03I 109.5 . . ?
C02K C037 H03J 109.5 . . ?
C02K C037 H03K 109.5 . . ?
H03I C037 H03J 109.5 . . ?
H03I C037 H03K 109.5 . . ?
H03J C037 H03K 109.5 . . ?
C03C C038 H038 120.2 . . ?
C03K C038 H038 120.2 . . ?
C03K C038 C03C 119.6(3) . . ?
C02X C039 H039 119.9 . . ?
C033 C039 C02X 120.3(3) . . ?
C033 C039 H039 119.9 . . ?
C03B C03A H03Y 119.2 . . ?
C03B C03A C03F 121.7(3) . . ?
C03F C03A H03Y 119.2 . . ?
C03A C03B C03H 117.4(3) . . ?
C03A C03B C03L 121.7(3) . . ?
C03H C03B C03L 120.9(3) . . ?
C036 C03C C038 122.0(3) . . ?
C036 C03C H03R 119.0 . . ?
C038 C03C H03R 119.0 . . ?
C03F C03D H03Z 120.6 . . ?
C03F C03D C03J 118.8(3) . . ?
C03J C03D H03Z 120.6 . . ?
C02P C03E H03L 109.5 . . ?
C02P C03E H03M 109.5 . . ?
C02P C03E H03N 109.5 . . ?
H03L C03E H03M 109.5 . . ?
H03L C03E H03N 109.5 . . ?
H03M C03E H03N 109.5 . . ?
C03A C03F H03 119.8 . . ?
C03D C03F C03A 120.4(3) . . ?
C03D C03F H03 119.8 . . ?
C02Y C03G H03O 109.5 . . ?
C02Y C03G H03P 109.5 . . ?
C02Y C03G H03Q 109.5 . . ?
H03O C03G H03P 109.5 . . ?
H03O C03G H03Q 109.5 . . ?
H03P C03G H03Q 109.5 . . ?
C03B C03H H11 119.4 . . ?
C03J C03H C03B 121.1(3) . . ?
C03J C03H H11 119.4 . . ?
C036 C03I H03S 119.8 . . ?
C036 C03I C03M 120.4(3) . . ?
C03M C03I H03S 119.8 . . ?
C03D C03J H12 119.7 . . ?
C03H C03J C03D 120.5(3) . . ?
C03H C03J H12 119.7 . . ?
C038 C03K H03T 119.5 . . ?
C038 C03K C03M 121.1(3) . . ?
C03M C03K H03T 119.5 . . ?
C03B C03L H13 109.5 . . ?
C03B C03L HQ 109.5 . . ?
C03B C03L HR 109.5 . . ?
H13 C03L HQ 109.5 . . ?
H13 C03L HR 109.5 . . ?
HQ C03L HR 109.5 . . ?
C03I C03M H03U 119.9 . . ?
C03K C03M C03I 120.2(3) . . ?
C03K C03M H03U 119.9 . . ?
C036 C03N H03V 109.5 . . ?
C036 C03N H03W 109.5 . . ?
C036 C03N H03X 109.5 . . ?
H03V C03N H03W 109.5 . . ?
H03V C03N H03X 109.5 . . ?
H03W C03N H03X 109.5 . . ?
H14 C03Q HS 109.5 . . ?
H14 C03Q HT 109.5 . . ?
HS C03Q HT 109.5 . . ?
C03R C03Q H14 109.5 . . ?
C03R C03Q HS 109.5 . . ?
C03R C03Q HT 109.5 . . ?
C03O C03R C03Q 119.2(5) . . ?
C03O C03R C03P 120.0 . . ?
C03P C03R C03Q 120.8(5) . . ?
C03R C03O H15 120.0 . . ?
C03R C03O C03S 120.0 . . ?
C03S C03O H15 120.0 . . ?
C03O C03S H16 120.0 . . ?
C03T C03S C03O 120.0 . . ?
C03T C03S H16 120.0 . . ?
C03S C03T H17 120.0 . . ?
C03S C03T C03U 120.0 . . ?
C03U C03T H17 120.0 . . ?
C03T C03U H18 120.0 . . ?
C03T C03U C03P 120.0 . . ?
C03P C03U H18 120.0 . . ?
C03R C03P H19 120.0 . . ?
C03U C03P C03R 120.0 . . ?
C03U C03P H19 120.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C03V C5 H5A 120.0 . . ?
C03V C5 C3 120.0 . . ?
C3 C5 H5A 120.0 . . ?
C5 C03V H20 120.0 . . ?
C6 C03V C5 120.0 . . ?
C6 C03V H20 120.0 . . ?
C03V C6 H6A 120.0 . . ?
C03V C6 C4 120.0 . . ?
C4 C6 H6A 120.0 . . ?
C6 C4 H4A 120.0 . . ?
C6 C4 C2 120.0 . . ?
C2 C4 H4A 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C3 C2 C4 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C3 C5 107.4(11) . . ?
C1 C3 C2 132.6(11) . . ?
C2 C3 C5 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C004 C00V C00K -177.30(16) . . . . ?
C001 C004 C00V C00U 4.2(2) . . . . ?
C001 C004 C01R C01X 176.69(18) . . . . ?
C001 C00B C00C C00Q 153.40(15) . . . . ?
C001 C00B C00C C00Z -34.5(2) . . . . ?
C001 C00B C015 C01D -177.97(16) . . . . ?
C001 C00B C015 C021 10.8(3) . . . . ?
C001 C00O C00P C00Z -10.0(2) . . . . ?
C001 C00O C00P C017 176.78(16) . . . . ?
C002 C00E C014 C017 -2.2(3) . . . . ?
C002 C00O C00P C00Z 170.59(15) . . . . ?
C002 C00O C00P C017 -2.6(2) . . . . ?
C002 C00U C00V C004 -19.1(2) . . . . ?
C002 C00U C00V C00K 162.40(16) . . . . ?
C003 C00D C00T C01D 1.7(3) . . . . ?
C004 C001 C00B C00C -139.79(17) . . . . ?
C004 C001 C00B C015 49.9(3) . . . . ?
C004 C001 C00O C002 -18.9(2) . . . . ?
C004 C001 C00O C00P 161.74(16) . . . . ?
C004 C01R C01X C01P 0.5(3) . . . . ?
C005 C006 C007 C009 14.8(2) . . . . ?
C005 C006 C007 C01G -174.59(15) . . . . ?
C005 C006 C00H C01L 0.9(3) . . . . ?
C005 C008 C00I C009 36.4(2) . . . . ?
C005 C008 C00I C019 -131.42(18) . . . . ?
C005 C008 C016 C01B -166.41(17) . . . . ?
C005 C008 C016 C01S 11.0(2) . . . . ?
C005 C00J C00N C01L -4.2(3) . . . . ?
C005 C00J C01H C01S 1.5(3) . . . . ?
C005 C00J C01H C01W 179.34(16) . . . . ?
C006 C005 C008 C00I -14.5(2) . . . . ?
C006 C005 C008 C016 164.10(15) . . . . ?
C006 C005 C00J C00N 10.3(2) . . . . ?
C006 C005 C00J C01H -170.32(16) . . . . ?
C006 C007 C009 C00I 7.9(2) . . . . ?
C006 C007 C009 C00U 173.78(15) . . . . ?
C006 C007 C01G C00M 69.3(2) . . . . ?
C006 C00H C01L C00N 5.3(3) . . . . ?
C007 C006 C00H C01L -175.58(16) . . . . ?
C007 C009 C00I C008 -33.3(2) . . . . ?
C007 C009 C00I C019 135.19(17) . . . . ?
C007 C009 C00U C002 49.2(3) . . . . ?
C007 C009 C00U C00V -131.70(18) . . . . ?
C008 C005 C006 C007 -11.3(2) . . . . ?
C008 C005 C006 C00H 172.15(16) . . . . ?
C008 C005 C00J C00N -170.53(16) . . . . ?
C008 C005 C00J C01H 8.8(2) . . . . ?
C008 C00I C019 C00K 178.26(16) . . . . ?
C008 C00I C019 C01N 8.1(3) . . . . ?
C008 C016 C01B C02A 179.12(19) . . . . ?
C008 C016 C01S C01H -0.8(3) . . . . ?
C008 C016 C01S C025 178.78(17) . . . . ?
C009 C007 C01G C00M -120.49(18) . . . . ?
C009 C00I C019 C00K 10.9(2) . . . . ?
C009 C00I C019 C01N -159.31(16) . . . . ?
C009 C00U C00V C004 161.78(16) . . . . ?
C009 C00U C00V C00K -16.7(2) . . . . ?
C00A C010 C011 C01F -135.26(19) . . . . ?
C00A C010 C011 C01J 33.7(2) . . . . ?
C00A C010 C013 C003 -165.72(17) . . . . ?
C00A C010 C013 C00F 11.3(3) . . . . ?
C00A C018 C01M C022 0.7(3) . . . . ?
C00A C01E C01V C022 1.5(3) . . . . ?
C00B C001 C004 C00V -168.58(16) . . . . ?
C00B C001 C004 C01R 13.6(3) . . . . ?
C00B C001 C00O C002 164.34(15) . . . . ?
C00B C001 C00O C00P -15.1(2) . . . . ?
C00B C00C C00Q C00F 36.0(2) . . . . ?
C00B C00C C00Q C018 -138.66(18) . . . . ?
C00B C00C C00Z C00P 9.8(3) . . . . ?
C00B C00C C00Z C01Z -164.53(16) . . . . ?
C00B C015 C01D C00F 11.6(2) . . . . ?
C00B C015 C01D C00T -175.45(17) . . . . ?
C00B C015 C021 C02D 93.1(2) . . . . ?
C00C C00B C015 C01D 12.1(2) . . . . ?
C00C C00B C015 C021 -159.10(17) . . . . ?
C00C C00Q C018 C00A -171.75(17) . . . . ?
C00C C00Q C018 C01M 11.5(3) . . . . ?
C00C C00Z C01Z C02M 94.1(2) . . . . ?
C00D C003 C013 C00F -0.2(3) . . . . ?
C00D C003 C013 C010 176.77(17) . . . . ?
C00D C00T C01D C00F 1.5(3) . . . . ?
C00D C00T C01D C015 -171.47(17) . . . . ?
C00E C002 C00O C001 -178.21(16) . . . . ?
C00E C002 C00O C00P 1.2(2) . . . . ?
C00E C002 C00U C009 16.2(3) . . . . ?
C00E C002 C00U C00V -162.86(16) . . . . ?
C00E C014 C017 C00P 0.7(3) . . . . ?
C00F C00Q C018 C00A 13.7(3) . . . . ?
C00F C00Q C018 C01M -163.09(17) . . . . ?
C00G C00S C01U C01A -173.88(16) . . . . ?
C00G C00S C01U C020 5.3(2) . . . . ?
C00G C01F C028 C02H -75.8(2) . . . . ?
C00H C006 C007 C009 -168.76(16) . . . . ?
C00H C006 C007 C01G 1.8(2) . . . . ?
C00I C008 C016 C01B 12.1(3) . . . . ?
C00I C008 C016 C01S -170.47(16) . . . . ?
C00I C009 C00U C002 -144.42(17) . . . . ?
C00I C009 C00U C00V 34.7(2) . . . . ?
C00I C019 C01N C02O 96.7(2) . . . . ?
C00J C005 C006 C007 167.91(15) . . . . ?
C00J C005 C006 C00H -8.7(2) . . . . ?
C00J C005 C008 C00I 166.32(15) . . . . ?
C00J C005 C008 C016 -15.1(2) . . . . ?
C00J C00N C01L C00H -3.6(3) . . . . ?
C00J C01H C01S C016 -5.4(3) . . . . ?
C00J C01H C01S C025 175.02(18) . . . . ?
C00J C01H C01W C01T -77.6(2) . . . . ?
C00J C01H C01W C02C 102.7(2) . . . . ?
C00K C019 C01N C02O -73.8(2) . . . . ?
C00K C01P C01X C01R 0.7(3) . . . . ?
C00L C00S C01U C01A 5.6(2) . . . . ?
C00L C00S C01U C020 -175.21(16) . . . . ?
C00L C00Y C01I C01Y 174.31(17) . . . . ?
C00N C00J C01H C01S -179.18(17) . . . . ?
C00N C00J C01H C01W -1.3(3) . . . . ?
C00O C001 C004 C00V 14.8(2) . . . . ?
C00O C001 C004 C01R -162.95(17) . . . . ?
C00O C001 C00B C00C 36.9(2) . . . . ?
C00O C001 C00B C015 -133.46(18) . . . . ?
C00O C002 C00E C014 1.2(3) . . . . ?
C00O C002 C00U C009 -165.91(16) . . . . ?
C00O C002 C00U C00V 15.0(2) . . . . ?
C00O C00P C00Z C00C 12.9(2) . . . . ?
C00O C00P C00Z C01Z -172.50(16) . . . . ?
C00O C00P C017 C014 1.7(3) . . . . ?
C00P C00Z C01Z C02M -80.3(2) . . . . ?
C00Q C00C C00Z C00P -179.10(16) . . . . ?
C00Q C00C C00Z C01Z 6.6(3) . . . . ?
C00Q C00F C013 C003 -176.79(16) . . . . ?
C00Q C00F C013 C010 6.1(3) . . . . ?
C00Q C00F C01D C00T 176.15(17) . . . . ?
C00Q C00F C01D C015 -10.6(2) . . . . ?
C00Q C018 C01M C022 177.53(18) . . . . ?
C00S C00G C01F C011 8.2(2) . . . . ?
C00S C00G C01F C028 -178.59(16) . . . . ?
C00S C00G C01K C00R 0.7(3) . . . . ?
C00S C00L C00Y C00W 10.7(2) . . . . ?
C00S C00L C00Y C01I -164.11(16) . . . . ?
C00S C00L C01J C00X -134.39(18) . . . . ?
C00S C00L C01J C011 33.9(2) . . . . ?
C00S C01U C020 C00R -2.6(3) . . . . ?
C00U C002 C00E C014 179.10(17) . . . . ?
C00U C002 C00O C001 3.8(2) . . . . ?
C00U C002 C00O C00P -176.77(16) . . . . ?
C00U C009 C00I C008 159.48(14) . . . . ?
C00U C009 C00I C019 -32.0(2) . . . . ?
C00V C004 C01R C01X -1.1(3) . . . . ?
C00V C00K C019 C00I 8.2(3) . . . . ?
C00V C00K C019 C01N 178.85(16) . . . . ?
C00V C00K C01P C01X -1.2(3) . . . . ?
C00W C00Y C01I C01Y -0.6(3) . . . . ?
C00W C01A C01C C012 87.1(2) . . . . ?
C00W C01A C01C C02B -92.4(2) . . . . ?
C00W C01A C01U C00S 4.9(2) . . . . ?
C00W C01A C01U C020 -174.24(16) . . . . ?
C00X C01E C01V C022 -171.31(18) . . . . ?
C00X C01Q C023 C02F -63.73(19) . . . . ?
C00Y C00L C00S C00G 166.08(16) . . . . ?
C00Y C00L C00S C01U -13.4(2) . . . . ?
C00Y C00L C01J C00X 48.5(3) . . . . ?
C00Y C00L C01J C011 -143.19(17) . . . . ?
C00Y C00W C01A C01C 178.59(16) . . . . ?
C00Y C00W C01A C01U -7.5(3) . . . . ?
C00Y C00W C029 C026 3.6(3) . . . . ?
C00Y C01I C01Y C026 3.1(3) . . . . ?
C00Z C00C C00Q C00F -135.47(19) . . . . ?
C00Z C00C C00Q C018 49.9(3) . . . . ?
C00Z C00P C017 C014 -171.13(17) . . . . ?
C00Z C01Z C02M C02Y 175.23(17) . . . . ?
C010 C00A C018 C00Q 3.6(3) . . . . ?
C010 C00A C018 C01M -179.51(17) . . . . ?
C010 C00A C01E C00X -8.6(3) . . . . ?
C010 C00A C01E C01V 178.40(17) . . . . ?
C010 C011 C01F C00G -176.30(16) . . . . ?
C010 C011 C01F C028 10.7(3) . . . . ?
C010 C011 C01J C00L 153.95(15) . . . . ?
C010 C011 C01J C00X -37.0(2) . . . . ?
C011 C010 C013 C003 9.2(3) . . . . ?
C011 C010 C013 C00F -173.85(16) . . . . ?
C011 C01F C028 C02H 97.3(2) . . . . ?
C012 C01C C02B C02Q -0.5(3) . . . . ?
C012 C01C C02B C02U 179.9(2) . . . . ?
C012 C02I C02K C02Q -0.9(3) . . . . ?
C012 C02I C02K C037 179.5(2) . . . . ?
C013 C003 C00D C00T -2.3(3) . . . . ?
C013 C00F C00Q C00C 166.54(16) . . . . ?
C013 C00F C00Q C018 -18.5(3) . . . . ?
C013 C00F C01D C00T -4.1(3) . . . . ?
C013 C00F C01D C015 169.21(16) . . . . ?
C013 C010 C011 C01F 49.7(3) . . . . ?
C013 C010 C011 C01J -141.29(17) . . . . ?
C015 C00B C00C C00Q -35.7(2) . . . . ?
C015 C00B C00C C00Z 136.41(18) . . . . ?
C015 C021 C02D C02P -64.0(2) . . . . ?
C016 C008 C00I C009 -142.13(17) . . . . ?
C016 C008 C00I C019 50.0(3) . . . . ?
C016 C01B C02A C02L 1.5(3) . . . . ?
C016 C01S C025 C02L 2.7(3) . . . . ?
C017 C00P C00Z C00C -174.29(17) . . . . ?
C017 C00P C00Z C01Z 0.3(3) . . . . ?
C018 C00A C010 C011 168.66(16) . . . . ?
C018 C00A C010 C013 -16.1(3) . . . . ?
C018 C00A C01E C00X 171.18(16) . . . . ?
C018 C00A C01E C01V -1.9(3) . . . . ?
C018 C01M C022 C01V -1.1(3) . . . . ?
C019 C00K C00V C004 176.46(16) . . . . ?
C019 C00K C00V C00U -5.0(2) . . . . ?
C019 C00K C01P C01X -176.95(18) . . . . ?
C019 C01N C02O C031 -171.19(17) . . . . ?
C01A C00W C00Y C00L -0.3(2) . . . . ?
C01A C00W C00Y C01I 174.82(16) . . . . ?
C01A C00W C029 C026 -173.83(17) . . . . ?
C01A C01C C02B C02Q 178.95(19) . . . . ?
C01A C01C C02B C02U -0.6(3) . . . . ?
C01A C01U C020 C00R 176.57(17) . . . . ?
C01B C016 C01S C01H 176.70(17) . . . . ?
C01B C016 C01S C025 -3.7(3) . . . . ?
C01B C02A C02L C025 -2.7(3) . . . . ?
C01C C012 C02I C02K 0.3(3) . . . . ?
C01C C01A C01U C00S 178.74(16) . . . . ?
C01C C01A C01U C020 -0.4(3) . . . . ?
C01C C02B C02Q C02K -0.1(3) . . . . ?
C01D C00F C00Q C00C -13.7(2) . . . . ?
C01D C00F C00Q C018 161.26(17) . . . . ?
C01D C00F C013 C003 3.4(2) . . . . ?
C01D C00F C013 C010 -173.71(16) . . . . ?
C01D C015 C021 C02D -78.2(2) . . . . ?
C01E C00A C010 C011 -11.6(3) . . . . ?
C01E C00A C010 C013 163.63(17) . . . . ?
C01E C00A C018 C00Q -176.15(17) . . . . ?
C01E C00A C018 C01M 0.8(3) . . . . ?
C01E C00X C01J C00L -174.73(16) . . . . ?
C01E C00X C01J C011 17.2(3) . . . . ?
C01E C00X C01Q C023 -72.2(2) . . . . ?
C01E C01V C022 C01M -0.1(3) . . . . ?
C01F C00G C00S C00L -10.1(2) . . . . ?
C01F C00G C00S C01U 169.43(15) . . . . ?
C01F C00G C01K C00R -172.87(17) . . . . ?
C01F C011 C01J C00L -36.2(2) . . . . ?
C01F C011 C01J C00X 132.85(18) . . . . ?
C01F C028 C02H C02R -67.2(2) . . . . ?
C01G C007 C009 C00I -162.09(15) . . . . ?
C01G C007 C009 C00U 3.8(3) . . . . ?
C01G C00M C024 C02E -175.42(16) . . . . ?
C01H C00J C00N C01L 176.46(17) . . . . ?
C01H C01S C025 C02L -177.7(2) . . . . ?
C01H C01W C02C C02G 179.51(17) . . . . ?
C01H C01W C02C C02W -1.3(3) . . . . ?
C01I C01Y C026 C029 -2.2(3) . . . . ?
C01J C00L C00S C00G -11.2(2) . . . . ?
C01J C00L C00S C01U 169.33(15) . . . . ?
C01J C00L C00Y C00W -172.20(16) . . . . ?
C01J C00L C00Y C01I 12.9(3) . . . . ?
C01J C00X C01E C00A 5.8(3) . . . . ?
C01J C00X C01E C01V 178.62(18) . . . . ?
C01J C00X C01Q C023 97.23(19) . . . . ?
C01J C011 C01F C00G 15.0(2) . . . . ?
C01J C011 C01F C028 -157.97(16) . . . . ?
C01K C00G C00S C00L 176.13(16) . . . . ?
C01K C00G C00S C01U -4.4(2) . . . . ?
C01K C00G C01F C011 -178.33(17) . . . . ?
C01K C00G C01F C028 -5.1(3) . . . . ?
C01K C00R C020 C01U -1.1(3) . . . . ?
C01N C02O C031 C035 68.9(3) . . . . ?
C01P C00K C00V C004 0.6(3) . . . . ?
C01P C00K C00V C00U 179.09(17) . . . . ?
C01P C00K C019 C00I -176.12(18) . . . . ?
C01P C00K C019 C01N -5.5(3) . . . . ?
C01Q C00X C01E C00A 175.52(16) . . . . ?
C01Q C00X C01E C01V -11.7(3) . . . . ?
C01Q C00X C01J C00L 15.9(3) . . . . ?
C01Q C00X C01J C011 -152.12(17) . . . . ?
C01Q C023 C02F C02N -70.5(2) . . . . ?
C01R C004 C00V C00K 0.6(2) . . . . ?
C01R C004 C00V C00U -177.95(16) . . . . ?
C01S C016 C01B C02A 1.7(3) . . . . ?
C01S C01H C01W C01T 100.2(2) . . . . ?
C01S C01H C01W C02C -79.4(2) . . . . ?
C01S C025 C02L C02A 0.5(4) . . . . ?
C01T C01W C02C C02G -0.1(3) . . . . ?
C01T C01W C02C C02W 179.03(19) . . . . ?
C01U C01A C01C C012 -86.8(2) . . . . ?
C01U C01A C01C C02B 93.7(2) . . . . ?
C01W C01H C01S C016 176.75(16) . . . . ?
C01W C01H C01S C025 -2.8(3) . . . . ?
C01W C01T C027 C01O -0.8(3) . . . . ?
C01W C02C C02G C01O 0.3(3) . . . . ?
C01Y C026 C029 C00W -1.2(3) . . . . ?
C01Z C02M C02Y C03G -71.4(2) . . . . ?
C020 C00R C01K C00G 2.1(3) . . . . ?
C021 C015 C01D C00F -176.89(16) . . . . ?
C021 C015 C01D C00T -3.9(3) . . . . ?
C021 C02D C02P C03E -176.3(2) . . . . ?
C024 C00M C01G C007 178.76(15) . . . . ?
C027 C01O C02G C02C -0.7(3) . . . . ?
C027 C01T C01W C01H -179.29(17) . . . . ?
C027 C01T C01W C02C 0.3(3) . . . . ?
C028 C02H C02R C034 -175.93(18) . . . . ?
C029 C00W C00Y C00L -177.79(16) . . . . ?
C029 C00W C00Y C01I -2.7(2) . . . . ?
C029 C00W C01A C01C -4.0(3) . . . . ?
C029 C00W C01A C01U 169.93(16) . . . . ?
C02G C01O C027 C01T 0.9(3) . . . . ?
C02I C012 C01C C01A -179.03(17) . . . . ?
C02I C012 C01C C02B 0.4(3) . . . . ?
C02I C02K C02Q C02B 0.8(4) . . . . ?
C02J C012 C01C C01A 0.8(3) . . . . ?
C02J C012 C01C C02B -179.76(19) . . . . ?
C02J C012 C02I C02K -179.5(2) . . . . ?
C02S C01O C027 C01T -178.49(18) . . . . ?
C02S C01O C02G C02C 178.72(19) . . . . ?
C02T C01T C01W C01H -0.1(3) . . . . ?
C02T C01T C01W C02C 179.57(19) . . . . ?
C02T C01T C027 C01O -179.99(19) . . . . ?
C02U C02B C02Q C02K 179.5(2) . . . . ?
C02V C02X C039 C033 0.5(4) . . . . ?
C02W C02C C02G C01O -178.9(2) . . . . ?
C02X C02V C032 C030 -0.5(3) . . . . ?
C02Z C02V C02X C039 -178.6(2) . . . . ?
C02Z C02V C032 C030 177.9(2) . . . . ?
C030 C033 C039 C02X -0.2(4) . . . . ?
C032 C02V C02X C039 -0.1(4) . . . . ?
C032 C030 C033 C039 -0.5(4) . . . . ?
C033 C030 C032 C02V 0.8(4) . . . . ?
C036 C03I C03M C03K -1.0(5) . . . . ?
C037 C02K C02Q C02B -179.5(2) . . . . ?
C038 C03K C03M C03I 1.2(6) . . . . ?
C03A C03B C03H C03J 2.5(4) . . . . ?
C03B C03A C03F C03D -0.8(5) . . . . ?
C03B C03H C03J C03D -1.7(5) . . . . ?
C03C C036 C03I C03M 0.4(4) . . . . ?
C03C C038 C03K C03M -0.9(5) . . . . ?
C03F C03A C03B C03H -1.3(4) . . . . ?
C03F C03A C03B C03L 178.4(3) . . . . ?
C03F C03D C03J C03H -0.4(5) . . . . ?
C03I C036 C03C C038 -0.1(4) . . . . ?
C03J C03D C03F C03A 1.6(5) . . . . ?
C03K C038 C03C C036 0.3(4) . . . . ?
C03L C03B C03H C03J -177.2(3) . . . . ?
C03N C036 C03C C038 -178.3(3) . . . . ?
C03N C036 C03I C03M 178.6(3) . . . . ?
C03Q C03R C03O C03S -179.4(6) . . . . ?
C03Q C03R C03P C03U 179.3(6) . . . . ?
C03R C03O C03S C03T 0.0 . . . . ?
C03O C03R C03P C03U 0.0 . . . . ?
C03O C03S C03T C03U 0.0 . . . . ?
C03S C03T C03U C03P 0.0 . . . . ?
C03T C03U C03P C03R 0.0 . . . . ?
C03P C03R C03O C03S 0.0 . . . . ?
C5 C03V C6 C4 0.0 . . . . ?
C03V C5 C3 C1 -179.4(11) . . . . ?
C03V C5 C3 C2 0.0 . . . . ?
C03V C6 C4 C2 0.0 . . . . ?
C6 C4 C2 C3 0.0 . . . . ?
C4 C2 C3 C1 179.2(14) . . . . ?
C4 C2 C3 C5 0.0 . . . . ?
C3 C5 C03V C6 0.0 . . . . ?

_shelx_res_file                  
;
TITL 1_a.res in P-1
    1.res
    created by SHELXL-2017/1 at 10:50:27 on 05-Aug-2022
REM Old TITL 1 in P-1
REM SHELXT solution in P-1
REM R1 0.155, Rweak 0.007, Alpha 0.051, Orientation as input
REM Formula found by SHELXT: C138
CELL 1.54178 15.4947 17.9161 19.1436 86.013 86.561 73.993
ZERR 2 0.0008 0.0009 0.001 0.003 0.003 0.003
LATT 1
SFAC C H
UNIT 276 268
SADI C03O C03R C2 C3
SADI C03O C03S C2 C4
SADI 0.04 C03R C03U C3 C03V
SADI C03P C03R C5 C3
SADI C03P C03U C5 C03V
SADI 0.04 C03P C03T C5 C6
SADI C03Q C03R C1 C3
SADI 0.04 C03P C03Q C5 C1
SADI C03S C03T C4 C6
SADI 0.04 C03R C03S C3 C4
SADI C03T C03U C6 C03V
SADI 0.04 C03S C03U C4 C03V
SADI 0.04 C03O C03P C2 C5
SADI 0.04 C03O C03Q C2 C1
SADI 0.04 C03O C03T C2 C6
ISOR 0.01 0.02 C03V C1 C3 C5 C2 C4 C6
ISOR 0.01 0.02 C03T C03Q C03R C03O C03P C03S C03U

L.S. 10
PLAN  10
TEMP -173.15
CONF
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.070100    3.849500
EXTI    0.000501
FVAR       0.38074
C001  1    0.239166    0.437331    0.304092    11.00000    0.01990    0.02593 =
         0.01586   -0.00164   -0.00092   -0.00737
C002  1    0.135312    0.437708    0.211789    11.00000    0.01877    0.02366 =
         0.01669   -0.00101   -0.00056   -0.00834
C003  1    0.430419    0.611050    0.513211    11.00000    0.02220    0.02496 =
         0.01864   -0.00136   -0.00367   -0.00974
AFIX  43
H003  2    0.448986    0.634400    0.550590    11.00000   -1.20000
AFIX   0
C004  1    0.282455    0.358067    0.294190    11.00000    0.01953    0.02648 =
         0.01749   -0.00166   -0.00133   -0.00727
C005  1    0.175914    0.251787    0.002434    11.00000    0.01404    0.02451 =
         0.01992   -0.00318   -0.00078   -0.00430
C006  1    0.191586    0.327718   -0.004056    11.00000    0.01363    0.02408 =
         0.02107   -0.00260   -0.00260   -0.00439
C007  1    0.186615    0.370680    0.059308    11.00000    0.01413    0.02480 =
         0.02085   -0.00238   -0.00293   -0.00516
C008  1    0.172107    0.214463    0.068794    11.00000    0.01601    0.02189 =
         0.02124   -0.00376   -0.00038   -0.00383
C009  1    0.187897    0.331400    0.123908    11.00000    0.01418    0.02453 =
         0.01973   -0.00429   -0.00199   -0.00565
C00A  1    0.204369    0.592506    0.580728    11.00000    0.01959    0.02529 =
         0.01897   -0.00137   -0.00256   -0.00716
C00B  1    0.270755    0.484708    0.350677    11.00000    0.02177    0.02367 =
         0.01467   -0.00047   -0.00329   -0.00516
C00C  1    0.199633    0.537968    0.391299    11.00000    0.02074    0.02490 =
         0.01804   -0.00242    0.00001   -0.00990
C00D  1    0.488488    0.588019    0.457631    11.00000    0.02025    0.02739 =
         0.02290   -0.00003   -0.00326   -0.00884
AFIX  43
H00D  2    0.546093    0.597260    0.455987    11.00000   -1.20000
AFIX   0
C00E  1    0.055038    0.475783    0.177902    11.00000    0.02144    0.02722 =
         0.01592   -0.00204   -0.00215   -0.00884
AFIX  43
H00E  2    0.038010    0.452977    0.139467    11.00000   -1.20000
AFIX   0
C00F  1    0.316405    0.565550    0.458774    11.00000    0.02143    0.02335 =
         0.01802    0.00013   -0.00247   -0.00740
C00G  1    0.340851    0.764893    0.689874    11.00000    0.01678    0.02520 =
         0.02279   -0.00438   -0.00225   -0.00476
C00H  1    0.205967    0.358655   -0.070461    11.00000    0.01875    0.02575 =
         0.02272   -0.00109   -0.00118   -0.00721
AFIX  43
H00H  2    0.217239    0.408292   -0.075621    11.00000   -1.20000
AFIX   0
C00I  1    0.206027    0.246274    0.127026    11.00000    0.01808    0.02500 =
         0.01730   -0.00184    0.00003   -0.00714
C00J  1    0.163102    0.215296   -0.059034    11.00000    0.01741    0.02506 =
         0.02056   -0.00432   -0.00220   -0.00434
C00K  1    0.296750    0.239623    0.229372    11.00000    0.02048    0.02453 =
         0.02057   -0.00135   -0.00211   -0.00570
C00L  1    0.316566    0.652132    0.761541    11.00000    0.01611    0.02753 =
         0.01774   -0.00435   -0.00077   -0.00616
C00M  1    0.117319    0.514868    0.015220    11.00000    0.02241    0.02567 =
         0.01992   -0.00140   -0.00307   -0.00801
AFIX  23
H00A  2    0.109704    0.499770   -0.032321    11.00000   -1.20000
H00B  2    0.060920    0.517212    0.043255    11.00000   -1.20000
AFIX   0
C00N  1    0.181163    0.249693   -0.125879    11.00000    0.02302    0.02837 =
         0.01862   -0.00541   -0.00167   -0.00546
AFIX  43
H00N  2    0.177068    0.224756   -0.167273    11.00000   -1.20000
AFIX   0
C00O  1    0.158583    0.472596    0.270537    11.00000    0.01933    0.02461 =
         0.01626   -0.00006   -0.00011   -0.00858
C00P  1    0.099928    0.544174    0.294868    11.00000    0.01947    0.02554 =
         0.01760   -0.00309   -0.00004   -0.00757
C00Q  1    0.228235    0.557728    0.457788    11.00000    0.02107    0.02356 =
         0.01887   -0.00198   -0.00311   -0.00691
C00R  1    0.391251    0.861086    0.748024    11.00000    0.02583    0.02357 =
         0.03234   -0.00549   -0.00536   -0.00730
AFIX  43
H00R  2    0.404733    0.909848    0.745212    11.00000   -1.20000
AFIX   0
C00S  1    0.344560    0.720422    0.756096    11.00000    0.01556    0.02436 =
         0.02074   -0.00413   -0.00213   -0.00379
C00T  1    0.464350    0.550707    0.402575    11.00000    0.02097    0.02808 =
         0.01905   -0.00240    0.00043   -0.00712
AFIX  43
H00T  2    0.506616    0.533947    0.364964    11.00000   -1.20000
AFIX   0
C00U  1    0.192189    0.364944    0.191220    11.00000    0.01855    0.02507 =
         0.01684   -0.00123   -0.00185   -0.00869
C00V  1    0.256081    0.321232    0.238303    11.00000    0.01883    0.02439 =
         0.01824   -0.00129   -0.00142   -0.00752
C00W  1    0.374797    0.623550    0.880099    11.00000    0.01532    0.03317 =
         0.01991   -0.00264   -0.00041   -0.00735
C00X  1    0.191614    0.613238    0.709336    11.00000    0.02061    0.02525 =
         0.01801   -0.00216   -0.00174   -0.00812
C00Y  1    0.338329    0.599827    0.820978    11.00000    0.01523    0.02971 =
         0.01893   -0.00272    0.00056   -0.00693
C00Z  1    0.118822    0.571454    0.361449    11.00000    0.02090    0.02734 =
         0.01830   -0.00390    0.00039   -0.00872
C010  1    0.281416    0.620297    0.574608    11.00000    0.01998    0.02367 =
         0.01823   -0.00061   -0.00255   -0.00757
C011  1    0.297299    0.663136    0.632843    11.00000    0.01628    0.02706 =
         0.01817   -0.00271   -0.00180   -0.00619
C012  1    0.518193    0.704622    0.947141    11.00000    0.02509    0.03077 =
         0.02433    0.00142   -0.00699   -0.00961
C013  1    0.342110    0.600728    0.516314    11.00000    0.02195    0.02342 =
         0.01769    0.00088   -0.00357   -0.00786
C014  1    0.001775    0.545070    0.199959    11.00000    0.01949    0.02936 =
         0.02176   -0.00142   -0.00510   -0.00446
AFIX  43
H014  2   -0.050818    0.570728    0.175575    11.00000   -1.20000
AFIX   0
C015  1    0.357528    0.490214    0.350893    11.00000    0.02128    0.02458 =
         0.01742   -0.00095   -0.00322   -0.00552
C016  1    0.134758    0.150428    0.076784    11.00000    0.01859    0.02416 =
         0.02291   -0.00299   -0.00265   -0.00552
C017  1    0.023546    0.579089    0.258248    11.00000    0.02075    0.02556 =
         0.02436   -0.00494   -0.00172   -0.00324
AFIX  43
H017  2   -0.015052    0.627043    0.272728    11.00000   -1.20000
AFIX   0
C018  1    0.175839    0.562947    0.521328    11.00000    0.02036    0.02648 =
         0.01912   -0.00243   -0.00211   -0.00842
C019  1    0.265163    0.202201    0.174645    11.00000    0.02076    0.02321 =
         0.02009   -0.00106   -0.00078   -0.00709
C01A  1    0.388947    0.698102    0.878460    11.00000    0.01456    0.03153 =
         0.02125   -0.00550   -0.00090   -0.00524
C01B  1    0.111210    0.120224    0.143599    11.00000    0.02577    0.03144 =
         0.02134   -0.00360   -0.00195   -0.01200
AFIX  43
H01B  2    0.121508    0.143122    0.184497    11.00000   -1.20000
AFIX   0
C01C  1    0.425086    0.723144    0.941095    11.00000    0.02375    0.03181 =
         0.01983   -0.00309   -0.00426   -0.00932
C01D  1    0.380300    0.537948    0.402131    11.00000    0.02191    0.02314 =
         0.01768   -0.00022   -0.00240   -0.00653
C01E  1    0.154602    0.593560    0.646818    11.00000    0.02083    0.02828 =
         0.01834   -0.00248   -0.00187   -0.00896
C01F  1    0.322143    0.731481    0.626746    11.00000    0.01781    0.02541 =
         0.02008   -0.00214   -0.00128   -0.00600
C01G  1    0.195117    0.452836    0.049361    11.00000    0.01959    0.02570 =
         0.01812   -0.00173   -0.00266   -0.00782
AFIX  23
H01A  2    0.250697    0.451432    0.020519    11.00000   -1.20000
H01C  2    0.203267    0.470190    0.095901    11.00000   -1.20000
AFIX   0
C01H  1    0.134369    0.147141   -0.052016    11.00000    0.02112    0.02479 =
         0.02292   -0.00455   -0.00237   -0.00586
C01I  1    0.332198    0.521795    0.822461    11.00000    0.01966    0.03189 =
         0.02247   -0.00247   -0.00136   -0.00994
AFIX  43
H01I  2    0.307681    0.505148    0.783982    11.00000   -1.20000
AFIX   0
C01J  1    0.268955    0.637056    0.702501    11.00000    0.02046    0.02327 =
         0.01751   -0.00341   -0.00153   -0.00618
C01K  1    0.363872    0.834219    0.687870    11.00000    0.02600    0.02566 =
         0.02511    0.00000   -0.00544   -0.00693
AFIX  43
H01K  2    0.361187    0.864523    0.644907    11.00000   -1.20000
AFIX   0
C01L  1    0.204284    0.318176   -0.130761    11.00000    0.02243    0.02930 =
         0.01845   -0.00030    0.00084   -0.00569
AFIX  43
H01L  2    0.219448    0.338846   -0.175399    11.00000   -1.20000
AFIX   0
C01M  1    0.097250    0.535978    0.529489    11.00000    0.02448    0.03577 =
         0.01945   -0.00543   -0.00365   -0.01364
AFIX  43
H01M  2    0.077599    0.515572    0.490752    11.00000   -1.20000
AFIX   0
C01N  1    0.310778    0.116845    0.166030    11.00000    0.02717    0.02360 =
         0.02486   -0.00313   -0.00717   -0.00528
AFIX  23
H01D  2    0.273951    0.095096    0.136873    11.00000   -1.20000
H01E  2    0.315004    0.088603    0.212569    11.00000   -1.20000
AFIX   0
C01O  1    0.093022    0.036082   -0.234939    11.00000    0.04405    0.03231 =
         0.02049   -0.00415    0.00176   -0.01999
C01P  1    0.360031    0.199143    0.276091    11.00000    0.02780    0.02453 =
         0.02600   -0.00287   -0.00640   -0.00367
AFIX  43
H01P  2    0.386425    0.145105    0.271291    11.00000   -1.20000
AFIX   0
C01Q  1    0.135010    0.619843    0.777047    11.00000    0.02040    0.03400 =
         0.01614   -0.00373   -0.00242   -0.01122
AFIX  23
H01F  2    0.172523    0.621319    0.816737    11.00000   -1.20000
H01G  2    0.111312    0.573858    0.785210    11.00000   -1.20000
AFIX   0
C01R  1    0.349253    0.312945    0.339441    11.00000    0.02623    0.02962 =
         0.02204   -0.00502   -0.00747   -0.00741
AFIX  43
H01R  2    0.368170    0.336860    0.376266    11.00000   -1.20000
AFIX   0
C01S  1    0.116474    0.116479    0.015359    11.00000    0.02407    0.02696 =
         0.02284   -0.00311   -0.00415   -0.00933
C01T  1    0.041974    0.139272   -0.153863    11.00000    0.03110    0.03091 =
         0.02056   -0.00231   -0.00138   -0.01293
C01U  1    0.377472    0.745559    0.816245    11.00000    0.01428    0.02765 =
         0.02262   -0.00648   -0.00218   -0.00433
C01V  1    0.077996    0.567677    0.650638    11.00000    0.02385    0.03582 =
         0.01953   -0.00328    0.00121   -0.01347
AFIX  43
H01V  2    0.043778    0.569296    0.693653    11.00000   -1.20000
AFIX   0
C01W  1    0.119763    0.108901   -0.115887    11.00000    0.02899    0.02641 =
         0.02056   -0.00324   -0.00035   -0.01214
C01X  1    0.386370    0.235662    0.330423    11.00000    0.02942    0.02985 =
         0.02582   -0.00082   -0.01203   -0.00292
AFIX  43
H01X  2    0.430573    0.206204    0.361283    11.00000   -1.20000
AFIX   0
C01Y  1    0.360767    0.470328    0.877954    11.00000    0.02167    0.03219 =
         0.02861    0.00255   -0.00147   -0.01173
AFIX  43
H01Y  2    0.358692    0.417950    0.876586    11.00000   -1.20000
AFIX   0
C01Z  1    0.050068    0.641005    0.390523    11.00000    0.02267    0.03180 =
         0.01984   -0.00663   -0.00320   -0.00448
AFIX  23
H01H  2    0.057481    0.641116    0.441519    11.00000   -1.20000
H01J  2   -0.010936    0.636061    0.383819    11.00000   -1.20000
AFIX   0
C020  1    0.398698    0.818335    0.810081    11.00000    0.02120    0.02631 =
         0.02822   -0.00874   -0.00593   -0.00580
AFIX  43
H020  2    0.418263    0.837205    0.849742    11.00000   -1.20000
AFIX   0
C021  1    0.426868    0.458082    0.293846    11.00000    0.01857    0.03269 =
         0.02418   -0.00950   -0.00095   -0.00674
AFIX  23
H02A  2    0.411962    0.413877    0.273888    11.00000   -1.20000
H02B  2    0.486597    0.438292    0.314384    11.00000   -1.20000
AFIX   0
C022  1    0.050026    0.539030    0.591870    11.00000    0.02438    0.04056 =
         0.02288   -0.00371   -0.00170   -0.01812
AFIX  43
H022  2   -0.002721    0.521537    0.595851    11.00000   -1.20000
AFIX   0
C023  1    0.056139    0.694573    0.773060    11.00000    0.02038    0.03932 =
         0.02130   -0.00559   -0.00116   -0.00876
AFIX  23
H02C  2    0.020235    0.692989    0.732393    11.00000   -1.20000
H02D  2    0.016751    0.695457    0.815845    11.00000   -1.20000
AFIX   0
C024  1    0.134137    0.594695    0.010053    11.00000    0.02537    0.02580 =
         0.03995   -0.00019   -0.00378   -0.00712
AFIX  23
H02E  2    0.146734    0.607871    0.057073    11.00000   -1.20000
H02F  2    0.187820    0.593349   -0.021126    11.00000   -1.20000
AFIX   0
C025  1    0.080444    0.050950    0.025377    11.00000    0.04154    0.03532 =
         0.02695   -0.00342   -0.00764   -0.02160
AFIX  43
H025  2    0.070221    0.026166   -0.014403    11.00000   -1.20000
AFIX   0
C026  1    0.393417    0.494730    0.937424    11.00000    0.02133    0.03921 =
         0.02556    0.00811   -0.00335   -0.01104
AFIX  43
H026  2    0.411192    0.459279    0.976554    11.00000   -1.20000
AFIX   0
C027  1    0.029761    0.102018   -0.212527    11.00000    0.03664    0.03551 =
         0.02157   -0.00093   -0.00536   -0.01585
AFIX  43
H027  2   -0.023341    0.122350   -0.237840    11.00000   -1.20000
AFIX   0
C028  1    0.320753    0.778400    0.557679    11.00000    0.02831    0.02676 =
         0.02151   -0.00143   -0.00153   -0.01082
AFIX  23
H02G  2    0.325972    0.743545    0.518797    11.00000   -1.20000
H02H  2    0.373534    0.799663    0.553618    11.00000   -1.20000
AFIX   0
C029  1    0.399321    0.569069    0.938486    11.00000    0.02062    0.04023 =
         0.01971    0.00051   -0.00326   -0.01080
AFIX  43
H029  2    0.420252    0.585097    0.979026    11.00000   -1.20000
AFIX   0
C02A  1    0.074220    0.059220    0.150462    11.00000    0.04238    0.04214 =
         0.02340    0.00292   -0.00284   -0.02463
AFIX  43
H02I  2    0.057683    0.040876    0.195656    11.00000   -1.20000
AFIX   0
C02B  1    0.367160    0.763768    0.993128    11.00000    0.02807    0.04056 =
         0.02670   -0.00893   -0.00392   -0.00715
C02C  1    0.184469    0.041771   -0.137555    11.00000    0.03507    0.02857 =
         0.02853   -0.00663   -0.00122   -0.01070
C02D  1    0.431146    0.520035    0.234921    11.00000    0.02456    0.04549 =
         0.01962   -0.00723    0.00306   -0.01198
AFIX  23
H02J  2    0.444613    0.564553    0.255493    11.00000   -1.20000
H02K  2    0.481355    0.497733    0.201439    11.00000   -1.20000
AFIX   0
C02E  1    0.054700    0.657126   -0.018094    11.00000    0.03869    0.02863 =
         0.03713    0.00014   -0.00887   -0.00500
AFIX 137
H02L  2    0.041264    0.643811   -0.064268    11.00000   -1.50000
H02M  2    0.069167    0.707204   -0.022319    11.00000   -1.50000
H02N  2    0.002258    0.660770    0.014089    11.00000   -1.50000
AFIX   0
C02F  1    0.085675    0.769537    0.766084    11.00000    0.02680    0.03517 =
         0.02698   -0.00334    0.00033   -0.00597
AFIX  23
H02O  2    0.131355    0.765607    0.727072    11.00000   -1.20000
H02P  2    0.033272    0.813498    0.753719    11.00000   -1.20000
AFIX   0
C02G  1    0.169415    0.006701   -0.196708    11.00000    0.04152    0.02776 =
         0.02972   -0.01004    0.00313   -0.01171
AFIX  43
H02Q  2    0.212910   -0.038794   -0.211280    11.00000   -1.20000
AFIX   0
C02H  1    0.234685    0.845958    0.550109    11.00000    0.03635    0.03059 =
         0.02486    0.00076   -0.00811   -0.00631
AFIX  23
H02R  2    0.227202    0.878356    0.591057    11.00000   -1.20000
H02S  2    0.242099    0.878906    0.507709    11.00000   -1.20000
AFIX   0
C02I  1    0.552545    0.726555    1.005657    11.00000    0.02854    0.03377 =
         0.03422   -0.00027   -0.01421   -0.00904
AFIX  43
H02T  2    0.615811    0.714138    1.009620    11.00000   -1.20000
AFIX   0
C02J  1    0.580285    0.661303    0.891146    11.00000    0.01888    0.04751 =
         0.03040   -0.00286   -0.00383   -0.00716
AFIX 137
H02U  2    0.570172    0.609994    0.888219    11.00000   -1.50000
H02V  2    0.642737    0.655024    0.902723    11.00000   -1.50000
H02W  2    0.568448    0.690635    0.845971    11.00000   -1.50000
AFIX   0
C02K  1    0.496794    0.765937    1.058069    11.00000    0.04158    0.03577 =
         0.03269   -0.00585   -0.01727   -0.00688
C02L  1    0.060524    0.023348    0.090335    11.00000    0.05053    0.04162 =
         0.03095    0.00235   -0.00823   -0.03121
AFIX  43
H02X  2    0.037119   -0.020568    0.095404    11.00000   -1.20000
AFIX   0
C02M  1    0.058335    0.718235    0.355673    11.00000    0.03689    0.03152 =
         0.03022   -0.00555   -0.00245   -0.00639
AFIX  23
H02Y  2    0.055919    0.716684    0.304249    11.00000   -1.20000
H     2    0.117282    0.725538    0.365850    11.00000   -1.20000
AFIX   0
C02N  1    0.124747    0.787357    0.832316    11.00000    0.03132    0.03484 =
         0.03655   -0.00663   -0.00426   -0.01089
AFIX 137
H02Z  2    0.143713    0.835158    0.823680    11.00000   -1.50000
HA    2    0.176669    0.744135    0.845093    11.00000   -1.50000
HB    2    0.078937    0.794216    0.870687    11.00000   -1.50000
AFIX   0
C02O  1    0.405113    0.104355    0.131627    11.00000    0.02599    0.04280 =
         0.04287   -0.01720   -0.00469   -0.00450
AFIX  23
H02   2    0.401706    0.139346    0.088912    11.00000   -1.20000
HC    2    0.444180    0.118874    0.164295    11.00000   -1.20000
AFIX   0
C02P  1    0.345197    0.549927    0.194850    11.00000    0.03143    0.05933 =
         0.02364    0.00121   -0.00230   -0.01343
AFIX  23
H1    2    0.329271    0.505444    0.176322    11.00000   -1.20000
HD    2    0.295478    0.575946    0.227240    11.00000   -1.20000
AFIX   0
C02Q  1    0.404473    0.784442    1.050734    11.00000    0.03794    0.04546 =
         0.03000   -0.01592   -0.00712   -0.00384
AFIX  43
H2    2    0.365558    0.812099    1.086182    11.00000   -1.20000
AFIX   0
C02R  1    0.149821    0.820132    0.544694    11.00000    0.03170    0.04489 =
         0.03965   -0.00265   -0.00763   -0.00715
AFIX  23
H3    2    0.139562    0.790567    0.588576    11.00000   -1.20000
HE    2    0.158552    0.784805    0.505781    11.00000   -1.20000
AFIX   0
C02S  1    0.079936   -0.002622   -0.299750    11.00000    0.05925    0.04152 =
         0.02574   -0.01025   -0.00070   -0.02368
AFIX 137
H4    2    0.016063    0.012571   -0.310111    11.00000   -1.50000
HF    2    0.100667   -0.059230   -0.291607    11.00000   -1.50000
HG    2    0.114601    0.013719   -0.339515    11.00000   -1.50000
AFIX   0
C02T  1   -0.028818    0.210912   -0.131457    11.00000    0.03245    0.04243 =
         0.03252   -0.00956   -0.00991   -0.00563
AFIX 137
H5    2   -0.051741    0.201294   -0.083824    11.00000   -1.50000
HH    2   -0.078283    0.223177   -0.163647    11.00000   -1.50000
HI    2   -0.002393    0.254780   -0.132352    11.00000   -1.50000
AFIX   0
C02U  1    0.266600    0.784212    0.987200    11.00000    0.02637    0.07227 =
         0.03776   -0.02619   -0.00113   -0.00357
AFIX 137
H6    2    0.249825    0.815300    0.943458    11.00000   -1.50000
HJ    2    0.237081    0.814227    1.027067    11.00000   -1.50000
HK    2    0.247565    0.736389    0.987225    11.00000   -1.50000
AFIX   0

C02V  1    0.392243    1.073867    0.686427    11.00000    0.05183    0.04471 =
         0.03587    0.00573   -0.00189   -0.01941
C02W  1    0.269183    0.008735   -0.098400    11.00000    0.04130    0.03775 =
         0.04728   -0.01671   -0.00937    0.00105
AFIX 137
H7    2    0.254537   -0.013620   -0.052528    11.00000   -1.50000
HL    2    0.297596    0.050187   -0.091921    11.00000   -1.50000
HM    2    0.310604   -0.031882   -0.125244    11.00000   -1.50000
AFIX   0

C02X  1    0.484745    1.055047    0.693530    11.00000    0.05717    0.05307 =
         0.04142    0.00785   -0.01192   -0.02034
AFIX  43
H9    2    0.507956    1.076692    0.729671    11.00000   -1.20000
AFIX   0

C02Y  1   -0.016544    0.787029    0.381480    11.00000    0.06898    0.03111 =
         0.03680   -0.00178    0.00158    0.00191
AFIX  23
H8    2   -0.001176    0.835921    0.366263    11.00000   -1.20000
HN    2   -0.020265    0.783512    0.433360    11.00000   -1.20000
AFIX   0

C02Z  1    0.328108    1.129056    0.733519    11.00000    0.06049    0.06265 =
         0.04970   -0.01220    0.01127   -0.02737
AFIX 137
H10   2    0.356033    1.129190    0.778090    11.00000   -1.50000
HO    2    0.273041    1.112455    0.742259    11.00000   -1.50000
HP    2    0.313373    1.181560    0.710958    11.00000   -1.50000
AFIX   0
C030  1    0.420144    0.992127    0.587856    11.00000    0.07085    0.04123 =
         0.04064    0.00405   -0.00650   -0.02056
AFIX  43
H030  2    0.397491    0.970894    0.551136    11.00000   -1.20000
AFIX   0

C031  1    0.447491    0.021475    0.111955    11.00000    0.04660    0.05012 =
         0.03697   -0.01133   -0.00760    0.01300
AFIX  23
H03A  2    0.444784   -0.014117    0.153464    11.00000   -1.20000
H03B  2    0.511594    0.015209    0.098158    11.00000   -1.20000
AFIX   0

C032  1    0.361035    1.041018    0.632653    11.00000    0.05206    0.04408 =
         0.04485    0.00549   -0.00689   -0.01883
AFIX  43
H032  2    0.298221    1.052394    0.626698    11.00000   -1.20000
AFIX   0
C033  1    0.511145    0.973867    0.595752    11.00000    0.06656    0.03726 =
         0.05182    0.00611    0.00548   -0.01035
AFIX  43
H033  2    0.551405    0.939920    0.564983    11.00000   -1.20000
AFIX   0

C034  1    0.067053    0.888030    0.532092    11.00000    0.04050    0.05780 =
         0.05336   -0.01298   -0.01548    0.00126
AFIX 137
H03C  2    0.076621    0.917412    0.488573    11.00000   -1.50000
H03D  2    0.056605    0.922166    0.571371    11.00000   -1.50000
H03E  2    0.014662    0.868211    0.528221    11.00000   -1.50000
AFIX   0
C035  1    0.401532   -0.001326    0.052309    11.00000    0.05833    0.04980 =
         0.04945   -0.02219    0.00255   -0.00711
AFIX 137
H03F  2    0.399272    0.036408    0.012396    11.00000   -1.50000
H03G  2    0.340275   -0.001929    0.067801    11.00000   -1.50000
H03H  2    0.435353   -0.053188    0.038191    11.00000   -1.50000
AFIX   0

C036  1    0.608708    0.733245    0.411532    11.00000    0.06344    0.04854 =
         0.05037    0.00990    0.00367   -0.02683
C037  1    0.535296    0.788793    1.121743    11.00000    0.05874    0.05745 =
         0.04959   -0.02067   -0.03047   -0.00298
AFIX 137
H03I  2    0.591723    0.749881    1.132754    11.00000   -1.50000
H03J  2    0.492294    0.791571    1.161807    11.00000   -1.50000
H03K  2    0.546748    0.839695    1.111805    11.00000   -1.50000
AFIX   0

C038  1    0.629170    0.660257    0.306489    11.00000    0.09147    0.06101 =
         0.04852    0.00171   -0.00265   -0.03643
AFIX  43
H038  2    0.606922    0.651691    0.263437    11.00000   -1.20000
AFIX   0

C039  1    0.543510    1.005440    0.648982    11.00000    0.04795    0.04975 =
         0.06098    0.01296   -0.00476   -0.00791
AFIX  43
H039  2    0.606391    0.993028    0.655012    11.00000   -1.20000
AFIX   0

C03A  1   -0.138390    0.836163    0.650174    11.00000    0.05084    0.07174 =
         0.04321    0.00734   -0.01260   -0.01365
AFIX  43
H03Y  2   -0.112630    0.802921    0.688751    11.00000   -1.20000
AFIX   0
C03B  1   -0.154975    0.803865    0.591097    11.00000    0.03588    0.06516 =
         0.04901   -0.00069    0.00446   -0.01175

C03C  1    0.578582    0.718606    0.348508    11.00000    0.06102    0.06773 =
         0.05869    0.02405   -0.00785   -0.02680
AFIX  43
H03R  2    0.521714    0.749277    0.333485    11.00000   -1.20000
AFIX   0

C03D  1   -0.194337    0.964717    0.599776    11.00000    0.07201    0.06475 =
         0.05062   -0.00243   -0.00584   -0.00562
AFIX  43
H03Z  2   -0.206615    1.019427    0.602444    11.00000   -1.20000
AFIX   0

C03E  1    0.355933    0.606951    0.134427    11.00000    0.04620    0.11827 =
         0.03742    0.03175   -0.00685   -0.02330
AFIX 137
H03L  2    0.401338    0.580041    0.100115    11.00000   -1.50000
H03M  2    0.374981    0.649574    0.152319    11.00000   -1.50000
H03N  2    0.298393    0.627960    0.111935    11.00000   -1.50000
AFIX   0

C03F  1   -0.158140    0.915420    0.654886    11.00000    0.06975    0.07520 =
         0.04114   -0.00216   -0.01147   -0.01527
AFIX  43
H03   2   -0.146596    0.936083    0.696631    11.00000   -1.20000
AFIX   0

C03G  1   -0.108314    0.790156    0.354218    11.00000    0.05054    0.05383 =
         0.06039    0.00830    0.00633    0.01012
AFIX 137
H03O  2   -0.104332    0.790809    0.302906    11.00000   -1.50000
H03P  2   -0.152690    0.837338    0.369312    11.00000   -1.50000
H03Q  2   -0.126732    0.744327    0.372966    11.00000   -1.50000
AFIX   0

C03H  1   -0.194435    0.854553    0.536274    11.00000    0.06466    0.07275 =
         0.04505   -0.00510   -0.01453   -0.00834
AFIX  43
H11   2   -0.208946    0.834068    0.495450    11.00000   -1.20000
AFIX   0

C03I  1    0.692061    0.686746    0.430954    11.00000    0.08204    0.07232 =
         0.07127    0.01560   -0.02298   -0.03970
AFIX  43
H03S  2    0.715494    0.694269    0.473850    11.00000   -1.20000
AFIX   0

C03J  1   -0.212684    0.933451    0.540208    11.00000    0.08480    0.06990 =
         0.04961    0.00301   -0.02289    0.00012
AFIX  43
H12   2   -0.238155    0.966957    0.501691    11.00000   -1.20000
AFIX   0

C03K  1    0.708548    0.616756    0.326948    11.00000    0.10202    0.04889 =
         0.06791   -0.00166   -0.00420   -0.01788
AFIX  43
H03T  2    0.742502    0.576566    0.298526    11.00000   -1.20000
AFIX   0

C03L  1   -0.131408    0.717717    0.585222    11.00000    0.06432    0.06932 =
         0.07788   -0.00287    0.01062   -0.01783
AFIX 137
H13   2   -0.071593    0.699856    0.562346    11.00000   -1.50000
HQ    2   -0.175756    0.704761    0.557330    11.00000   -1.50000
HR    2   -0.131433    0.692081    0.632141    11.00000   -1.50000
AFIX   0

C03M  1    0.741976    0.628722    0.387726    11.00000    0.07743    0.05619 =
         0.12193    0.00898   -0.01340   -0.00519
AFIX  43
H03U  2    0.799459    0.597658    0.401073    11.00000   -1.20000
AFIX   0
C03N  1    0.553659    0.793914    0.457160    11.00000    0.12287    0.07583 =
         0.06852   -0.00950    0.04097   -0.03959
AFIX 137
H03V  2    0.524984    0.840422    0.428191    11.00000   -1.50000
H03W  2    0.592313    0.807159    0.490223    11.00000   -1.50000
H03X  2    0.507337    0.774215    0.483191    11.00000   -1.50000
AFIX   0

PART 1
C03Q  1    0.306987   -0.268916    0.351290    10.50000    0.06704    0.08574 =
         0.07165    0.01532   -0.04525   -0.01109
AFIX 137
H14   2    0.273415   -0.251179    0.394843    10.50000   -1.50000
HS    2    0.371427   -0.285950    0.359697    10.50000   -1.50000
HT    2    0.287876   -0.312430    0.335308    10.50000   -1.50000
AFIX  66
C03R  1    0.289663   -0.205838    0.298276    10.50000    0.03061    0.03234 =
         0.03469    0.00672    0.00031   -0.00411
C03O  1    0.238826   -0.209462    0.241837    10.50000    0.04061    0.04289 =
         0.05555   -0.01680    0.00081   -0.02719
AFIX  43
H15   2    0.215430   -0.252814    0.238736    10.50000   -1.20000
AFIX  65
C03S  1    0.222222   -0.149655    0.189937    10.50000    0.03645    0.09005 =
         0.02934   -0.00630   -0.00365   -0.02584
AFIX  43
H16   2    0.187477   -0.152132    0.151363    10.50000   -1.20000
AFIX  65
C03T  1    0.256454   -0.086223    0.194474    10.50000    0.05014    0.04268 =
         0.08536    0.02797    0.02451    0.01431
AFIX  43
H17   2    0.245105   -0.045348    0.159002    10.50000   -1.20000
AFIX  65
C03U  1    0.307290   -0.082598    0.250912    10.50000    0.04206    0.03335 =
         0.07833   -0.00229   -0.00020   -0.01475
AFIX  43
H18   2    0.330686   -0.039246    0.254013    10.50000   -1.20000
AFIX  65
C03P  1    0.323895   -0.142405    0.302814    10.50000    0.05292    0.08029 =
         0.03899   -0.02248   -0.00025   -0.02109
AFIX  43
H19   2    0.358640   -0.139928    0.341387    10.50000   -1.20000
AFIX   0
PART 2
C1    1    0.232668   -0.101918    0.182724    10.50000    0.22633    0.25351 =
         0.23893    0.04677    0.11645   -0.02594
AFIX 137
H1A   2    0.166849   -0.084769    0.183893    10.50000   -1.50000
H1B   2    0.255136   -0.122741    0.137101    10.50000   -1.50000
H1C   2    0.256137   -0.057675    0.190009    10.50000   -1.50000
AFIX  66
C5    1    0.296801   -0.127059    0.286638    10.50000    0.10130    0.11341 =
         0.14577   -0.00297   -0.00567   -0.06192
AFIX  43
H5A   2    0.297780   -0.074184    0.281193    10.50000   -1.20000
AFIX  65
C03V  1    0.331347   -0.172124    0.345888    10.50000    0.13608    0.09949 =
         0.13358    0.00701   -0.00107   -0.03785
AFIX  43
H20   2    0.355937   -0.150049    0.380938    10.50000   -1.20000
AFIX  65
C6    1    0.329915   -0.249488    0.353854    10.50000    0.07341    0.07533 =
         0.08924   -0.02268   -0.00250    0.00006
AFIX  43
H6A   2    0.353525   -0.280288    0.394349    10.50000   -1.20000
AFIX  65
C4    1    0.293936   -0.281788    0.302571    10.50000    0.07575    0.08096 =
         0.06664   -0.01613   -0.01847    0.00829
AFIX  43
H4A   2    0.292957   -0.334662    0.308015    10.50000   -1.20000
AFIX  65
C2    1    0.259389   -0.236723    0.243320    10.50000    0.09273    0.11797 =
         0.08368   -0.03147    0.01195    0.01923
AFIX  43
H2A   2    0.234800   -0.258799    0.208270    10.50000   -1.20000
AFIX  65
C3    1    0.260822   -0.159359    0.235353    10.50000    0.08058    0.09388 =
         0.06523    0.03138    0.03315    0.02903
AFIX   0
HKLF 4




REM  1_a.res in P-1
REM R1 =  0.0585 for   15600 Fo > 4sig(Fo)  and  0.0652 for all   17695 data
REM   1300 parameters refined using     99 restraints

END

WGHT      0.0701      3.8496

REM Highest difference peak  0.446,  deepest hole -0.345,  1-sigma level  0.063
Q1    1   0.6174  0.7434  0.2888  11.00000  0.05    0.45
Q2    1   0.2335  1.2803  0.6820  11.00000  0.05    0.40
Q3    1   0.3048  1.2344  0.7024  11.00000  0.05    0.38
Q4    1  -0.0845  0.8203  0.4015  11.00000  0.05    0.36
Q5    1   0.3059 -0.0590  0.2208  11.00000  0.05    0.35
Q6    1   0.7706  0.6447  0.3240  11.00000  0.05    0.33
Q7    1   0.2884 -0.2113  0.3217  11.00000  0.05    0.32
Q8    1   0.4889  0.8392  1.1410  11.00000  0.05    0.30
Q9    1   0.0814  0.0774 -0.2302  11.00000  0.05    0.30
Q10   1   0.5607  0.8601  0.4570  11.00000  0.05    0.29
;
_shelx_res_checksum              41820
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2248471'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H54)'
_chemical_formula_sum            'C116 H108'
_chemical_formula_weight         1502.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.1031(13)
_cell_length_b                   18.2874(6)
_cell_length_c                   30.6172(10)
_cell_angle_alpha                90
_cell_angle_beta                 123.328(2)
_cell_angle_gamma                90
_cell_volume                     17357.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100.0
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      66.78
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1580 before and 0.1081 after correction.
The Ratio of minimum to maximum transmission is 0.6168.
The \l/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6432
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            154547
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.970
_diffrn_reflns_theta_max         66.970
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12636
_reflns_number_total             15370
_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.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         15370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+17.4962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H02L(0.65) H02M(0.65) H02N(0.35) H02O(0.35) C035(0.65) H03G(0.65)
 H03H(0.65) C038(0.65) H03L(0.65) H03M(0.65) H03N(0.65) C1(0.35) H1A(0.35)
 H1B(0.35) H1C(0.35) C2(0.35) H2A(0.35) H2B(0.35)
3.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C01E(H01H,H01J), C01N(H01A,H01C), C01S(H01K,H01M), C01X(H01E,
 H01F), C023(H02A,H02B), C02C(H02D,H02E), C02I(H1,HB), C02L(H02L,H02M),
 C02L(H02N,H02O), C02V(H7,HI), C02X(H9,HL), C035(H03G,H03H), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00K(H00K), C00M(H00M), C00T(H00T), C00V(H00V),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C015(H015), C019(H019),
 C01B(H01B), C01C(H01G), C01D(H01D), C01I(H01I), C01L(H01L), C01Q(H01Q),
 C01R(H01R), C01T(H01T), C01V(H01V), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C024(H024), C026(H026), C029(H029), C02B(H02C), C02E(H02F),
 C02H(H02J), C02J(H02K), C02M(H02P), C02O(H3), C02T(H5), C02Z(H02Z)
3.c Idealised Me refined as rotating group:
 C02A(H02,H,HA), C02G(H02G,H02H,H02I), C02K(H2,HC,HD), C02N(H02Q,H02R,H02S),
 C02Q(H4,HE,HF), C02R(H02T,H02U,H02V), C02U(H6,HG,HH), C02W(H8,HJ,HK),
 C02Y(H02W,H02X,H02Y), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C033(H03O,
 H03P,H03Q), C034(H03R,H03S,H03T), C036(H03I,H03J,H03K), C037(H03U,H03V,H03W),
 C038(H03L,H03M,H03N), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C001 C 0.84094(5) 0.62336(9) 0.73860(6) 0.0177(3) Uani 1 1 d . . . . .
C002 C 0.72295(6) 0.41870(9) 0.64701(6) 0.0168(3) Uani 1 1 d . . . . .
C003 C 0.76670(6) 0.57503(9) 0.67386(6) 0.0177(3) Uani 1 1 d . . . . .
C004 C 0.75940(5) 0.44295(9) 0.64711(6) 0.0167(3) Uani 1 1 d . . . . .
C005 C 0.70435(6) 0.95589(9) 0.66710(6) 0.0184(4) Uani 1 1 d . . . . .
C006 C 0.73905(6) 1.00793(9) 0.68224(6) 0.0184(4) Uani 1 1 d . . . . .
C007 C 0.70359(6) 0.89139(9) 0.64395(6) 0.0185(4) Uani 1 1 d . . . . .
C008 C 0.70487(6) 0.33259(9) 0.57594(6) 0.0172(3) Uani 1 1 d . . . . .
C009 C 0.79506(6) 0.63653(9) 0.70346(6) 0.0182(3) Uani 1 1 d . . . . .
C00A C 0.92762(6) 0.59439(10) 0.81677(7) 0.0201(4) Uani 1 1 d . . . . .
C00B C 0.69481(6) 0.36523(9) 0.60971(6) 0.0175(3) Uani 1 1 d . . . . .
C00C C 0.65636(6) 0.34678(9) 0.60751(7) 0.0198(4) Uani 1 1 d . . . . .
H00C H 0.636212 0.313973 0.581342 0.024 Uiso 1 1 calc R U . . .
C00D C 0.67281(6) 0.28340(9) 0.53309(7) 0.0188(4) Uani 1 1 d . . . . .
C00E C 0.77076(6) 0.92354(9) 0.64874(6) 0.0189(4) Uani 1 1 d . . . . .
C00F C 0.80806(6) 0.89757(10) 0.65128(7) 0.0213(4) Uani 1 1 d . . . . .
C00G C 0.85796(5) 0.55446(9) 0.74022(6) 0.0175(3) Uani 1 1 d . . . . .
C00H C 0.81503(6) 0.41434(9) 0.62923(6) 0.0181(4) Uani 1 1 d . . . . .
C00I C 0.83098(5) 0.50349(9) 0.69752(6) 0.0171(3) Uani 1 1 d . . . . .
C00J C 0.75903(6) 0.30891(10) 0.55449(7) 0.0216(4) Uani 1 1 d . . . . .
H00J H 0.740789 0.273149 0.529490 0.026 Uiso 1 1 calc R U . . .
C00K C 0.71420(6) 0.44453(9) 0.68425(7) 0.0189(4) Uani 1 1 d . . . . .
H00K H 0.733877 0.477218 0.710933 0.023 Uiso 1 1 calc R U . . .
C00L C 0.52080(6) 0.73270(11) 0.55563(7) 0.0251(4) Uani 1 1 d . . . . .
C00M C 0.74235(6) 1.07278(9) 0.70732(7) 0.0217(4) Uani 1 1 d . . . . .
H00M H 0.719046 1.087781 0.709848 0.026 Uiso 1 1 calc R U . . .
C00N C 0.74501(6) 0.34708(9) 0.58304(6) 0.0179(3) Uani 1 1 d . . . . .
C00O C 0.86851(6) 0.68130(9) 0.77143(6) 0.0189(4) Uani 1 1 d . . . . .
C00P C 0.77275(5) 0.40188(9) 0.61973(6) 0.0164(3) Uani 1 1 d . . . . .
C00Q C 0.84495(5) 0.46259(9) 0.67207(6) 0.0179(3) Uani 1 1 d . . . . .
C00R C 0.71885(6) 0.59201(9) 0.63788(7) 0.0191(4) Uani 1 1 d . . . . .
H00A H 0.710042 0.623786 0.656620 0.023 Uiso 1 1 calc R U . . .
H00B H 0.702304 0.545860 0.629056 0.023 Uiso 1 1 calc R U . . .
C00S C 0.66749(6) 0.81773(9) 0.54840(7) 0.0205(4) Uani 1 1 d . . . . .
C00T C 0.77957(6) 0.70566(9) 0.70273(7) 0.0206(4) Uani 1 1 d . . . . .
H00T H 0.749435 0.714630 0.680839 0.025 Uiso 1 1 calc R U . . .
C00U C 0.89999(6) 0.53658(9) 0.78367(6) 0.0181(3) Uani 1 1 d . . . . .
C00V C 0.64808(6) 0.37543(10) 0.64232(7) 0.0213(4) Uani 1 1 d . . . . .
H00V H 0.622078 0.363271 0.639739 0.026 Uiso 1 1 calc R U . . .
C00W C 0.77397(6) 0.98698(9) 0.67665(6) 0.0188(4) Uani 1 1 d . . . . .
C00X C 0.78414(6) 0.50843(9) 0.67487(6) 0.0178(3) Uani 1 1 d . . . . .
C00Y C 0.72878(6) 0.88556(9) 0.62022(7) 0.0179(3) Uani 1 1 d . . . . .
C00Z C 0.91473(6) 0.46318(10) 0.79687(7) 0.0210(4) Uani 1 1 d . . . . .
H00Z H 0.896012 0.424324 0.776354 0.025 Uiso 1 1 calc R U . . .
C010 C 0.60053(6) 0.73944(10) 0.59569(7) 0.0217(4) Uani 1 1 d . . . . .
C011 C 0.82634(6) 0.37453(10) 0.60009(7) 0.0222(4) Uani 1 1 d . . . . .
H011 H 0.853874 0.382258 0.605618 0.027 Uiso 1 1 calc R U . . .
C012 C 0.80727(6) 0.76313(10) 0.73357(7) 0.0232(4) Uani 1 1 d . . . . .
H012 H 0.795680 0.810282 0.731475 0.028 Uiso 1 1 calc R U . . .
C013 C 0.85066(6) 0.75169(10) 0.76645(7) 0.0220(4) Uani 1 1 d . . . . .
H013 H 0.869039 0.791323 0.786171 0.026 Uiso 1 1 calc R U . . .
C014 C 0.81222(6) 1.03084(10) 0.70109(7) 0.0217(4) Uani 1 1 d . . . . .
C015 C 0.67814(6) 0.42319(10) 0.68224(7) 0.0210(4) Uani 1 1 d . . . . .
H015 H 0.673159 0.440446 0.707752 0.025 Uiso 1 1 calc R U . . .
C016 C 0.91283(6) 0.66688(10) 0.80786(7) 0.0204(4) Uani 1 1 d . . . . .
C017 C 0.62464(6) 0.76278(9) 0.64812(7) 0.0207(4) Uani 1 1 d . . . . .
C018 C 0.67006(6) 0.20966(10) 0.54273(7) 0.0229(4) Uani 1 1 d . . . . .
C019 C 0.97034(6) 0.57540(10) 0.85949(7) 0.0247(4) Uani 1 1 d . . . . .
H019 H 0.989640 0.613049 0.881008 0.030 Uiso 1 1 calc R U . . .
C01A C 0.56001(6) 0.69598(10) 0.57527(7) 0.0219(4) Uani 1 1 d . . . . .
C01B C 0.68785(6) 0.82492(10) 0.72138(7) 0.0231(4) Uani 1 1 d . . . . .
H01B H 0.714058 0.851028 0.734946 0.028 Uiso 1 1 calc R U . . .
C01C C 0.61242(6) 0.26835(11) 0.44400(7) 0.0250(4) Uani 1 1 d . . . . .
H01G H 0.592963 0.288379 0.410271 0.030 Uiso 1 1 calc R U . . .
C01D C 0.48355(6) 0.69154(12) 0.53782(7) 0.0287(4) Uani 1 1 d . . . . .
H01D H 0.457139 0.716236 0.525745 0.034 Uiso 1 1 calc R U . . .
C01E C 0.88937(6) 0.47408(10) 0.68168(7) 0.0208(4) Uani 1 1 d . . . . .
H01H H 0.910395 0.485033 0.719121 0.025 Uiso 1 1 calc R U . . .
H01J H 0.898702 0.428620 0.673095 0.025 Uiso 1 1 calc R U . . .
C01F C 0.67245(6) 0.83289(9) 0.63131(7) 0.0193(4) Uani 1 1 d . . . . .
C01G C 0.70870(6) 0.85665(9) 0.57067(7) 0.0196(4) Uani 1 1 d . . . . .
C01H C 0.84603(6) 0.94242(11) 0.67516(7) 0.0248(4) Uani 1 1 d . . . . .
C01I C 0.59176(6) 0.73265(10) 0.50960(7) 0.0247(4) Uani 1 1 d . . . . .
H01I H 0.566086 0.704810 0.495738 0.030 Uiso 1 1 calc R U . . .
C01J C 0.65176(6) 0.80226(9) 0.58120(7) 0.0197(4) Uani 1 1 d . . . . .
C01K C 0.61458(6) 0.75662(9) 0.56250(7) 0.0212(4) Uani 1 1 d . . . . .
C01L C 0.67559(6) 0.80491(9) 0.75420(7) 0.0244(4) Uani 1 1 d . . . . .
H01L H 0.693290 0.816732 0.790312 0.029 Uiso 1 1 calc R U . . .
C01M C 0.94341(6) 0.72868(10) 0.83539(7) 0.0247(4) Uani 1 1 d . . . . .
C01N C 0.66791(6) 0.97984(10) 0.67281(7) 0.0208(4) Uani 1 1 d . . . . .
H01A H 0.680230 1.004731 0.706879 0.025 Uiso 1 1 calc R U . . .
H01C H 0.652063 0.936137 0.672579 0.025 Uiso 1 1 calc R U . . .
C01O C 0.66215(6) 0.80752(9) 0.66704(7) 0.0210(4) Uani 1 1 d . . . . .
C01P C 0.84761(6) 1.00893(11) 0.69908(7) 0.0247(4) Uani 1 1 d . . . . .
C01Q C 0.79837(6) 0.32304(10) 0.56258(7) 0.0237(4) Uani 1 1 d . . . . .
H01Q H 0.806946 0.297759 0.542613 0.028 Uiso 1 1 calc R U . . .
C01R C 0.81022(6) 0.82684(10) 0.63326(7) 0.0245(4) Uani 1 1 d . . . . .
H01R H 0.786300 0.794712 0.620112 0.029 Uiso 1 1 calc R U . . .
C01S C 0.70748(6) 0.62999(10) 0.58722(7) 0.0227(4) Uani 1 1 d . . . . .
H01K H 0.677756 0.649519 0.569363 0.027 Uiso 1 1 calc R U . . .
H01M H 0.727258 0.671836 0.595941 0.027 Uiso 1 1 calc R U . . .
C01T C 0.77932(6) 1.11722(10) 0.72922(7) 0.0245(4) Uani 1 1 d . . . . .
H01T H 0.780366 1.162076 0.745530 0.029 Uiso 1 1 calc R U . . .
C01U C 0.64404(6) 0.31313(10) 0.48318(7) 0.0206(4) Uani 1 1 d . . . . .
C01V C 0.81351(6) 1.09636(10) 0.72718(7) 0.0251(4) Uani 1 1 d . . . . .
H01V H 0.838703 1.125923 0.743397 0.030 Uiso 1 1 calc R U . . .
C01W C 0.88738(6) 1.05601(11) 0.72610(8) 0.0287(4) Uani 1 1 d . . . . .
C01X C 0.69745(6) 0.93097(10) 0.49411(7) 0.0258(4) Uani 1 1 d . . . . .
H01E H 0.705272 0.931778 0.467970 0.031 Uiso 1 1 calc R U . . .
H01F H 0.666493 0.918150 0.475565 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.60860(6) 0.19532(11) 0.45294(8) 0.0268(4) Uani 1 1 d . . . . .
C01Z C 0.98360(6) 0.50497(11) 0.86967(7) 0.0279(4) Uani 1 1 d . . . . .
H01Z H 1.012099 0.493882 0.897937 0.033 Uiso 1 1 calc R U . . .
C020 C 0.95537(6) 0.44748(10) 0.83855(7) 0.0255(4) Uani 1 1 d . . . . .
H020 H 0.964695 0.398099 0.846665 0.031 Uiso 1 1 calc R U . . .
C021 C 0.61217(6) 0.74482(10) 0.68365(7) 0.0238(4) Uani 1 1 d . . . . .
H021 H 0.586585 0.717415 0.671482 0.029 Uiso 1 1 calc R U . . .
C022 C 0.63767(6) 0.16676(10) 0.50221(8) 0.0263(4) Uani 1 1 d . . . . .
H022 H 0.635545 0.116636 0.508644 0.032 Uiso 1 1 calc R U . . .
C023 C 0.72401(6) 0.87111(10) 0.53468(7) 0.0213(4) Uani 1 1 d . . . . .
H02A H 0.722027 0.825314 0.516229 0.026 Uiso 1 1 calc R U . . .
H02B H 0.754682 0.886113 0.555860 0.026 Uiso 1 1 calc R U . . .
C024 C 0.60652(6) 0.74938(10) 0.47873(7) 0.0265(4) Uani 1 1 d . . . . .
H024 H 0.590789 0.733303 0.443419 0.032 Uiso 1 1 calc R U . . .
C025 C 0.56134(6) 0.61957(10) 0.57594(7) 0.0256(4) Uani 1 1 d . . . . .
C026 C 0.64461(6) 0.79001(10) 0.49810(7) 0.0239(4) Uani 1 1 d . . . . .
H026 H 0.654850 0.798591 0.476121 0.029 Uiso 1 1 calc R U . . .
C027 C 0.48384(6) 0.61616(12) 0.53720(7) 0.0300(4) Uani 1 1 d . . . . .
C028 C 0.96382(6) 0.75928(11) 0.81227(8) 0.0312(4) Uani 1 1 d . . . . .
C029 C 0.84569(7) 0.80414(11) 0.63440(8) 0.0304(4) Uani 1 1 d . . . . .
H029 H 0.846290 0.756657 0.622226 0.036 Uiso 1 1 calc R U . . .
C02A C 0.64764(6) 0.39241(10) 0.47234(7) 0.0273(4) Uani 1 1 d . . . . .
H02 H 0.647512 0.423270 0.498423 0.041 Uiso 1 1 calc R U . . .
H H 0.623146 0.405471 0.437363 0.041 Uiso 1 1 calc R U . . .
HA H 0.674603 0.399966 0.474203 0.041 Uiso 1 1 calc R U . . .
C02B C 0.63641(6) 0.76642(10) 0.73446(7) 0.0249(4) Uani 1 1 d . . . . .
H02C H 0.626980 0.755602 0.756989 0.030 Uiso 1 1 calc R U . . .
C02C C 0.70397(7) 1.00735(11) 0.51731(8) 0.0306(4) Uani 1 1 d . . . . .
H02D H 0.681985 1.040445 0.490054 0.037 Uiso 1 1 calc R U . . .
H02E H 0.699107 1.005396 0.546014 0.037 Uiso 1 1 calc R U . . .
C02D C 0.95196(6) 0.75571(11) 0.88296(8) 0.0294(4) Uani 1 1 d . . . . .
C02E C 0.52304(6) 0.58066(11) 0.55600(8) 0.0302(4) Uani 1 1 d . . . . .
H02F H 0.523641 0.528763 0.555191 0.036 Uiso 1 1 calc R U . . .
C02F C 0.88966(7) 1.11834(12) 0.70115(8) 0.0326(5) Uani 1 1 d . . . . .
C02G C 0.51859(7) 0.81491(12) 0.55194(9) 0.0355(5) Uani 1 1 d . . . . .
H02G H 0.540980 0.835959 0.585617 0.053 Uiso 1 1 calc R U . . .
H02H H 0.490166 0.831362 0.542994 0.053 Uiso 1 1 calc R U . . .
H02I H 0.523181 0.830877 0.524796 0.053 Uiso 1 1 calc R U . . .
C02H C 0.88210(6) 0.91706(12) 0.67398(8) 0.0313(4) Uani 1 1 d . . . . .
H02J H 0.906888 0.947268 0.687786 0.038 Uiso 1 1 calc R U . . .
C02I C 0.71055(7) 0.57896(12) 0.55002(8) 0.0328(5) Uani 1 1 d . . . . .
H1 H 0.741114 0.565251 0.565811 0.039 Uiso 1 1 calc R U . . .
HB H 0.694204 0.533675 0.545462 0.039 Uiso 1 1 calc R U . . .
C02J C 0.88158(7) 0.85108(12) 0.65364(8) 0.0332(5) Uani 1 1 d . . . . .
H02K H 0.905489 0.836245 0.652295 0.040 Uiso 1 1 calc R U . . .
C02K C 0.70090(7) 0.17700(11) 0.59571(8) 0.0317(5) Uani 1 1 d . . . . .
H2 H 0.730588 0.187820 0.606574 0.048 Uiso 1 1 calc R U . . .
HC H 0.696746 0.123907 0.594071 0.048 Uiso 1 1 calc R U . . .
HD H 0.695490 0.197965 0.621053 0.048 Uiso 1 1 calc R U . . .
C02L C 0.63640(7) 1.03160(12) 0.62890(8) 0.0338(5) Uani 1 1 d . . . . .
H02L H 0.652453 1.071404 0.624892 0.041 Uiso 0.65 1 calc R U P A 1
H02M H 0.616584 1.053755 0.637341 0.041 Uiso 0.65 1 calc R U P A 1
H02N H 0.613461 1.041777 0.635290 0.041 Uiso 0.35 1 calc R U P B 2
H02O H 0.652319 1.078080 0.635640 0.041 Uiso 0.35 1 calc R U P B 2
C02M C 0.92532(7) 1.16493(13) 0.72932(9) 0.0392(5) Uani 1 1 d . . . . .
H02P H 0.927391 1.206859 0.712503 0.047 Uiso 1 1 calc R U . . .
C02N C 0.60357(7) 0.57955(11) 0.59766(9) 0.0364(5) Uani 1 1 d . . . . .
H02Q H 0.598469 0.526689 0.595323 0.055 Uiso 1 1 calc R U . . .
H02R H 0.623735 0.593369 0.634313 0.055 Uiso 1 1 calc R U . . .
H02S H 0.615864 0.592650 0.577416 0.055 Uiso 1 1 calc R U . . .
C02O C 0.98057(7) 0.81381(11) 0.90668(9) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.985996 0.832919 0.938618 0.048 Uiso 1 1 calc R U . . .
C02P C 0.91996(7) 1.04092(13) 0.77820(8) 0.0355(5) Uani 1 1 d . . . . .
C02Q C 0.95437(7) 0.73083(13) 0.76114(9) 0.0401(5) Uani 1 1 d . . . . .
H4 H 0.967461 0.763197 0.748068 0.060 Uiso 1 1 calc R U . . .
HE H 0.923084 0.729149 0.735824 0.060 Uiso 1 1 calc R U . . .
HF H 0.966367 0.681519 0.766069 0.060 Uiso 1 1 calc R U . . .
C02R C 0.74851(7) 1.03954(11) 0.53845(9) 0.0373(5) Uani 1 1 d . . . . .
H02T H 0.753969 1.040675 0.510573 0.056 Uiso 1 1 calc R U . . .
H02U H 0.770415 1.009274 0.567382 0.056 Uiso 1 1 calc R U . . .
H02V H 0.749782 1.089368 0.551008 0.056 Uiso 1 1 calc R U . . .
C02S C 1.00142(7) 0.84460(11) 0.88478(10) 0.0453(6) Uani 1 1 d . . . . .
C02T C 0.99264(7) 0.81666(12) 0.83785(10) 0.0421(6) Uani 1 1 d . . . . .
H5 H 1.006742 0.837331 0.822611 0.050 Uiso 1 1 calc R U . . .
C02U C 0.57338(7) 0.14812(13) 0.41017(9) 0.0387(5) Uani 1 1 d . . . . .
H6 H 0.546851 0.154201 0.409526 0.058 Uiso 1 1 calc R U . . .
HG H 0.582330 0.096739 0.416912 0.058 Uiso 1 1 calc R U . . .
HH H 0.568145 0.162835 0.376368 0.058 Uiso 1 1 calc R U . . .
C02V C 0.93349(7) 0.56191(13) 0.66427(9) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.950834 0.573178 0.702118 0.047 Uiso 1 1 calc R U . . .
HI H 0.948048 0.521730 0.658074 0.047 Uiso 1 1 calc R U . . .
C02W C 0.93046(7) 0.72162(12) 0.90775(8) 0.0370(5) Uani 1 1 d . . . . .
H8 H 0.941579 0.671960 0.919391 0.055 Uiso 1 1 calc R U . . .
HJ H 0.899227 0.719652 0.882155 0.055 Uiso 1 1 calc R U . . .
HK H 0.936580 0.751059 0.937843 0.055 Uiso 1 1 calc R U . . .
C02X C 0.88891(7) 0.53660(13) 0.64861(9) 0.0394(5) Uani 1 1 d . . . . .
H9 H 0.872681 0.520899 0.611587 0.047 Uiso 1 1 calc R U . . .
HL H 0.873337 0.578538 0.651258 0.047 Uiso 1 1 calc R U . . .
C02Y C 0.44270(7) 0.57351(14) 0.51660(10) 0.0465(6) Uani 1 1 d . . . . .
H02W H 0.444439 0.527028 0.501927 0.070 Uiso 1 1 calc R U . . .
H02X H 0.418198 0.601950 0.489307 0.070 Uiso 1 1 calc R U . . .
H02Y H 0.438741 0.563857 0.545196 0.070 Uiso 1 1 calc R U . . .
C02Z C 0.95452(7) 1.08911(14) 0.80475(9) 0.0431(6) Uani 1 1 d . . . . .
H02Z H 0.976627 1.079087 0.840110 0.052 Uiso 1 1 calc R U . . .
C030 C 0.95766(7) 1.15138(14) 0.78112(10) 0.0446(6) Uani 1 1 d . . . . .
C031 C 0.85349(8) 1.13782(14) 0.64656(9) 0.0444(6) Uani 1 1 d . . . . .
H03A H 0.828648 1.154943 0.646963 0.067 Uiso 1 1 calc R U . . .
H03B H 0.845244 1.094597 0.624094 0.067 Uiso 1 1 calc R U . . .
H03C H 0.862994 1.176629 0.633023 0.067 Uiso 1 1 calc R U . . .
C032 C 0.91720(7) 0.97527(14) 0.80599(9) 0.0450(6) Uani 1 1 d . . . . .
H03D H 0.918485 0.930500 0.789313 0.067 Uiso 1 1 calc R U . . .
H03E H 0.889936 0.976627 0.804029 0.067 Uiso 1 1 calc R U . . .
H03F H 0.941370 0.976010 0.842711 0.067 Uiso 1 1 calc R U . . .
C033 C 0.69312(8) 0.61312(14) 0.49674(9) 0.0437(6) Uani 1 1 d . . . . .
H03O H 0.696165 0.578375 0.474591 0.066 Uiso 1 1 calc R U . . .
H03P H 0.709369 0.657716 0.500918 0.066 Uiso 1 1 calc R U . . .
H03Q H 0.662578 0.625278 0.480346 0.066 Uiso 1 1 calc R U . . .
C034 C 0.93182(9) 0.62903(15) 0.63406(12) 0.0541(7) Uani 1 1 d . . . . .
H03R H 0.918072 0.616341 0.597103 0.081 Uiso 1 1 calc R U . . .
H03S H 0.961192 0.646582 0.648163 0.081 Uiso 1 1 calc R U . . .
H03T H 0.915101 0.667508 0.637422 0.081 Uiso 1 1 calc R U . . .
C035 C 0.60976(17) 0.9861(3) 0.57631(19) 0.0321(10) Uani 0.65 1 d . . P C 1
H03G H 0.628811 0.972944 0.564254 0.038 Uiso 0.65 1 calc R U P C 1
H03H H 0.599420 0.940157 0.582997 0.038 Uiso 0.65 1 calc R U P C 1
C036 C 0.99473(9) 1.20412(18) 0.81173(12) 0.0638(9) Uani 1 1 d . . . . .
H03I H 1.020769 1.183766 0.815602 0.096 Uiso 1 1 calc R U . . .
H03J H 0.999827 1.211957 0.846367 0.096 Uiso 1 1 calc R U . . .
H03K H 0.987623 1.250849 0.793078 0.096 Uiso 1 1 calc R U . . .
C037 C 1.03215(8) 0.90786(13) 0.91078(13) 0.0681(10) Uani 1 1 d . . . . .
H03U H 1.019082 0.952333 0.890094 0.102 Uiso 1 1 calc R U . . .
H03V H 1.059088 0.897347 0.913187 0.102 Uiso 1 1 calc R U . . .
H03W H 1.038250 0.914988 0.945959 0.102 Uiso 1 1 calc R U . . .
C038 C 0.57091(11) 1.0299(2) 0.53327(13) 0.0389(8) Uani 0.65 1 d . . P C 1
H03L H 0.555862 1.001297 0.500877 0.058 Uiso 0.65 1 calc R U P C 1
H03M H 0.581023 1.075981 0.527280 0.058 Uiso 0.65 1 calc R U P C 1
H03N H 0.551113 1.040307 0.544254 0.058 Uiso 0.65 1 calc R U P C 1
C1 C 0.5800(3) 0.9669(5) 0.5603(3) 0.059(2) Uani 0.35 1 d . . P C 2
H1A H 0.567245 0.951331 0.524008 0.089 Uiso 0.35 1 calc R U P C 2
H1B H 0.557761 0.989935 0.563609 0.089 Uiso 0.35 1 calc R U P C 2
H1C H 0.591701 0.924169 0.583369 0.089 Uiso 0.35 1 calc R U P C 2
C2 C 0.6149(4) 1.0197(6) 0.5751(4) 0.045(3) Uani 0.35 1 d . . P C 2
H2A H 0.635173 0.999957 0.566515 0.053 Uiso 0.35 1 calc R U P C 2
H2B H 0.602868 1.066222 0.555886 0.053 Uiso 0.35 1 calc R U P C 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
C001 0.0199(9) 0.0178(9) 0.0134(8) -0.0003(7) 0.0080(7) -0.0003(7)
C002 0.0214(9) 0.0116(8) 0.0142(8) 0.0010(6) 0.0079(7) 0.0010(7)
C003 0.0206(9) 0.0170(9) 0.0142(8) -0.0002(7) 0.0088(7) 0.0001(7)
C004 0.0182(8) 0.0139(8) 0.0128(8) 0.0014(6) 0.0053(7) 0.0016(7)
C005 0.0215(9) 0.0169(9) 0.0148(8) 0.0021(7) 0.0088(7) 0.0008(7)
C006 0.0224(9) 0.0164(8) 0.0129(8) 0.0045(7) 0.0075(7) 0.0011(7)
C007 0.0213(9) 0.0165(8) 0.0154(8) 0.0022(7) 0.0086(7) 0.0005(7)
C008 0.0215(9) 0.0124(8) 0.0135(8) 0.0014(6) 0.0068(7) 0.0000(7)
C009 0.0218(9) 0.0174(9) 0.0138(8) 0.0007(7) 0.0087(7) 0.0014(7)
C00A 0.0212(9) 0.0208(9) 0.0163(8) -0.0020(7) 0.0090(7) -0.0008(7)
C00B 0.0217(9) 0.0124(8) 0.0148(8) 0.0017(6) 0.0076(7) 0.0011(7)
C00C 0.0217(9) 0.0151(8) 0.0178(8) -0.0011(7) 0.0079(7) -0.0033(7)
C00D 0.0205(9) 0.0186(9) 0.0179(8) -0.0039(7) 0.0109(7) -0.0024(7)
C00E 0.0233(9) 0.0162(9) 0.0155(8) 0.0024(7) 0.0095(7) -0.0002(7)
C00F 0.0252(9) 0.0207(9) 0.0165(8) 0.0030(7) 0.0104(8) 0.0017(8)
C00G 0.0196(9) 0.0164(9) 0.0162(8) -0.0008(7) 0.0096(7) -0.0014(7)
C00H 0.0212(9) 0.0147(8) 0.0155(8) 0.0004(7) 0.0083(7) 0.0003(7)
C00I 0.0197(9) 0.0127(8) 0.0166(8) 0.0015(6) 0.0084(7) 0.0003(7)
C00J 0.0251(9) 0.0181(9) 0.0179(8) -0.0054(7) 0.0095(8) -0.0023(7)
C00K 0.0215(9) 0.0162(8) 0.0151(8) -0.0004(7) 0.0077(7) 0.0004(7)
C00L 0.0260(10) 0.0304(10) 0.0171(9) -0.0005(7) 0.0106(8) 0.0014(8)
C00M 0.0288(10) 0.0163(9) 0.0197(9) 0.0023(7) 0.0131(8) 0.0003(7)
C00N 0.0233(9) 0.0141(8) 0.0135(8) 0.0011(6) 0.0084(7) 0.0002(7)
C00O 0.0213(9) 0.0175(9) 0.0157(8) -0.0025(7) 0.0088(7) -0.0029(7)
C00P 0.0205(9) 0.0120(8) 0.0132(8) 0.0015(6) 0.0071(7) -0.0004(7)
C00Q 0.0197(9) 0.0153(8) 0.0159(8) 0.0008(7) 0.0080(7) 0.0009(7)
C00R 0.0194(9) 0.0162(9) 0.0194(8) -0.0012(7) 0.0091(7) 0.0007(7)
C00S 0.0255(9) 0.0137(8) 0.0204(9) -0.0008(7) 0.0115(8) -0.0001(7)
C00T 0.0213(9) 0.0186(9) 0.0181(8) 0.0005(7) 0.0083(7) 0.0013(7)
C00U 0.0196(9) 0.0184(9) 0.0151(8) -0.0011(7) 0.0088(7) -0.0001(7)
C00V 0.0228(9) 0.0191(9) 0.0220(9) 0.0013(7) 0.0123(8) -0.0002(7)
C00W 0.0238(9) 0.0164(9) 0.0130(8) 0.0033(6) 0.0081(7) 0.0000(7)
C00X 0.0197(9) 0.0175(9) 0.0131(8) 0.0007(7) 0.0070(7) -0.0007(7)
C00Y 0.0221(9) 0.0107(8) 0.0200(8) 0.0016(7) 0.0110(7) 0.0020(7)
C00Z 0.0244(9) 0.0186(9) 0.0184(8) -0.0024(7) 0.0109(8) -0.0010(7)
C010 0.0223(9) 0.0167(9) 0.0232(9) 0.0005(7) 0.0108(8) -0.0001(7)
C011 0.0229(9) 0.0221(9) 0.0199(9) -0.0026(7) 0.0107(8) -0.0017(8)
C012 0.0289(10) 0.0146(9) 0.0238(9) -0.0014(7) 0.0130(8) 0.0024(8)
C013 0.0259(10) 0.0161(9) 0.0199(9) -0.0041(7) 0.0099(8) -0.0030(7)
C014 0.0246(9) 0.0207(9) 0.0155(8) 0.0010(7) 0.0083(8) -0.0039(8)
C015 0.0265(10) 0.0194(9) 0.0181(8) 0.0014(7) 0.0129(8) 0.0011(7)
C016 0.0205(9) 0.0200(9) 0.0175(8) -0.0035(7) 0.0083(7) -0.0018(7)
C017 0.0245(9) 0.0142(9) 0.0223(9) 0.0005(7) 0.0121(8) 0.0006(7)
C018 0.0273(10) 0.0189(9) 0.0234(9) -0.0039(7) 0.0146(8) -0.0030(8)
C019 0.0226(9) 0.0246(10) 0.0198(9) -0.0043(7) 0.0071(8) -0.0021(8)
C01A 0.0226(9) 0.0235(9) 0.0183(8) -0.0002(7) 0.0103(8) -0.0022(8)
C01B 0.0298(10) 0.0155(9) 0.0220(9) -0.0010(7) 0.0129(8) -0.0020(8)
C01C 0.0209(9) 0.0315(11) 0.0190(9) -0.0056(8) 0.0087(8) -0.0008(8)
C01D 0.0222(10) 0.0419(12) 0.0207(9) 0.0070(8) 0.0110(8) 0.0029(9)
C01E 0.0201(9) 0.0213(9) 0.0190(9) -0.0040(7) 0.0096(8) -0.0009(7)
C01F 0.0234(9) 0.0134(8) 0.0195(8) 0.0006(7) 0.0107(8) 0.0008(7)
C01G 0.0257(9) 0.0132(8) 0.0205(9) 0.0003(7) 0.0131(8) 0.0012(7)
C01H 0.0234(9) 0.0281(10) 0.0194(9) 0.0010(8) 0.0096(8) -0.0007(8)
C01I 0.0244(10) 0.0224(9) 0.0220(9) -0.0039(7) 0.0094(8) -0.0041(8)
C01J 0.0238(9) 0.0138(8) 0.0200(9) -0.0006(7) 0.0110(8) -0.0003(7)
C01K 0.0228(9) 0.0173(9) 0.0200(9) -0.0014(7) 0.0094(8) -0.0017(7)
C01L 0.0366(11) 0.0153(9) 0.0203(9) 0.0008(7) 0.0150(8) -0.0011(8)
C01M 0.0190(9) 0.0174(9) 0.0262(9) -0.0030(7) 0.0052(8) 0.0006(7)
C01N 0.0257(9) 0.0173(9) 0.0205(9) -0.0016(7) 0.0135(8) -0.0008(7)
C01O 0.0261(9) 0.0145(8) 0.0218(9) -0.0003(7) 0.0128(8) 0.0001(7)
C01P 0.0234(9) 0.0274(10) 0.0202(9) 0.0004(8) 0.0100(8) -0.0038(8)
C01Q 0.0289(10) 0.0233(10) 0.0221(9) -0.0077(7) 0.0160(8) -0.0025(8)
C01R 0.0255(10) 0.0242(10) 0.0211(9) 0.0021(7) 0.0111(8) 0.0026(8)
C01S 0.0214(9) 0.0213(9) 0.0200(9) 0.0029(7) 0.0079(8) 0.0025(7)
C01T 0.0359(11) 0.0168(9) 0.0220(9) -0.0037(7) 0.0166(8) -0.0042(8)
C01U 0.0196(9) 0.0223(9) 0.0196(8) -0.0038(7) 0.0106(7) -0.0014(7)
C01V 0.0287(10) 0.0224(10) 0.0215(9) -0.0031(7) 0.0121(8) -0.0072(8)
C01W 0.0254(10) 0.0328(11) 0.0290(10) -0.0100(8) 0.0156(9) -0.0081(9)
C01X 0.0265(10) 0.0294(10) 0.0195(9) 0.0030(8) 0.0114(8) -0.0013(8)
C01Y 0.0212(9) 0.0303(11) 0.0286(10) -0.0135(8) 0.0135(8) -0.0066(8)
C01Z 0.0204(9) 0.0290(11) 0.0222(9) -0.0001(8) 0.0040(8) 0.0046(8)
C020 0.0275(10) 0.0220(10) 0.0214(9) 0.0019(7) 0.0099(8) 0.0050(8)
C021 0.0281(10) 0.0167(9) 0.0281(10) 0.0006(7) 0.0164(8) -0.0006(8)
C022 0.0305(10) 0.0172(9) 0.0348(11) -0.0079(8) 0.0203(9) -0.0063(8)
C023 0.0263(9) 0.0193(9) 0.0200(9) -0.0029(7) 0.0138(8) -0.0014(7)
C024 0.0314(10) 0.0236(10) 0.0186(9) -0.0048(7) 0.0101(8) -0.0060(8)
C025 0.0226(10) 0.0234(10) 0.0251(9) 0.0033(8) 0.0095(8) -0.0010(8)
C026 0.0295(10) 0.0205(9) 0.0201(9) -0.0017(7) 0.0127(8) -0.0023(8)
C027 0.0217(10) 0.0396(12) 0.0210(9) 0.0104(8) 0.0069(8) -0.0035(9)
C028 0.0220(10) 0.0225(10) 0.0396(12) 0.0012(9) 0.0109(9) -0.0009(8)
C029 0.0346(11) 0.0272(11) 0.0283(10) 0.0001(8) 0.0165(9) 0.0082(9)
C02A 0.0270(10) 0.0254(10) 0.0224(9) 0.0045(8) 0.0090(8) 0.0015(8)
C02B 0.0345(11) 0.0180(9) 0.0262(10) 0.0023(7) 0.0192(9) 0.0003(8)
C02C 0.0366(11) 0.0260(10) 0.0306(10) 0.0080(8) 0.0193(9) 0.0068(9)
C02D 0.0235(10) 0.0220(10) 0.0248(10) -0.0068(8) 0.0019(8) 0.0048(8)
C02E 0.0280(10) 0.0245(10) 0.0287(10) 0.0059(8) 0.0095(9) -0.0050(8)
C02F 0.0355(11) 0.0343(11) 0.0372(11) -0.0108(9) 0.0260(10) -0.0098(9)
C02G 0.0342(12) 0.0312(11) 0.0346(11) -0.0039(9) 0.0147(10) 0.0070(9)
C02H 0.0219(10) 0.0393(12) 0.0300(10) -0.0019(9) 0.0126(9) 0.0007(9)
C02I 0.0409(12) 0.0315(11) 0.0267(10) 0.0035(9) 0.0191(10) 0.0090(9)
C02J 0.0278(11) 0.0384(12) 0.0343(11) -0.0006(9) 0.0176(9) 0.0059(9)
C02K 0.0419(12) 0.0197(10) 0.0276(10) 0.0039(8) 0.0153(9) -0.0023(9)
C02L 0.0313(11) 0.0421(12) 0.0319(11) 0.0116(9) 0.0198(10) 0.0141(9)
C02M 0.0455(13) 0.0382(12) 0.0507(14) -0.0170(10) 0.0371(12) -0.0171(10)
C02N 0.0236(10) 0.0221(10) 0.0499(13) 0.0025(9) 0.0116(10) -0.0004(8)
C02O 0.0308(11) 0.0230(11) 0.0333(11) -0.0110(9) -0.0031(9) 0.0068(9)
C02P 0.0244(10) 0.0456(13) 0.0329(11) -0.0093(10) 0.0135(9) -0.0057(9)
C02Q 0.0360(12) 0.0464(13) 0.0419(13) 0.0051(10) 0.0239(11) -0.0042(10)
C02R 0.0434(13) 0.0221(10) 0.0394(12) 0.0029(9) 0.0183(11) -0.0033(9)
C02S 0.0250(11) 0.0169(10) 0.0562(15) -0.0042(10) -0.0017(11) 0.0001(9)
C02T 0.0239(11) 0.0235(11) 0.0604(15) 0.0073(10) 0.0115(11) -0.0026(9)
C02U 0.0303(11) 0.0414(13) 0.0411(12) -0.0234(10) 0.0174(10) -0.0140(10)
C02V 0.0343(12) 0.0441(13) 0.0405(12) 0.0014(10) 0.0222(10) -0.0029(10)
C02W 0.0396(12) 0.0402(12) 0.0212(10) -0.0077(9) 0.0104(9) 0.0062(10)
C02X 0.0295(11) 0.0493(14) 0.0378(12) 0.0106(10) 0.0174(10) -0.0026(10)
C02Y 0.0227(11) 0.0568(15) 0.0441(13) 0.0192(12) 0.0083(10) -0.0077(10)
C02Z 0.0262(11) 0.0623(16) 0.0359(12) -0.0173(11) 0.0140(10) -0.0118(11)
C030 0.0369(13) 0.0564(15) 0.0508(14) -0.0298(12) 0.0306(12) -0.0211(11)
C031 0.0511(14) 0.0475(14) 0.0373(12) 0.0020(11) 0.0261(11) -0.0148(12)
C032 0.0288(12) 0.0550(15) 0.0337(12) 0.0060(11) 0.0061(10) 0.0013(11)
C033 0.0538(14) 0.0522(14) 0.0304(11) 0.0101(10) 0.0264(11) 0.0190(12)
C034 0.0477(15) 0.0522(16) 0.0656(17) 0.0136(13) 0.0332(14) -0.0052(12)
C035 0.028(3) 0.035(3) 0.0197(18) 0.005(2) 0.0045(17) 0.011(3)
C036 0.0509(16) 0.080(2) 0.0689(19) -0.0425(16) 0.0385(15) -0.0400(15)
C037 0.0373(14) 0.0197(12) 0.086(2) -0.0060(13) -0.0051(14) -0.0065(11)
C038 0.0302(17) 0.048(2) 0.0225(16) 0.0098(15) 0.0042(14) 0.0135(16)
C1 0.048(5) 0.067(6) 0.050(5) 0.007(4) 0.019(4) 0.005(5)
C2 0.052(6) 0.050(6) 0.036(4) 0.020(5) 0.028(4) 0.017(6)

_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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C009 1.450(2) . ?
C001 C00G 1.398(2) . ?
C001 C00O 1.432(2) . ?
C002 C004 1.422(2) . ?
C002 C00B 1.428(2) . ?
C002 C00K 1.427(2) . ?
C003 C009 1.465(2) . ?
C003 C00R 1.521(2) . ?
C003 C00X 1.372(2) . ?
C004 C00P 1.403(2) . ?
C004 C00X 1.463(2) . ?
C005 C006 1.457(2) . ?
C005 C007 1.368(2) . ?
C005 C01N 1.520(2) . ?
C006 C00M 1.381(2) . ?
C006 C00W 1.449(2) . ?
C007 C00Y 1.469(2) . ?
C007 C01F 1.462(2) . ?
C008 C00B 1.410(2) . ?
C008 C00D 1.493(2) . ?
C008 C00N 1.407(2) . ?
C009 C00T 1.384(2) . ?
C00A C00U 1.433(2) . ?
C00A C016 1.403(3) . ?
C00A C019 1.437(3) . ?
C00B C00C 1.431(2) . ?
C00C H00C 0.9500 . ?
C00C C00V 1.365(2) . ?
C00D C018 1.396(3) . ?
C00D C01U 1.406(2) . ?
C00E C00F 1.424(2) . ?
C00E C00W 1.407(2) . ?
C00E C00Y 1.475(2) . ?
C00F C01H 1.435(3) . ?
C00F C01R 1.426(3) . ?
C00G C00I 1.464(2) . ?
C00G C00U 1.424(2) . ?
C00H C00P 1.448(2) . ?
C00H C00Q 1.460(2) . ?
C00H C011 1.383(2) . ?
C00I C00Q 1.371(2) . ?
C00I C00X 1.478(2) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.422(2) . ?
C00J C01Q 1.364(3) . ?
C00K H00K 0.9500 . ?
C00K C015 1.362(2) . ?
C00L C01A 1.403(3) . ?
C00L C01D 1.395(3) . ?
C00L C02G 1.506(3) . ?
C00M H00M 0.9500 . ?
C00M C01T 1.407(3) . ?
C00N C00P 1.433(2) . ?
C00O C013 1.417(3) . ?
C00O C016 1.415(3) . ?
C00Q C01E 1.522(2) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C01S 1.532(2) . ?
C00S C01G 1.471(3) . ?
C00S C01J 1.440(2) . ?
C00S C026 1.383(3) . ?
C00T H00T 0.9500 . ?
C00T C012 1.409(3) . ?
C00U C00Z 1.422(3) . ?
C00V H00V 0.9500 . ?
C00V C015 1.415(3) . ?
C00W C014 1.432(3) . ?
C00Y C01G 1.376(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C020 1.367(3) . ?
C010 C017 1.408(3) . ?
C010 C01A 1.500(3) . ?
C010 C01K 1.409(2) . ?
C011 H011 0.9500 . ?
C011 C01Q 1.405(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.367(3) . ?
C013 H013 0.9500 . ?
C014 C01P 1.406(3) . ?
C014 C01V 1.426(3) . ?
C015 H015 0.9500 . ?
C016 C01M 1.491(3) . ?
C017 C01O 1.434(3) . ?
C017 C021 1.435(2) . ?
C018 C022 1.400(3) . ?
C018 C02K 1.503(3) . ?
C019 H019 0.9500 . ?
C019 C01Z 1.353(3) . ?
C01A C025 1.398(3) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.361(3) . ?
C01B C01O 1.427(3) . ?
C01C H01G 0.9500 . ?
C01C C01U 1.393(3) . ?
C01C C01Y 1.386(3) . ?
C01D H01D 0.9500 . ?
C01D C027 1.379(3) . ?
C01E H01H 0.9900 . ?
C01E H01J 0.9900 . ?
C01E C02X 1.521(3) . ?
C01F C01J 1.401(2) . ?
C01F C01O 1.420(2) . ?
C01G C023 1.515(2) . ?
C01H C01P 1.404(3) . ?
C01H C02H 1.435(3) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.423(3) . ?
C01I C024 1.362(3) . ?
C01J C01K 1.435(2) . ?
C01L H01L 0.9500 . ?
C01L C02B 1.417(3) . ?
C01M C028 1.406(3) . ?
C01M C02D 1.399(3) . ?
C01N H01A 0.9900 . ?
C01N H01C 0.9900 . ?
C01N C02L 1.531(3) . ?
C01P C01W 1.504(3) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C029 1.362(3) . ?
C01S H01K 0.9900 . ?
C01S H01M 0.9900 . ?
C01S C02I 1.524(3) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.359(3) . ?
C01U C02A 1.510(3) . ?
C01V H01V 0.9500 . ?
C01W C02F 1.400(3) . ?
C01W C02P 1.401(3) . ?
C01X H01E 0.9900 . ?
C01X H01F 0.9900 . ?
C01X C023 1.539(3) . ?
C01X C02C 1.525(3) . ?
C01Y C022 1.387(3) . ?
C01Y C02U 1.512(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C020 1.419(3) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02B 1.359(3) . ?
C022 H022 0.9500 . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C024 H024 0.9500 . ?
C024 C026 1.407(3) . ?
C025 C02E 1.395(3) . ?
C025 C02N 1.513(3) . ?
C026 H026 0.9500 . ?
C027 C02E 1.396(3) . ?
C027 C02Y 1.510(3) . ?
C028 C02Q 1.497(3) . ?
C028 C02T 1.392(3) . ?
C029 H029 0.9500 . ?
C029 C02J 1.413(3) . ?
C02A H02 0.9800 . ?
C02A H 0.9800 . ?
C02A HA 0.9800 . ?
C02B H02C 0.9500 . ?
C02C H02D 0.9900 . ?
C02C H02E 0.9900 . ?
C02C C02R 1.523(3) . ?
C02D C02O 1.391(3) . ?
C02D C02W 1.505(3) . ?
C02E H02F 0.9500 . ?
C02F C02M 1.402(3) . ?
C02F C031 1.502(3) . ?
C02G H02G 0.9800 . ?
C02G H02H 0.9800 . ?
C02G H02I 0.9800 . ?
C02H H02J 0.9500 . ?
C02H C02J 1.353(3) . ?
C02I H1 0.9900 . ?
C02I HB 0.9900 . ?
C02I C033 1.520(3) . ?
C02J H02K 0.9500 . ?
C02K H2 0.9800 . ?
C02K HC 0.9800 . ?
C02K HD 0.9800 . ?
C02L H02L 0.9900 . ?
C02L H02M 0.9900 . ?
C02L H02N 0.9900 . ?
C02L H02O 0.9900 . ?
C02L C035 1.586(6) . ?
C02L C2 1.397(11) . ?
C02M H02P 0.9500 . ?
C02M C030 1.387(4) . ?
C02N H02Q 0.9800 . ?
C02N H02R 0.9800 . ?
C02N H02S 0.9800 . ?
C02O H3 0.9500 . ?
C02O C02S 1.391(4) . ?
C02P C02Z 1.391(3) . ?
C02P C032 1.507(3) . ?
C02Q H4 0.9800 . ?
C02Q HE 0.9800 . ?
C02Q HF 0.9800 . ?
C02R H02T 0.9800 . ?
C02R H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02S C02T 1.385(4) . ?
C02S C037 1.508(3) . ?
C02T H5 0.9500 . ?
C02U H6 0.9800 . ?
C02U HG 0.9800 . ?
C02U HH 0.9800 . ?
C02V H7 0.9900 . ?
C02V HI 0.9900 . ?
C02V C02X 1.519(3) . ?
C02V C034 1.517(3) . ?
C02W H8 0.9800 . ?
C02W HJ 0.9800 . ?
C02W HK 0.9800 . ?
C02X H9 0.9900 . ?
C02X HL 0.9900 . ?
C02Y H02W 0.9800 . ?
C02Y H02X 0.9800 . ?
C02Y H02Y 0.9800 . ?
C02Z H02Z 0.9500 . ?
C02Z C030 1.388(4) . ?
C030 C036 1.511(3) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03O 0.9800 . ?
C033 H03P 0.9800 . ?
C033 H03Q 0.9800 . ?
C034 H03R 0.9800 . ?
C034 H03S 0.9800 . ?
C034 H03T 0.9800 . ?
C035 H03G 0.9900 . ?
C035 H03H 0.9900 . ?
C035 C038 1.539(6) . ?
C036 H03I 0.9800 . ?
C036 H03J 0.9800 . ?
C036 H03K 0.9800 . ?
C037 H03U 0.9800 . ?
C037 H03V 0.9800 . ?
C037 H03W 0.9800 . ?
C038 H03L 0.9800 . ?
C038 H03M 0.9800 . ?
C038 H03N 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.475(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
C00G C001 C009 119.97(15) . . ?
C00G C001 C00O 120.50(16) . . ?
C00O C001 C009 119.53(15) . . ?
C004 C002 C00B 119.46(15) . . ?
C004 C002 C00K 121.94(15) . . ?
C00K C002 C00B 118.57(15) . . ?
C009 C003 C00R 116.57(15) . . ?
C00X C003 C009 119.89(16) . . ?
C00X C003 C00R 123.10(15) . . ?
C002 C004 C00X 123.29(15) . . ?
C00P C004 C002 118.65(15) . . ?
C00P C004 C00X 118.06(15) . . ?
C006 C005 C01N 117.49(15) . . ?
C007 C005 C006 119.40(15) . . ?
C007 C005 C01N 122.79(16) . . ?
C00M C006 C005 122.05(16) . . ?
C00M C006 C00W 118.74(16) . . ?
C00W C006 C005 118.76(15) . . ?
C005 C007 C00Y 118.75(15) . . ?
C005 C007 C01F 123.79(16) . . ?
C01F C007 C00Y 116.16(15) . . ?
C00B C008 C00D 119.69(15) . . ?
C00N C008 C00B 119.40(15) . . ?
C00N C008 C00D 120.91(15) . . ?
C001 C009 C003 118.89(15) . . ?
C00T C009 C001 118.15(16) . . ?
C00T C009 C003 122.73(16) . . ?
C00U C00A C019 117.91(16) . . ?
C016 C00A C00U 120.54(16) . . ?
C016 C00A C019 121.54(16) . . ?
C002 C00B C00C 118.09(15) . . ?
C008 C00B C002 120.29(16) . . ?
C008 C00B C00C 121.61(16) . . ?
C00B C00C H00C 119.4 . . ?
C00V C00C C00B 121.25(16) . . ?
C00V C00C H00C 119.4 . . ?
C018 C00D C008 120.76(16) . . ?
C018 C00D C01U 120.20(16) . . ?
C01U C00D C008 118.97(15) . . ?
C00F C00E C00Y 123.62(15) . . ?
C00W C00E C00F 119.10(16) . . ?
C00W C00E C00Y 117.21(15) . . ?
C00E C00F C01H 119.32(16) . . ?
C00E C00F C01R 122.75(16) . . ?
C01R C00F C01H 117.86(16) . . ?
C001 C00G C00I 117.93(15) . . ?
C001 C00G C00U 118.78(15) . . ?
C00U C00G C00I 123.27(15) . . ?
C00P C00H C00Q 118.73(15) . . ?
C011 C00H C00P 117.82(16) . . ?
C011 C00H C00Q 123.18(16) . . ?
C00G C00I C00X 115.53(14) . . ?
C00Q C00I C00G 124.65(16) . . ?
C00Q C00I C00X 118.75(15) . . ?
C00N C00J H00J 119.6 . . ?
C01Q C00J H00J 119.6 . . ?
C01Q C00J C00N 120.78(16) . . ?
C002 C00K H00K 119.4 . . ?
C015 C00K C002 121.22(16) . . ?
C015 C00K H00K 119.4 . . ?
C01A C00L C02G 120.72(17) . . ?
C01D C00L C01A 118.74(18) . . ?
C01D C00L C02G 120.50(18) . . ?
C006 C00M H00M 119.1 . . ?
C006 C00M C01T 121.75(17) . . ?
C01T C00M H00M 119.1 . . ?
C008 C00N C00J 121.75(16) . . ?
C008 C00N C00P 119.74(15) . . ?
C00J C00N C00P 118.51(16) . . ?
C013 C00O C001 119.03(16) . . ?
C016 C00O C001 119.22(16) . . ?
C016 C00O C013 121.74(16) . . ?
C004 C00P C00H 119.67(15) . . ?
C004 C00P C00N 120.35(15) . . ?
C00N C00P C00H 119.98(15) . . ?
C00H C00Q C01E 117.73(14) . . ?
C00I C00Q C00H 120.14(16) . . ?
C00I C00Q C01E 121.51(15) . . ?
C003 C00R H00A 109.0 . . ?
C003 C00R H00B 109.0 . . ?
C003 C00R C01S 112.87(14) . . ?
H00A C00R H00B 107.8 . . ?
C01S C00R H00A 109.0 . . ?
C01S C00R H00B 109.0 . . ?
C01J C00S C01G 119.23(15) . . ?
C026 C00S C01G 122.62(16) . . ?
C026 C00S C01J 117.95(16) . . ?
C009 C00T H00T 119.1 . . ?
C009 C00T C012 121.79(17) . . ?
C012 C00T H00T 119.1 . . ?
C00G C00U C00A 118.81(16) . . ?
C00Z C00U C00A 118.78(16) . . ?
C00Z C00U C00G 122.34(16) . . ?
C00C C00V H00V 119.9 . . ?
C00C C00V C015 120.15(16) . . ?
C015 C00V H00V 119.9 . . ?
C00E C00W C006 120.48(16) . . ?
C00E C00W C014 120.56(16) . . ?
C014 C00W C006 118.94(16) . . ?
C003 C00X C004 125.17(16) . . ?
C003 C00X C00I 118.90(15) . . ?
C004 C00X C00I 115.03(15) . . ?
C007 C00Y C00E 115.14(15) . . ?
C01G C00Y C007 117.82(16) . . ?
C01G C00Y C00E 126.11(15) . . ?
C00U C00Z H00Z 119.4 . . ?
C020 C00Z C00U 121.22(17) . . ?
C020 C00Z H00Z 119.4 . . ?
C017 C010 C01A 119.96(15) . . ?
C017 C010 C01K 119.98(16) . . ?
C01K C010 C01A 120.06(16) . . ?
C00H C011 H011 119.0 . . ?
C00H C011 C01Q 122.05(17) . . ?
C01Q C011 H011 119.0 . . ?
C00T C012 H012 119.7 . . ?
C013 C012 C00T 120.65(17) . . ?
C013 C012 H012 119.7 . . ?
C00O C013 H013 119.7 . . ?
C012 C013 C00O 120.67(16) . . ?
C012 C013 H013 119.7 . . ?
C01P C014 C00W 119.91(16) . . ?
C01P C014 C01V 121.26(17) . . ?
C01V C014 C00W 118.83(17) . . ?
C00K C015 C00V 120.28(16) . . ?
C00K C015 H015 119.9 . . ?
C00V C015 H015 119.9 . . ?
C00A C016 C00O 119.35(16) . . ?
C00A C016 C01M 120.76(16) . . ?
C00O C016 C01M 119.87(16) . . ?
C010 C017 C01O 120.09(16) . . ?
C010 C017 C021 121.85(16) . . ?
C01O C017 C021 118.05(16) . . ?
C00D C018 C022 118.72(17) . . ?
C00D C018 C02K 120.76(16) . . ?
C022 C018 C02K 120.52(17) . . ?
C00A C019 H019 119.4 . . ?
C01Z C019 C00A 121.30(17) . . ?
C01Z C019 H019 119.4 . . ?
C00L C01A C010 119.41(16) . . ?
C025 C01A C00L 120.31(17) . . ?
C025 C01A C010 120.28(16) . . ?
C01L C01B H01B 119.3 . . ?
C01L C01B C01O 121.39(17) . . ?
C01O C01B H01B 119.3 . . ?
C01U C01C H01G 119.1 . . ?
C01Y C01C H01G 119.1 . . ?
C01Y C01C C01U 121.71(18) . . ?
C00L C01D H01D 119.0 . . ?
C027 C01D C00L 122.08(18) . . ?
C027 C01D H01D 119.0 . . ?
C00Q C01E H01H 109.4 . . ?
C00Q C01E H01J 109.4 . . ?
H01H C01E H01J 108.0 . . ?
C02X C01E C00Q 111.13(15) . . ?
C02X C01E H01H 109.4 . . ?
C02X C01E H01J 109.4 . . ?
C01J C01F C007 117.41(15) . . ?
C01J C01F C01O 119.70(16) . . ?
C01O C01F C007 122.89(15) . . ?
C00S C01G C023 117.20(15) . . ?
C00Y C01G C00S 119.48(15) . . ?
C00Y C01G C023 122.85(16) . . ?
C00F C01H C02H 118.05(17) . . ?
C01P C01H C00F 120.56(17) . . ?
C01P C01H C02H 121.38(18) . . ?
C01K C01I H01I 119.8 . . ?
C024 C01I H01I 119.8 . . ?
C024 C01I C01K 120.38(17) . . ?
C01F C01J C00S 119.81(16) . . ?
C01F C01J C01K 119.85(16) . . ?
C01K C01J C00S 120.33(16) . . ?
C010 C01K C01I 121.83(17) . . ?
C010 C01K C01J 119.82(16) . . ?
C01I C01K C01J 118.28(16) . . ?
C01B C01L H01L 120.0 . . ?
C01B C01L C02B 119.94(17) . . ?
C02B C01L H01L 120.0 . . ?
C028 C01M C016 118.03(17) . . ?
C02D C01M C016 121.53(17) . . ?
C02D C01M C028 120.45(18) . . ?
C005 C01N H01A 109.2 . . ?
C005 C01N H01C 109.2 . . ?
C005 C01N C02L 112.07(14) . . ?
H01A C01N H01C 107.9 . . ?
C02L C01N H01A 109.2 . . ?
C02L C01N H01C 109.2 . . ?
C01B C01O C017 118.47(16) . . ?
C01F C01O C017 119.18(16) . . ?
C01F C01O C01B 122.35(16) . . ?
C014 C01P C01W 118.06(17) . . ?
C01H C01P C014 119.82(17) . . ?
C01H C01P C01W 122.00(17) . . ?
C00J C01Q C011 120.76(16) . . ?
C00J C01Q H01Q 119.6 . . ?
C011 C01Q H01Q 119.6 . . ?
C00F C01R H01R 119.1 . . ?
C029 C01R C00F 121.72(18) . . ?
C029 C01R H01R 119.1 . . ?
C00R C01S H01K 109.0 . . ?
C00R C01S H01M 109.0 . . ?
H01K C01S H01M 107.8 . . ?
C02I C01S C00R 112.75(15) . . ?
C02I C01S H01K 109.0 . . ?
C02I C01S H01M 109.0 . . ?
C00M C01T H01T 119.8 . . ?
C01V C01T C00M 120.41(17) . . ?
C01V C01T H01T 119.8 . . ?
C00D C01U C02A 120.27(16) . . ?
C01C C01U C00D 119.08(17) . . ?
C01C C01U C02A 120.65(17) . . ?
C014 C01V H01V 119.4 . . ?
C01T C01V C014 121.11(17) . . ?
C01T C01V H01V 119.4 . . ?
C02F C01W C01P 120.08(18) . . ?
C02F C01W C02P 120.55(19) . . ?
C02P C01W C01P 119.05(18) . . ?
H01E C01X H01F 107.6 . . ?
C023 C01X H01E 108.7 . . ?
C023 C01X H01F 108.7 . . ?
C02C C01X H01E 108.7 . . ?
C02C C01X H01F 108.7 . . ?
C02C C01X C023 114.10(15) . . ?
C01C C01Y C022 118.34(17) . . ?
C01C C01Y C02U 120.82(19) . . ?
C022 C01Y C02U 120.83(19) . . ?
C019 C01Z H01Z 119.7 . . ?
C019 C01Z C020 120.65(18) . . ?
C020 C01Z H01Z 119.7 . . ?
C00Z C020 C01Z 119.98(17) . . ?
C00Z C020 H020 120.0 . . ?
C01Z C020 H020 120.0 . . ?
C017 C021 H021 119.5 . . ?
C02B C021 C017 121.00(17) . . ?
C02B C021 H021 119.5 . . ?
C018 C022 H022 119.0 . . ?
C01Y C022 C018 121.93(18) . . ?
C01Y C022 H022 119.0 . . ?
C01G C023 C01X 112.44(15) . . ?
C01G C023 H02A 109.1 . . ?
C01G C023 H02B 109.1 . . ?
C01X C023 H02A 109.1 . . ?
C01X C023 H02B 109.1 . . ?
H02A C023 H02B 107.8 . . ?
C01I C024 H024 119.3 . . ?
C01I C024 C026 121.32(17) . . ?
C026 C024 H024 119.3 . . ?
C01A C025 C02N 120.65(17) . . ?
C02E C025 C01A 118.96(18) . . ?
C02E C025 C02N 120.39(17) . . ?
C00S C026 C024 121.50(17) . . ?
C00S C026 H026 119.2 . . ?
C024 C026 H026 119.2 . . ?
C01D C027 C02E 118.28(18) . . ?
C01D C027 C02Y 120.56(19) . . ?
C02E C027 C02Y 121.2(2) . . ?
C01M C028 C02Q 120.44(18) . . ?
C02T C028 C01M 118.5(2) . . ?
C02T C028 C02Q 121.1(2) . . ?
C01R C029 H029 119.9 . . ?
C01R C029 C02J 120.11(18) . . ?
C02J C029 H029 119.9 . . ?
C01U C02A H02 109.5 . . ?
C01U C02A H 109.5 . . ?
C01U C02A HA 109.5 . . ?
H02 C02A H 109.5 . . ?
H02 C02A HA 109.5 . . ?
H C02A HA 109.5 . . ?
C01L C02B H02C 119.6 . . ?
C021 C02B C01L 120.73(17) . . ?
C021 C02B H02C 119.6 . . ?
C01X C02C H02D 108.7 . . ?
C01X C02C H02E 108.7 . . ?
H02D C02C H02E 107.6 . . ?
C02R C02C C01X 114.15(17) . . ?
C02R C02C H02D 108.7 . . ?
C02R C02C H02E 108.7 . . ?
C01M C02D C02W 119.91(18) . . ?
C02O C02D C01M 119.0(2) . . ?
C02O C02D C02W 121.11(19) . . ?
C025 C02E C027 121.57(19) . . ?
C025 C02E H02F 119.2 . . ?
C027 C02E H02F 119.2 . . ?
C01W C02F C02M 118.6(2) . . ?
C01W C02F C031 121.00(18) . . ?
C02M C02F C031 120.3(2) . . ?
C00L C02G H02G 109.5 . . ?
C00L C02G H02H 109.5 . . ?
C00L C02G H02I 109.5 . . ?
H02G C02G H02H 109.5 . . ?
H02G C02G H02I 109.5 . . ?
H02H C02G H02I 109.5 . . ?
C01H C02H H02J 119.3 . . ?
C02J C02H C01H 121.46(19) . . ?
C02J C02H H02J 119.3 . . ?
C01S C02I H1 109.0 . . ?
C01S C02I HB 109.0 . . ?
H1 C02I HB 107.8 . . ?
C033 C02I C01S 112.82(17) . . ?
C033 C02I H1 109.0 . . ?
C033 C02I HB 109.0 . . ?
C029 C02J H02K 119.8 . . ?
C02H C02J C029 120.38(18) . . ?
C02H C02J H02K 119.8 . . ?
C018 C02K H2 109.5 . . ?
C018 C02K HC 109.5 . . ?
C018 C02K HD 109.5 . . ?
H2 C02K HC 109.5 . . ?
H2 C02K HD 109.5 . . ?
HC C02K HD 109.5 . . ?
C01N C02L H02L 110.0 . . ?
C01N C02L H02M 110.0 . . ?
C01N C02L H02N 105.5 . . ?
C01N C02L H02O 105.5 . . ?
C01N C02L C035 108.4(2) . . ?
H02L C02L H02M 108.4 . . ?
H02N C02L H02O 106.1 . . ?
C035 C02L H02L 110.0 . . ?
C035 C02L H02M 110.0 . . ?
C2 C02L C01N 127.2(5) . . ?
C2 C02L H02N 105.5 . . ?
C2 C02L H02O 105.5 . . ?
C02F C02M H02P 119.1 . . ?
C030 C02M C02F 121.7(2) . . ?
C030 C02M H02P 119.1 . . ?
C025 C02N H02Q 109.5 . . ?
C025 C02N H02R 109.5 . . ?
C025 C02N H02S 109.5 . . ?
H02Q C02N H02R 109.5 . . ?
H02Q C02N H02S 109.5 . . ?
H02R C02N H02S 109.5 . . ?
C02D C02O H3 119.2 . . ?
C02S C02O C02D 121.6(2) . . ?
C02S C02O H3 119.2 . . ?
C01W C02P C032 121.05(19) . . ?
C02Z C02P C01W 118.8(2) . . ?
C02Z C02P C032 120.1(2) . . ?
C028 C02Q H4 109.5 . . ?
C028 C02Q HE 109.5 . . ?
C028 C02Q HF 109.5 . . ?
H4 C02Q HE 109.5 . . ?
H4 C02Q HF 109.5 . . ?
HE C02Q HF 109.5 . . ?
C02C C02R H02T 109.5 . . ?
C02C C02R H02U 109.5 . . ?
C02C C02R H02V 109.5 . . ?
H02T C02R H02U 109.5 . . ?
H02T C02R H02V 109.5 . . ?
H02U C02R H02V 109.5 . . ?
C02O C02S C037 121.0(3) . . ?
C02T C02S C02O 118.3(2) . . ?
C02T C02S C037 120.6(3) . . ?
C028 C02T H5 118.9 . . ?
C02S C02T C028 122.1(2) . . ?
C02S C02T H5 118.9 . . ?
C01Y C02U H6 109.5 . . ?
C01Y C02U HG 109.5 . . ?
C01Y C02U HH 109.5 . . ?
H6 C02U HG 109.5 . . ?
H6 C02U HH 109.5 . . ?
HG C02U HH 109.5 . . ?
H7 C02V HI 107.9 . . ?
C02X C02V H7 109.1 . . ?
C02X C02V HI 109.1 . . ?
C034 C02V H7 109.1 . . ?
C034 C02V HI 109.1 . . ?
C034 C02V C02X 112.4(2) . . ?
C02D C02W H8 109.5 . . ?
C02D C02W HJ 109.5 . . ?
C02D C02W HK 109.5 . . ?
H8 C02W HJ 109.5 . . ?
H8 C02W HK 109.5 . . ?
HJ C02W HK 109.5 . . ?
C01E C02X H9 108.8 . . ?
C01E C02X HL 108.8 . . ?
C02V C02X C01E 114.00(18) . . ?
C02V C02X H9 108.8 . . ?
C02V C02X HL 108.8 . . ?
H9 C02X HL 107.6 . . ?
C027 C02Y H02W 109.5 . . ?
C027 C02Y H02X 109.5 . . ?
C027 C02Y H02Y 109.5 . . ?
H02W C02Y H02X 109.5 . . ?
H02W C02Y H02Y 109.5 . . ?
H02X C02Y H02Y 109.5 . . ?
C02P C02Z H02Z 119.0 . . ?
C030 C02Z C02P 122.0(2) . . ?
C030 C02Z H02Z 119.0 . . ?
C02M C030 C02Z 118.3(2) . . ?
C02M C030 C036 121.0(2) . . ?
C02Z C030 C036 120.6(2) . . ?
C02F C031 H03A 109.5 . . ?
C02F C031 H03B 109.5 . . ?
C02F C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02P C032 H03D 109.5 . . ?
C02P C032 H03E 109.5 . . ?
C02P C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02I C033 H03O 109.5 . . ?
C02I C033 H03P 109.5 . . ?
C02I C033 H03Q 109.5 . . ?
H03O C033 H03P 109.5 . . ?
H03O C033 H03Q 109.5 . . ?
H03P C033 H03Q 109.5 . . ?
C02V C034 H03R 109.5 . . ?
C02V C034 H03S 109.5 . . ?
C02V C034 H03T 109.5 . . ?
H03R C034 H03S 109.5 . . ?
H03R C034 H03T 109.5 . . ?
H03S C034 H03T 109.5 . . ?
C02L C035 H03G 109.4 . . ?
C02L C035 H03H 109.4 . . ?
H03G C035 H03H 108.0 . . ?
C038 C035 C02L 111.3(3) . . ?
C038 C035 H03G 109.4 . . ?
C038 C035 H03H 109.4 . . ?
C030 C036 H03I 109.5 . . ?
C030 C036 H03J 109.5 . . ?
C030 C036 H03K 109.5 . . ?
H03I C036 H03J 109.5 . . ?
H03I C036 H03K 109.5 . . ?
H03J C036 H03K 109.5 . . ?
C02S C037 H03U 109.5 . . ?
C02S C037 H03V 109.5 . . ?
C02S C037 H03W 109.5 . . ?
H03U C037 H03V 109.5 . . ?
H03U C037 H03W 109.5 . . ?
H03V C037 H03W 109.5 . . ?
C035 C038 H03L 109.5 . . ?
C035 C038 H03M 109.5 . . ?
C035 C038 H03N 109.5 . . ?
H03L C038 H03M 109.5 . . ?
H03L C038 H03N 109.5 . . ?
H03M C038 H03N 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C02L C2 C1 107.4(7) . . ?
C02L C2 H2A 110.2 . . ?
C02L C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C009 C00T C012 2.3(2) . . . . ?
C001 C00G C00I C00Q 134.53(18) . . . . ?
C001 C00G C00I C00X -33.4(2) . . . . ?
C001 C00G C00U C00A -16.1(2) . . . . ?
C001 C00G C00U C00Z 160.79(16) . . . . ?
C001 C00O C013 C012 4.7(3) . . . . ?
C001 C00O C016 C00A -9.7(2) . . . . ?
C001 C00O C016 C01M 168.96(16) . . . . ?
C002 C004 C00P C00H -165.03(15) . . . . ?
C002 C004 C00P C00N 14.1(2) . . . . ?
C002 C004 C00X C003 -45.9(2) . . . . ?
C002 C004 C00X C00I 145.14(16) . . . . ?
C002 C00B C00C C00V -4.5(2) . . . . ?
C002 C00K C015 C00V -1.0(3) . . . . ?
C003 C009 C00T C012 176.72(16) . . . . ?
C003 C00R C01S C02I 71.4(2) . . . . ?
C004 C002 C00B C008 4.9(2) . . . . ?
C004 C002 C00B C00C -174.50(15) . . . . ?
C004 C002 C00K C015 177.12(16) . . . . ?
C005 C006 C00M C01T 169.70(16) . . . . ?
C005 C006 C00W C00E 11.2(2) . . . . ?
C005 C006 C00W C014 -167.25(15) . . . . ?
C005 C007 C00Y C00E 37.3(2) . . . . ?
C005 C007 C00Y C01G -132.34(17) . . . . ?
C005 C007 C01F C01J 132.54(18) . . . . ?
C005 C007 C01F C01O -46.4(3) . . . . ?
C005 C01N C02L C035 70.8(3) . . . . ?
C005 C01N C02L C2 53.3(7) . . . . ?
C006 C005 C007 C00Y -18.9(2) . . . . ?
C006 C005 C007 C01F 174.61(15) . . . . ?
C006 C005 C01N C02L 77.2(2) . . . . ?
C006 C00M C01T C01V -1.4(3) . . . . ?
C006 C00W C014 C01P 175.84(16) . . . . ?
C006 C00W C014 C01V -4.1(2) . . . . ?
C007 C005 C006 C00M -177.78(16) . . . . ?
C007 C005 C006 C00W -5.5(2) . . . . ?
C007 C005 C01N C02L -96.3(2) . . . . ?
C007 C00Y C01G C00S -14.0(2) . . . . ?
C007 C00Y C01G C023 157.93(16) . . . . ?
C007 C01F C01J C00S 12.5(2) . . . . ?
C007 C01F C01J C01K -166.47(16) . . . . ?
C007 C01F C01O C017 165.60(16) . . . . ?
C007 C01F C01O C01B -14.4(3) . . . . ?
C008 C00B C00C C00V 176.16(16) . . . . ?
C008 C00D C018 C022 175.89(16) . . . . ?
C008 C00D C018 C02K -3.4(3) . . . . ?
C008 C00D C01U C01C -176.13(15) . . . . ?
C008 C00D C01U C02A 4.2(2) . . . . ?
C008 C00N C00P C004 -2.4(2) . . . . ?
C008 C00N C00P C00H 176.74(15) . . . . ?
C009 C001 C00G C00I 15.1(2) . . . . ?
C009 C001 C00G C00U -163.36(15) . . . . ?
C009 C001 C00O C013 -3.9(2) . . . . ?
C009 C001 C00O C016 176.23(15) . . . . ?
C009 C003 C00R C01S 76.61(19) . . . . ?
C009 C003 C00X C004 179.98(15) . . . . ?
C009 C003 C00X C00I -11.4(2) . . . . ?
C009 C00T C012 C013 -1.6(3) . . . . ?
C00A C00U C00Z C020 -3.7(3) . . . . ?
C00A C016 C01M C028 87.9(2) . . . . ?
C00A C016 C01M C02D -91.8(2) . . . . ?
C00A C019 C01Z C020 -0.6(3) . . . . ?
C00B C002 C004 C00P -15.3(2) . . . . ?
C00B C002 C004 C00X 165.39(15) . . . . ?
C00B C002 C00K C015 -4.8(2) . . . . ?
C00B C008 C00D C018 -83.9(2) . . . . ?
C00B C008 C00D C01U 93.36(19) . . . . ?
C00B C008 C00N C00J 172.11(16) . . . . ?
C00B C008 C00N C00P -8.2(2) . . . . ?
C00B C00C C00V C015 -1.3(3) . . . . ?
C00C C00V C015 C00K 4.1(3) . . . . ?
C00D C008 C00B C002 -172.90(15) . . . . ?
C00D C008 C00B C00C 6.5(2) . . . . ?
C00D C008 C00N C00J -8.1(2) . . . . ?
C00D C008 C00N C00P 171.61(15) . . . . ?
C00D C018 C022 C01Y 0.4(3) . . . . ?
C00E C00F C01H C01P 4.5(3) . . . . ?
C00E C00F C01H C02H -175.82(16) . . . . ?
C00E C00F C01R C029 177.66(17) . . . . ?
C00E C00W C014 C01P -2.6(2) . . . . ?
C00E C00W C014 C01V 177.42(16) . . . . ?
C00E C00Y C01G C00S 177.61(16) . . . . ?
C00E C00Y C01G C023 -10.5(3) . . . . ?
C00F C00E C00W C006 -169.48(15) . . . . ?
C00F C00E C00W C014 8.9(2) . . . . ?
C00F C00E C00Y C007 145.99(16) . . . . ?
C00F C00E C00Y C01G -45.3(3) . . . . ?
C00F C01H C01P C014 1.9(3) . . . . ?
C00F C01H C01P C01W 177.82(17) . . . . ?
C00F C01H C02H C02J -3.6(3) . . . . ?
C00F C01R C029 C02J -0.2(3) . . . . ?
C00G C001 C009 C003 5.9(2) . . . . ?
C00G C001 C009 C00T -179.46(15) . . . . ?
C00G C001 C00O C013 176.05(15) . . . . ?
C00G C001 C00O C016 -3.8(2) . . . . ?
C00G C00I C00Q C00H -178.84(15) . . . . ?
C00G C00I C00Q C01E -8.1(3) . . . . ?
C00G C00I C00X C003 31.8(2) . . . . ?
C00G C00I C00X C004 -158.46(14) . . . . ?
C00G C00U C00Z C020 179.46(16) . . . . ?
C00H C00Q C01E C02X 87.5(2) . . . . ?
C00H C011 C01Q C00J -1.8(3) . . . . ?
C00I C00G C00U C00A 165.57(15) . . . . ?
C00I C00G C00U C00Z -17.6(2) . . . . ?
C00I C00Q C01E C02X -83.5(2) . . . . ?
C00J C00N C00P C004 177.33(15) . . . . ?
C00J C00N C00P C00H -3.6(2) . . . . ?
C00K C002 C004 C00P 162.74(16) . . . . ?
C00K C002 C004 C00X -16.6(3) . . . . ?
C00K C002 C00B C008 -173.21(15) . . . . ?
C00K C002 C00B C00C 7.4(2) . . . . ?
C00L C01A C025 C02E 1.1(3) . . . . ?
C00L C01A C025 C02N -179.25(18) . . . . ?
C00L C01D C027 C02E 1.2(3) . . . . ?
C00L C01D C027 C02Y -178.73(18) . . . . ?
C00M C006 C00W C00E -176.30(15) . . . . ?
C00M C006 C00W C014 5.3(2) . . . . ?
C00M C01T C01V C014 2.6(3) . . . . ?
C00N C008 C00B C002 6.9(2) . . . . ?
C00N C008 C00B C00C -173.74(15) . . . . ?
C00N C008 C00D C018 96.3(2) . . . . ?
C00N C008 C00D C01U -86.4(2) . . . . ?
C00N C00J C01Q C011 1.3(3) . . . . ?
C00O C001 C009 C003 -174.14(15) . . . . ?
C00O C001 C009 C00T 0.5(2) . . . . ?
C00O C001 C00G C00I -164.91(15) . . . . ?
C00O C001 C00G C00U 16.7(2) . . . . ?
C00O C016 C01M C028 -90.7(2) . . . . ?
C00O C016 C01M C02D 89.6(2) . . . . ?
C00P C004 C00X C003 134.77(17) . . . . ?
C00P C004 C00X C00I -34.2(2) . . . . ?
C00P C00H C00Q C00I -9.6(2) . . . . ?
C00P C00H C00Q C01E 179.28(15) . . . . ?
C00P C00H C011 C01Q -0.5(3) . . . . ?
C00Q C00H C00P C004 8.0(2) . . . . ?
C00Q C00H C00P C00N -171.13(15) . . . . ?
C00Q C00H C011 C01Q 173.52(17) . . . . ?
C00Q C00I C00X C003 -136.89(17) . . . . ?
C00Q C00I C00X C004 32.8(2) . . . . ?
C00Q C01E C02X C02V 167.65(18) . . . . ?
C00R C003 C009 C001 179.64(14) . . . . ?
C00R C003 C009 C00T 5.2(2) . . . . ?
C00R C003 C00X C004 -7.9(3) . . . . ?
C00R C003 C00X C00I 160.67(15) . . . . ?
C00R C01S C02I C033 171.66(18) . . . . ?
C00S C01G C023 C01X 72.6(2) . . . . ?
C00S C01J C01K C010 177.43(16) . . . . ?
C00S C01J C01K C01I -5.3(3) . . . . ?
C00T C012 C013 C00O -2.0(3) . . . . ?
C00U C00A C016 C00O 10.1(2) . . . . ?
C00U C00A C016 C01M -168.52(16) . . . . ?
C00U C00A C019 C01Z -2.7(3) . . . . ?
C00U C00G C00I C00Q -47.1(2) . . . . ?
C00U C00G C00I C00X 144.92(16) . . . . ?
C00U C00Z C020 C01Z 0.3(3) . . . . ?
C00W C006 C00M C01T -2.5(2) . . . . ?
C00W C00E C00F C01H -9.8(2) . . . . ?
C00W C00E C00F C01R 167.10(16) . . . . ?
C00W C00E C00Y C007 -31.0(2) . . . . ?
C00W C00E C00Y C01G 137.65(18) . . . . ?
C00W C014 C01P C01H -2.9(3) . . . . ?
C00W C014 C01P C01W -178.95(16) . . . . ?
C00W C014 C01V C01T 0.2(3) . . . . ?
C00X C003 C009 C001 -7.7(2) . . . . ?
C00X C003 C009 C00T 177.85(16) . . . . ?
C00X C003 C00R C01S -95.75(19) . . . . ?
C00X C004 C00P C00H 14.3(2) . . . . ?
C00X C004 C00P C00N -166.56(15) . . . . ?
C00X C00I C00Q C00H -11.2(2) . . . . ?
C00X C00I C00Q C01E 159.57(15) . . . . ?
C00Y C007 C01F C01J -34.2(2) . . . . ?
C00Y C007 C01F C01O 146.87(17) . . . . ?
C00Y C00E C00F C01H 173.24(16) . . . . ?
C00Y C00E C00F C01R -9.9(3) . . . . ?
C00Y C00E C00W C006 7.7(2) . . . . ?
C00Y C00E C00W C014 -173.90(15) . . . . ?
C00Y C01G C023 C01X -99.5(2) . . . . ?
C010 C017 C01O C01B -174.73(16) . . . . ?
C010 C017 C01O C01F 5.3(3) . . . . ?
C010 C017 C021 C02B 178.47(17) . . . . ?
C010 C01A C025 C02E -179.08(17) . . . . ?
C010 C01A C025 C02N 0.6(3) . . . . ?
C011 C00H C00P C004 -177.75(16) . . . . ?
C011 C00H C00P C00N 3.1(2) . . . . ?
C011 C00H C00Q C00I 176.48(17) . . . . ?
C011 C00H C00Q C01E 5.3(2) . . . . ?
C013 C00O C016 C00A 170.52(16) . . . . ?
C013 C00O C016 C01M -10.9(3) . . . . ?
C014 C01P C01W C02F -82.0(2) . . . . ?
C014 C01P C01W C02P 91.5(2) . . . . ?
C016 C00A C00U C00G 2.8(2) . . . . ?
C016 C00A C00U C00Z -174.19(16) . . . . ?
C016 C00A C019 C01Z 176.23(18) . . . . ?
C016 C00O C013 C012 -175.48(16) . . . . ?
C016 C01M C028 C02Q 0.8(3) . . . . ?
C016 C01M C028 C02T -179.57(18) . . . . ?
C016 C01M C02D C02O -179.56(17) . . . . ?
C016 C01M C02D C02W 0.8(3) . . . . ?
C017 C010 C01A C00L 86.8(2) . . . . ?
C017 C010 C01A C025 -93.0(2) . . . . ?
C017 C010 C01K C01I 178.48(17) . . . . ?
C017 C010 C01K C01J -4.4(3) . . . . ?
C017 C021 C02B C01L -2.5(3) . . . . ?
C018 C00D C01U C01C 1.2(2) . . . . ?
C018 C00D C01U C02A -178.56(16) . . . . ?
C019 C00A C00U C00G -178.22(15) . . . . ?
C019 C00A C00U C00Z 4.8(2) . . . . ?
C019 C00A C016 C00O -168.87(16) . . . . ?
C019 C00A C016 C01M 12.5(3) . . . . ?
C019 C01Z C020 C00Z 1.9(3) . . . . ?
C01A C00L C01D C027 -2.4(3) . . . . ?
C01A C010 C017 C01O -176.77(16) . . . . ?
C01A C010 C017 C021 1.4(3) . . . . ?
C01A C010 C01K C01I -1.2(3) . . . . ?
C01A C010 C01K C01J 175.89(16) . . . . ?
C01A C025 C02E C027 -2.3(3) . . . . ?
C01B C01L C02B C021 4.4(3) . . . . ?
C01C C01Y C022 C018 0.7(3) . . . . ?
C01D C00L C01A C010 -178.63(16) . . . . ?
C01D C00L C01A C025 1.2(3) . . . . ?
C01D C027 C02E C025 1.2(3) . . . . ?
C01F C007 C00Y C00E -155.20(15) . . . . ?
C01F C007 C00Y C01G 35.1(2) . . . . ?
C01F C01J C01K C010 -3.6(3) . . . . ?
C01F C01J C01K C01I 173.60(17) . . . . ?
C01G C00S C01J C01F 8.8(2) . . . . ?
C01G C00S C01J C01K -172.21(16) . . . . ?
C01G C00S C026 C024 176.32(17) . . . . ?
C01H C00F C01R C029 -5.4(3) . . . . ?
C01H C01P C01W C02F 102.0(2) . . . . ?
C01H C01P C01W C02P -84.5(2) . . . . ?
C01H C02H C02J C029 -2.0(3) . . . . ?
C01I C024 C026 C00S -3.3(3) . . . . ?
C01J C00S C01G C00Y -8.1(2) . . . . ?
C01J C00S C01G C023 179.55(15) . . . . ?
C01J C00S C026 C024 1.5(3) . . . . ?
C01J C01F C01O C017 -13.3(3) . . . . ?
C01J C01F C01O C01B 166.72(17) . . . . ?
C01K C010 C017 C01O 3.5(3) . . . . ?
C01K C010 C017 C021 -178.27(17) . . . . ?
C01K C010 C01A C00L -93.5(2) . . . . ?
C01K C010 C01A C025 86.7(2) . . . . ?
C01K C01I C024 C026 0.5(3) . . . . ?
C01L C01B C01O C017 -5.2(3) . . . . ?
C01L C01B C01O C01F 174.76(17) . . . . ?
C01M C028 C02T C02S -0.5(3) . . . . ?
C01M C02D C02O C02S -1.2(3) . . . . ?
C01N C005 C006 C00M 8.5(2) . . . . ?
C01N C005 C006 C00W -179.27(15) . . . . ?
C01N C005 C007 C00Y 154.45(16) . . . . ?
C01N C005 C007 C01F -12.0(3) . . . . ?
C01N C02L C035 C038 167.6(3) . . . . ?
C01N C02L C2 C1 74.9(9) . . . . ?
C01O C017 C021 C02B -3.3(3) . . . . ?
C01O C01B C01L C02B -0.5(3) . . . . ?
C01O C01F C01J C00S -168.57(16) . . . . ?
C01O C01F C01J C01K 12.5(3) . . . . ?
C01P C014 C01V C01T -179.74(17) . . . . ?
C01P C01H C02H C02J 176.13(19) . . . . ?
C01P C01W C02F C02M 173.80(18) . . . . ?
C01P C01W C02F C031 -2.3(3) . . . . ?
C01P C01W C02P C02Z -173.24(19) . . . . ?
C01P C01W C02P C032 4.6(3) . . . . ?
C01Q C00J C00N C008 -178.98(17) . . . . ?
C01Q C00J C00N C00P 1.3(3) . . . . ?
C01R C00F C01H C01P -172.60(17) . . . . ?
C01R C00F C01H C02H 7.1(2) . . . . ?
C01R C029 C02J C02H 4.0(3) . . . . ?
C01U C00D C018 C022 -1.3(3) . . . . ?
C01U C00D C018 C02K 179.33(17) . . . . ?
C01U C01C C01Y C022 -0.9(3) . . . . ?
C01U C01C C01Y C02U 178.59(17) . . . . ?
C01V C014 C01P C01H 177.09(17) . . . . ?
C01V C014 C01P C01W 1.0(3) . . . . ?
C01W C02F C02M C030 -1.1(3) . . . . ?
C01W C02P C02Z C030 -0.2(3) . . . . ?
C01Y C01C C01U C00D 0.0(3) . . . . ?
C01Y C01C C01U C02A 179.70(17) . . . . ?
C021 C017 C01O C01B 7.0(2) . . . . ?
C021 C017 C01O C01F -173.01(16) . . . . ?
C023 C01X C02C C02R 68.9(2) . . . . ?
C024 C01I C01K C010 -179.13(18) . . . . ?
C024 C01I C01K C01J 3.7(3) . . . . ?
C026 C00S C01G C00Y 177.19(17) . . . . ?
C026 C00S C01G C023 4.8(2) . . . . ?
C026 C00S C01J C01F -176.19(16) . . . . ?
C026 C00S C01J C01K 2.8(3) . . . . ?
C028 C01M C02D C02O 0.7(3) . . . . ?
C028 C01M C02D C02W -178.97(18) . . . . ?
C02C C01X C023 C01G 68.6(2) . . . . ?
C02D C01M C028 C02Q -179.42(19) . . . . ?
C02D C01M C028 C02T 0.2(3) . . . . ?
C02D C02O C02S C02T 0.9(3) . . . . ?
C02D C02O C02S C037 179.6(2) . . . . ?
C02F C01W C02P C02Z 0.2(3) . . . . ?
C02F C01W C02P C032 178.1(2) . . . . ?
C02F C02M C030 C02Z 1.2(3) . . . . ?
C02F C02M C030 C036 -176.9(2) . . . . ?
C02G C00L C01A C010 3.6(3) . . . . ?
C02G C00L C01A C025 -176.55(18) . . . . ?
C02G C00L C01D C027 175.36(18) . . . . ?
C02H C01H C01P C014 -177.79(17) . . . . ?
C02H C01H C01P C01W -1.9(3) . . . . ?
C02K C018 C022 C01Y 179.75(17) . . . . ?
C02N C025 C02E C027 178.01(19) . . . . ?
C02O C02S C02T C028 0.0(3) . . . . ?
C02P C01W C02F C02M 0.4(3) . . . . ?
C02P C01W C02F C031 -175.8(2) . . . . ?
C02P C02Z C030 C02M -0.6(3) . . . . ?
C02P C02Z C030 C036 177.6(2) . . . . ?
C02Q C028 C02T C02S 179.0(2) . . . . ?
C02U C01Y C022 C018 -178.79(17) . . . . ?
C02W C02D C02O C02S 178.43(19) . . . . ?
C02Y C027 C02E C025 -178.87(19) . . . . ?
C031 C02F C02M C030 175.0(2) . . . . ?
C032 C02P C02Z C030 -178.0(2) . . . . ?
C034 C02V C02X C01E -174.3(2) . . . . ?
C037 C02S C02T C028 -178.7(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.002 0.250 115.9 9.2 ?
2 0.000 -0.002 0.750 115.9 9.2 ?
3 0.000 0.381 0.750 79.6 3.8 ?
4 0.000 0.619 0.250 79.6 3.8 ?
5 0.105 0.480 0.468 11.3 0.0 ?
6 0.105 0.520 0.968 11.3 0.0 ?
7 0.117 0.044 0.500 7.1 -0.0 ?
8 0.117 0.956 0.000 7.1 -0.0 ?
9 0.206 0.334 0.410 20.0 0.4 ?
10 0.206 0.666 0.910 20.0 0.4 ?
11 0.228 0.233 0.200 7.1 0.0 ?
12 0.228 0.767 0.700 7.1 0.0 ?
13 0.272 0.267 0.800 7.1 0.0 ?
14 0.272 0.733 0.300 7.1 0.0 ?
15 0.294 0.166 0.590 20.0 0.4 ?
16 0.294 0.834 0.090 20.0 0.4 ?
17 0.383 0.456 0.500 7.1 -0.0 ?
18 0.383 0.544 0.000 7.1 -0.0 ?
19 0.395 -0.020 0.032 11.3 0.0 ?
20 0.395 0.020 0.532 11.3 0.0 ?
21 0.500 0.498 0.750 115.9 9.2 ?
22 0.500 0.502 0.250 115.9 9.2 ?
23 0.500 0.119 0.250 79.6 3.8 ?
24 0.500 0.881 0.750 79.6 3.8 ?
25 0.605 -0.020 0.468 11.3 0.0 ?
26 0.605 0.020 0.968 11.3 0.0 ?
27 0.617 0.456 0.000 7.1 -0.0 ?
28 0.617 0.544 0.500 7.1 -0.0 ?
29 0.706 0.166 0.910 20.0 0.4 ?
30 0.706 0.834 0.410 20.0 0.4 ?
31 0.728 0.267 0.700 7.1 0.0 ?
32 0.728 0.733 0.200 7.1 0.0 ?
33 0.772 0.233 0.300 7.1 0.0 ?
34 0.772 0.767 0.800 7.1 0.0 ?
35 0.794 0.334 0.090 20.0 0.4 ?
36 0.794 0.666 0.590 20.0 0.4 ?
37 0.883 0.044 0.000 7.1 -0.0 ?
38 0.883 0.956 0.500 7.1 -0.0 ?
39 0.895 0.480 0.032 11.3 0.0 ?
40 0.895 0.520 0.532 11.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file                  
;
TITL 2_a.res in C2/c
    2.res
    created by SHELXL-2017/1 at 20:00:39 on 10-Aug-2022
REM Old TITL 2 in C2/c
REM SHELXT solution in C2/c
REM R1 0.157, Rweak 0.007, Alpha 0.034, Orientation as input
REM Formula found by SHELXT: C116
CELL 1.54178 37.1031 18.2874 30.6172 90 123.328 90
ZERR 8 0.0013 0.0006 0.001 0 0.002 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H
UNIT 928 864

L.S. 20
PLAN  20
SIZE 0.46 0.16 0.11
TEMP -173.15
CONF
list 4
fmap 2
MORE -1
ACTA
BOND $H
ABIN
REM <olex2.extras>
REM <HklSrc "%.\\2.hkl">
REM </olex2.extras>

WGHT    0.074600   17.496201
FVAR       0.10944
C001  1    0.840940    0.623359    0.738595    11.00000    0.01990    0.01780 =
         0.01342   -0.00030    0.00797   -0.00035
C002  1    0.722950    0.418704    0.647012    11.00000    0.02141    0.01159 =
         0.01423    0.00100    0.00786    0.00102
C003  1    0.766699    0.575032    0.673858    11.00000    0.02062    0.01698 =
         0.01420   -0.00018    0.00877    0.00015
C004  1    0.759395    0.442955    0.647107    11.00000    0.01823    0.01386 =
         0.01282    0.00142    0.00531    0.00157
C005  1    0.704348    0.955887    0.667103    11.00000    0.02153    0.01694 =
         0.01480    0.00215    0.00880    0.00081
C006  1    0.739049    1.007928    0.682241    11.00000    0.02238    0.01636 =
         0.01286    0.00450    0.00747    0.00110
C007  1    0.703590    0.891388    0.643953    11.00000    0.02125    0.01654 =
         0.01543    0.00216    0.00863    0.00050
C008  1    0.704866    0.332592    0.575938    11.00000    0.02150    0.01240 =
         0.01345    0.00143    0.00681   -0.00002
C009  1    0.795055    0.636529    0.703459    11.00000    0.02180    0.01739 =
         0.01379    0.00068    0.00867    0.00138
C00A  1    0.927617    0.594390    0.816766    11.00000    0.02120    0.02079 =
         0.01627   -0.00203    0.00898   -0.00084
C00B  1    0.694810    0.365233    0.609713    11.00000    0.02167    0.01243 =
         0.01479    0.00173    0.00764    0.00106
C00C  1    0.656357    0.346777    0.607515    11.00000    0.02169    0.01513 =
         0.01781   -0.00112    0.00789   -0.00327
AFIX  43
H00C  2    0.636212    0.313973    0.581342    11.00000   -1.20000
AFIX   0
C00D  1    0.672815    0.283403    0.533089    11.00000    0.02046    0.01859 =
         0.01795   -0.00391    0.01095   -0.00239

C00E  1    0.770759    0.923535    0.648735    11.00000    0.02328    0.01620 =
         0.01546    0.00237    0.00946   -0.00016
C00F  1    0.808060    0.897570    0.651280    11.00000    0.02518    0.02068 =
         0.01649    0.00300    0.01041    0.00172
C00G  1    0.857960    0.554460    0.740223    11.00000    0.01963    0.01640 =
         0.01617   -0.00080    0.00959   -0.00141
C00H  1    0.815029    0.414342    0.629230    11.00000    0.02121    0.01470 =
         0.01551    0.00037    0.00828    0.00027
C00I  1    0.830980    0.503485    0.697520    11.00000    0.01967    0.01275 =
         0.01656    0.00146    0.00840    0.00034
C00J  1    0.759030    0.308913    0.554493    11.00000    0.02515    0.01813 =
         0.01786   -0.00545    0.00955   -0.00226
AFIX  43
H00J  2    0.740789    0.273149    0.529490    11.00000   -1.20000
AFIX   0
C00K  1    0.714196    0.444531    0.684246    11.00000    0.02149    0.01625 =
         0.01513   -0.00041    0.00771    0.00036
AFIX  43
H00K  2    0.733877    0.477218    0.710933    11.00000   -1.20000
AFIX   0

C00L  1    0.520803    0.732699    0.555629    11.00000    0.02600    0.03041 =
         0.01709   -0.00049    0.01064    0.00137
C00M  1    0.742349    1.072775    0.707316    11.00000    0.02881    0.01631 =
         0.01966    0.00233    0.01306    0.00033
AFIX  43
H00M  2    0.719046    1.087781    0.709848    11.00000   -1.20000
AFIX   0

C00N  1    0.745010    0.347084    0.583044    11.00000    0.02330    0.01410 =
         0.01350    0.00106    0.00842    0.00024
C00O  1    0.868513    0.681298    0.771429    11.00000    0.02132    0.01752 =
         0.01568   -0.00252    0.00876   -0.00289
C00P  1    0.772746    0.401881    0.619728    11.00000    0.02045    0.01202 =
         0.01323    0.00148    0.00708   -0.00039
C00Q  1    0.844948    0.462590    0.672075    11.00000    0.01965    0.01526 =
         0.01593    0.00083    0.00805    0.00085
C00R  1    0.718855    0.592011    0.637876    11.00000    0.01940    0.01623 =
         0.01936   -0.00117    0.00910    0.00067
AFIX  23
H00A  2    0.710042    0.623786    0.656620    11.00000   -1.20000
H00B  2    0.702304    0.545860    0.629056    11.00000   -1.20000
AFIX   0

C00S  1    0.667487    0.817733    0.548402    11.00000    0.02555    0.01371 =
         0.02044   -0.00076    0.01149   -0.00011
C00T  1    0.779565    0.705663    0.702726    11.00000    0.02126    0.01858 =
         0.01810    0.00045    0.00833    0.00132
AFIX  43
H00T  2    0.749435    0.714630    0.680839    11.00000   -1.20000
AFIX   0
C00U  1    0.899985    0.536584    0.783675    11.00000    0.01960    0.01840 =
         0.01506   -0.00105    0.00877   -0.00011
C00V  1    0.648079    0.375427    0.642322    11.00000    0.02278    0.01911 =
         0.02196    0.00128    0.01227   -0.00025
AFIX  43
H00V  2    0.622078    0.363271    0.639739    11.00000   -1.20000
AFIX   0

C00W  1    0.773971    0.986976    0.676651    11.00000    0.02383    0.01640 =
         0.01299    0.00331    0.00814    0.00005
C00X  1    0.784135    0.508429    0.674866    11.00000    0.01969    0.01753 =
         0.01312    0.00067    0.00702   -0.00065
C00Y  1    0.728784    0.885565    0.620221    11.00000    0.02209    0.01069 =
         0.02003    0.00161    0.01096    0.00203
C00Z  1    0.914734    0.463178    0.796872    11.00000    0.02445    0.01856 =
         0.01845   -0.00240    0.01085   -0.00103
AFIX  43
H00Z  2    0.896012    0.424324    0.776354    11.00000   -1.20000
AFIX   0

C010  1    0.600527    0.739437    0.595687    11.00000    0.02233    0.01672 =
         0.02321    0.00049    0.01078   -0.00013
C011  1    0.826337    0.374531    0.600090    11.00000    0.02292    0.02209 =
         0.01991   -0.00257    0.01070   -0.00167
AFIX  43
H011  2    0.853874    0.382258    0.605618    11.00000   -1.20000
AFIX   0
C012  1    0.807274    0.763128    0.733565    11.00000    0.02888    0.01458 =
         0.02380   -0.00137    0.01298    0.00241
AFIX  43
H012  2    0.795680    0.810282    0.731475    11.00000   -1.20000
AFIX   0
C013  1    0.850662    0.751686    0.766451    11.00000    0.02590    0.01609 =
         0.01991   -0.00408    0.00992   -0.00297
AFIX  43
H013  2    0.869039    0.791323    0.786171    11.00000   -1.20000
AFIX   0

C014  1    0.812216    1.030842    0.701093    11.00000    0.02461    0.02068 =
         0.01553    0.00102    0.00834   -0.00390
C015  1    0.678145    0.423193    0.682243    11.00000    0.02652    0.01942 =
         0.01808    0.00144    0.01288    0.00115
AFIX  43
H015  2    0.673159    0.440446    0.707752    11.00000   -1.20000
AFIX   0
C016  1    0.912834    0.666879    0.807860    11.00000    0.02047    0.02001 =
         0.01745   -0.00348    0.00826   -0.00178

C017  1    0.624641    0.762779    0.648124    11.00000    0.02449    0.01425 =
         0.02233    0.00049    0.01215    0.00061
C018  1    0.670060    0.209656    0.542734    11.00000    0.02734    0.01892 =
         0.02340   -0.00389    0.01462   -0.00301
C019  1    0.970338    0.575397    0.859493    11.00000    0.02258    0.02456 =
         0.01984   -0.00426    0.00714   -0.00206
AFIX  43
H019  2    0.989640    0.613049    0.881008    11.00000   -1.20000
AFIX   0

C01A  1    0.560009    0.695983    0.575273    11.00000    0.02258    0.02346 =
         0.01826   -0.00016    0.01027   -0.00224
C01B  1    0.687845    0.824922    0.721384    11.00000    0.02984    0.01546 =
         0.02202   -0.00101    0.01291   -0.00201
AFIX  43
H01B  2    0.714058    0.851028    0.734946    11.00000   -1.20000
AFIX   0

C01C  1    0.612421    0.268351    0.443999    11.00000    0.02095    0.03154 =
         0.01901   -0.00562    0.00867   -0.00078
AFIX  43
H01G  2    0.592963    0.288379    0.410271    11.00000   -1.20000
AFIX   0

C01D  1    0.483545    0.691543    0.537821    11.00000    0.02216    0.04194 =
         0.02070    0.00699    0.01103    0.00295
AFIX  43
H01D  2    0.457139    0.716236    0.525745    11.00000   -1.20000
AFIX   0

C01E  1    0.889373    0.474084    0.681678    11.00000    0.02012    0.02133 =
         0.01905   -0.00403    0.00958   -0.00087
AFIX  23
H01H  2    0.910395    0.485033    0.719121    11.00000   -1.20000
H01J  2    0.898702    0.428620    0.673095    11.00000   -1.20000
AFIX   0

C01F  1    0.672449    0.832891    0.631311    11.00000    0.02343    0.01343 =
         0.01946    0.00056    0.01071    0.00082
C01G  1    0.708699    0.856647    0.570667    11.00000    0.02574    0.01316 =
         0.02052    0.00033    0.01306    0.00118
C01H  1    0.846035    0.942424    0.675161    11.00000    0.02342    0.02814 =
         0.01945    0.00105    0.00956   -0.00074
C01I  1    0.591761    0.732646    0.509601    11.00000    0.02439    0.02242 =
         0.02204   -0.00388    0.00941   -0.00412
AFIX  43
H01I  2    0.566086    0.704810    0.495738    11.00000   -1.20000
AFIX   0
C01J  1    0.651762    0.802258    0.581204    11.00000    0.02379    0.01376 =
         0.02004   -0.00056    0.01103   -0.00029
C01K  1    0.614582    0.756623    0.562496    11.00000    0.02278    0.01732 =
         0.02000   -0.00136    0.00943   -0.00172
C01L  1    0.675594    0.804912    0.754201    11.00000    0.03659    0.01534 =
         0.02030    0.00078    0.01504   -0.00106
AFIX  43
H01L  2    0.693290    0.816732    0.790312    11.00000   -1.20000
AFIX   0

C01M  1    0.943413    0.728677    0.835394    11.00000    0.01904    0.01744 =
         0.02619   -0.00296    0.00524    0.00064
C01N  1    0.667912    0.979844    0.672812    11.00000    0.02574    0.01730 =
         0.02050   -0.00164    0.01345   -0.00080
AFIX  23
H01A  2    0.680230    1.004731    0.706879    11.00000   -1.20000
H01C  2    0.652063    0.936137    0.672579    11.00000   -1.20000
AFIX   0
C01O  1    0.662149    0.807517    0.667039    11.00000    0.02614    0.01447 =
         0.02182   -0.00026    0.01279    0.00013
C01P  1    0.847611    1.008929    0.699081    11.00000    0.02342    0.02737 =
         0.02022    0.00035    0.00999   -0.00377

C01Q  1    0.798371    0.323040    0.562581    11.00000    0.02887    0.02326 =
         0.02214   -0.00775    0.01595   -0.00246
AFIX  43
H01Q  2    0.806946    0.297759    0.542613    11.00000   -1.20000
AFIX   0

C01R  1    0.810221    0.826843    0.633258    11.00000    0.02547    0.02420 =
         0.02106    0.00215    0.01105    0.00257
AFIX  43
H01R  2    0.786300    0.794712    0.620112    11.00000   -1.20000
AFIX   0

C01S  1    0.707479    0.629990    0.587216    11.00000    0.02140    0.02130 =
         0.02000    0.00288    0.00794    0.00248
AFIX  23
H01K  2    0.677756    0.649519    0.569363    11.00000   -1.20000
H01M  2    0.727258    0.671836    0.595941    11.00000   -1.20000
AFIX   0

C01T  1    0.779315    1.117218    0.729218    11.00000    0.03588    0.01680 =
         0.02200   -0.00368    0.01658   -0.00416
AFIX  43
H01T  2    0.780366    1.162076    0.745530    11.00000   -1.20000
AFIX   0

C01U  1    0.644043    0.313128    0.483179    11.00000    0.01958    0.02233 =
         0.01958   -0.00380    0.01058   -0.00143
C01V  1    0.813511    1.096361    0.727176    11.00000    0.02870    0.02237 =
         0.02153   -0.00312    0.01213   -0.00715
AFIX  43
H01V  2    0.838703    1.125923    0.743397    11.00000   -1.20000
AFIX   0
C01W  1    0.887377    1.056007    0.726098    11.00000    0.02540    0.03284 =
         0.02895   -0.01001    0.01564   -0.00808
C01X  1    0.697452    0.930970    0.494109    11.00000    0.02646    0.02944 =
         0.01953    0.00303    0.01145   -0.00132
AFIX  23
H01E  2    0.705272    0.931778    0.467970    11.00000   -1.20000
H01F  2    0.666493    0.918150    0.475565    11.00000   -1.20000
AFIX   0

C01Y  1    0.608604    0.195315    0.452939    11.00000    0.02115    0.03033 =
         0.02858   -0.01351    0.01353   -0.00662
C01Z  1    0.983602    0.504970    0.869673    11.00000    0.02043    0.02896 =
         0.02216   -0.00012    0.00404    0.00465
AFIX  43
H01Z  2    1.012099    0.493882    0.897937    11.00000   -1.20000
AFIX   0
C020  1    0.955367    0.447479    0.838547    11.00000    0.02747    0.02198 =
         0.02141    0.00193    0.00988    0.00497
AFIX  43
H020  2    0.964695    0.398099    0.846665    11.00000   -1.20000
AFIX   0

C021  1    0.612171    0.744820    0.683652    11.00000    0.02813    0.01671 =
         0.02809    0.00060    0.01636   -0.00061
AFIX  43
H021  2    0.586585    0.717415    0.671482    11.00000   -1.20000
AFIX   0

C022  1    0.637671    0.166763    0.502206    11.00000    0.03050    0.01725 =
         0.03483   -0.00786    0.02028   -0.00634
AFIX  43
H022  2    0.635545    0.116636    0.508644    11.00000   -1.20000
AFIX   0

C023  1    0.724008    0.871106    0.534677    11.00000    0.02628    0.01930 =
         0.02004   -0.00292    0.01375   -0.00144
AFIX  23
H02A  2    0.722027    0.825314    0.516229    11.00000   -1.20000
H02B  2    0.754682    0.886113    0.555860    11.00000   -1.20000
AFIX   0
C024  1    0.606524    0.749383    0.478729    11.00000    0.03143    0.02356 =
         0.01861   -0.00479    0.01008   -0.00602
AFIX  43
H024  2    0.590789    0.733303    0.443419    11.00000   -1.20000
AFIX   0
C025  1    0.561338    0.619568    0.575940    11.00000    0.02256    0.02344 =
         0.02510    0.00328    0.00951   -0.00099
C026  1    0.644611    0.790008    0.498097    11.00000    0.02951    0.02052 =
         0.02009   -0.00171    0.01271   -0.00227
AFIX  43
H026  2    0.654850    0.798591    0.476121    11.00000   -1.20000
AFIX   0
C027  1    0.483842    0.616156    0.537196    11.00000    0.02171    0.03962 =
         0.02096    0.01040    0.00690   -0.00350

C028  1    0.963821    0.759281    0.812266    11.00000    0.02202    0.02250 =
         0.03964    0.00117    0.01093   -0.00089
C029  1    0.845688    0.804141    0.634395    11.00000    0.03459    0.02720 =
         0.02825    0.00014    0.01653    0.00817
AFIX  43
H029  2    0.846290    0.756657    0.622226    11.00000   -1.20000
AFIX   0

C02A  1    0.647642    0.392412    0.472342    11.00000    0.02697    0.02537 =
         0.02235    0.00451    0.00899    0.00146
AFIX 137
H02   2    0.647512    0.423270    0.498423    11.00000   -1.50000
H     2    0.623146    0.405471    0.437363    11.00000   -1.50000
HA    2    0.674603    0.399966    0.474203    11.00000   -1.50000
AFIX   0

C02B  1    0.636409    0.766422    0.734459    11.00000    0.03447    0.01802 =
         0.02622    0.00228    0.01915    0.00030
AFIX  43
H02C  2    0.626980    0.755602    0.756989    11.00000   -1.20000
AFIX   0
C02C  1    0.703968    1.007350    0.517314    11.00000    0.03657    0.02599 =
         0.03060    0.00803    0.01933    0.00681
AFIX  23
H02D  2    0.681985    1.040445    0.490054    11.00000   -1.20000
H02E  2    0.699107    1.005396    0.546014    11.00000   -1.20000
AFIX   0

C02D  1    0.951956    0.755706    0.882957    11.00000    0.02348    0.02199 =
         0.02485   -0.00681    0.00191    0.00483
C02E  1    0.523036    0.580662    0.555997    11.00000    0.02805    0.02447 =
         0.02866    0.00589    0.00952   -0.00504
AFIX  43
H02F  2    0.523641    0.528763    0.555191    11.00000   -1.20000
AFIX   0
C02F  1    0.889662    1.118343    0.701151    11.00000    0.03554    0.03429 =
         0.03725   -0.01080    0.02597   -0.00979
C02G  1    0.518589    0.814907    0.551936    11.00000    0.03422    0.03116 =
         0.03458   -0.00392    0.01469    0.00697
AFIX 137
H02G  2    0.540980    0.835959    0.585617    11.00000   -1.50000
H02H  2    0.490166    0.831362    0.542994    11.00000   -1.50000
H02I  2    0.523181    0.830877    0.524796    11.00000   -1.50000
AFIX   0
C02H  1    0.882101    0.917060    0.673980    11.00000    0.02192    0.03930 =
         0.02998   -0.00189    0.01261    0.00070
AFIX  43
H02J  2    0.906888    0.947268    0.687786    11.00000   -1.20000
AFIX   0

C02I  1    0.710551    0.578959    0.550020    11.00000    0.04094    0.03146 =
         0.02674    0.00355    0.01910    0.00896
AFIX  23
H1    2    0.741114    0.565251    0.565811    11.00000   -1.20000
HB    2    0.694204    0.533675    0.545462    11.00000   -1.20000
AFIX   0

C02J  1    0.881579    0.851084    0.653640    11.00000    0.02778    0.03837 =
         0.03430   -0.00058    0.01761    0.00588
AFIX  43
H02K  2    0.905489    0.836245    0.652295    11.00000   -1.20000
AFIX   0

C02K  1    0.700903    0.176998    0.595714    11.00000    0.04192    0.01965 =
         0.02757    0.00391    0.01525   -0.00231
AFIX 137
H2    2    0.730588    0.187820    0.606574    11.00000   -1.50000
HC    2    0.696746    0.123907    0.594071    11.00000   -1.50000
HD    2    0.695490    0.197965    0.621053    11.00000   -1.50000
AFIX   0

C02L  1    0.636396    1.031602    0.628898    11.00000    0.03125    0.04206 =
         0.03186    0.01162    0.01976    0.01409
PART 1
AFIX  23
H02L  2    0.652453    1.071404    0.624892    10.65000   -1.20000
H02M  2    0.616584    1.053755    0.637341    10.65000   -1.20000
AFIX  23
PART 2
H02N  2    0.613461    1.041777    0.635290    10.35000   -1.20000
H02O  2    0.652319    1.078080    0.635640    10.35000   -1.20000
AFIX   0
PART 0
C02M  1    0.925321    1.164928    0.729321    11.00000    0.04553    0.03817 =
         0.05066   -0.01703    0.03712   -0.01714
AFIX  43
H02P  2    0.927391    1.206859    0.712503    11.00000   -1.20000
AFIX   0
C02N  1    0.603569    0.579546    0.597660    11.00000    0.02358    0.02210 =
         0.04991    0.00254    0.01160   -0.00044
AFIX 137
H02Q  2    0.598469    0.526689    0.595323    11.00000   -1.50000
H02R  2    0.623735    0.593369    0.634313    11.00000   -1.50000
H02S  2    0.615864    0.592650    0.577416    11.00000   -1.50000
AFIX   0

C02O  1    0.980567    0.813807    0.906679    11.00000    0.03085    0.02296 =
         0.03328   -0.01099   -0.00312    0.00680
AFIX  43
H3    2    0.985996    0.832919    0.938618    11.00000   -1.20000
AFIX   0

C02P  1    0.919963    1.040922    0.778204    11.00000    0.02442    0.04563 =
         0.03291   -0.00926    0.01346   -0.00571
C02Q  1    0.954367    0.730831    0.761144    11.00000    0.03597    0.04640 =
         0.04186    0.00510    0.02390   -0.00416
AFIX 137
H4    2    0.967461    0.763197    0.748068    11.00000   -1.50000
HE    2    0.923084    0.729149    0.735824    11.00000   -1.50000
HF    2    0.966367    0.681519    0.766069    11.00000   -1.50000
AFIX   0

C02R  1    0.748505    1.039537    0.538454    11.00000    0.04339    0.02207 =
         0.03938    0.00290    0.01832   -0.00330
AFIX 137
H02T  2    0.753969    1.040675    0.510573    11.00000   -1.50000
H02U  2    0.770415    1.009274    0.567382    11.00000   -1.50000
H02V  2    0.749782    1.089368    0.551008    11.00000   -1.50000
AFIX   0

C02S  1    1.001416    0.844596    0.884777    11.00000    0.02504    0.01690 =
         0.05615   -0.00421   -0.00174    0.00012
C02T  1    0.992638    0.816662    0.837846    11.00000    0.02391    0.02349 =
         0.06043    0.00729    0.01150   -0.00264
AFIX  43
H5    2    1.006742    0.837331    0.822611    11.00000   -1.20000
AFIX   0
C02U  1    0.573384    0.148120    0.410173    11.00000    0.03026    0.04142 =
         0.04108   -0.02339    0.01741   -0.01400
AFIX 137
H6    2    0.546851    0.154201    0.409526    11.00000   -1.50000
HG    2    0.582330    0.096739    0.416912    11.00000   -1.50000
HH    2    0.568145    0.162835    0.376368    11.00000   -1.50000
AFIX   0
C02V  1    0.933489    0.561905    0.664268    11.00000    0.03431    0.04414 =
         0.04048    0.00140    0.02224   -0.00287
AFIX  23
H7    2    0.950834    0.573178    0.702118    11.00000   -1.20000
HI    2    0.948048    0.521730    0.658074    11.00000   -1.20000
AFIX   0
C02W  1    0.930460    0.721620    0.907750    11.00000    0.03962    0.04017 =
         0.02116   -0.00767    0.01040    0.00616
AFIX 137
H8    2    0.941579    0.671960    0.919391    11.00000   -1.50000
HJ    2    0.899227    0.719652    0.882155    11.00000   -1.50000
HK    2    0.936580    0.751059    0.937843    11.00000   -1.50000
AFIX   0
C02X  1    0.888913    0.536601    0.648614    11.00000    0.02954    0.04932 =
         0.03778    0.01060    0.01743   -0.00255
AFIX  23
H9    2    0.872681    0.520899    0.611587    11.00000   -1.20000
HL    2    0.873337    0.578538    0.651258    11.00000   -1.20000
AFIX   0

C02Y  1    0.442697    0.573508    0.516600    11.00000    0.02271    0.05681 =
         0.04414    0.01919    0.00826   -0.00773
AFIX 137
H02W  2    0.444439    0.527028    0.501927    11.00000   -1.50000
H02X  2    0.418198    0.601950    0.489307    11.00000   -1.50000
H02Y  2    0.438741    0.563857    0.545196    11.00000   -1.50000
AFIX   0
C02Z  1    0.954521    1.089106    0.804753    11.00000    0.02621    0.06227 =
         0.03595   -0.01729    0.01395   -0.01181
AFIX  43
H02Z  2    0.976627    1.079087    0.840110    11.00000   -1.20000
AFIX   0
C030  1    0.957660    1.151379    0.781116    11.00000    0.03691    0.05641 =
         0.05079   -0.02982    0.03059   -0.02114
C031  1    0.853494    1.137821    0.646564    11.00000    0.05110    0.04748 =
         0.03730    0.00196    0.02606   -0.01480
AFIX 137
H03A  2    0.828648    1.154943    0.646963    11.00000   -1.50000
H03B  2    0.845244    1.094597    0.624094    11.00000   -1.50000
H03C  2    0.862994    1.176629    0.633023    11.00000   -1.50000
AFIX   0
C032  1    0.917196    0.975274    0.805995    11.00000    0.02885    0.05497 =
         0.03367    0.00598    0.00614    0.00135
AFIX 137
H03D  2    0.918485    0.930500    0.789313    11.00000   -1.50000
H03E  2    0.889936    0.976627    0.804029    11.00000   -1.50000
H03F  2    0.941370    0.976010    0.842711    11.00000   -1.50000
AFIX   0

C033  1    0.693117    0.613116    0.496736    11.00000    0.05376    0.05222 =
         0.03036    0.01009    0.02641    0.01901
AFIX 137
H03O  2    0.696165    0.578375    0.474591    11.00000   -1.50000
H03P  2    0.709369    0.657716    0.500918    11.00000   -1.50000
H03Q  2    0.662578    0.625278    0.480346    11.00000   -1.50000
AFIX   0
C034  1    0.931815    0.629027    0.634065    11.00000    0.04772    0.05222 =
         0.06563    0.01365    0.03318   -0.00519
AFIX 137
H03R  2    0.918072    0.616341    0.597103    11.00000   -1.50000
H03S  2    0.961192    0.646582    0.648163    11.00000   -1.50000
H03T  2    0.915101    0.667508    0.637422    11.00000   -1.50000
AFIX   0

PART 1
C035  1    0.609761    0.986060    0.576311    10.65000    0.02786    0.03522 =
         0.01969    0.00494    0.00454    0.01138
AFIX  23
H03G  2    0.628811    0.972944    0.564254    10.65000   -1.20000
H03H  2    0.599420    0.940157    0.582997    10.65000   -1.20000
AFIX   0
PART 0
C036  1    0.994727    1.204123    0.811731    11.00000    0.05085    0.08043 =
         0.06891   -0.04248    0.03847   -0.03998
AFIX 137
H03I  2    1.020769    1.183766    0.815602    11.00000   -1.50000
H03J  2    0.999827    1.211957    0.846367    11.00000   -1.50000
H03K  2    0.987623    1.250849    0.793078    11.00000   -1.50000
AFIX   0

C037  1    1.032150    0.907855    0.910781    11.00000    0.03730    0.01967 =
         0.08603   -0.00600   -0.00514   -0.00650
AFIX 137
H03U  2    1.019082    0.952333    0.890094    11.00000   -1.50000
H03V  2    1.059088    0.897347    0.913187    11.00000   -1.50000
H03W  2    1.038250    0.914988    0.945959    11.00000   -1.50000
AFIX   0

PART 1
C038  1    0.570910    1.029893    0.533271    10.65000    0.03018    0.04792 =
         0.02253    0.00978    0.00420    0.01347
AFIX 137
H03L  2    0.555862    1.001297    0.500877    10.65000   -1.50000
H03M  2    0.581023    1.075981    0.527280    10.65000   -1.50000
H03N  2    0.551113    1.040307    0.544254    10.65000   -1.50000
AFIX   0
PART 2
C1    1    0.579977    0.966852    0.560277    10.35000    0.04792    0.06670 =
         0.05017    0.00659    0.01901    0.00534
AFIX 137
H1A   2    0.567245    0.951331    0.524008    10.35000   -1.50000
H1B   2    0.557761    0.989935    0.563609    10.35000   -1.50000
H1C   2    0.591701    0.924169    0.583369    10.35000   -1.50000
AFIX   0
C2    1    0.614942    1.019729    0.575102    10.35000    0.05244    0.04960 =
         0.03644    0.01987    0.02755    0.01703
AFIX  23
H2A   2    0.635173    0.999957    0.566515    10.35000   -1.20000
H2B   2    0.602868    1.066222    0.555886    10.35000   -1.20000
AFIX   0
HKLF 4




REM  2_a.res in C2/c
REM R1 =  0.0562 for   12636 Fo > 4sig(Fo)  and  0.0681 for all   15370 data
REM   1080 parameters refined using      0 restraints

END

WGHT      0.0745     17.5381

REM Highest difference peak  0.488,  deepest hole -0.362,  1-sigma level  0.066
Q1    1   0.9190  0.4123  0.6981  11.00000  0.05    0.49
Q2    1   0.5208  0.7716  0.5663  11.00000  0.05    0.35
Q3    1   0.8942  0.5997  0.6509  11.00000  0.05    0.34
Q4    1   0.5606  0.6590  0.5664  11.00000  0.05    0.33
Q5    1   0.4825  0.6530  0.5202  11.00000  0.05    0.32
Q6    1   0.5618  0.6579  0.5863  11.00000  0.05    0.32
Q7    1   0.5189  0.7694  0.5431  11.00000  0.05    0.31
Q8    1   0.9129  0.5027  0.7768  11.00000  0.05    0.28
Q9    1   0.5373  0.7162  0.5641  11.00000  0.05    0.28
Q10   1   0.9227  0.6340  0.8024  11.00000  0.05    0.28
Q11   1   0.6962  0.9331  0.6398  11.00000  0.05    0.27
Q12   1   0.7815  0.6779  0.6796  11.00000  0.05    0.26
Q13   1   0.7143  0.1527  0.6433  11.00000  0.05    0.26
Q14   1   1.0082  1.2337  0.7993  11.00000  0.05    0.26
Q15   1   0.6694  0.2496  0.5392  11.00000  0.05    0.25
Q16   1   0.7125  0.9090  0.6779  11.00000  0.05    0.25
Q17   1   0.8084  0.8701  0.6347  11.00000  0.05    0.25
Q18   1   0.4716  0.7494  0.5130  11.00000  0.05    0.24
Q19   1   0.8941  1.0740  0.7096  11.00000  0.05    0.24
Q20   1   0.6354  0.8092  0.8217  11.00000  0.05    0.24
;
_shelx_res_checksum              88458
_shelx_fab_file                  
;
-44 0 18 -0.8609 0.0000
-44 0 20 2.7135 -0.0076
-44 0 22 -2.5204 0.0010
-44 2 19 1.2307 0.0055
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24 12 2 -2.4032 -0.0022
24 12 3 0.5469 -0.0135
24 12 4 0.3922 0.0091
24 12 5 0.9874 0.0208
24 12 6 -0.5932 -0.0035
24 12 7 -1.2016 -0.0082
24 12 8 0.9758 0.0178
24 14 0 0.1292 0.0144
24 14 1 -1.2224 -0.0085
25 1 0 -0.3558 -0.0357
25 1 1 0.4709 -0.0422
25 1 2 0.7510 0.0570
25 1 3 -0.0891 0.0067
25 1 4 1.4010 0.0392
25 1 5 0.9788 -0.0115
25 1 6 -2.9288 0.0257
25 1 7 -0.6511 0.0363
25 1 8 1.5235 -0.0056
25 1 9 0.5811 0.0228
25 1 10 0.3470 -0.0086
25 1 11 -0.3182 -0.0303
25 1 12 -1.6127 0.0033
25 1 13 -0.4261 0.0143
25 3 0 1.3593 -0.0167
25 3 1 0.5372 0.0005
25 3 2 -1.3613 0.0444
25 3 3 -0.5006 -0.0127
25 3 4 3.2287 -0.0290
25 3 5 2.0153 0.0252
25 3 6 -3.0299 0.0146
25 3 7 -1.6607 -0.0061
25 3 8 2.6327 0.0330
25 3 9 0.5328 0.0071
25 3 10 0.6588 0.0064
25 3 11 0.7650 -0.0158
25 3 12 0.2226 -0.0084
25 3 13 -0.2856 0.0125
25 5 0 3.2179 0.0030
25 5 1 -1.2694 0.0215
25 5 2 -2.8313 -0.0183
25 5 3 -0.2697 0.0019
25 5 4 4.0059 -0.0006
25 5 5 0.6861 -0.0175
25 5 6 -3.0877 0.0017
25 5 7 -0.8806 -0.0073
25 5 8 1.2915 0.0132
25 5 9 -0.5028 -0.0069
25 5 10 -0.1194 -0.0082
25 5 11 1.2510 -0.0034
25 5 12 0.3108 -0.0104
25 7 0 2.1393 -0.0152
25 7 1 -1.3802 0.0091
25 7 2 -1.3997 0.0041
25 7 3 0.2547 0.0044
25 7 4 1.9970 -0.0076
25 7 5 2.0200 -0.0094
25 7 6 -1.8096 0.0061
25 7 7 -0.2330 -0.0092
25 7 8 0.8005 0.0004
25 7 9 -0.5521 -0.0040
25 7 10 0.5663 -0.0084
25 7 11 -0.9220 -0.0148
25 9 0 2.0704 -0.0149
25 9 1 -0.8406 0.0096
25 9 2 -2.5087 -0.0016
25 9 3 -0.6807 -0.0135
25 9 4 1.0035 0.0102
25 9 5 2.3799 0.0086
25 9 6 -1.4034 -0.0187
25 9 7 -1.1567 0.0049
25 9 8 1.9167 0.0238
25 9 9 -0.5014 -0.0005
25 9 10 0.7070 -0.0150
25 11 0 2.0478 0.0062
25 11 1 -0.5302 -0.0035
25 11 2 -3.0000 -0.0030
25 11 3 0.3130 0.0080
25 11 4 0.0503 -0.0052
25 11 5 0.5439 -0.0124
25 11 6 -0.2949 -0.0004
25 11 7 -0.0619 0.0202
25 11 8 0.7481 0.0089
25 13 0 1.7242 -0.0081
25 13 1 -0.5879 0.0050
25 13 2 -0.8517 0.0236
25 13 3 -0.1001 0.0012
25 13 4 -0.5331 -0.0196
26 0 0 1.1584 -0.0459
26 0 2 -1.9838 0.1089
26 0 4 3.6854 -0.0290
26 0 6 -4.8552 0.0000
26 0 8 2.7722 0.0026
26 0 10 -0.6357 0.0418
26 0 12 0.5297 0.0154
26 2 0 1.1812 0.0093
26 2 1 -1.7897 0.0356
26 2 2 -1.4346 -0.0104
26 2 3 1.2163 0.0183
26 2 4 3.7517 0.0149
26 2 5 -0.5321 0.0375
26 2 6 -3.4428 0.0120
26 2 7 0.0771 -0.0200
26 2 8 1.8183 0.0439
26 2 9 -1.7898 -0.0123
26 2 10 -0.3874 0.0015
26 2 11 1.1913 0.0052
26 2 12 -0.8059 -0.0071
26 4 0 0.3691 -0.0280
26 4 1 -2.2590 -0.0001
26 4 2 -0.5708 -0.0075
26 4 3 0.5594 0.0310
26 4 4 3.1614 0.0127
26 4 5 0.9871 -0.0063
26 4 6 -1.8622 0.0373
26 4 7 0.7821 0.0088
26 4 8 0.6461 0.0007
26 4 9 -0.3145 0.0138
26 4 10 0.3768 0.0102
26 4 11 1.0100 0.0030
26 4 12 -0.5157 -0.0130
26 6 0 1.5491 -0.0255
26 6 1 -0.7937 0.0118
26 6 2 -2.0789 -0.0015
26 6 3 -0.7966 -0.0102
26 6 4 1.6756 0.0006
26 6 5 1.7265 0.0123
26 6 6 -2.4034 -0.0065
26 6 7 0.4485 0.0003
26 6 8 0.9604 0.0096
26 6 9 -1.2464 0.0104
26 6 10 1.3118 0.0127
26 6 11 0.2767 -0.0042
26 8 0 2.7677 0.0086
26 8 1 -0.0244 0.0051
26 8 2 -1.6334 -0.0121
26 8 3 0.3827 0.0074
26 8 4 0.8827 -0.0003
26 8 5 0.5999 -0.0059
26 8 6 -0.8748 -0.0190
26 8 7 0.2431 0.0098
26 8 8 0.6639 -0.0003
26 8 9 -0.9679 0.0025
26 8 10 1.0200 0.0146
26 10 0 0.2434 -0.0014
26 10 1 0.3896 0.0054
26 10 2 -0.6301 -0.0002
26 10 3 -0.1502 -0.0027
26 10 4 -0.0716 -0.0113
26 10 5 1.3135 0.0153
26 10 6 -0.4946 0.0028
26 10 7 -0.2297 -0.0148
26 10 8 -0.0056 0.0095
26 12 0 1.2956 0.0056
26 12 1 -1.0128 0.0178
26 12 2 -1.1565 -0.0061
26 12 3 -0.3852 -0.0260
26 12 4 0.3136 0.0077
26 12 5 1.3058 0.0135
26 12 6 -0.8250 -0.0101
26 14 0 1.3421 0.0213
27 1 0 -0.8580 -0.0295
27 1 1 0.1553 -0.0032
27 1 2 -0.2890 -0.0175
27 1 3 -0.9986 0.0492
27 1 4 2.5219 -0.0247
27 1 5 0.6970 -0.0270
27 1 6 -2.2518 0.0350
27 1 7 -0.8080 -0.0182
27 1 8 0.7286 0.0309
27 1 9 0.3516 0.0294
27 1 10 0.9208 0.0218
27 1 11 0.5816 0.0090
27 3 0 1.4300 -0.0648
27 3 1 0.3651 0.0400
27 3 2 -1.9801 0.0377
27 3 3 -1.2676 -0.0082
27 3 4 3.4276 0.0032
27 3 5 1.5869 0.0161
27 3 6 -3.4118 0.0030
27 3 7 -0.5412 -0.0016
27 3 8 0.1926 0.0003
27 3 9 -0.7369 0.0367
27 3 10 -0.4606 0.0056
27 3 11 0.4967 -0.0124
27 5 0 2.7194 0.0043
27 5 1 -0.8881 0.0094
27 5 2 -2.9008 0.0019
27 5 3 0.5694 0.0223
27 5 4 3.2629 0.0023
27 5 5 1.6198 0.0225
27 5 6 -1.4708 -0.0063
27 5 7 0.4466 0.0233
27 5 8 0.6735 0.0128
27 5 9 -1.1423 -0.0021
27 5 10 0.7271 0.0110
27 7 0 1.2156 -0.0134
27 7 1 -1.0498 -0.0019
27 7 2 -2.0578 -0.0013
27 7 3 -1.0473 0.0105
27 7 4 1.5531 -0.0195
27 7 5 1.2312 0.0209
27 7 6 -0.7695 0.0061
27 7 7 -0.0001 0.0037
27 7 8 0.3801 0.0022
27 7 9 0.9151 0.0184
27 9 0 1.9729 -0.0057
27 9 1 1.0223 0.0187
27 9 2 -1.2807 -0.0152
27 9 3 -1.5344 -0.0137
27 9 4 0.9646 0.0108
27 9 5 1.5522 0.0068
27 9 6 -2.2226 -0.0317
27 9 7 0.7163 -0.0071
27 9 8 0.1909 0.0281
27 11 0 2.7138 0.0022
27 11 1 -0.3258 0.0003
27 11 2 -0.5066 0.0017
27 11 3 0.1756 0.0033
27 11 4 0.1546 0.0080
27 11 5 0.8074 -0.0179
27 11 6 -1.3722 -0.0112
27 13 0 0.7338 -0.0109
27 13 1 -0.7794 -0.0004
28 0 0 2.0190 -0.1220
28 0 2 -2.6187 0.0075
28 0 4 4.4889 -0.0118
28 0 6 -3.3513 0.0301
28 0 8 0.9762 -0.0081
28 0 10 -0.5507 -0.0181
28 2 0 0.8397 -0.0182
28 2 1 -1.9077 0.0173
28 2 2 -2.3552 -0.0049
28 2 3 0.7861 -0.0337
28 2 4 2.9248 -0.0025
28 2 5 0.3000 0.0232
28 2 6 -2.3021 -0.0274
28 2 7 0.9652 0.0352
28 2 8 0.4504 0.0014
28 2 9 -0.7166 0.0143
28 2 10 0.6953 0.0204
28 4 0 0.2299 0.0083
28 4 1 -0.5998 -0.0088
28 4 2 -2.0294 -0.0094
28 4 3 -0.8591 0.0243
28 4 4 1.9491 -0.0337
28 4 5 0.4646 0.0261
28 4 6 -1.5024 -0.0004
28 4 7 -0.6182 0.0009
28 4 8 0.1520 0.0004
28 4 9 -0.9490 0.0074
28 4 10 0.0681 0.0297
28 6 0 1.7771 -0.0025
28 6 1 0.7808 0.0206
28 6 2 -1.5625 -0.0113
28 6 3 -0.9326 0.0129
28 6 4 3.3078 0.0106
28 6 5 0.4733 0.0170
28 6 6 -1.7959 -0.0121
28 6 7 1.4856 0.0007
28 6 8 -0.3410 0.0024
28 6 9 -0.4197 0.0173
28 8 0 1.5644 -0.0005
28 8 1 -0.9220 -0.0050
28 8 2 -1.4201 -0.0101
28 8 3 0.1165 0.0115
28 8 4 1.1106 0.0170
28 8 5 0.6710 -0.0066
28 8 6 -1.3750 -0.0075
28 8 7 1.9770 0.0139
28 8 8 -0.8654 0.0057
28 10 0 1.2942 0.0012
28 10 1 -0.5399 -0.0020
28 10 2 -0.5837 0.0046
28 10 3 -0.3575 -0.0178
28 10 4 -0.1648 -0.0055
28 10 5 0.9383 0.0046
28 10 6 -0.3924 -0.0103
28 12 0 0.8892 0.0032
28 12 1 0.4884 0.0198
28 12 2 -0.3912 -0.0003
29 1 0 -0.5189 -0.0108
29 1 1 1.2678 -0.0378
29 1 2 -1.3460 0.0082
29 1 3 -0.8330 0.0124
29 1 4 2.0196 -0.0360
29 1 5 1.0798 0.0313
29 1 6 -1.7002 -0.0391
29 1 7 -0.6301 -0.0027
29 1 8 -0.4009 -0.0285
29 1 9 -0.5332 -0.0092
29 3 0 1.6175 -0.0311
29 3 1 0.6357 0.0084
29 3 2 -3.4182 -0.0201
29 3 3 -1.1894 0.0138
29 3 4 3.9364 -0.0286
29 3 5 0.7083 0.0209
29 3 6 -1.2176 0.0004
29 3 7 0.3572 -0.0196
29 3 8 0.6121 0.0060
29 3 9 -0.6773 0.0174
29 5 0 2.1984 -0.0141
29 5 1 -1.4308 0.0021
29 5 2 -2.8452 -0.0068
29 5 3 -1.2091 -0.0071
29 5 4 1.6731 -0.0028
29 5 5 -0.1773 -0.0052
29 5 6 -1.2083 -0.0030
29 5 7 1.3235 0.0159
29 5 8 -1.4178 -0.0077
29 7 0 1.7774 0.0028
29 7 1 0.6120 0.0001
29 7 2 -0.7188 0.0190
29 7 3 -0.7462 -0.0145
29 7 4 0.4335 -0.0040
29 7 5 1.2954 0.0106
29 7 6 -1.2629 -0.0026
29 7 7 -0.2165 -0.0082
29 9 0 1.1395 0.0074
29 9 1 1.1248 0.0071
29 9 2 -0.9607 -0.0043
29 9 3 -0.6486 -0.0131
29 9 4 1.9122 0.0263
29 9 5 0.4602 0.0134
29 9 6 -1.0453 -0.0256
29 11 0 0.6594 -0.0034
29 11 1 -0.2838 0.0054
29 11 2 -0.9068 -0.0119
29 11 3 -0.5255 -0.0015
30 0 0 2.2655 -0.0127
30 0 2 -4.0891 -0.0034
30 0 4 3.1926 -0.0580
30 0 6 -1.4949 -0.0407
30 0 8 0.3020 0.0047
30 2 0 1.2172 -0.0278
30 2 1 -1.2096 0.0389
30 2 2 -2.0869 -0.0180
30 2 3 -0.2443 -0.0049
30 2 4 2.1055 -0.0145
30 2 5 -0.6133 -0.0236
30 2 6 -0.8253 -0.0031
30 2 7 0.0663 -0.0225
30 2 8 -0.8983 -0.0286
30 4 0 0.6229 -0.0001
30 4 1 0.6029 -0.0037
30 4 2 -1.5557 0.0100
30 4 3 -1.2189 -0.0321
30 4 4 1.8934 0.0070
30 4 5 1.6127 0.0056
30 4 6 -1.1032 -0.0130
30 4 7 0.5748 0.0042
30 4 8 -0.3290 -0.0317
30 6 0 1.5653 0.0195
30 6 1 0.2694 -0.0245
30 6 2 -3.8694 -0.0094
30 6 3 -0.8452 -0.0118
30 6 4 2.0573 0.0117
30 6 5 -0.4394 0.0039
30 6 6 -1.3001 -0.0070
30 6 7 0.8002 -0.0054
30 8 0 2.0866 0.0177
30 8 1 -0.1536 -0.0102
30 8 2 -1.5076 -0.0120
30 8 3 -0.1983 0.0015
30 8 4 1.4329 0.0155
30 8 5 -1.9851 -0.0149
30 10 0 0.7021 0.0009
30 10 1 -0.0922 0.0090
30 10 2 0.6040 -0.0004
30 10 3 -0.3639 0.0001
30 12 0 0.3826 -0.0129
31 1 0 0.0549 -0.0107
31 1 1 0.8876 0.0183
31 1 2 -1.5195 -0.0087
31 1 3 -1.3767 -0.0336
31 1 4 1.8814 0.0138
31 1 5 0.8630 -0.0180
31 1 6 -0.2190 0.0067
31 1 7 0.2475 -0.0034
31 3 0 2.8320 0.0157
31 3 1 0.7348 -0.0297
31 3 2 -4.1026 0.0223
31 3 3 -0.9979 -0.0309
31 3 4 1.6570 -0.0104
31 3 5 0.0766 0.0023
31 3 6 -1.3724 -0.0223
31 3 7 0.5825 -0.0101
31 5 0 1.9375 0.0133
31 5 1 0.4348 -0.0057
31 5 2 -1.9264 0.0098
31 5 3 0.3348 -0.0096
31 5 4 1.2126 -0.0065
31 5 5 -1.0996 -0.0080
31 5 6 0.8071 0.0028
31 7 0 -0.1640 -0.0065
31 7 1 0.0603 0.0011
31 7 2 -0.5496 0.0022
31 7 3 -1.7163 -0.0160
31 7 4 1.3220 0.0137
31 7 5 0.0224 -0.0011
31 9 0 1.1555 -0.0008
31 9 1 0.0510 0.0109
31 9 2 -1.3554 -0.0094
31 9 3 -1.3110 -0.0213
31 11 0 1.8787 0.0073
32 0 0 3.2853 -0.0021
32 0 2 -2.7507 0.0311
32 0 4 1.6164 0.0466
32 0 6 -0.3081 -0.0092
32 2 0 0.9895 0.0169
32 2 1 -0.0622 -0.0159
32 2 2 -2.0035 0.0309
32 2 3 0.3957 -0.0064
32 2 4 0.9750 -0.0119
32 2 5 0.4817 0.0158
32 2 6 0.6540 0.0058
32 4 0 0.7534 0.0145
32 4 1 1.1724 0.0151
32 4 2 -2.5033 -0.0176
32 4 3 -2.2510 -0.0195
32 4 4 1.3478 0.0137
32 4 5 -0.1448 -0.0238
32 6 0 3.3125 0.0142
32 6 1 0.7967 -0.0019
32 6 2 -2.2116 -0.0014
32 6 3 -0.7423 -0.0174
32 6 4 2.1511 0.0125
32 8 0 1.5782 0.0181
32 8 1 -0.8131 -0.0042
32 8 2 -1.2741 -0.0146
32 8 3 1.4272 0.0029
32 10 0 -0.0840 0.0076
32 10 1 -0.8136 -0.0073
33 1 0 0.7339 0.0443
33 1 1 1.3803 0.0160
33 1 2 -1.8057 0.0042
33 1 3 -0.8651 0.0117
33 1 4 0.5619 0.0008
33 1 5 -0.0077 0.0074
33 3 0 3.0031 -0.0007
33 3 1 1.0410 0.0193
33 3 2 -1.8875 0.0112
33 3 3 -0.4483 -0.0116
33 3 4 1.8519 0.0241
33 5 0 1.4090 -0.0016
33 5 1 -0.7867 -0.0015
33 5 2 -1.5547 0.0111
33 5 3 0.1726 -0.0252
33 5 4 0.0068 0.0090
33 7 0 0.9362 0.0089
33 7 1 0.9373 -0.0013
33 7 2 -1.1293 -0.0117
33 9 0 0.9344 -0.0025
34 0 0 1.7835 0.0194
34 0 2 -1.4269 -0.0255
34 0 4 0.4981 0.0200
34 2 0 1.7442 -0.0150
34 2 1 -0.0925 0.0118
34 2 2 -1.2210 0.0238
34 2 3 -0.9014 -0.0199
34 4 0 2.5841 0.0300
34 4 1 1.9965 0.0048
34 4 2 -1.3954 0.0029
34 4 3 -0.2589 0.0135
34 6 0 1.7453 0.0004
34 6 1 0.6049 0.0114
34 6 2 -2.2957 -0.0120
34 8 0 1.1871 0.0178
35 1 0 1.5027 0.0074
35 1 1 0.6359 -0.0028
35 1 2 -0.6135 0.0212
35 3 0 1.5913 0.0119
35 3 1 0.5836 0.0123
35 3 2 -1.7698 -0.0055
35 5 0 1.9714 0.0006
35 5 1 0.5835 0.0361
36 0 0 1.1660 0.0263
36 2 0 1.5940 -0.0024
36 2 1 1.1790 0.0158
36 4 0 1.6669 -0.0153
0 0 0 0.0 0.0
;
_shelx_fab_checksum              38298
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_szt20230105
_database_code_depnum_ccdc_archive 'CCDC 2248472'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H62, 1.998(C7 H8)'
_chemical_formula_sum            'C105.99 H77.99'
_chemical_formula_weight         1351.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6773(3)
_cell_length_b                   17.7433(4)
_cell_length_c                   18.0024(4)
_cell_angle_alpha                72.5110(10)
_cell_angle_beta                 77.9020(10)
_cell_angle_gamma                82.932(2)
_cell_volume                     3768.61(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.14
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.8731.
The \l/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80370
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9672
_reflns_number_total             13163
_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.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         13163
_refine_ls_number_restraints     1850
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+5.9008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C5, C5A}
{C89, C89A}
2. Restrained distances
 C93-C94 = C94-C95 = C95-C96 = C96-C97 = C97-C98 = C98-C93
 1.395 with sigma of 0.01
 C93B-C94B = C94B-C95B = C95B-C96B = C96B-C97B = C97B-C98B = C98B-C93B
 1.395 with sigma of 0.01
 C93-C95 \\sim C94-C96 \\sim C95-C97 \\sim C96-C98 \\sim C97-C93
 with sigma of 0.01
3. Restrained planarity
 C93B, C94B, C95B, C96B, C97B, C98B, C99B
 with sigma of 0.001
 C00B, C01B, C02B, C03B, C04B, C05B, C06B
 with sigma of 0.001
4. Rigid bond restraints
 C1, C2, C3, C5, C6, C7, C8, C9, C1A, C2A, C3A, C5A, C6A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C56, C57, C58, C59, C60, C56A, C57A, C58A, C59A, C60A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C85, C86, C87, C88, C89, C90, C91, C92, C85A, C86A, C87A, C88A, C89A, C90A,
 C91A, C92A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C93, C94, C95, C96, C97, C98, C99, C93A, C94A, C95A, C96A, C97A, C98A, C99A,
 C93B, C94B, C95B, C96B, C97B, C98B, C99B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C100, C101, C102, C103, C104, C105, C106, C00A, C01A, C02A, C03A, C04A, C05A,
 C06A, C00B, C01B, C02B, C03B, C04B, C05B, C06B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C1A
\\sim C2A \\sim C3A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C56A \\sim C57A \\sim C58A
\\sim C59A \\sim C60A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.003 within 2A
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C85A \\sim C86A \\sim C87A \\sim C88A \\sim C89A \\sim C90A \\sim C91A \\sim
C92A: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.003
within 2A
C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C93A
\\sim C94A \\sim C95A \\sim C96A \\sim C97A \\sim C98A \\sim C99A \\sim C93B
\\sim C94B \\sim C95B \\sim C96B \\sim C97B \\sim C98B \\sim C99B: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim
C00A \\sim C01A \\sim C02A \\sim C03A \\sim C04A \\sim C05A \\sim C06A \\sim
C00B \\sim C01B \\sim C02B \\sim C03B \\sim C04B \\sim C05B \\sim C06B: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
Uanis(C5) = Uanis(C5A)
Uanis(C89) = Uanis(C89A)
6. Same fragment restrains
{C1A, C2A, C3A, C5A, C6A, C7A, C8A, C9A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1, C2, C3, C5, C6, C7, C8, C9}
{C56A, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C56, C57, C58, C59, C60}
{C85A, C86A, C87A, C88A, C89A, C90A, C91A, C92A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C85, C86, C87, C88, C89, C90, C91, C92}
{C93A, C94A, C95A, C96A, C97A, C98A, C99A} sigma for 1-2: 0.02, 1-3: 0.04
{C93B, C94B, C95B, C96B, C97B, C98B, C99B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C93, C94, C95, C96, C97, C98, C99}
{C00A, C01A, C02A, C03A, C04A, C05A, C06A} sigma for 1-2: 0.02, 1-3: 0.04
{C00B, C01B, C02B, C03B, C04B, C05B, C06B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C100, C101, C102, C103, C104, C105, C106}
7. Others
 1*[Sof(C93)+Sof(C94)+Sof(H63)+Sof(C95)+Sof(H64)+Sof(C96)+Sof(H65)+Sof(C97)+
 Sof(H66)+Sof(C98)+Sof(H67)+Sof(C99)+Sof(H68)+Sof(H69)+Sof(H70)]+1*[Sof(C93A)+
 Sof(C94A)+Sof(H71)+Sof(C95A)+Sof(H72)+Sof(C96A)+Sof(H73)+Sof(C97A)+Sof(H74)+
 Sof(C98A)+Sof(H75)+Sof(C99A)+Sof(H76)+Sof(H77)+Sof(H78)]+1*[Sof(C93B)+
 Sof(C94B)+Sof(H94B)+Sof(C95B)+Sof(H95B)+Sof(C96B)+Sof(H96B)+Sof(C97B)+
 Sof(H97B)+Sof(C98B)+Sof(H98B)+Sof(C99B)+Sof(H99A)+Sof(H99B)+Sof(H99C)]=1 with
 esd of 0.001
 1*[Sof(C100)+Sof(C101)+Sof(H79)+Sof(C102)+Sof(H80)+Sof(C103)+Sof(H81)+
 Sof(C104)+Sof(H82)+Sof(C105)+Sof(H83)+Sof(C106)+Sof(H84)+Sof(H85)+Sof(H86)]+1*
 [Sof(C00A)+Sof(C01A)+Sof(H87)+Sof(C02A)+Sof(H88)+Sof(C03A)+Sof(H89)+Sof(C04A)+
 Sof(H90)+Sof(C05A)+Sof(H91)+Sof(C06A)+Sof(H92)+Sof(H93)+Sof(H94)]+1*[Sof(C00B)+
 Sof(C01B)+Sof(H95)+Sof(C02B)+Sof(H96)+Sof(C03B)+Sof(H97)+Sof(C04B)+Sof(H98)+
 Sof(C05B)+Sof(H99)+Sof(C06B)+Sof(H100)+Sof(H101)+Sof(H102)]=1 with esd of 0.001
 Sof(C1A)=Sof(C2A)=Sof(HK)=Sof(C3A)=Sof(C5A)=Sof(C6A)=Sof(HL)=Sof(C7A)=Sof(HM)=
 Sof(HN)=Sof(HO)=Sof(C8A)=Sof(HP)=Sof(HQ)=Sof(HR)=Sof(C9A)=Sof(HS)=Sof(HT)=
 Sof(HU)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H)=Sof(C3)=Sof(C5)=Sof(C6)=Sof(HA)=Sof(C7)=Sof(HB)=
 Sof(HC)=Sof(HD)=Sof(C8)=Sof(HE)=Sof(HF)=Sof(HG)=Sof(C9)=Sof(HH)=Sof(HI)=
 Sof(HJ)=FVAR(1)
 Sof(C85A)=Sof(C86A)=Sof(H52)=Sof(C87A)=Sof(C88A)=Sof(H53)=Sof(C89A)=Sof(C90A)=
 Sof(H54)=Sof(H55)=Sof(H56)=Sof(C91A)=Sof(H57)=Sof(H58)=Sof(H59)=Sof(C92A)=
 Sof(H60)=Sof(H61)=Sof(H62)=1-FVAR(2)
 Sof(C85)=Sof(C86)=Sof(H41)=Sof(C87)=Sof(C88)=Sof(H42)=Sof(C89)=Sof(C90)=
 Sof(H43)=Sof(H44)=Sof(H45)=Sof(C91)=Sof(H46)=Sof(H47)=Sof(H48)=Sof(C92)=
 Sof(H49)=Sof(H50)=Sof(H51)=FVAR(2)
 Sof(C56A)=Sof(H24)=Sof(C57A)=Sof(H25)=Sof(C58A)=Sof(H26)=Sof(C59A)=Sof(H27)=
 Sof(C60A)=Sof(H28)=1-FVAR(3)
 Sof(C56)=Sof(H19)=Sof(C57)=Sof(H20)=Sof(C58)=Sof(H21)=Sof(C59)=Sof(H22)=
 Sof(C60)=Sof(H23)=FVAR(3)
 Sof(C93)=Sof(C94)=Sof(H63)=Sof(C95)=Sof(H64)=Sof(C96)=Sof(H65)=Sof(C97)=
 Sof(H66)=Sof(C98)=Sof(H67)=Sof(C99)=Sof(H68)=Sof(H69)=Sof(H70)=FVAR(4)
 Sof(C93A)=Sof(C94A)=Sof(H71)=Sof(C95A)=Sof(H72)=Sof(C96A)=Sof(H73)=Sof(C97A)=
 Sof(H74)=Sof(C98A)=Sof(H75)=Sof(C99A)=Sof(H76)=Sof(H77)=Sof(H78)=FVAR(5)
 Sof(C93B)=Sof(C94B)=Sof(H94B)=Sof(C95B)=Sof(H95B)=Sof(C96B)=Sof(H96B)=
 Sof(C97B)=Sof(H97B)=Sof(C98B)=Sof(H98B)=Sof(C99B)=Sof(H99A)=Sof(H99B)=
 Sof(H99C)=FVAR(6)
 Sof(C100)=Sof(C101)=Sof(H79)=Sof(C102)=Sof(H80)=Sof(C103)=Sof(H81)=Sof(C104)=
 Sof(H82)=Sof(C105)=Sof(H83)=Sof(C106)=Sof(H84)=Sof(H85)=Sof(H86)=FVAR(7)
 Sof(C00A)=Sof(C01A)=Sof(H87)=Sof(C02A)=Sof(H88)=Sof(C03A)=Sof(H89)=Sof(C04A)=
 Sof(H90)=Sof(C05A)=Sof(H91)=Sof(C06A)=Sof(H92)=Sof(H93)=Sof(H94)=FVAR(8)
 Sof(C00B)=Sof(C01B)=Sof(H95)=Sof(C02B)=Sof(H96)=Sof(C03B)=Sof(H97)=Sof(C04B)=
 Sof(H98)=Sof(C05B)=Sof(H99)=Sof(C06B)=Sof(H100)=Sof(H101)=Sof(H102)=FVAR(9)
8.a Me refined with riding coordinates:
 C06B(H100,H101,H102)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H), C6(HA), C2A(HK), C6A(HL), C12(HV), C13(HW), C14(HX), C15(HY), C20(HZ),
 C21(H1), C22(H2), C26(H3), C27(H4), C28(H5), C29(H6), C30(H7), C35(H8),
 C36(H9), C37(H10), C38(H11), C39(H12), C41(H13), C42(H14), C43(H15), C48(H16),
 C49(H17), C50(H18), C56(H19), C57(H20), C58(H21), C59(H22), C60(H23),
 C56A(H24), C57A(H25), C58A(H26), C59A(H27), C60A(H28), C65(H29), C66(H30),
 C67(H31), C68(H32), C69(H33), C71(H34), C72(H35), C73(H36), C77(H37), C78(H38),
  C79(H39), C80(H40), C86(H41), C88(H42), C86A(H52), C88A(H53), C94(H63),
 C95(H64), C96(H65), C97(H66), C98(H67), C94A(H71), C95A(H72), C96A(H73),
 C97A(H74), C98A(H75), C94B(H94B), C95B(H95B), C96B(H96B), C97B(H97B),
 C98B(H98B), C101(H79), C102(H80), C103(H81), C104(H82), C105(H83), C01A(H87),
 C02A(H88), C03A(H89), C04A(H90), C05A(H91), C01B(H95), C02B(H96), C03B(H97),
 C04B(H98), C05B(H99)
8.c Fitted hexagon refined as free rotating group:
 C55(C56,C57,C58,C59,C60)
8.d Idealised Me refined as rotating group:
 C7(HB,HC,HD), C8(HE,HF,HG), C9(HH,HI,HJ), C7A(HM,HN,HO), C8A(HP,HQ,HR),
 C9A(HS,HT,HU), C90(H43,H44,H45), C91(H46,H47,H48), C92(H49,H50,H51), C90A(H54,
 H55,H56), C91A(H57,H58,H59), C92A(H60,H61,H62), C99(H68,H69,H70), C99A(H76,H77,
 H78), C99B(H99A,H99B,H99C), C106(H84,H85,H86), C06A(H92,H93,H94)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C4 C -0.1940(2) -0.02088(18) 0.84808(17) 0.0321(7) Uani 1 1 d . . . . .
C1 C -0.3654(6) -0.1060(5) 0.9518(5) 0.0485(8) Uani 0.505(7) 1 d D U P A 1
C2 C -0.2629(6) -0.1411(5) 0.9375(5) 0.0479(8) Uani 0.505(7) 1 d D U P A 1
H H -0.2497 -0.1950 0.9657 0.057 Uiso 0.505(7) 1 calc R U P A 1
C3 C -0.1771(9) -0.1010(8) 0.8832(13) 0.0459(9) Uani 0.505(7) 1 d D U P A 1
C5 C -0.3000(3) 0.0115(2) 0.8608(2) 0.0436(6) Uani 0.505(7) 1 d D U P A 1
C6 C -0.3842(7) -0.0271(5) 0.9132(5) 0.0457(8) Uani 0.505(7) 1 d D U P A 1
HA H -0.4533 -0.0006 0.9227 0.055 Uiso 0.505(7) 1 calc R U P A 1
C7 C -0.4533(6) -0.1528(5) 1.0126(5) 0.0560(12) Uani 0.505(7) 1 d D U P A 1
HB H -0.4920 -0.1207 1.0468 0.084 Uiso 0.505(7) 1 calc R U P A 1
HC H -0.4206 -0.2012 1.0449 0.084 Uiso 0.505(7) 1 calc R U P A 1
HD H -0.5041 -0.1669 0.9854 0.084 Uiso 0.505(7) 1 calc R U P A 1
C8 C -0.0681(8) -0.1418(8) 0.8692(8) 0.0458(12) Uani 0.505(7) 1 d D U P A 1
HE H -0.0714 -0.1982 0.8978 0.069 Uiso 0.505(7) 1 calc R U P A 1
HF H -0.0166 -0.1185 0.8882 0.069 Uiso 0.505(7) 1 calc R U P A 1
HG H -0.0445 -0.1357 0.8124 0.069 Uiso 0.505(7) 1 calc R U P A 1
C9 C -0.3190(11) 0.1019(6) 0.8235(11) 0.0443(12) Uani 0.505(7) 1 d D U P A 1
HH H -0.3953 0.1181 0.8387 0.066 Uiso 0.505(7) 1 calc R U P A 1
HI H -0.2999 0.1143 0.7657 0.066 Uiso 0.505(7) 1 calc R U P A 1
HJ H -0.2739 0.1304 0.8426 0.066 Uiso 0.505(7) 1 calc R U P A 1
C1A C -0.3546(6) -0.1269(5) 0.9289(5) 0.0490(8) Uani 0.495(7) 1 d D U P A 2
C2A C -0.2478(7) -0.1546(5) 0.9173(5) 0.0481(8) Uani 0.495(7) 1 d D U P A 2
HK H -0.2294 -0.2097 0.9361 0.058 Uiso 0.495(7) 1 calc R U P A 2
C3A C -0.1652(9) -0.1023(9) 0.8779(13) 0.0458(9) Uani 0.495(7) 1 d D U P A 2
C5A C -0.3000(3) 0.0115(2) 0.8608(2) 0.0436(6) Uani 0.495(7) 1 d D U P A 2
C6A C -0.3782(7) -0.0466(4) 0.9010(5) 0.0460(8) Uani 0.495(7) 1 d D U P A 2
HL H -0.4521 -0.0281 0.9088 0.055 Uiso 0.495(7) 1 calc R U P A 2
C7A C -0.4435(6) -0.1835(5) 0.9757(5) 0.0560(12) Uani 0.495(7) 1 d D U P A 2
HM H -0.5101 -0.1528 0.9905 0.084 Uiso 0.495(7) 1 calc R U P A 2
HN H -0.4202 -0.2188 1.0236 0.084 Uiso 0.495(7) 1 calc R U P A 2
HO H -0.4570 -0.2151 0.9427 0.084 Uiso 0.495(7) 1 calc R U P A 2
C8A C -0.0482(8) -0.1344(8) 0.8610(9) 0.0459(12) Uani 0.495(7) 1 d D U P A 2
HP H -0.0354 -0.1822 0.9037 0.069 Uiso 0.495(7) 1 calc R U P A 2
HQ H 0.0004 -0.0943 0.8580 0.069 Uiso 0.495(7) 1 calc R U P A 2
HR H -0.0343 -0.1476 0.8106 0.069 Uiso 0.495(7) 1 calc R U P A 2
C9A C -0.3331(11) 0.0950(6) 0.8281(11) 0.0446(12) Uani 0.495(7) 1 d D U P A 2
HS H -0.4117 0.1009 0.8314 0.067 Uiso 0.495(7) 1 calc R U P A 2
HT H -0.2975 0.1134 0.7726 0.067 Uiso 0.495(7) 1 calc R U P A 2
HU H -0.3123 0.1265 0.8585 0.067 Uiso 0.495(7) 1 calc R U P A 2
C10 C -0.1033(2) 0.02887(16) 0.79939(17) 0.0266(6) Uani 1 1 d . . . . .
C11 C -0.0438(2) 0.06499(17) 0.83534(17) 0.0289(6) Uani 1 1 d . . . . .
C12 C -0.0772(3) 0.06550(19) 0.91635(18) 0.0361(7) Uani 1 1 d . . . . .
HV H -0.1372 0.0367 0.9480 0.043 Uiso 1 1 calc R U . . .
C13 C -0.0250(3) 0.1062(2) 0.94854(19) 0.0421(8) Uani 1 1 d . . . . .
HW H -0.0486 0.1057 1.0024 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0646(3) 0.1495(2) 0.90287(19) 0.0401(8) Uani 1 1 d . . . . .
HX H 0.0985 0.1801 0.9252 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1022(2) 0.14745(18) 0.82681(18) 0.0324(7) Uani 1 1 d . . . . .
HY H 0.1635 0.1758 0.7971 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0519(2) 0.10387(16) 0.79091(17) 0.0276(6) Uani 1 1 d . . . . .
C17 C 0.0885(2) 0.10160(15) 0.71133(16) 0.0257(6) Uani 1 1 d . . . . .
C18 C 0.0180(2) 0.07894(15) 0.67238(16) 0.0246(6) Uani 1 1 d . . . . .
C19 C 0.0396(2) 0.09615(15) 0.58712(17) 0.0257(6) Uani 1 1 d . . . . .
C20 C -0.0278(2) 0.06802(16) 0.55179(18) 0.0296(6) Uani 1 1 d . . . . .
HZ H -0.0142 0.0788 0.4958 0.035 Uiso 1 1 calc R U . . .
C21 C -0.1160(2) 0.02398(18) 0.59650(18) 0.0332(7) Uani 1 1 d . . . . .
H1 H -0.1589 0.0036 0.5705 0.040 Uiso 1 1 calc R U . . .
C22 C -0.1411(2) 0.00998(17) 0.67687(18) 0.0306(7) Uani 1 1 d . . . . .
H2 H -0.2018 -0.0192 0.7061 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0766(2) 0.03895(15) 0.71714(17) 0.0264(6) Uani 1 1 d . . . . .
C24 C 0.1280(2) 0.14640(15) 0.54176(17) 0.0261(6) Uani 1 1 d . . . . .
C25 C 0.1451(3) 0.16929(17) 0.45340(17) 0.0314(7) Uani 1 1 d . . . . .
C26 C 0.2435(3) 0.14772(19) 0.41035(19) 0.0390(8) Uani 1 1 d . . . . .
H3 H 0.2993 0.1197 0.4377 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2609(4) 0.1665(2) 0.3284(2) 0.0549(11) Uani 1 1 d . . . . .
H4 H 0.3282 0.1516 0.3001 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1807(4) 0.2066(3) 0.2885(2) 0.0692(14) Uani 1 1 d . . . . .
H5 H 0.1925 0.2192 0.2323 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0829(4) 0.2289(3) 0.3293(2) 0.0642(12) Uani 1 1 d . . . . .
H6 H 0.0278 0.2569 0.3011 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0647(3) 0.2103(2) 0.4118(2) 0.0457(8) Uani 1 1 d . . . . .
H7 H -0.0028 0.2256 0.4397 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1986(2) 0.16514(15) 0.58095(16) 0.0246(6) Uani 1 1 d . . . . .
C32 C 0.1954(2) 0.12482(15) 0.66525(16) 0.0249(6) Uani 1 1 d . . . . .
C33 C 0.2910(2) 0.10385(16) 0.69279(17) 0.0276(6) Uani 1 1 d . . . . .
C34 C 0.2949(2) 0.04405(19) 0.77140(18) 0.0359(7) Uani 1 1 d . . . . .
C35 C 0.2618(3) -0.03153(19) 0.7845(2) 0.0439(8) Uani 1 1 d . . . . .
H8 H 0.2391 -0.0443 0.7429 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2611(3) -0.0884(2) 0.8563(2) 0.0583(11) Uani 1 1 d . . . . .
H9 H 0.2387 -0.1398 0.8638 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2928(3) -0.0702(3) 0.9167(3) 0.0672(13) Uani 1 1 d . . . . .
H10 H 0.2912 -0.1090 0.9665 0.081 Uiso 1 1 calc R U . . .
C38 C 0.3268(3) 0.0033(3) 0.9061(2) 0.0628(12) Uani 1 1 d . . . . .
H11 H 0.3483 0.0153 0.9486 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3299(3) 0.0615(3) 0.8322(2) 0.0494(9) Uani 1 1 d . . . . .
H12 H 0.3556 0.1119 0.8241 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3928(2) 0.13162(16) 0.64139(16) 0.0266(6) Uani 1 1 d . . . . .
C41 C 0.4929(2) 0.10558(17) 0.66225(18) 0.0319(7) Uani 1 1 d . . . . .
H13 H 0.4975 0.0646 0.7099 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5876(2) 0.13864(17) 0.61427(18) 0.0334(7) Uani 1 1 d . . . . .
H14 H 0.6554 0.1192 0.6295 0.040 Uiso 1 1 calc R U . . .
C43 C 0.5840(2) 0.19837(16) 0.54591(18) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.6490 0.2211 0.5154 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4846(2) 0.22709(15) 0.51967(16) 0.0254(6) Uani 1 1 d . . . . .
C45 C 0.4761(2) 0.29063(15) 0.45028(17) 0.0257(6) Uani 1 1 d . . . . .
C46 C 0.3729(2) 0.32823(16) 0.44057(17) 0.0277(6) Uani 1 1 d . . . . .
C47 C 0.3634(2) 0.40562(16) 0.38606(18) 0.0321(7) Uani 1 1 d . . . . .
C48 C 0.2616(3) 0.43895(18) 0.3763(2) 0.0398(8) Uani 1 1 d . . . . .
H16 H 0.2542 0.4891 0.3387 0.048 Uiso 1 1 calc R U . . .
C49 C 0.1680(3) 0.40057(18) 0.4205(2) 0.0393(8) Uani 1 1 d . . . . .
H17 H 0.0988 0.4255 0.4129 0.047 Uiso 1 1 calc R U . . .
C50 C 0.1755(2) 0.32825(16) 0.47400(18) 0.0322(7) Uani 1 1 d . . . . .
H18 H 0.1116 0.3035 0.5039 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2776(2) 0.28962(15) 0.48552(17) 0.0270(6) Uani 1 1 d . . . . .
C52 C 0.2884(2) 0.21584(15) 0.54270(16) 0.0251(6) Uani 1 1 d . . . . .
C53 C 0.3879(2) 0.19201(15) 0.56778(17) 0.0251(6) Uani 1 1 d . . . . .
C54 C 0.4609(2) 0.44751(16) 0.34670(18) 0.0324(7) Uani 1 1 d . . . . .
C55 C 0.4477(3) 0.53023(16) 0.29289(19) 0.0405(8) Uani 1 1 d G . . . .
C56 C 0.4876(5) 0.5386(4) 0.2130(2) 0.0506(11) Uani 0.52(2) 1 d DG U P B 1
H19 H 0.5259 0.4951 0.1966 0.061 Uiso 0.52(2) 1 calc R U P B 1
C57 C 0.4715(7) 0.6105(6) 0.1571(3) 0.0520(10) Uani 0.52(2) 1 d DG U P B 1
H20 H 0.4988 0.6162 0.1025 0.062 Uiso 0.52(2) 1 calc R U P B 1
C58 C 0.4155(7) 0.6741(4) 0.1812(5) 0.0526(10) Uani 0.52(2) 1 d DG U P B 1
H21 H 0.4045 0.7232 0.1430 0.063 Uiso 0.52(2) 1 calc R U P B 1
C59 C 0.3756(7) 0.6657(2) 0.2611(6) 0.0522(10) Uani 0.52(2) 1 d DG U P B 1
H22 H 0.3374 0.7092 0.2775 0.063 Uiso 0.52(2) 1 calc R U P B 1
C60 C 0.3917(5) 0.5938(3) 0.3169(4) 0.0509(10) Uani 0.52(2) 1 d DG U P B 1
H23 H 0.3645 0.5881 0.3715 0.061 Uiso 0.52(2) 1 calc R U P B 1
C56A C 0.4893(9) 0.5513(6) 0.2124(5) 0.0507(10) Uani 0.48(2) 1 d D U P B 2
H24 H 0.5246 0.5116 0.1887 0.061 Uiso 0.48(2) 1 calc R U P B 2
C57A C 0.4810(9) 0.6290(7) 0.1654(6) 0.0520(10) Uani 0.48(2) 1 d D U P B 2
H25 H 0.5090 0.6421 0.1102 0.062 Uiso 0.48(2) 1 calc R U P B 2
C58A C 0.4312(9) 0.6871(5) 0.2003(8) 0.0525(10) Uani 0.48(2) 1 d D U P B 2
H26 H 0.4251 0.7405 0.1688 0.063 Uiso 0.48(2) 1 calc R U P B 2
C59A C 0.3901(9) 0.6679(4) 0.2809(8) 0.0522(10) Uani 0.48(2) 1 d D U P B 2
H27 H 0.3576 0.7082 0.3046 0.063 Uiso 0.48(2) 1 calc R U P B 2
C60A C 0.3963(8) 0.5895(5) 0.3270(6) 0.0507(10) Uani 0.48(2) 1 d D U P B 2
H28 H 0.3656 0.5762 0.3818 0.061 Uiso 0.48(2) 1 calc R U P B 2
C61 C 0.5601(2) 0.40835(15) 0.35219(17) 0.0289(6) Uani 1 1 d . . . . .
C62 C 0.5674(2) 0.32236(15) 0.38781(17) 0.0267(6) Uani 1 1 d . . . . .
C63 C 0.6483(2) 0.27780(16) 0.35349(17) 0.0282(6) Uani 1 1 d . . . . .
C64 C 0.6495(2) 0.18933(16) 0.37602(17) 0.0297(7) Uani 1 1 d . . . . .
C65 C 0.5586(3) 0.15318(16) 0.37479(18) 0.0316(7) Uani 1 1 d . . . . .
H29 H 0.4973 0.1848 0.3576 0.038 Uiso 1 1 calc R U . . .
C66 C 0.5571(3) 0.07125(17) 0.39850(19) 0.0372(8) Uani 1 1 d . . . . .
H30 H 0.4946 0.0470 0.3980 0.045 Uiso 1 1 calc R U . . .
C67 C 0.6460(3) 0.02501(17) 0.42273(19) 0.0394(8) Uani 1 1 d . . . . .
H31 H 0.6441 -0.0310 0.4400 0.047 Uiso 1 1 calc R U . . .
C68 C 0.7379(3) 0.05997(18) 0.42202(19) 0.0389(8) Uani 1 1 d . . . . .
H32 H 0.8000 0.0280 0.4372 0.047 Uiso 1 1 calc R U . . .
C69 C 0.7394(3) 0.14187(17) 0.39905(19) 0.0345(7) Uani 1 1 d . . . . .
H33 H 0.8025 0.1657 0.3991 0.041 Uiso 1 1 calc R U . . .
C70 C 0.7315(2) 0.31716(16) 0.28859(17) 0.0297(6) Uani 1 1 d . . . . .
C71 C 0.8039(3) 0.27806(18) 0.24163(19) 0.0367(7) Uani 1 1 d . . . . .
H34 H 0.7976 0.2233 0.2492 0.044 Uiso 1 1 calc R U . . .
C72 C 0.8865(3) 0.31738(19) 0.1830(2) 0.0445(8) Uani 1 1 d . . . . .
H35 H 0.9323 0.2894 0.1499 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9025(3) 0.39440(18) 0.17265(19) 0.0390(8) Uani 1 1 d . . . . .
H36 H 0.9604 0.4191 0.1337 0.047 Uiso 1 1 calc R U . . .
C74 C 0.8327(2) 0.43836(17) 0.21993(17) 0.0301(6) Uani 1 1 d . . . . .
C75 C 0.8490(2) 0.51700(17) 0.21382(17) 0.0317(7) Uani 1 1 d . . . . .
C76 C 0.7799(3) 0.55646(17) 0.26420(18) 0.0351(7) Uani 1 1 d . . . . .
C77 C 0.8010(3) 0.6327(2) 0.2670(2) 0.0489(9) Uani 1 1 d . . . . .
H37 H 0.8608 0.6590 0.2318 0.059 Uiso 1 1 calc R U . . .
C78 C 0.7375(4) 0.6682(2) 0.3190(2) 0.0607(12) Uani 1 1 d . . . . .
H38 H 0.7531 0.7190 0.3195 0.073 Uiso 1 1 calc R U . . .
C79 C 0.6485(3) 0.6304(2) 0.3722(2) 0.0538(11) Uani 1 1 d . . . . .
H39 H 0.6058 0.6550 0.4096 0.065 Uiso 1 1 calc R U . . .
C80 C 0.6236(3) 0.55861(18) 0.37008(19) 0.0422(8) Uani 1 1 d . . . . .
H40 H 0.5628 0.5340 0.4057 0.051 Uiso 1 1 calc R U . . .
C81 C 0.6865(3) 0.52018(16) 0.31578(18) 0.0326(7) Uani 1 1 d . . . . .
C82 C 0.6634(2) 0.44457(16) 0.31388(17) 0.0291(6) Uani 1 1 d . . . . .
C83 C 0.7419(2) 0.40054(16) 0.27437(17) 0.0284(6) Uani 1 1 d . . . . .
C84 C 0.9422(3) 0.55908(18) 0.15786(18) 0.0356(7) Uani 1 1 d . . . . .
C85 C 1.0370(8) 0.5585(6) 0.1828(5) 0.0616(11) Uani 0.527(7) 1 d D U P C 1
C86 C 1.1185(8) 0.6064(5) 0.1342(5) 0.0628(10) Uani 0.527(7) 1 d D U P C 1
H41 H 1.1811 0.6107 0.1535 0.075 Uiso 0.527(7) 1 calc R U P C 1
C87 C 1.1066(10) 0.6485(10) 0.0557(8) 0.0641(9) Uani 0.527(7) 1 d D U P C 1
C88 C 1.0088(8) 0.6523(8) 0.0337(7) 0.0637(9) Uani 0.527(7) 1 d D U P C 1
H42 H 0.9979 0.6827 -0.0177 0.076 Uiso 0.527(7) 1 calc R U P C 1
C89 C 0.9280(3) 0.6123(3) 0.0861(2) 0.0626(7) Uani 0.527(7) 1 d D U P C 1
C90 C 1.0529(7) 0.5075(6) 0.2650(5) 0.0616(14) Uani 0.527(7) 1 d D U P C 1
H43 H 1.1286 0.5069 0.2699 0.092 Uiso 0.527(7) 1 calc R U P C 1
H44 H 1.0341 0.4534 0.2729 0.092 Uiso 0.527(7) 1 calc R U P C 1
H45 H 1.0062 0.5296 0.3052 0.092 Uiso 0.527(7) 1 calc R U P C 1
C91 C 1.1973(8) 0.6962(6) -0.0038(6) 0.0672(14) Uani 0.527(7) 1 d D U P C 1
H46 H 1.2243 0.6714 -0.0466 0.101 Uiso 0.527(7) 1 calc R U P C 1
H47 H 1.2565 0.6970 0.0233 0.101 Uiso 0.527(7) 1 calc R U P C 1
H48 H 1.1691 0.7505 -0.0259 0.101 Uiso 0.527(7) 1 calc R U P C 1
C92 C 0.8231(7) 0.6067(6) 0.0547(5) 0.0662(13) Uani 0.527(7) 1 d D U P C 1
H49 H 0.8236 0.6451 0.0026 0.099 Uiso 0.527(7) 1 calc R U P C 1
H50 H 0.7591 0.6183 0.0918 0.099 Uiso 0.527(7) 1 calc R U P C 1
H51 H 0.8213 0.5532 0.0504 0.099 Uiso 0.527(7) 1 calc R U P C 1
C85A C 1.0512(9) 0.5393(6) 0.1735(6) 0.0624(11) Uani 0.473(7) 1 d D U P C 2
C86A C 1.1356(9) 0.5816(6) 0.1243(6) 0.0637(10) Uani 0.473(7) 1 d D U P C 2
H52 H 1.2077 0.5639 0.1313 0.076 Uiso 0.473(7) 1 calc R U P C 2
C87A C 1.1170(11) 0.6490(12) 0.0652(9) 0.0642(9) Uani 0.473(7) 1 d D U P C 2
C88A C 1.0176(9) 0.6607(8) 0.0445(7) 0.0635(9) Uani 0.473(7) 1 d D U P C 2
H53 H 1.0065 0.7037 -0.0003 0.076 Uiso 0.473(7) 1 calc R U P C 2
C89A C 0.9280(3) 0.6123(3) 0.0861(2) 0.0626(7) Uani 0.473(7) 1 d D U P C 2
C90A C 1.0756(8) 0.4669(6) 0.2415(6) 0.0635(14) Uani 0.473(7) 1 d D U P C 2
H54 H 1.1474 0.4698 0.2523 0.095 Uiso 0.473(7) 1 calc R U P C 2
H55 H 1.0738 0.4184 0.2265 0.095 Uiso 0.473(7) 1 calc R U P C 2
H56 H 1.0211 0.4663 0.2891 0.095 Uiso 0.473(7) 1 calc R U P C 2
C91A C 1.2091(9) 0.7069(7) 0.0245(7) 0.0683(14) Uani 0.473(7) 1 d D U P C 2
H57 H 1.1826 0.7523 -0.0152 0.103 Uiso 0.473(7) 1 calc R U P C 2
H58 H 1.2709 0.6792 -0.0012 0.103 Uiso 0.473(7) 1 calc R U P C 2
H59 H 1.2316 0.7256 0.0645 0.103 Uiso 0.473(7) 1 calc R U P C 2
C92A C 0.8155(7) 0.6436(6) 0.0722(6) 0.0632(13) Uani 0.473(7) 1 d D U P C 2
H60 H 0.8185 0.6741 0.0166 0.095 Uiso 0.473(7) 1 calc R U P C 2
H61 H 0.7852 0.6778 0.1063 0.095 Uiso 0.473(7) 1 calc R U P C 2
H62 H 0.7697 0.5991 0.0847 0.095 Uiso 0.473(7) 1 calc R U P C 2
C93 C 0.1109(6) 0.6808(4) 0.3911(4) 0.0598(8) Uani 0.526(4) 1 d D U P D 1
C94 C 0.0940(13) 0.6025(5) 0.4249(6) 0.0597(8) Uani 0.526(4) 1 d D U P D 1
H63 H 0.0645 0.5742 0.3977 0.072 Uiso 0.526(4) 1 calc R U P D 1
C95 C 0.1199(6) 0.5637(4) 0.4993(4) 0.0603(9) Uani 0.526(4) 1 d D U P D 1
H64 H 0.1116 0.5085 0.5209 0.072 Uiso 0.526(4) 1 calc R U P D 1
C96 C 0.1564(6) 0.6033(4) 0.5411(4) 0.0605(9) Uani 0.526(4) 1 d D U P D 1
H65 H 0.1746 0.5762 0.5914 0.073 Uiso 0.526(4) 1 calc R U P D 1
C97 C 0.1673(6) 0.6866(4) 0.5089(4) 0.0603(9) Uani 0.526(4) 1 d D U P D 1
H66 H 0.1867 0.7165 0.5391 0.072 Uiso 0.526(4) 1 calc R U P D 1
C98 C 0.1491(8) 0.7223(4) 0.4337(4) 0.0601(9) Uani 0.526(4) 1 d D U P D 1
H67 H 0.1628 0.7765 0.4099 0.072 Uiso 0.526(4) 1 calc R U P D 1
C99 C 0.0881(7) 0.7189(5) 0.3113(5) 0.0624(11) Uani 0.526(4) 1 d D U P D 1
H68 H 0.1212 0.7700 0.2898 0.094 Uiso 0.526(4) 1 calc R U P D 1
H69 H 0.0098 0.7275 0.3138 0.094 Uiso 0.526(4) 1 calc R U P D 1
H70 H 0.1181 0.6848 0.2771 0.094 Uiso 0.526(4) 1 calc R U P D 1
C93A C 0.1423(10) 0.6520(7) 0.4592(7) 0.0603(8) Uani 0.310(4) 1 d D U P E 2
C94A C 0.102(2) 0.5986(9) 0.4370(11) 0.0600(8) Uani 0.310(4) 1 d D U P E 2
H71 H 0.1040 0.5449 0.4683 0.072 Uiso 0.310(4) 1 calc R U P E 2
C95A C 0.0542(10) 0.6188(7) 0.3678(8) 0.0605(9) Uani 0.310(4) 1 d D U P E 2
H72 H 0.0163 0.5805 0.3586 0.073 Uiso 0.310(4) 1 calc R U P E 2
C96A C 0.0617(11) 0.6879(8) 0.3173(9) 0.0600(9) Uani 0.310(4) 1 d D U P E 2
H73 H 0.0337 0.6994 0.2699 0.072 Uiso 0.310(4) 1 calc R U P E 2
C97A C 0.1135(10) 0.7478(8) 0.3342(9) 0.0595(9) Uani 0.310(4) 1 d D U P E 2
H74 H 0.1243 0.7980 0.2963 0.071 Uiso 0.310(4) 1 calc R U P E 2
C98A C 0.1465(14) 0.7313(8) 0.4049(8) 0.0597(9) Uani 0.310(4) 1 d D U P E 2
H75 H 0.1726 0.7721 0.4190 0.072 Uiso 0.310(4) 1 calc R U P E 2
C99A C 0.1776(11) 0.6369(10) 0.5347(8) 0.0613(10) Uani 0.310(4) 1 d D U P E 2
H76 H 0.2251 0.6779 0.5312 0.092 Uiso 0.310(4) 1 calc R U P E 2
H77 H 0.2170 0.5849 0.5472 0.092 Uiso 0.310(4) 1 calc R U P E 2
H78 H 0.1144 0.6377 0.5766 0.092 Uiso 0.310(4) 1 calc R U P E 2
C93B C 0.1461(5) 0.6019(7) 0.4896(6) 0.0602(8) Uani 0.164(4) 1 d D U P F 3
C94B C 0.0905(5) 0.5985(7) 0.4332(5) 0.0600(9) Uani 0.164(4) 1 d D U P F 3
H94B H 0.0609 0.5511 0.4353 0.072 Uiso 0.164(4) 1 calc R U P F 3
C95B C 0.0795(7) 0.6676(7) 0.3731(6) 0.0601(8) Uani 0.164(4) 1 d D U P F 3
H95B H 0.0416 0.6685 0.3325 0.072 Uiso 0.164(4) 1 calc R U P F 3
C96B C 0.1238(9) 0.7350(10) 0.3725(11) 0.0602(9) Uani 0.164(4) 1 d D U P F 3
H96B H 0.1159 0.7822 0.3310 0.072 Uiso 0.164(4) 1 calc R U P F 3
C97B C 0.1799(11) 0.7358(10) 0.4313(10) 0.0603(9) Uani 0.164(4) 1 d D U P F 3
H97B H 0.2094 0.7833 0.4291 0.072 Uiso 0.164(4) 1 calc R U P F 3
C98B C 0.1930(10) 0.6687(8) 0.4922(10) 0.0604(9) Uani 0.164(4) 1 d D U P F 3
H98B H 0.2308 0.6675 0.5329 0.072 Uiso 0.164(4) 1 calc R U P F 3
C99B C 0.1577(12) 0.5319(10) 0.5510(10) 0.0615(13) Uani 0.164(4) 1 d D U P F 3
H99A H 0.1031 0.4959 0.5544 0.092 Uiso 0.164(4) 1 calc R U P F 3
H99B H 0.1482 0.5448 0.6013 0.092 Uiso 0.164(4) 1 calc R U P F 3
H99C H 0.2300 0.5064 0.5400 0.092 Uiso 0.164(4) 1 calc R U P F 3
C100 C 0.3346(11) 0.3610(9) 0.1323(9) 0.1091(14) Uani 0.481(4) 1 d D U P G -1
C101 C 0.3905(10) 0.3112(8) 0.0920(8) 0.1094(14) Uani 0.481(4) 1 d D U P G -1
H79 H 0.3668 0.3059 0.0472 0.131 Uiso 0.481(4) 1 calc R U P G -1
C102 C 0.4829(10) 0.2675(8) 0.1160(8) 0.1093(14) Uani 0.481(4) 1 d D U P G -1
H80 H 0.5134 0.2265 0.0926 0.131 Uiso 0.481(4) 1 calc R U P G -1
C103 C 0.5315(11) 0.2805(8) 0.1709(8) 0.1086(14) Uani 0.481(4) 1 d D U P G -1
H81 H 0.5999 0.2572 0.1826 0.130 Uiso 0.481(4) 1 calc R U P G -1
C104 C 0.4662(13) 0.3330(10) 0.2077(9) 0.1084(14) Uani 0.481(4) 1 d D U P G -1
H82 H 0.4939 0.3453 0.2474 0.130 Uiso 0.481(4) 1 calc R U P G -1
C105 C 0.3695(12) 0.3685(10) 0.1943(10) 0.1088(14) Uani 0.481(4) 1 d D U P G -1
H83 H 0.3276 0.3977 0.2278 0.131 Uiso 0.481(4) 1 calc R U P G -1
C106 C 0.2300(11) 0.4033(8) 0.1179(9) 0.1139(17) Uani 0.481(4) 1 d D U P G -1
H84 H 0.2034 0.4328 0.1569 0.171 Uiso 0.481(4) 1 calc R U P G -1
H85 H 0.1777 0.3650 0.1227 0.171 Uiso 0.481(4) 1 calc R U P G -1
H86 H 0.2393 0.4402 0.0645 0.171 Uiso 0.481(4) 1 calc R U P G -1
C00A C 0.4188(13) 0.4449(9) 0.0522(9) 0.1096(14) Uani 0.392(5) 1 d D U P H -2
C01A C 0.5249(13) 0.4265(10) 0.0475(10) 0.1098(14) Uani 0.392(5) 1 d D U P H -2
H87 H 0.5719 0.4479 -0.0011 0.132 Uiso 0.392(5) 1 calc R U P H -2
C02A C 0.5690(14) 0.3777(10) 0.1102(10) 0.1093(14) Uani 0.392(5) 1 d D U P H -2
H88 H 0.6454 0.3724 0.1060 0.131 Uiso 0.392(5) 1 calc R U P H -2
C03A C 0.5062(14) 0.3366(12) 0.1785(11) 0.1089(14) Uani 0.392(5) 1 d D U P H -2
H89 H 0.5344 0.2983 0.2203 0.131 Uiso 0.392(5) 1 calc R U P H -2
C04A C 0.3968(16) 0.3570(12) 0.1799(12) 0.1089(14) Uani 0.392(5) 1 d D U P H -2
H90 H 0.3497 0.3328 0.2275 0.131 Uiso 0.392(5) 1 calc R U P H -2
C05A C 0.3476(14) 0.4088(10) 0.1200(10) 0.1095(14) Uani 0.392(5) 1 d D U P H -2
H91 H 0.2714 0.4186 0.1252 0.131 Uiso 0.392(5) 1 calc R U P H -2
C06A C 0.3781(14) 0.5044(10) -0.0157(9) 0.1125(18) Uani 0.392(5) 1 d D U P H -2
H92 H 0.3457 0.5513 0.0005 0.169 Uiso 0.392(5) 1 calc R U P H -2
H93 H 0.3236 0.4813 -0.0321 0.169 Uiso 0.392(5) 1 calc R U P H -2
H94 H 0.4383 0.5195 -0.0601 0.169 Uiso 0.392(5) 1 calc R U P H -2
C00B C 0.474(2) 0.3609(5) 0.1183(5) 0.1091(13) Uani 0.126(5) 1 d D U P I -3
C01B C 0.386(2) 0.3913(4) 0.0863(4) 0.1096(14) Uani 0.126(5) 1 d D U P I -3
H95 H 0.3195 0.3669 0.1062 0.132 Uiso 0.126(5) 1 calc R U P I -3
C02B C 0.396(3) 0.4583(5) 0.0242(5) 0.1100(15) Uani 0.126(5) 1 d D U P I -3
H96 H 0.3336 0.4794 0.0019 0.132 Uiso 0.126(5) 1 calc R U P I -3
C03B C 0.488(3) 0.4978(11) -0.0088(10) 0.1100(15) Uani 0.126(5) 1 d D U P I -3
H97 H 0.4926 0.5445 -0.0521 0.132 Uiso 0.126(5) 1 calc R U P I -3
C04B C 0.573(3) 0.4614(11) 0.0287(11) 0.1096(15) Uani 0.126(5) 1 d D U P I -3
H98 H 0.6402 0.4856 0.0090 0.131 Uiso 0.126(5) 1 calc R U P I -3
C05B C 0.571(3) 0.3951(11) 0.0905(10) 0.1094(15) Uani 0.126(5) 1 d D U P I -3
H99 H 0.6335 0.3736 0.1132 0.131 Uiso 0.126(5) 1 calc R U P I -3
C06B C 0.469(4) 0.2890(10) 0.1851(9) 0.1090(15) Uani 0.126(5) 1 d D U P I -3
H100 H 0.5394 0.2751 0.2011 0.163 Uiso 0.126(5) 1 calc R U P I -3
H101 H 0.4147 0.2983 0.2297 0.163 Uiso 0.126(5) 1 calc R U P I -3
H102 H 0.4477 0.2455 0.1693 0.163 Uiso 0.126(5) 1 calc R U P I -3

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
C4 0.0316(16) 0.0331(16) 0.0286(15) -0.0065(12) 0.0019(13) -0.0088(13)
C1 0.0431(13) 0.0455(13) 0.0466(15) -0.0064(12) 0.0103(13) -0.0121(12)
C2 0.0451(14) 0.0413(14) 0.0458(17) -0.0047(12) 0.0101(14) -0.0110(12)
C3 0.0439(16) 0.0383(14) 0.0447(18) -0.0040(13) 0.0082(15) -0.0100(13)
C5 0.0342(10) 0.0472(11) 0.0421(11) -0.0074(9) 0.0049(9) -0.0083(9)
C6 0.0377(12) 0.0466(13) 0.0441(14) -0.0072(12) 0.0070(12) -0.0101(12)
C7 0.0496(19) 0.051(2) 0.053(2) -0.0058(18) 0.0141(19) -0.0149(19)
C8 0.045(2) 0.0349(19) 0.046(2) -0.0030(18) 0.008(2) -0.0080(19)
C9 0.031(2) 0.0484(18) 0.0440(19) -0.0073(17) 0.0050(19) -0.0024(17)
C1A 0.0434(13) 0.0456(13) 0.0469(15) -0.0056(12) 0.0100(13) -0.0116(12)
C2A 0.0448(14) 0.0417(14) 0.0459(17) -0.0042(13) 0.0102(14) -0.0104(12)
C3A 0.0440(16) 0.0382(14) 0.0447(18) -0.0041(13) 0.0083(16) -0.0102(13)
C5A 0.0342(10) 0.0472(11) 0.0421(11) -0.0074(9) 0.0049(9) -0.0083(9)
C6A 0.0378(12) 0.0469(13) 0.0443(14) -0.0072(12) 0.0074(12) -0.0095(12)
C7A 0.0494(19) 0.052(2) 0.054(2) -0.0052(18) 0.0124(19) -0.0151(18)
C8A 0.045(2) 0.0345(19) 0.046(2) -0.0030(18) 0.008(2) -0.0067(19)
C9A 0.032(2) 0.0486(18) 0.0443(19) -0.0074(17) 0.0054(19) -0.0031(17)
C10 0.0254(14) 0.0238(14) 0.0274(15) -0.0072(11) 0.0017(12) -0.0010(11)
C11 0.0283(15) 0.0277(14) 0.0278(15) -0.0080(12) 0.0015(12) -0.0017(12)
C12 0.0322(16) 0.0433(18) 0.0287(16) -0.0084(14) 0.0042(13) -0.0079(14)
C13 0.0404(19) 0.058(2) 0.0286(17) -0.0180(15) 0.0029(14) -0.0088(16)
C14 0.0404(18) 0.051(2) 0.0344(17) -0.0227(15) 0.0006(14) -0.0113(15)
C15 0.0310(16) 0.0344(16) 0.0329(16) -0.0137(13) 0.0015(13) -0.0086(13)
C16 0.0290(15) 0.0241(14) 0.0281(15) -0.0080(11) -0.0002(12) -0.0028(11)
C17 0.0281(15) 0.0204(13) 0.0274(15) -0.0084(11) 0.0021(12) -0.0048(11)
C18 0.0270(14) 0.0165(12) 0.0300(15) -0.0088(11) 0.0004(12) -0.0039(11)
C19 0.0285(15) 0.0194(13) 0.0294(15) -0.0108(11) 0.0011(12) -0.0030(11)
C20 0.0324(16) 0.0273(14) 0.0307(15) -0.0145(12) 0.0027(13) -0.0073(12)
C21 0.0329(16) 0.0335(16) 0.0391(17) -0.0194(14) -0.0006(14) -0.0108(13)
C22 0.0271(15) 0.0269(15) 0.0381(17) -0.0138(13) 0.0045(13) -0.0092(12)
C23 0.0260(14) 0.0197(13) 0.0314(15) -0.0088(11) 0.0020(12) -0.0026(11)
C24 0.0300(15) 0.0197(13) 0.0282(15) -0.0102(11) 0.0020(12) -0.0047(11)
C25 0.0418(18) 0.0252(14) 0.0298(16) -0.0081(12) -0.0026(14) -0.0179(13)
C26 0.0484(19) 0.0411(18) 0.0316(16) -0.0180(14) 0.0092(14) -0.0266(15)
C27 0.069(3) 0.068(3) 0.0345(19) -0.0238(18) 0.0110(19) -0.043(2)
C28 0.093(4) 0.089(3) 0.0290(19) -0.010(2) 0.003(2) -0.060(3)
C29 0.091(3) 0.064(3) 0.042(2) 0.0020(19) -0.027(2) -0.037(2)
C30 0.057(2) 0.0399(18) 0.0413(19) -0.0056(15) -0.0096(17) -0.0204(17)
C31 0.0295(15) 0.0147(12) 0.0285(15) -0.0094(11) 0.0031(12) -0.0042(11)
C32 0.0300(15) 0.0198(13) 0.0255(14) -0.0115(11) 0.0045(12) -0.0077(11)
C33 0.0307(15) 0.0244(14) 0.0269(15) -0.0089(11) 0.0025(12) -0.0075(12)
C34 0.0276(16) 0.0429(18) 0.0292(16) -0.0048(14) 0.0034(13) -0.0013(13)
C35 0.0341(18) 0.0372(18) 0.0430(19) 0.0052(15) 0.0085(15) -0.0055(14)
C36 0.047(2) 0.053(2) 0.049(2) 0.0109(18) 0.0077(19) 0.0017(18)
C37 0.043(2) 0.075(3) 0.050(3) 0.017(2) 0.0118(19) 0.003(2)
C38 0.035(2) 0.110(4) 0.033(2) -0.012(2) -0.0030(16) 0.012(2)
C39 0.0331(18) 0.074(3) 0.0365(19) -0.0140(18) 0.0014(15) -0.0029(17)
C40 0.0322(15) 0.0212(13) 0.0271(15) -0.0102(11) 0.0024(12) -0.0086(11)
C41 0.0328(16) 0.0299(15) 0.0298(16) -0.0061(12) -0.0008(13) -0.0045(13)
C42 0.0287(16) 0.0316(16) 0.0384(17) -0.0098(13) -0.0008(13) -0.0054(12)
C43 0.0280(15) 0.0254(14) 0.0367(17) -0.0114(13) 0.0049(13) -0.0072(12)
C44 0.0302(15) 0.0163(12) 0.0301(15) -0.0114(11) 0.0033(12) -0.0062(11)
C45 0.0298(15) 0.0152(12) 0.0336(15) -0.0136(11) 0.0042(12) -0.0078(11)
C46 0.0332(16) 0.0188(13) 0.0317(15) -0.0118(11) 0.0020(12) -0.0051(11)
C47 0.0336(16) 0.0198(14) 0.0376(17) -0.0090(12) 0.0064(13) -0.0018(12)
C48 0.0393(18) 0.0208(14) 0.049(2) -0.0020(13) 0.0035(15) -0.0020(13)
C49 0.0319(17) 0.0258(15) 0.052(2) -0.0042(14) 0.0011(15) -0.0009(13)
C50 0.0308(16) 0.0224(14) 0.0411(18) -0.0094(13) 0.0027(13) -0.0076(12)
C51 0.0316(15) 0.0180(13) 0.0325(15) -0.0118(11) 0.0005(12) -0.0054(11)
C52 0.0295(15) 0.0197(13) 0.0276(15) -0.0134(11) 0.0037(12) -0.0060(11)
C53 0.0285(15) 0.0159(12) 0.0323(15) -0.0123(11) 0.0030(12) -0.0076(11)
C54 0.0360(17) 0.0175(13) 0.0380(17) -0.0095(12) 0.0109(13) -0.0064(12)
C55 0.0357(17) 0.0223(15) 0.051(2) -0.0047(14) 0.0134(15) -0.0051(13)
C56 0.0515(17) 0.0196(17) 0.0605(18) -0.0005(14) 0.0154(15) 0.0019(15)
C57 0.0534(16) 0.0201(15) 0.0621(17) -0.0005(13) 0.0158(14) 0.0006(14)
C58 0.0533(16) 0.0208(14) 0.0635(18) -0.0010(13) 0.0157(14) 0.0007(13)
C59 0.0517(16) 0.0213(12) 0.0639(18) -0.0024(13) 0.0167(15) 0.0009(12)
C60 0.0499(17) 0.0204(13) 0.063(2) -0.0032(14) 0.0179(16) 0.0002(13)
C56A 0.0516(17) 0.0195(16) 0.0605(18) -0.0003(14) 0.0157(15) 0.0022(15)
C57A 0.0535(16) 0.0199(15) 0.0620(17) -0.0004(13) 0.0159(14) 0.0013(14)
C58A 0.0534(16) 0.0205(13) 0.0634(18) -0.0009(13) 0.0157(14) 0.0008(13)
C59A 0.0516(16) 0.0215(12) 0.0636(18) -0.0022(12) 0.0165(15) 0.0009(12)
C60A 0.0498(17) 0.0202(13) 0.063(2) -0.0031(14) 0.0175(16) 0.0002(13)
C61 0.0355(16) 0.0167(13) 0.0330(16) -0.0119(12) 0.0085(13) -0.0084(12)
C62 0.0296(15) 0.0184(13) 0.0326(15) -0.0103(11) 0.0023(12) -0.0091(11)
C63 0.0311(15) 0.0197(13) 0.0338(16) -0.0109(12) 0.0021(13) -0.0062(11)
C64 0.0351(16) 0.0194(13) 0.0311(15) -0.0106(12) 0.0072(13) -0.0025(12)
C65 0.0363(16) 0.0222(14) 0.0346(16) -0.0121(12) 0.0043(13) -0.0035(12)
C66 0.0452(19) 0.0262(15) 0.0399(18) -0.0174(13) 0.0104(15) -0.0121(14)
C67 0.060(2) 0.0194(14) 0.0347(17) -0.0109(12) 0.0050(15) -0.0017(14)
C68 0.051(2) 0.0251(15) 0.0370(18) -0.0120(13) -0.0006(15) 0.0069(14)
C69 0.0364(17) 0.0256(15) 0.0400(18) -0.0136(13) 0.0026(14) -0.0023(13)
C70 0.0315(16) 0.0240(14) 0.0328(16) -0.0111(12) 0.0019(13) -0.0052(12)
C71 0.0385(17) 0.0252(15) 0.0432(18) -0.0144(13) 0.0064(14) -0.0016(13)
C72 0.045(2) 0.0332(17) 0.048(2) -0.0170(15) 0.0150(16) -0.0005(14)
C73 0.0362(17) 0.0335(17) 0.0379(18) -0.0077(14) 0.0102(14) -0.0020(13)
C74 0.0316(16) 0.0258(14) 0.0293(15) -0.0062(12) 0.0013(13) -0.0035(12)
C75 0.0355(17) 0.0284(15) 0.0283(15) -0.0059(12) 0.0006(13) -0.0075(13)
C76 0.0469(19) 0.0278(15) 0.0281(16) -0.0078(12) 0.0055(14) -0.0141(14)
C77 0.067(2) 0.0357(18) 0.0411(19) -0.0161(15) 0.0181(17) -0.0294(17)
C78 0.092(3) 0.0349(19) 0.054(2) -0.0253(17) 0.027(2) -0.038(2)
C79 0.079(3) 0.0325(18) 0.048(2) -0.0253(16) 0.0270(19) -0.0259(18)
C80 0.054(2) 0.0292(16) 0.0387(18) -0.0144(14) 0.0163(16) -0.0167(15)
C81 0.0408(17) 0.0219(14) 0.0321(16) -0.0091(12) 0.0068(13) -0.0098(13)
C82 0.0361(16) 0.0190(13) 0.0295(15) -0.0085(11) 0.0046(13) -0.0054(12)
C83 0.0304(15) 0.0255(14) 0.0281(15) -0.0098(12) 0.0024(12) -0.0053(12)
C84 0.0415(18) 0.0300(16) 0.0288(16) -0.0042(12) 0.0049(14) -0.0082(13)
C85 0.0532(17) 0.0618(19) 0.0540(17) 0.0042(17) 0.0027(15) -0.0176(16)
C86 0.0547(15) 0.0611(17) 0.0547(16) 0.0039(15) 0.0061(13) -0.0154(15)
C87 0.0574(14) 0.0611(15) 0.0529(15) 0.0056(14) 0.0085(13) -0.0127(13)
C88 0.0584(13) 0.0601(15) 0.0499(14) 0.0074(13) 0.0078(12) -0.0078(13)
C89 0.0579(11) 0.0595(12) 0.0482(12) 0.0075(11) 0.0060(10) -0.0051(11)
C90 0.053(2) 0.065(2) 0.054(2) 0.004(2) -0.003(2) -0.019(2)
C91 0.061(2) 0.064(2) 0.055(2) 0.005(2) 0.009(2) -0.0170(19)
C92 0.0617(19) 0.064(2) 0.051(2) 0.008(2) 0.0006(18) -0.003(2)
C85A 0.0531(17) 0.0625(19) 0.0544(17) 0.0052(17) 0.0028(15) -0.0168(16)
C86A 0.0549(15) 0.0621(17) 0.0549(16) 0.0055(15) 0.0059(13) -0.0150(15)
C87A 0.0574(14) 0.0612(15) 0.0530(15) 0.0057(14) 0.0085(13) -0.0122(13)
C88A 0.0585(13) 0.0601(15) 0.0498(14) 0.0071(14) 0.0076(13) -0.0080(13)
C89A 0.0579(11) 0.0595(12) 0.0482(12) 0.0075(11) 0.0060(10) -0.0051(11)
C90A 0.053(2) 0.065(2) 0.056(2) 0.006(2) 0.000(2) -0.016(2)
C91A 0.062(2) 0.065(2) 0.055(2) 0.007(2) 0.012(2) -0.0145(19)
C92A 0.0599(19) 0.060(2) 0.049(2) 0.007(2) 0.0010(19) -0.002(2)
C93 0.0423(14) 0.0545(15) 0.0830(19) -0.0289(15) 0.0031(14) -0.0058(12)
C94 0.0427(15) 0.0539(15) 0.083(2) -0.0297(15) 0.0036(15) -0.0064(13)
C95 0.0430(15) 0.0547(16) 0.084(2) -0.0289(15) 0.0036(15) -0.0064(13)
C96 0.0429(16) 0.0554(16) 0.083(2) -0.0278(16) 0.0027(15) -0.0074(14)
C97 0.0429(15) 0.0548(16) 0.084(2) -0.0296(15) 0.0035(15) -0.0069(13)
C98 0.0422(15) 0.0543(15) 0.084(2) -0.0291(15) 0.0038(15) -0.0069(13)
C99 0.0440(18) 0.0566(19) 0.084(2) -0.0255(18) 0.0022(17) -0.0040(16)
C93A 0.0428(14) 0.0549(15) 0.0835(19) -0.0288(15) 0.0033(14) -0.0062(12)
C94A 0.0428(15) 0.0541(15) 0.084(2) -0.0292(15) 0.0037(15) -0.0062(13)
C95A 0.0433(16) 0.0545(16) 0.084(2) -0.0288(16) 0.0035(15) -0.0062(14)
C96A 0.0426(16) 0.0545(17) 0.084(2) -0.0288(17) 0.0028(16) -0.0062(14)
C97A 0.0422(16) 0.0538(16) 0.083(2) -0.0290(16) 0.0031(16) -0.0063(14)
C98A 0.0423(15) 0.0544(15) 0.083(2) -0.0293(15) 0.0031(15) -0.0065(13)
C99A 0.0444(18) 0.0559(19) 0.084(2) -0.0282(18) 0.0027(17) -0.0063(17)
C93B 0.0430(15) 0.0546(15) 0.084(2) -0.0292(15) 0.0035(15) -0.0066(13)
C94B 0.0428(15) 0.0543(15) 0.083(2) -0.0292(15) 0.0035(15) -0.0062(13)
C95B 0.0427(15) 0.0543(15) 0.084(2) -0.0289(15) 0.0034(15) -0.0062(13)
C96B 0.0426(15) 0.0545(16) 0.084(2) -0.0289(16) 0.0034(15) -0.0061(13)
C97B 0.0427(16) 0.0547(16) 0.084(2) -0.0290(16) 0.0034(16) -0.0066(14)
C98B 0.0429(15) 0.0548(16) 0.084(2) -0.0289(16) 0.0034(15) -0.0070(13)
C99B 0.044(2) 0.056(2) 0.084(2) -0.028(2) 0.003(2) -0.007(2)
C100 0.112(3) 0.117(3) 0.121(3) -0.068(3) -0.027(2) 0.005(2)
C101 0.113(3) 0.117(3) 0.121(3) -0.069(3) -0.028(3) 0.005(3)
C102 0.113(3) 0.118(3) 0.121(3) -0.069(3) -0.028(3) 0.005(3)
C103 0.112(3) 0.117(3) 0.120(3) -0.069(3) -0.028(3) 0.004(3)
C104 0.113(3) 0.116(3) 0.120(3) -0.069(3) -0.028(2) 0.004(3)
C105 0.113(3) 0.116(3) 0.121(3) -0.069(3) -0.027(2) 0.004(2)
C106 0.114(3) 0.120(3) 0.126(3) -0.064(3) -0.027(3) 0.008(3)
C00A 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(2) 0.005(3)
C01A 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(3) 0.005(3)
C02A 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(2) 0.005(3)
C03A 0.113(3) 0.117(3) 0.121(3) -0.069(3) -0.028(2) 0.005(2)
C04A 0.113(3) 0.116(3) 0.121(3) -0.068(3) -0.027(2) 0.004(3)
C05A 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(2) 0.005(2)
C06A 0.115(4) 0.119(3) 0.123(3) -0.066(3) -0.026(3) 0.006(3)
C00B 0.113(3) 0.117(3) 0.121(3) -0.069(3) -0.027(2) 0.005(2)
C01B 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(2) 0.005(2)
C02B 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(3) 0.005(3)
C03B 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(3) 0.005(3)
C04B 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(3) 0.005(3)
C05B 0.113(3) 0.117(3) 0.121(3) -0.068(3) -0.027(3) 0.005(3)
C06B 0.113(3) 0.117(3) 0.121(3) -0.069(3) -0.027(3) 0.004(3)

_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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 C3 1.381(14) . ?
C4 C5 1.395(4) . ?
C4 C3A 1.413(14) . ?
C4 C5A 1.395(4) . ?
C4 C10 1.494(4) . ?
C1 C2 1.380(9) . ?
C1 C6 1.378(9) . ?
C1 C7 1.517(8) . ?
C2 H 0.9500 . ?
C2 C3 1.405(10) . ?
C3 C8 1.488(10) . ?
C5 C6 1.367(8) . ?
C5 C9 1.552(10) . ?
C6 HA 0.9500 . ?
C7 HB 0.9800 . ?
C7 HC 0.9800 . ?
C7 HD 0.9800 . ?
C8 HE 0.9800 . ?
C8 HF 0.9800 . ?
C8 HG 0.9800 . ?
C9 HH 0.9800 . ?
C9 HI 0.9800 . ?
C9 HJ 0.9800 . ?
C1A C2A 1.378(10) . ?
C1A C6A 1.378(9) . ?
C1A C7A 1.536(9) . ?
C2A HK 0.9500 . ?
C2A C3A 1.411(11) . ?
C3A C8A 1.525(10) . ?
C5A C6A 1.439(8) . ?
C5A C9A 1.464(10) . ?
C6A HL 0.9500 . ?
C7A HM 0.9800 . ?
C7A HN 0.9800 . ?
C7A HO 0.9800 . ?
C8A HP 0.9800 . ?
C8A HQ 0.9800 . ?
C8A HR 0.9800 . ?
C9A HS 0.9800 . ?
C9A HT 0.9800 . ?
C9A HU 0.9800 . ?
C10 C11 1.404(4) . ?
C10 C23 1.409(4) . ?
C11 C12 1.433(4) . ?
C11 C16 1.433(4) . ?
C12 HV 0.9500 . ?
C12 C13 1.351(5) . ?
C13 HW 0.9500 . ?
C13 C14 1.414(5) . ?
C14 HX 0.9500 . ?
C14 C15 1.362(4) . ?
C15 HY 0.9500 . ?
C15 C16 1.420(4) . ?
C16 C17 1.422(4) . ?
C17 C18 1.405(4) . ?
C17 C32 1.468(4) . ?
C18 C19 1.445(4) . ?
C18 C23 1.432(4) . ?
C19 C20 1.382(4) . ?
C19 C24 1.464(4) . ?
C20 HZ 0.9500 . ?
C20 C21 1.403(4) . ?
C21 H1 0.9500 . ?
C21 C22 1.366(4) . ?
C22 H2 0.9500 . ?
C22 C23 1.426(4) . ?
C24 C25 1.494(4) . ?
C24 C31 1.374(4) . ?
C25 C26 1.399(4) . ?
C25 C30 1.392(5) . ?
C26 H3 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H4 0.9500 . ?
C27 C28 1.371(6) . ?
C28 H5 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H6 0.9500 . ?
C29 C30 1.397(5) . ?
C30 H7 0.9500 . ?
C31 C32 1.465(4) . ?
C31 C52 1.459(4) . ?
C32 C33 1.372(4) . ?
C33 C34 1.498(4) . ?
C33 C40 1.465(4) . ?
C34 C35 1.392(5) . ?
C34 C39 1.389(5) . ?
C35 H8 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H9 0.9500 . ?
C36 C37 1.368(7) . ?
C37 H10 0.9500 . ?
C37 C38 1.371(7) . ?
C38 H11 0.9500 . ?
C38 C39 1.415(5) . ?
C39 H12 0.9500 . ?
C40 C41 1.384(4) . ?
C40 C53 1.440(4) . ?
C41 H13 0.9500 . ?
C41 C42 1.402(4) . ?
C42 H14 0.9500 . ?
C42 C43 1.367(4) . ?
C43 H15 0.9500 . ?
C43 C44 1.421(4) . ?
C44 C45 1.422(4) . ?
C44 C53 1.435(4) . ?
C45 C46 1.414(4) . ?
C45 C62 1.468(4) . ?
C46 C47 1.436(4) . ?
C46 C51 1.430(4) . ?
C47 C48 1.375(4) . ?
C47 C54 1.458(4) . ?
C48 H16 0.9500 . ?
C48 C49 1.408(4) . ?
C49 H17 0.9500 . ?
C49 C50 1.360(4) . ?
C50 H18 0.9500 . ?
C50 C51 1.413(4) . ?
C51 C52 1.413(4) . ?
C52 C53 1.402(4) . ?
C54 C55 1.508(4) . ?
C54 C61 1.368(4) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 C56A 1.386(10) . ?
C55 C60A 1.400(9) . ?
C56 H19 0.9500 . ?
C56 C57 1.3900 . ?
C57 H20 0.9500 . ?
C57 C58 1.3900 . ?
C58 H21 0.9500 . ?
C58 C59 1.3900 . ?
C59 H22 0.9500 . ?
C59 C60 1.3900 . ?
C60 H23 0.9500 . ?
C56A H24 0.9500 . ?
C56A C57A 1.388(9) . ?
C57A H25 0.9500 . ?
C57A C58A 1.386(9) . ?
C58A H26 0.9500 . ?
C58A C59A 1.386(10) . ?
C59A H27 0.9500 . ?
C59A C60A 1.391(9) . ?
C60A H28 0.9500 . ?
C61 C62 1.466(4) . ?
C61 C82 1.471(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.498(4) . ?
C63 C70 1.462(4) . ?
C64 C65 1.394(4) . ?
C64 C69 1.390(4) . ?
C65 H29 0.9500 . ?
C65 C66 1.388(4) . ?
C66 H30 0.9500 . ?
C66 C67 1.378(5) . ?
C67 H31 0.9500 . ?
C67 C68 1.382(5) . ?
C68 H32 0.9500 . ?
C68 C69 1.388(4) . ?
C69 H33 0.9500 . ?
C70 C71 1.382(4) . ?
C70 C83 1.442(4) . ?
C71 H34 0.9500 . ?
C71 C72 1.404(4) . ?
C72 H35 0.9500 . ?
C72 C73 1.357(5) . ?
C73 H36 0.9500 . ?
C73 C74 1.424(4) . ?
C74 C75 1.404(4) . ?
C74 C83 1.435(4) . ?
C75 C76 1.406(4) . ?
C75 C84 1.495(4) . ?
C76 C77 1.428(4) . ?
C76 C81 1.430(4) . ?
C77 H37 0.9500 . ?
C77 C78 1.354(5) . ?
C78 H38 0.9500 . ?
C78 C79 1.411(5) . ?
C79 H39 0.9500 . ?
C79 C80 1.363(4) . ?
C80 H40 0.9500 . ?
C80 C81 1.413(4) . ?
C81 C82 1.420(4) . ?
C82 C83 1.397(4) . ?
C84 C85 1.366(11) . ?
C84 C89 1.385(5) . ?
C84 C85A 1.448(12) . ?
C84 C89A 1.385(5) . ?
C85 C86 1.395(9) . ?
C85 C90 1.525(10) . ?
C86 H41 0.9500 . ?
C86 C87 1.416(11) . ?
C87 C88 1.366(10) . ?
C87 C91 1.538(10) . ?
C88 H42 0.9500 . ?
C88 C89 1.346(9) . ?
C89 C92 1.574(9) . ?
C90 H43 0.9800 . ?
C90 H44 0.9800 . ?
C90 H45 0.9800 . ?
C91 H46 0.9800 . ?
C91 H47 0.9800 . ?
C91 H48 0.9800 . ?
C92 H49 0.9800 . ?
C92 H50 0.9800 . ?
C92 H51 0.9800 . ?
C85A C86A 1.376(10) . ?
C85A C90A 1.537(10) . ?
C86A H52 0.9500 . ?
C86A C87A 1.375(12) . ?
C87A C88A 1.362(11) . ?
C87A C91A 1.562(11) . ?
C88A H53 0.9500 . ?
C88A C89A 1.444(10) . ?
C89A C92A 1.508(9) . ?
C90A H54 0.9800 . ?
C90A H55 0.9800 . ?
C90A H56 0.9800 . ?
C91A H57 0.9800 . ?
C91A H58 0.9800 . ?
C91A H59 0.9800 . ?
C92A H60 0.9800 . ?
C92A H61 0.9800 . ?
C92A H62 0.9800 . ?
C93 C94 1.363(7) . ?
C93 C98 1.394(7) . ?
C93 C99 1.464(10) . ?
C94 H63 0.9500 . ?
C94 C95 1.397(7) . ?
C95 H64 0.9500 . ?
C95 C96 1.348(7) . ?
C96 H65 0.9500 . ?
C96 C97 1.428(7) . ?
C97 H66 0.9500 . ?
C97 C98 1.366(7) . ?
C98 H67 0.9500 . ?
C99 H68 0.9800 . ?
C99 H69 0.9800 . ?
C99 H70 0.9800 . ?
C93A C94A 1.326(13) . ?
C93A C98A 1.452(13) . ?
C93A C99A 1.458(14) . ?
C94A H71 0.9500 . ?
C94A C95A 1.425(14) . ?
C95A H72 0.9500 . ?
C95A C96A 1.288(13) . ?
C96A H73 0.9500 . ?
C96A C97A 1.449(13) . ?
C97A H74 0.9500 . ?
C97A C98A 1.361(14) . ?
C98A H75 0.9500 . ?
C99A H76 0.9800 . ?
C99A H77 0.9800 . ?
C99A H78 0.9800 . ?
C93B C94B 1.369(8) . ?
C93B C98B 1.407(9) . ?
C93B C99B 1.409(16) . ?
C94B H94B 0.9500 . ?
C94B C95B 1.385(8) . ?
C95B H95B 0.9500 . ?
C95B C96B 1.379(9) . ?
C96B H96B 0.9500 . ?
C96B C97B 1.398(9) . ?
C97B H97B 0.9500 . ?
C97B C98B 1.375(9) . ?
C98B H98B 0.9500 . ?
C99B H99A 0.9800 . ?
C99B H99B 0.9800 . ?
C99B H99C 0.9800 . ?
C100 C101 1.352(14) . ?
C100 C105 1.330(19) . ?
C100 C106 1.473(15) . ?
C101 H79 0.9500 . ?
C101 C102 1.396(13) . ?
C102 H80 0.9500 . ?
C102 C103 1.356(15) . ?
C103 H81 0.9500 . ?
C103 C104 1.394(16) . ?
C104 H82 0.9500 . ?
C104 C105 1.342(19) . ?
C105 H83 0.9500 . ?
C106 H84 0.9800 . ?
C106 H85 0.9800 . ?
C106 H86 0.9800 . ?
C00A C01A 1.336(16) . ?
C00A C05A 1.388(19) . ?
C00A C06A 1.492(16) . ?
C01A H87 0.9500 . ?
C01A C02A 1.377(15) . ?
C02A H88 0.9500 . ?
C02A C03A 1.367(17) . ?
C03A H89 0.9500 . ?
C03A C04A 1.386(19) . ?
C04A H90 0.9500 . ?
C04A C05A 1.39(2) . ?
C05A H91 0.9500 . ?
C06A H92 0.9800 . ?
C06A H93 0.9800 . ?
C06A H94 0.9800 . ?
C00B C01B 1.34(2) . ?
C00B C05B 1.37(2) . ?
C00B C06B 1.464(16) . ?
C01B H95 0.9500 . ?
C01B C02B 1.364(10) . ?
C02B H96 0.9500 . ?
C02B C03B 1.36(2) . ?
C03B H97 0.9500 . ?
C03B C04B 1.38(2) . ?
C04B H98 0.9500 . ?
C04B C05B 1.35(2) . ?
C05B H99 0.9500 . ?
C06B H100 0.9800 . ?
C06B H101 0.9800 . ?
C06B H102 0.9800 . ?

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
C3 C4 C5 116.7(5) . . ?
C3 C4 C10 121.7(5) . . ?
C5 C4 C10 121.6(3) . . ?
C3A C4 C10 115.4(5) . . ?
C5A C4 C3A 123.0(5) . . ?
C5A C4 C10 121.6(3) . . ?
C2 C1 C7 119.8(7) . . ?
C6 C1 C2 118.8(6) . . ?
C6 C1 C7 121.3(7) . . ?
C1 C2 H 118.5 . . ?
C1 C2 C3 123.0(8) . . ?
C3 C2 H 118.5 . . ?
C4 C3 C2 118.2(8) . . ?
C4 C3 C8 120.7(8) . . ?
C2 C3 C8 121.0(9) . . ?
C4 C5 C9 117.0(5) . . ?
C6 C5 C4 125.0(5) . . ?
C6 C5 C9 117.2(6) . . ?
C1 C6 HA 121.1 . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 HA 121.1 . . ?
C1 C7 HB 109.5 . . ?
C1 C7 HC 109.5 . . ?
C1 C7 HD 109.5 . . ?
HB C7 HC 109.5 . . ?
HB C7 HD 109.5 . . ?
HC C7 HD 109.5 . . ?
C3 C8 HE 109.5 . . ?
C3 C8 HF 109.5 . . ?
C3 C8 HG 109.5 . . ?
HE C8 HF 109.5 . . ?
HE C8 HG 109.5 . . ?
HF C8 HG 109.5 . . ?
C5 C9 HH 109.5 . . ?
C5 C9 HI 109.5 . . ?
C5 C9 HJ 109.5 . . ?
HH C9 HI 109.5 . . ?
HH C9 HJ 109.5 . . ?
HI C9 HJ 109.5 . . ?
C2A C1A C7A 120.7(7) . . ?
C6A C1A C2A 117.9(7) . . ?
C6A C1A C7A 121.3(7) . . ?
C1A C2A HK 119.5 . . ?
C1A C2A C3A 121.0(8) . . ?
C3A C2A HK 119.5 . . ?
C4 C3A C8A 120.6(9) . . ?
C2A C3A C4 118.8(8) . . ?
C2A C3A C8A 120.3(10) . . ?
C4 C5A C6A 113.7(4) . . ?
C4 C5A C9A 124.3(6) . . ?
C6A C5A C9A 121.5(6) . . ?
C1A C6A C5A 125.3(7) . . ?
C1A C6A HL 117.3 . . ?
C5A C6A HL 117.3 . . ?
C1A C7A HM 109.5 . . ?
C1A C7A HN 109.5 . . ?
C1A C7A HO 109.5 . . ?
HM C7A HN 109.5 . . ?
HM C7A HO 109.5 . . ?
HN C7A HO 109.5 . . ?
C3A C8A HP 109.5 . . ?
C3A C8A HQ 109.5 . . ?
C3A C8A HR 109.5 . . ?
HP C8A HQ 109.5 . . ?
HP C8A HR 109.5 . . ?
HQ C8A HR 109.5 . . ?
C5A C9A HS 109.5 . . ?
C5A C9A HT 109.5 . . ?
C5A C9A HU 109.5 . . ?
HS C9A HT 109.5 . . ?
HS C9A HU 109.5 . . ?
HT C9A HU 109.5 . . ?
C11 C10 C4 120.3(3) . . ?
C11 C10 C23 119.8(3) . . ?
C23 C10 C4 119.9(3) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 C16 120.4(3) . . ?
C12 C11 C16 118.1(3) . . ?
C11 C12 HV 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 HV 119.4 . . ?
C12 C13 HW 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 HW 119.7 . . ?
C13 C14 HX 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 HX 120.0 . . ?
C14 C15 HY 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 HY 119.3 . . ?
C15 C16 C11 118.3(3) . . ?
C15 C16 C17 122.6(3) . . ?
C17 C16 C11 118.9(3) . . ?
C16 C17 C32 123.9(3) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C32 117.1(2) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 C23 120.0(3) . . ?
C23 C18 C19 119.5(3) . . ?
C18 C19 C24 118.6(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C24 122.9(3) . . ?
C19 C20 HZ 119.2 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 HZ 119.2 . . ?
C20 C21 H1 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H1 119.5 . . ?
C21 C22 H2 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H2 119.8 . . ?
C10 C23 C18 119.5(3) . . ?
C10 C23 C22 121.7(3) . . ?
C22 C23 C18 118.7(3) . . ?
C19 C24 C25 118.6(2) . . ?
C31 C24 C19 119.4(3) . . ?
C31 C24 C25 121.7(2) . . ?
C26 C25 C24 119.7(3) . . ?
C30 C25 C24 122.0(3) . . ?
C30 C25 C26 118.3(3) . . ?
C25 C26 H3 119.4 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H3 119.4 . . ?
C26 C27 H4 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H4 120.1 . . ?
C27 C28 H5 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H5 119.8 . . ?
C28 C29 H6 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H6 119.9 . . ?
C25 C30 C29 120.2(4) . . ?
C25 C30 H7 119.9 . . ?
C29 C30 H7 119.9 . . ?
C24 C31 C32 119.6(2) . . ?
C24 C31 C52 124.6(3) . . ?
C52 C31 C32 115.3(2) . . ?
C31 C32 C17 115.5(2) . . ?
C33 C32 C17 125.2(3) . . ?
C33 C32 C31 118.8(2) . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 C40 120.2(3) . . ?
C40 C33 C34 118.8(3) . . ?
C35 C34 C33 119.1(3) . . ?
C39 C34 C33 122.3(3) . . ?
C39 C34 C35 118.6(3) . . ?
C34 C35 H8 119.1 . . ?
C36 C35 C34 121.7(4) . . ?
C36 C35 H8 119.1 . . ?
C35 C36 H9 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H9 120.3 . . ?
C36 C37 H10 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C38 C37 H10 119.6 . . ?
C37 C38 H11 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C39 C38 H11 119.9 . . ?
C34 C39 C38 119.3(4) . . ?
C34 C39 H12 120.3 . . ?
C38 C39 H12 120.3 . . ?
C41 C40 C33 123.0(3) . . ?
C41 C40 C53 118.6(3) . . ?
C53 C40 C33 118.3(3) . . ?
C40 C41 H13 119.5 . . ?
C40 C41 C42 121.1(3) . . ?
C42 C41 H13 119.5 . . ?
C41 C42 H14 119.4 . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H14 119.4 . . ?
C42 C43 H15 119.5 . . ?
C42 C43 C44 121.1(3) . . ?
C44 C43 H15 119.5 . . ?
C43 C44 C45 123.2(3) . . ?
C43 C44 C53 117.8(3) . . ?
C45 C44 C53 118.9(3) . . ?
C44 C45 C62 125.0(3) . . ?
C46 C45 C44 118.4(2) . . ?
C46 C45 C62 116.5(3) . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 C51 120.1(2) . . ?
C51 C46 C47 119.8(3) . . ?
C46 C47 C54 119.1(3) . . ?
C48 C47 C46 118.3(3) . . ?
C48 C47 C54 122.6(3) . . ?
C47 C48 H16 119.2 . . ?
C47 C48 C49 121.7(3) . . ?
C49 C48 H16 119.2 . . ?
C48 C49 H17 119.6 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H17 119.6 . . ?
C49 C50 H18 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H18 119.7 . . ?
C50 C51 C46 118.9(3) . . ?
C50 C51 C52 122.1(3) . . ?
C52 C51 C46 119.0(3) . . ?
C51 C52 C31 123.0(3) . . ?
C53 C52 C31 118.0(2) . . ?
C53 C52 C51 118.9(2) . . ?
C44 C53 C40 120.2(3) . . ?
C52 C53 C40 119.8(2) . . ?
C52 C53 C44 120.0(3) . . ?
C47 C54 C55 117.8(3) . . ?
C61 C54 C47 119.7(3) . . ?
C61 C54 C55 122.1(3) . . ?
C56 C55 C54 114.9(3) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 C54 124.8(3) . . ?
C56A C55 C54 123.3(5) . . ?
C56A C55 C60A 118.4(6) . . ?
C60A C55 C54 118.1(5) . . ?
C55 C56 H19 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H19 120.0 . . ?
C56 C57 H20 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H20 120.0 . . ?
C57 C58 H21 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H21 120.0 . . ?
C58 C59 H22 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H22 120.0 . . ?
C55 C60 H23 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H23 120.0 . . ?
C55 C56A H24 119.1 . . ?
C55 C56A C57A 121.8(7) . . ?
C57A C56A H24 119.1 . . ?
C56A C57A H25 120.5 . . ?
C58A C57A C56A 119.0(7) . . ?
C58A C57A H25 120.5 . . ?
C57A C58A H26 119.8 . . ?
C57A C58A C59A 120.4(6) . . ?
C59A C58A H26 119.8 . . ?
C58A C59A H27 120.0 . . ?
C58A C59A C60A 120.1(7) . . ?
C60A C59A H27 120.0 . . ?
C55 C60A H28 119.9 . . ?
C59A C60A C55 120.2(7) . . ?
C59A C60A H28 119.9 . . ?
C54 C61 C62 119.5(2) . . ?
C54 C61 C82 124.1(2) . . ?
C62 C61 C82 115.8(2) . . ?
C61 C62 C45 115.5(2) . . ?
C63 C62 C45 125.3(2) . . ?
C63 C62 C61 118.4(2) . . ?
C62 C63 C64 121.9(2) . . ?
C62 C63 C70 119.8(2) . . ?
C70 C63 C64 118.2(2) . . ?
C65 C64 C63 119.8(3) . . ?
C69 C64 C63 121.4(3) . . ?
C69 C64 C65 118.8(3) . . ?
C64 C65 H29 119.8 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H29 119.8 . . ?
C65 C66 H30 119.9 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H30 119.9 . . ?
C66 C67 H31 119.9 . . ?
C66 C67 C68 120.1(3) . . ?
C68 C67 H31 119.9 . . ?
C67 C68 H32 120.1 . . ?
C67 C68 C69 119.9(3) . . ?
C69 C68 H32 120.1 . . ?
C64 C69 H33 119.7 . . ?
C68 C69 C64 120.6(3) . . ?
C68 C69 H33 119.7 . . ?
C71 C70 C63 123.5(3) . . ?
C71 C70 C83 117.8(3) . . ?
C83 C70 C63 118.7(2) . . ?
C70 C71 H34 119.3 . . ?
C70 C71 C72 121.5(3) . . ?
C72 C71 H34 119.3 . . ?
C71 C72 H35 119.2 . . ?
C73 C72 C71 121.6(3) . . ?
C73 C72 H35 119.2 . . ?
C72 C73 H36 119.9 . . ?
C72 C73 C74 120.3(3) . . ?
C74 C73 H36 119.9 . . ?
C73 C74 C83 118.1(3) . . ?
C75 C74 C73 122.3(3) . . ?
C75 C74 C83 119.6(3) . . ?
C74 C75 C76 119.8(3) . . ?
C74 C75 C84 121.6(3) . . ?
C76 C75 C84 118.5(3) . . ?
C75 C76 C77 121.8(3) . . ?
C75 C76 C81 120.5(3) . . ?
C77 C76 C81 117.8(3) . . ?
C76 C77 H37 119.3 . . ?
C78 C77 C76 121.3(3) . . ?
C78 C77 H37 119.3 . . ?
C77 C78 H38 119.7 . . ?
C77 C78 C79 120.6(3) . . ?
C79 C78 H38 119.7 . . ?
C78 C79 H39 120.0 . . ?
C80 C79 C78 120.1(3) . . ?
C80 C79 H39 120.0 . . ?
C79 C80 H40 119.4 . . ?
C79 C80 C81 121.1(3) . . ?
C81 C80 H40 119.4 . . ?
C80 C81 C76 119.0(3) . . ?
C80 C81 C82 122.0(3) . . ?
C82 C81 C76 118.9(3) . . ?
C81 C82 C61 123.7(2) . . ?
C83 C82 C61 116.9(2) . . ?
C83 C82 C81 119.5(3) . . ?
C74 C83 C70 120.2(2) . . ?
C82 C83 C70 119.9(3) . . ?
C82 C83 C74 119.9(2) . . ?
C85 C84 C75 120.3(4) . . ?
C85 C84 C89 117.6(4) . . ?
C89 C84 C75 120.7(3) . . ?
C85A C84 C75 120.9(4) . . ?
C89A C84 C75 120.7(3) . . ?
C89A C84 C85A 118.1(5) . . ?
C84 C85 C86 120.2(7) . . ?
C84 C85 C90 120.2(7) . . ?
C86 C85 C90 119.6(8) . . ?
C85 C86 H41 120.5 . . ?
C85 C86 C87 119.0(9) . . ?
C87 C86 H41 120.5 . . ?
C86 C87 C91 122.0(8) . . ?
C88 C87 C86 119.2(9) . . ?
C88 C87 C91 118.6(8) . . ?
C87 C88 H42 120.5 . . ?
C89 C88 C87 119.1(9) . . ?
C89 C88 H42 120.5 . . ?
C84 C89 C92 116.8(4) . . ?
C88 C89 C84 123.2(6) . . ?
C88 C89 C92 117.6(6) . . ?
C85 C90 H43 109.5 . . ?
C85 C90 H44 109.5 . . ?
C85 C90 H45 109.5 . . ?
H43 C90 H44 109.5 . . ?
H43 C90 H45 109.5 . . ?
H44 C90 H45 109.5 . . ?
C87 C91 H46 109.5 . . ?
C87 C91 H47 109.5 . . ?
C87 C91 H48 109.5 . . ?
H46 C91 H47 109.5 . . ?
H46 C91 H48 109.5 . . ?
H47 C91 H48 109.5 . . ?
C89 C92 H49 109.5 . . ?
C89 C92 H50 109.5 . . ?
C89 C92 H51 109.5 . . ?
H49 C92 H50 109.5 . . ?
H49 C92 H51 109.5 . . ?
H50 C92 H51 109.5 . . ?
C84 C85A C90A 120.4(7) . . ?
C86A C85A C84 120.5(8) . . ?
C86A C85A C90A 118.9(9) . . ?
C85A C86A H52 119.6 . . ?
C87A C86A C85A 120.8(9) . . ?
C87A C86A H52 119.6 . . ?
C86A C87A C91A 119.5(9) . . ?
C88A C87A C86A 117.0(10) . . ?
C88A C87A C91A 123.5(10) . . ?
C87A C88A H53 117.8 . . ?
C87A C88A C89A 124.5(10) . . ?
C89A C88A H53 117.8 . . ?
C84 C89A C88A 115.5(6) . . ?
C84 C89A C92A 119.7(4) . . ?
C88A C89A C92A 119.0(7) . . ?
C85A C90A H54 109.5 . . ?
C85A C90A H55 109.5 . . ?
C85A C90A H56 109.5 . . ?
H54 C90A H55 109.5 . . ?
H54 C90A H56 109.5 . . ?
H55 C90A H56 109.5 . . ?
C87A C91A H57 109.5 . . ?
C87A C91A H58 109.5 . . ?
C87A C91A H59 109.5 . . ?
H57 C91A H58 109.5 . . ?
H57 C91A H59 109.5 . . ?
H58 C91A H59 109.5 . . ?
C89A C92A H60 109.5 . . ?
C89A C92A H61 109.5 . . ?
C89A C92A H62 109.5 . . ?
H60 C92A H61 109.5 . . ?
H60 C92A H62 109.5 . . ?
H61 C92A H62 109.5 . . ?
C94 C93 C98 118.9(6) . . ?
C94 C93 C99 119.1(7) . . ?
C98 C93 C99 122.0(6) . . ?
C93 C94 H63 119.8 . . ?
C93 C94 C95 120.3(6) . . ?
C95 C94 H63 119.8 . . ?
C94 C95 H64 119.4 . . ?
C96 C95 C94 121.1(5) . . ?
C96 C95 H64 119.4 . . ?
C95 C96 H65 120.4 . . ?
C95 C96 C97 119.2(5) . . ?
C97 C96 H65 120.4 . . ?
C96 C97 H66 120.7 . . ?
C98 C97 C96 118.7(5) . . ?
C98 C97 H66 120.7 . . ?
C93 C98 H67 119.3 . . ?
C97 C98 C93 121.5(6) . . ?
C97 C98 H67 119.3 . . ?
C93 C99 H68 109.5 . . ?
C93 C99 H69 109.5 . . ?
C93 C99 H70 109.5 . . ?
H68 C99 H69 109.5 . . ?
H68 C99 H70 109.5 . . ?
H69 C99 H70 109.5 . . ?
C94A C93A C98A 116.4(12) . . ?
C94A C93A C99A 124.5(12) . . ?
C98A C93A C99A 119.1(11) . . ?
C93A C94A H71 118.8 . . ?
C93A C94A C95A 122.4(13) . . ?
C95A C94A H71 118.8 . . ?
C94A C95A H72 119.2 . . ?
C96A C95A C94A 121.5(12) . . ?
C96A C95A H72 119.2 . . ?
C95A C96A H73 120.5 . . ?
C95A C96A C97A 118.9(13) . . ?
C97A C96A H73 120.5 . . ?
C96A C97A H74 120.4 . . ?
C98A C97A C96A 119.2(12) . . ?
C98A C97A H74 120.4 . . ?
C93A C98A H75 119.6 . . ?
C97A C98A C93A 120.8(12) . . ?
C97A C98A H75 119.6 . . ?
C93A C99A H76 109.5 . . ?
C93A C99A H77 109.5 . . ?
C93A C99A H78 109.5 . . ?
H76 C99A H77 109.5 . . ?
H76 C99A H78 109.5 . . ?
H77 C99A H78 109.5 . . ?
C94B C93B C98B 126.3(12) . . ?
C94B C93B C99B 117.1(12) . . ?
C98B C93B C99B 116.5(12) . . ?
C93B C94B H94B 121.6 . . ?
C93B C94B C95B 116.7(10) . . ?
C95B C94B H94B 121.6 . . ?
C94B C95B H95B 120.2 . . ?
C96B C95B C94B 119.6(12) . . ?
C96B C95B H95B 120.2 . . ?
C95B C96B H96B 119.1 . . ?
C95B C96B C97B 121.7(15) . . ?
C97B C96B H96B 119.1 . . ?
C96B C97B H97B 119.6 . . ?
C98B C97B C96B 120.8(15) . . ?
C98B C97B H97B 119.6 . . ?
C93B C98B H98B 122.6 . . ?
C97B C98B C93B 114.8(14) . . ?
C97B C98B H98B 122.6 . . ?
C93B C99B H99A 109.5 . . ?
C93B C99B H99B 109.5 . . ?
C93B C99B H99C 109.5 . . ?
H99A C99B H99B 109.5 . . ?
H99A C99B H99C 109.5 . . ?
H99B C99B H99C 109.5 . . ?
C101 C100 C106 124.8(12) . . ?
C105 C100 C101 119.2(12) . . ?
C105 C100 C106 115.8(12) . . ?
C100 C101 H79 119.9 . . ?
C100 C101 C102 120.1(12) . . ?
C102 C101 H79 119.9 . . ?
C101 C102 H80 118.3 . . ?
C103 C102 C101 123.5(12) . . ?
C103 C102 H80 118.3 . . ?
C102 C103 H81 125.1 . . ?
C102 C103 C104 109.9(13) . . ?
C104 C103 H81 125.1 . . ?
C103 C104 H82 115.7 . . ?
C105 C104 C103 128.6(14) . . ?
C105 C104 H82 115.7 . . ?
C100 C105 C104 117.4(13) . . ?
C100 C105 H83 121.3 . . ?
C104 C105 H83 121.3 . . ?
C100 C106 H84 109.5 . . ?
C100 C106 H85 109.5 . . ?
C100 C106 H86 109.5 . . ?
H84 C106 H85 109.5 . . ?
H84 C106 H86 109.5 . . ?
H85 C106 H86 109.5 . . ?
C01A C00A C05A 119.8(15) . . ?
C01A C00A C06A 119.6(15) . . ?
C05A C00A C06A 120.7(14) . . ?
C00A C01A H87 118.6 . . ?
C00A C01A C02A 122.8(16) . . ?
C02A C01A H87 118.6 . . ?
C01A C02A H88 119.0 . . ?
C03A C02A C01A 121.9(16) . . ?
C03A C02A H88 119.0 . . ?
C02A C03A H89 123.7 . . ?
C02A C03A C04A 112.6(17) . . ?
C04A C03A H89 123.7 . . ?
C03A C04A H90 116.1 . . ?
C03A C04A C05A 127.9(18) . . ?
C05A C04A H90 116.1 . . ?
C00A C05A C04A 114.6(15) . . ?
C00A C05A H91 122.7 . . ?
C04A C05A H91 122.7 . . ?
C00A C06A H92 109.5 . . ?
C00A C06A H93 109.5 . . ?
C00A C06A H94 109.5 . . ?
H92 C06A H93 109.5 . . ?
H92 C06A H94 109.5 . . ?
H93 C06A H94 109.5 . . ?
C01B C00B C05B 122.0(11) . . ?
C01B C00B C06B 120(2) . . ?
C05B C00B C06B 118(2) . . ?
C00B C01B H95 121.2 . . ?
C00B C01B C02B 117.7(19) . . ?
C02B C01B H95 121.2 . . ?
C01B C02B H96 117.0 . . ?
C03B C02B C01B 126(2) . . ?
C03B C02B H96 117.0 . . ?
C02B C03B H97 124.2 . . ?
C02B C03B C04B 111.5(18) . . ?
C04B C03B H97 124.2 . . ?
C03B C04B H98 116.5 . . ?
C05B C04B C03B 127(2) . . ?
C05B C04B H98 116.5 . . ?
C00B C05B H99 122.0 . . ?
C04B C05B C00B 116(2) . . ?
C04B C05B H99 122.0 . . ?
C00B C06B H100 109.5 . . ?
C00B C06B H101 109.5 . . ?
C00B C06B H102 109.5 . . ?
H100 C06B H101 109.5 . . ?
H100 C06B H102 109.5 . . ?
H101 C06B H102 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C5 C6 C1 -5.6(10) . . . . ?
C4 C5A C6A C1A 3.0(10) . . . . ?
C4 C10 C11 C12 -9.4(4) . . . . ?
C4 C10 C11 C16 171.7(3) . . . . ?
C4 C10 C23 C18 -172.8(2) . . . . ?
C4 C10 C23 C22 6.9(4) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C1 C2 C3 C8 -179.3(13) . . . . ?
C2 C1 C6 C5 1.8(12) . . . . ?
C3 C4 C5 C6 9.2(13) . . . . ?
C3 C4 C5 C9 178.2(15) . . . . ?
C3 C4 C10 C11 -88.6(13) . . . . ?
C3 C4 C10 C23 90.8(13) . . . . ?
C5 C4 C3 C2 -9(2) . . . . ?
C5 C4 C3 C8 176.4(13) . . . . ?
C5 C4 C10 C11 90.9(4) . . . . ?
C5 C4 C10 C23 -89.8(4) . . . . ?
C6 C1 C2 C3 -2.3(17) . . . . ?
C7 C1 C2 C3 -178.8(14) . . . . ?
C7 C1 C6 C5 178.3(8) . . . . ?
C9 C5 C6 C1 -174.6(11) . . . . ?
C1A C2A C3A C4 -2(2) . . . . ?
C1A C2A C3A C8A -176.2(13) . . . . ?
C2A C1A C6A C5A -0.5(13) . . . . ?
C3A C4 C5A C6A -5.2(14) . . . . ?
C3A C4 C5A C9A -177.5(16) . . . . ?
C3A C4 C10 C11 -90.8(12) . . . . ?
C3A C4 C10 C23 88.5(12) . . . . ?
C5A C4 C3A C2A 5(2) . . . . ?
C5A C4 C3A C8A 179.1(11) . . . . ?
C5A C4 C10 C11 90.9(4) . . . . ?
C5A C4 C10 C23 -89.8(4) . . . . ?
C6A C1A C2A C3A -0.1(17) . . . . ?
C7A C1A C2A C3A -176.7(14) . . . . ?
C7A C1A C6A C5A 176.1(8) . . . . ?
C9A C5A C6A C1A 175.5(12) . . . . ?
C10 C4 C3 C2 170.6(12) . . . . ?
C10 C4 C3 C8 -4(2) . . . . ?
C10 C4 C5 C6 -170.2(5) . . . . ?
C10 C4 C5 C9 -1.2(10) . . . . ?
C10 C4 C3A C2A -173.4(13) . . . . ?
C10 C4 C3A C8A 1(2) . . . . ?
C10 C4 C5A C6A 173.0(5) . . . . ?
C10 C4 C5A C9A 0.7(12) . . . . ?
C10 C11 C12 C13 -174.2(3) . . . . ?
C10 C11 C16 C15 172.7(3) . . . . ?
C10 C11 C16 C17 -3.3(4) . . . . ?
C11 C10 C23 C18 6.5(4) . . . . ?
C11 C10 C23 C22 -173.8(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C16 C17 C18 15.3(4) . . . . ?
C11 C16 C17 C32 -167.3(3) . . . . ?
C12 C11 C16 C15 -6.2(4) . . . . ?
C12 C11 C16 C17 177.8(3) . . . . ?
C12 C13 C14 C15 -3.2(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 C11 3.2(5) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C15 C16 C17 C18 -160.5(3) . . . . ?
C15 C16 C17 C32 16.9(4) . . . . ?
C16 C11 C12 C13 4.7(5) . . . . ?
C16 C17 C18 C19 163.0(2) . . . . ?
C16 C17 C18 C23 -16.6(4) . . . . ?
C16 C17 C32 C31 -143.6(3) . . . . ?
C16 C17 C32 C33 44.2(4) . . . . ?
C17 C18 C19 C20 175.6(3) . . . . ?
C17 C18 C19 C24 -7.9(4) . . . . ?
C17 C18 C23 C10 5.6(4) . . . . ?
C17 C18 C23 C22 -174.1(2) . . . . ?
C17 C32 C33 C34 8.9(4) . . . . ?
C17 C32 C33 C40 -179.2(2) . . . . ?
C18 C17 C32 C31 33.8(3) . . . . ?
C18 C17 C32 C33 -138.3(3) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C24 C25 -175.4(2) . . . . ?
C18 C19 C24 C31 10.5(4) . . . . ?
C19 C18 C23 C10 -173.9(2) . . . . ?
C19 C18 C23 C22 6.3(4) . . . . ?
C19 C20 C21 C22 2.7(5) . . . . ?
C19 C24 C25 C26 -119.9(3) . . . . ?
C19 C24 C25 C30 58.6(4) . . . . ?
C19 C24 C31 C32 9.7(4) . . . . ?
C19 C24 C31 C52 -178.7(2) . . . . ?
C20 C19 C24 C25 0.9(4) . . . . ?
C20 C19 C24 C31 -173.2(3) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C22 C23 C10 176.8(3) . . . . ?
C21 C22 C23 C18 -3.4(4) . . . . ?
C23 C10 C11 C12 171.2(3) . . . . ?
C23 C10 C11 C16 -7.6(4) . . . . ?
C23 C18 C19 C20 -4.8(4) . . . . ?
C23 C18 C19 C24 171.7(2) . . . . ?
C24 C19 C20 C21 -176.0(3) . . . . ?
C24 C25 C26 C27 178.5(3) . . . . ?
C24 C25 C30 C29 -178.4(3) . . . . ?
C24 C31 C32 C17 -31.9(3) . . . . ?
C24 C31 C32 C33 140.8(3) . . . . ?
C24 C31 C52 C51 47.0(4) . . . . ?
C24 C31 C52 C53 -137.1(3) . . . . ?
C25 C24 C31 C32 -164.2(2) . . . . ?
C25 C24 C31 C52 7.4(4) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C30 C25 C26 C27 0.0(4) . . . . ?
C31 C24 C25 C26 54.1(4) . . . . ?
C31 C24 C25 C30 -127.5(3) . . . . ?
C31 C32 C33 C34 -163.0(2) . . . . ?
C31 C32 C33 C40 8.9(4) . . . . ?
C31 C52 C53 C40 -15.6(4) . . . . ?
C31 C52 C53 C44 163.6(2) . . . . ?
C32 C17 C18 C19 -14.5(4) . . . . ?
C32 C17 C18 C23 165.9(2) . . . . ?
C32 C31 C52 C51 -141.2(3) . . . . ?
C32 C31 C52 C53 34.8(3) . . . . ?
C32 C33 C34 C35 58.3(4) . . . . ?
C32 C33 C34 C39 -121.3(3) . . . . ?
C32 C33 C40 C41 -172.5(3) . . . . ?
C32 C33 C40 C53 11.1(4) . . . . ?
C33 C34 C35 C36 -178.4(3) . . . . ?
C33 C34 C39 C38 177.1(3) . . . . ?
C33 C40 C41 C42 -174.5(3) . . . . ?
C33 C40 C53 C44 173.2(2) . . . . ?
C33 C40 C53 C52 -7.5(4) . . . . ?
C34 C33 C40 C41 -0.5(4) . . . . ?
C34 C33 C40 C53 -176.9(2) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C35 C34 C39 C38 -2.5(5) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C37 C38 C39 C34 2.1(5) . . . . ?
C39 C34 C35 C36 1.2(5) . . . . ?
C40 C33 C34 C35 -113.7(3) . . . . ?
C40 C33 C34 C39 66.7(4) . . . . ?
C40 C41 C42 C43 0.9(5) . . . . ?
C41 C40 C53 C44 -3.4(4) . . . . ?
C41 C40 C53 C52 175.9(2) . . . . ?
C41 C42 C43 C44 -2.3(4) . . . . ?
C42 C43 C44 C45 178.1(3) . . . . ?
C42 C43 C44 C53 0.8(4) . . . . ?
C43 C44 C45 C46 -163.5(3) . . . . ?
C43 C44 C45 C62 14.8(4) . . . . ?
C43 C44 C53 C40 2.1(4) . . . . ?
C43 C44 C53 C52 -177.2(2) . . . . ?
C44 C45 C46 C47 161.1(3) . . . . ?
C44 C45 C46 C51 -18.3(4) . . . . ?
C44 C45 C62 C61 -143.0(3) . . . . ?
C44 C45 C62 C63 46.8(4) . . . . ?
C45 C44 C53 C40 -175.4(2) . . . . ?
C45 C44 C53 C52 5.4(4) . . . . ?
C45 C46 C47 C48 177.7(3) . . . . ?
C45 C46 C47 C54 -5.6(4) . . . . ?
C45 C46 C51 C50 -179.4(3) . . . . ?
C45 C46 C51 C52 3.6(4) . . . . ?
C45 C62 C63 C64 1.7(5) . . . . ?
C45 C62 C63 C70 176.6(3) . . . . ?
C46 C45 C62 C61 35.3(4) . . . . ?
C46 C45 C62 C63 -134.8(3) . . . . ?
C46 C47 C48 C49 2.7(5) . . . . ?
C46 C47 C54 C55 -177.1(3) . . . . ?
C46 C47 C54 C61 10.3(4) . . . . ?
C46 C51 C52 C31 -168.4(2) . . . . ?
C46 C51 C52 C53 15.7(4) . . . . ?
C47 C46 C51 C50 1.2(4) . . . . ?
C47 C46 C51 C52 -175.8(3) . . . . ?
C47 C48 C49 C50 -0.8(5) . . . . ?
C47 C54 C55 C56 -112.6(4) . . . . ?
C47 C54 C55 C60 61.5(5) . . . . ?
C47 C54 C55 C56A -117.4(7) . . . . ?
C47 C54 C55 C60A 66.4(7) . . . . ?
C47 C54 C61 C62 8.7(4) . . . . ?
C47 C54 C61 C82 179.1(3) . . . . ?
C48 C47 C54 C55 -0.6(5) . . . . ?
C48 C47 C54 C61 -173.2(3) . . . . ?
C48 C49 C50 C51 -0.9(5) . . . . ?
C49 C50 C51 C46 0.7(4) . . . . ?
C49 C50 C51 C52 177.6(3) . . . . ?
C50 C51 C52 C31 14.7(4) . . . . ?
C50 C51 C52 C53 -161.2(3) . . . . ?
C51 C46 C47 C48 -2.8(4) . . . . ?
C51 C46 C47 C54 173.8(3) . . . . ?
C51 C52 C53 C40 160.5(2) . . . . ?
C51 C52 C53 C44 -20.2(4) . . . . ?
C52 C31 C32 C17 155.8(2) . . . . ?
C52 C31 C32 C33 -31.5(3) . . . . ?
C53 C40 C41 C42 1.9(4) . . . . ?
C53 C44 C45 C46 13.8(4) . . . . ?
C53 C44 C45 C62 -167.9(2) . . . . ?
C54 C47 C48 C49 -173.9(3) . . . . ?
C54 C55 C56 C57 174.4(4) . . . . ?
C54 C55 C60 C59 -173.8(4) . . . . ?
C54 C55 C56A C57A -176.3(7) . . . . ?
C54 C55 C60A C59A 174.8(8) . . . . ?
C54 C61 C62 C45 -31.4(4) . . . . ?
C54 C61 C62 C63 139.4(3) . . . . ?
C54 C61 C82 C81 45.8(5) . . . . ?
C54 C61 C82 C83 -134.7(3) . . . . ?
C55 C54 C61 C62 -163.6(3) . . . . ?
C55 C54 C61 C82 6.8(5) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56A C57A C58A 1.0(14) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C56A C55 C60A C59A -1.6(13) . . . . ?
C56A C57A C58A C59A -0.2(14) . . . . ?
C57A C58A C59A C60A -1.6(14) . . . . ?
C58A C59A C60A C55 2.4(14) . . . . ?
C60A C55 C56A C57A -0.2(13) . . . . ?
C61 C54 C55 C56 59.8(5) . . . . ?
C61 C54 C55 C60 -126.1(4) . . . . ?
C61 C54 C55 C56A 55.0(8) . . . . ?
C61 C54 C55 C60A -121.2(7) . . . . ?
C61 C62 C63 C64 -168.2(3) . . . . ?
C61 C62 C63 C70 6.7(4) . . . . ?
C61 C82 C83 C70 -15.5(4) . . . . ?
C61 C82 C83 C74 164.7(3) . . . . ?
C62 C45 C46 C47 -17.4(4) . . . . ?
C62 C45 C46 C51 163.2(2) . . . . ?
C62 C61 C82 C81 -143.4(3) . . . . ?
C62 C61 C82 C83 36.1(4) . . . . ?
C62 C63 C64 C65 52.2(4) . . . . ?
C62 C63 C64 C69 -127.1(3) . . . . ?
C62 C63 C70 C71 -168.1(3) . . . . ?
C62 C63 C70 C83 14.5(4) . . . . ?
C63 C64 C65 C66 -177.5(3) . . . . ?
C63 C64 C69 C68 178.0(3) . . . . ?
C63 C70 C71 C72 -176.1(3) . . . . ?
C63 C70 C83 C74 170.1(3) . . . . ?
C63 C70 C83 C82 -9.8(4) . . . . ?
C64 C63 C70 C71 7.0(5) . . . . ?
C64 C63 C70 C83 -170.4(3) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C65 C64 C69 C68 -1.3(4) . . . . ?
C65 C66 C67 C68 -1.3(5) . . . . ?
C66 C67 C68 C69 1.9(5) . . . . ?
C67 C68 C69 C64 -0.5(5) . . . . ?
C69 C64 C65 C66 1.9(4) . . . . ?
C70 C63 C64 C65 -122.8(3) . . . . ?
C70 C63 C64 C69 57.9(4) . . . . ?
C70 C71 C72 C73 3.5(6) . . . . ?
C71 C70 C83 C74 -7.5(4) . . . . ?
C71 C70 C83 C82 172.7(3) . . . . ?
C71 C72 C73 C74 -2.0(6) . . . . ?
C72 C73 C74 C75 177.0(3) . . . . ?
C72 C73 C74 C83 -4.2(5) . . . . ?
C73 C74 C75 C76 -177.6(3) . . . . ?
C73 C74 C75 C84 -1.0(5) . . . . ?
C73 C74 C83 C70 8.9(4) . . . . ?
C73 C74 C83 C82 -171.3(3) . . . . ?
C74 C75 C76 C77 172.1(3) . . . . ?
C74 C75 C76 C81 -6.6(5) . . . . ?
C74 C75 C84 C85 -92.5(6) . . . . ?
C74 C75 C84 C89 101.0(4) . . . . ?
C74 C75 C84 C85A -72.6(7) . . . . ?
C74 C75 C84 C89A 101.0(4) . . . . ?
C75 C74 C83 C70 -172.2(3) . . . . ?
C75 C74 C83 C82 7.6(5) . . . . ?
C75 C76 C77 C78 -176.2(4) . . . . ?
C75 C76 C81 C80 175.0(3) . . . . ?
C75 C76 C81 C82 -1.5(5) . . . . ?
C75 C84 C85 C86 -171.2(6) . . . . ?
C75 C84 C85 C90 6.7(11) . . . . ?
C75 C84 C89 C88 179.5(8) . . . . ?
C75 C84 C89 C92 -18.7(7) . . . . ?
C75 C84 C85A C86A -175.9(8) . . . . ?
C75 C84 C85A C90A 8.7(13) . . . . ?
C75 C84 C89A C88A 168.0(7) . . . . ?
C75 C84 C89A C92A 15.1(8) . . . . ?
C76 C75 C84 C85 84.1(6) . . . . ?
C76 C75 C84 C89 -82.5(4) . . . . ?
C76 C75 C84 C85A 104.0(7) . . . . ?
C76 C75 C84 C89A -82.5(4) . . . . ?
C76 C77 C78 C79 0.3(7) . . . . ?
C76 C81 C82 C61 -167.8(3) . . . . ?
C76 C81 C82 C83 12.7(5) . . . . ?
C77 C76 C81 C80 -3.7(5) . . . . ?
C77 C76 C81 C82 179.7(3) . . . . ?
C77 C78 C79 C80 -2.1(7) . . . . ?
C78 C79 C80 C81 0.9(6) . . . . ?
C79 C80 C81 C76 2.1(6) . . . . ?
C79 C80 C81 C82 178.5(4) . . . . ?
C80 C81 C82 C61 15.7(5) . . . . ?
C80 C81 C82 C83 -163.7(3) . . . . ?
C81 C76 C77 C78 2.6(6) . . . . ?
C81 C82 C83 C70 164.1(3) . . . . ?
C81 C82 C83 C74 -15.8(5) . . . . ?
C82 C61 C62 C45 157.4(3) . . . . ?
C82 C61 C62 C63 -31.8(4) . . . . ?
C83 C70 C71 C72 1.3(5) . . . . ?
C83 C74 C75 C76 3.7(5) . . . . ?
C83 C74 C75 C84 -179.8(3) . . . . ?
C84 C75 C76 C77 -4.5(5) . . . . ?
C84 C75 C76 C81 176.8(3) . . . . ?
C84 C85 C86 C87 -7.2(16) . . . . ?
C84 C85A C86A C87A 7.9(19) . . . . ?
C85 C84 C89 C88 12.6(11) . . . . ?
C85 C84 C89 C92 174.5(7) . . . . ?
C85 C86 C87 C88 11(2) . . . . ?
C85 C86 C87 C91 -174.1(13) . . . . ?
C86 C87 C88 C89 -3(2) . . . . ?
C87 C88 C89 C84 -8.6(17) . . . . ?
C87 C88 C89 C92 -170.4(13) . . . . ?
C89 C84 C85 C86 -4.3(11) . . . . ?
C89 C84 C85 C90 173.6(7) . . . . ?
C90 C85 C86 C87 175.0(13) . . . . ?
C91 C87 C88 C89 -178.4(13) . . . . ?
C85A C84 C89A C88A -18.2(11) . . . . ?
C85A C84 C89A C92A -171.1(8) . . . . ?
C85A C86A C87A C88A -16(3) . . . . ?
C85A C86A C87A C91A 164.8(14) . . . . ?
C86A C87A C88A C89A 7(3) . . . . ?
C87A C88A C89A C84 10.1(18) . . . . ?
C87A C88A C89A C92A 163.2(15) . . . . ?
C89A C84 C85A C86A 10.3(13) . . . . ?
C89A C84 C85A C90A -165.1(8) . . . . ?
C90A C85A C86A C87A -176.7(16) . . . . ?
C91A C87A C88A C89A -173.8(15) . . . . ?
C93 C94 C95 C96 3.6(18) . . . . ?
C94 C93 C98 C97 -1.6(15) . . . . ?
C94 C95 C96 C97 0.9(13) . . . . ?
C95 C96 C97 C98 -5.5(12) . . . . ?
C96 C97 C98 C93 6.0(13) . . . . ?
C98 C93 C94 C95 -3.2(18) . . . . ?
C99 C93 C94 C95 177.0(10) . . . . ?
C99 C93 C98 C97 178.2(8) . . . . ?
C93A C94A C95A C96A 10(3) . . . . ?
C94A C93A C98A C97A -2(2) . . . . ?
C94A C95A C96A C97A -4(2) . . . . ?
C95A C96A C97A C98A -4(2) . . . . ?
C96A C97A C98A C93A 7(2) . . . . ?
C98A C93A C94A C95A -6(3) . . . . ?
C99A C93A C94A C95A 171.0(16) . . . . ?
C99A C93A C98A C97A -179.5(14) . . . . ?
C93B C94B C95B C96B 0.00(3) . . . . ?
C94B C93B C98B C97B 0.01(7) . . . . ?
C94B C95B C96B C97B 0.00(7) . . . . ?
C95B C96B C97B C98B 0.01(9) . . . . ?
C96B C97B C98B C93B -0.01(9) . . . . ?
C98B C93B C94B C95B 0.00(3) . . . . ?
C99B C93B C94B C95B 180.00(3) . . . . ?
C99B C93B C98B C97B -179.99(5) . . . . ?
C100 C101 C102 C103 -11(2) . . . . ?
C101 C100 C105 C104 8(3) . . . . ?
C101 C102 C103 C104 10(2) . . . . ?
C102 C103 C104 C105 0(3) . . . . ?
C103 C104 C105 C100 -9(3) . . . . ?
C105 C100 C101 C102 1(3) . . . . ?
C106 C100 C101 C102 -173.0(15) . . . . ?
C106 C100 C105 C104 -177.8(16) . . . . ?
C00A C01A C02A C03A 9(3) . . . . ?
C01A C00A C05A C04A 2(2) . . . . ?
C01A C02A C03A C04A -7(3) . . . . ?
C02A C03A C04A C05A 4(3) . . . . ?
C03A C04A C05A C00A -2(3) . . . . ?
C05A C00A C01A C02A -6(3) . . . . ?
C06A C00A C01A C02A 174.1(16) . . . . ?
C06A C00A C05A C04A -177.5(16) . . . . ?
C00B C01B C02B C03B 0.00(3) . . . . ?
C01B C00B C05B C04B 0.00(7) . . . . ?
C01B C02B C03B C04B 0.00(7) . . . . ?
C02B C03B C04B C05B 0.00(10) . . . . ?
C03B C04B C05B C00B 0.00(10) . . . . ?
C05B C00B C01B C02B 0.00(3) . . . . ?
C06B C00B C01B C02B 180.00(3) . . . . ?
C06B C00B C05B C04B 180.00(5) . . . . ?

loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
_diffrn_refln_intensity_net
_diffrn_refln_intensity_u
-1 0 0 9.04 0.34
1 0 0 9.04 0.35
-2 0 0 2.3 0.19
-3 0 0 5.01 0.33
-4 0 0 27.98 1.09
-4 0 0 28.59 1.07
4 0 0 26.73 1.05
4 0 0 26.26 1.1
-5 0 0 21.08 0.87
5 0 0 20.03 0.9
-6 0 0 2.03 0.25
-6 0 0 3.48 0.32
-6 0 0 1.92 0.28
6 0 0 3.05 0.24
6 0 0 2.84 0.24
6 0 0 3.8 0.44
-7 0 0 2.93 0.31
-7 0 0 2.7 0.36
7 0 0 3.38 0.28
7 0 0 2.36 0.32
7 0 0 2.93 0.26
-8 0 0 -0.02 0.42
-8 0 0 0.13 0.33
8 0 0 0.55 0.31
8 0 0 0.28 0.22
8 0 0 0.7 0.26
-9 0 0 13.8 0.75
-9 0 0 14.63 0.82
9 0 0 13.99 0.68
9 0 0 14.44 0.7
9 0 0 14.2 0.84
9 0 0 14.26 0.94
-10 0 0 1.62 0.48
-10 0 0 1.24 0.39
10 0 0 2.02 0.31
10 0 0 1.11 0.29
10 0 0 1.33 0.41
10 0 0 1.91 0.58
-11 0 0 8.6 0.69
-11 0 0 8.16 0.81
-11 0 0 8.17 0.82
11 0 0 8.79 0.97
11 0 0 5.99 0.72
11 0 0 8.25 0.58
11 0 0 6.96 0.54
-12 0 0 -0.14 0.4
-12 0 0 0.5 0.63
-12 0 0 -0.12 0.33
12 0 0 0.16 0.26
12 0 0 0.15 0.6
12 0 0 -0.23 0.29
-13 0 0 3.92 0.44
-13 0 0 4.47 0.54
13 0 0 2.83 0.32
13 0 0 4.58 0.43
-14 0 0 0.23 0.36
-14 0 0 0.12 0.26
14 0 0 0.35 0.25
14 0 0 0.34 0.19
-15 0 0 -0.01 0.22
15 0 0 -0.09 0.16
15 -1 0 0.23 0.18
-15 1 0 -0.13 0.2
14 -1 0 0.06 0.21
14 -1 0 0.19 0.22
-14 1 0 -0.04 0.29
-14 1 0 -0.2 0.35
13 -1 0 2.07 0.27
13 -1 0 2.88 0.35
-13 1 0 2.2 0.36
-13 1 0 2.32 0.46
12 -1 0 7.44 0.84
12 -1 0 8.39 0.57
12 -1 0 8.05 0.52
-12 1 0 5.47 0.58
-12 1 0 5.22 0.76
-12 1 0 8.01 0.65
11 -1 0 0.18 0.5
11 -1 0 0.81 0.3
11 -1 0 0.61 0.28
11 -1 0 0.03 0.4
-11 1 0 0.15 0.37
-11 1 0 0.51 0.48
10 -1 0 7.38 0.51
10 -1 0 7.9 0.52
10 -1 0 6.26 0.72
10 -1 0 6.55 0.72
-10 1 0 6.54 0.59
-10 1 0 6.76 0.72
9 -1 0 0.32 0.32
9 -1 0 0.38 0.23
9 -1 0 0.47 0.45
9 -1 0 0.31 0.26
-9 1 0 -0.43 0.28
-9 1 0 -0.53 0.35
8 -1 0 1.8 0.38
8 -1 0 1.86 0.47
8 -1 0 1.67 0.25
-8 1 0 0.92 0.35
7 -1 0 9.03 0.48
7 -1 0 8.66 0.61
7 -1 0 9.42 0.68
7 -1 0 8.51 0.46
-7 1 0 9.1 0.6
-7 1 0 9.14 0.52
6 -1 0 9.08 0.6
6 -1 0 8.34 0.48
6 -1 0 8.35 0.43
-6 1 0 8.95 0.71
-6 1 0 9.56 0.52
5 -1 0 10.85 0.61
-5 1 0 10.76 0.58
4 -1 0 51.82 1.95
4 -1 0 51.66 2.02
-4 1 0 52.7 1.99
-4 1 0 54.61 1.94
3 -1 0 50.42 2
3 -1 0 53.87 1.98
-3 1 0 54.38 1.94
2 -1 0 14.23 0.58
2 -1 0 12.82 0.59
1 -1 0 177.98 8.72
0 -1 0 3.83 0.16
0 -1 0 4 0.16
0 -1 0 3.82 0.16
0 -1 0 3.8 0.17
-1 -1 0 3.9 0.2
-1 -1 0 4.05 0.16
-2 -1 0 28.18 1.08
-3 -1 0 298.15 11.76
3 1 0 319.38 18.49
-4 -1 0 3.4 0.32
-4 -1 0 3.09 0.32
4 1 0 2.85 0.26
4 1 0 3.48 0.33
-5 -1 0 20.15 0.85
5 1 0 18.99 0.79
5 1 0 19.56 0.86
-6 -1 0 33.9 1.33
6 1 0 31.57 1.25
6 1 0 32.37 1.34
6 1 0 32.62 1.27
-7 -1 0 0.91 0.25
-7 -1 0 0.81 0.25
-7 -1 0 1.01 0.31
7 1 0 1.27 0.22
7 1 0 0.9 0.22
7 1 0 0.69 0.26
-8 -1 0 0.33 0.43
-8 -1 0 -0.08 0.3
-8 -1 0 0.39 0.46
8 1 0 0.47 0.27
8 1 0 0.28 0.22
8 1 0 -0.01 0.24
-9 -1 0 0.99 0.31
-9 -1 0 0.64 0.53
-9 -1 0 0.42 0.35
9 1 0 1.06 0.28
9 1 0 0.94 0.26
9 1 0 0.84 0.34
-10 -1 0 34.77 1.71
-10 -1 0 39.39 1.56
-10 -1 0 38.97 1.63
10 1 0 34.42 1.62
10 1 0 36.49 1.47
10 1 0 37.27 1.5
10 1 0 38.41 1.77
-11 -1 0 6.88 0.6
-11 -1 0 6.45 0.75
-11 -1 0 4.89 0.55
11 1 0 5.96 0.55
11 1 0 6.87 0.81
11 1 0 6.28 0.5
-12 -1 0 2.44 0.46
-12 -1 0 1.9 0.36
-12 -1 0 2.85 0.68
12 1 0 1.48 0.75
12 1 0 2.16 0.31
12 1 0 2.31 0.34
-13 -1 0 -0.02 0.41
-13 -1 0 0.87 0.39
-13 -1 0 -0.07 0.33
13 1 0 0.11 0.29
13 1 0 0.23 0.23
-14 -1 0 -0.18 0.25
-14 -1 0 -0.26 0.33
14 1 0 0.06 0.24
14 1 0 -0.07 0.2
-15 -1 0 0.43 0.2
15 1 0 0.27 0.16
14 -2 0 2.27 0.27
14 -2 0 1.56 0.25
-14 2 0 1.83 0.46
-14 2 0 2.16 0.36
13 -2 0 0.8 0.24
13 -2 0 1.41 0.36
-13 2 0 0.96 0.35
12 -2 0 0.31 0.69
12 -2 0 -0.48 0.49
12 -2 0 0.14 0.27
12 -2 0 0.27 0.28
-12 2 0 -1.34 0.63
-12 2 0 0.08 0.33
-12 2 0 0.14 0.43
11 -2 0 0.62 0.43
11 -2 0 1.34 0.62
11 -2 0 0.88 0.3
11 -2 0 1.45 0.3
-11 2 0 0.28 0.51
-11 2 0 0.91 0.39
10 -2 0 1.38 0.28
10 -2 0 0.88 0.4
10 -2 0 0.92 0.5
10 -2 0 1.56 0.31
-10 2 0 0.46 0.36
-10 2 0 0.64 0.45
9 -2 0 -0.01 0.23
9 -2 0 0.18 0.36
9 -2 0 -0.11 0.43
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_iucr_refine_instructions_details 
;

    szt20230105.res created by SHELXL-2014/7

TITL szt20230105.res in P-1
CELL 1.54178 12.6773 17.7433 18.0024 72.511 77.902 82.932
ZERR 2 0.0003 0.0004 0.0004 0.001 0.001 0.002
LATT 1
SFAC C H
UNIT 211.97 155.97
SIMU 0.002 0.003 2 C1 > C9A
DELU 0.005 0.005 C1 > C9A
EADP C5 C5A
SIMU 0.002 0.003 2 C56 > C60A
DELU 0.005 0.005 C56 > C60A
SIMU 0.002 0.003 2 C85 > C92A
DELU 0.005 0.005 C85 > C92A
EADP C89 C89A
SIMU 0.002 0.003 2 C93 > C99B
DELU 0.005 0.005 C93 > C99B
DFIX 1.395 0.01 C93 C94 C94 C95 C95 C96 C96 C97 C97 C98 C98 C93
DFIX 1.395 0.01 C93B C94B C94B C95B C95B C96B C96B C97B C97B C98B C98B C93B
SADI 0.01 C93 C95 C94 C96 C95 C97 C96 C98 C97 C93
FLAT 0.001 C93B > C99B
SIMU 0.002 0.003 2 C100 > C06B
DELU 0.005 0.005 C100 > C06B
FLAT 0.001 C00B > C06B
EXYZ C5 C5A
EXYZ C89 C89A
SUMP 1 0.001 1 5 1 6 1 7
SUMP 1 0.001 1 8 1 9 1 10
 
L.S. 10
PLAN  6
SIZE 0.12 0.15 0.18
TEMP -173.15
CONF
BOND $H
LIST 4
fmap 2
acta
MORE -1
SHEL 9999 0.84
OMIT -1 -1 1
OMIT -2 2 1
OMIT 0 1 0
OMIT 1 0 0
OMIT -1 1 1
OMIT 1 1 1
OMIT 1 3 0
OMIT 0 1 1
REM <olex2.extras>
REM <HklSrc "%.\\szt20230105.hkl">
REM </olex2.extras>
 
WGHT    0.072100    5.900800
FVAR       0.12623   0.50548   0.52722   0.52382   0.52571   0.30956   0.16415
FVAR       0.48078   0.39212   0.12578
C4    1   -0.194031   -0.020878    0.848079    11.00000    0.03156    0.03313 =
         0.02855   -0.00653    0.00194   -0.00881
SAME 0.02 0.04 C1A > C9A
PART 1
C1    1   -0.365434   -0.105961    0.951799    21.00000    0.04312    0.04549 =
         0.04656   -0.00644    0.01031   -0.01206
C2    1   -0.262857   -0.141134    0.937547    21.00000    0.04511    0.04134 =
         0.04582   -0.00472    0.01011   -0.01098
AFIX  43
H     2   -0.249651   -0.194954    0.965739    21.00000   -1.20000
AFIX   0
C3    1   -0.177052   -0.100978    0.883243    21.00000    0.04389    0.03825 =
         0.04470   -0.00400    0.00822   -0.01003
C5    1   -0.299993    0.011490    0.860817    21.00000    0.03419    0.04716 =
         0.04211   -0.00742    0.00495   -0.00835
C6    1   -0.384184   -0.027149    0.913235    21.00000    0.03774    0.04663 =
         0.04412   -0.00720    0.00702   -0.01013
AFIX  43
HA    2   -0.453251   -0.000565    0.922743    21.00000   -1.20000
AFIX   0
C7    1   -0.453297   -0.152842    1.012619    21.00000    0.04961    0.05125 =
         0.05346   -0.00585    0.01411   -0.01491
AFIX 137
HB    2   -0.492009   -0.120691    1.046798    21.00000   -1.50000
HC    2   -0.420583   -0.201229    1.044904    21.00000   -1.50000
HD    2   -0.504064   -0.166895    0.985448    21.00000   -1.50000
AFIX   0
C8    1   -0.068075   -0.141834    0.869222    21.00000    0.04468    0.03491 =
         0.04609   -0.00297    0.00813   -0.00805
AFIX 137
HE    2   -0.071395   -0.198250    0.897823    21.00000   -1.50000
HF    2   -0.016564   -0.118478    0.888213    21.00000   -1.50000
HG    2   -0.044511   -0.135674    0.812398    21.00000   -1.50000
AFIX   0
C9    1   -0.319024    0.101899    0.823522    21.00000    0.03121    0.04839 =
         0.04403   -0.00734    0.00498   -0.00243
AFIX 137
HH    2   -0.395311    0.118072    0.838703    21.00000   -1.50000
HI    2   -0.299913    0.114293    0.765700    21.00000   -1.50000
HJ    2   -0.273867    0.130432    0.842607    21.00000   -1.50000
AFIX   0
PART 2
C1A   1   -0.354639   -0.126893    0.928871   -21.00000    0.04343    0.04559 =
         0.04685   -0.00562    0.00995   -0.01155
C2A   1   -0.247769   -0.154616    0.917299   -21.00000    0.04483    0.04173 =
         0.04591   -0.00424    0.01018   -0.01043
AFIX  43
HK    2   -0.229434   -0.209713    0.936110   -21.00000   -1.20000
AFIX   0
C3A   1   -0.165188   -0.102321    0.877903   -21.00000    0.04402    0.03816 =
         0.04465   -0.00412    0.00830   -0.01018
C5A   1   -0.299993    0.011490    0.860817   -21.00000    0.03419    0.04716 =
         0.04211   -0.00742    0.00495   -0.00835
C6A   1   -0.378211   -0.046608    0.900954   -21.00000    0.03780    0.04688 =
         0.04432   -0.00716    0.00744   -0.00952
AFIX  43
HL    2   -0.452121   -0.028098    0.908845   -21.00000   -1.20000
AFIX   0
C7A   1   -0.443532   -0.183497    0.975653   -21.00000    0.04938    0.05150 =
         0.05369   -0.00517    0.01240   -0.01515
AFIX 137
HM    2   -0.510066   -0.152756    0.990513   -21.00000   -1.50000
HN    2   -0.420203   -0.218777    1.023575   -21.00000   -1.50000
HO    2   -0.457032   -0.215064    0.942713   -21.00000   -1.50000
AFIX   0
C8A   1   -0.048167   -0.134445    0.861040   -21.00000    0.04472    0.03452 =
         0.04622   -0.00299    0.00835   -0.00674
AFIX 137
HP    2   -0.035384   -0.182160    0.903698   -21.00000   -1.50000
HQ    2    0.000366   -0.094260    0.858006   -21.00000   -1.50000
HR    2   -0.034274   -0.147563    0.810577   -21.00000   -1.50000
AFIX   0
C9A   1   -0.333133    0.094971    0.828142   -21.00000    0.03159    0.04858 =
         0.04426   -0.00745    0.00536   -0.00314
AFIX 137
HS    2   -0.411722    0.100916    0.831434   -21.00000   -1.50000
HT    2   -0.297536    0.113425    0.772623   -21.00000   -1.50000
HU    2   -0.312323    0.126455    0.858495   -21.00000   -1.50000
AFIX   0
PART 0
C10   1   -0.103324    0.028870    0.799394    11.00000    0.02543    0.02379 =
         0.02742   -0.00720    0.00166   -0.00096
C11   1   -0.043805    0.064989    0.835339    11.00000    0.02831    0.02770 =
         0.02784   -0.00798    0.00146   -0.00168
C12   1   -0.077240    0.065502    0.916352    11.00000    0.03223    0.04327 =
         0.02868   -0.00845    0.00425   -0.00788
AFIX  43
HV    2   -0.137220    0.036723    0.947984    11.00000   -1.20000
AFIX   0
C13   1   -0.024968    0.106190    0.948538    11.00000    0.04039    0.05849 =
         0.02858   -0.01799    0.00291   -0.00878
AFIX  43
HW    2   -0.048614    0.105671    1.002365    11.00000   -1.20000
AFIX   0
C14   1    0.064603    0.149541    0.902868    11.00000    0.04037    0.05140 =
         0.03440   -0.02273    0.00056   -0.01127
AFIX  43
HX    2    0.098529    0.180115    0.925228    11.00000   -1.20000
AFIX   0
C15   1    0.102223    0.147450    0.826813    11.00000    0.03103    0.03441 =
         0.03294   -0.01366    0.00148   -0.00856
AFIX  43
HY    2    0.163508    0.175776    0.797119    11.00000   -1.20000
AFIX   0
C16   1    0.051878    0.103870    0.790910    11.00000    0.02895    0.02406 =
         0.02813   -0.00798   -0.00015   -0.00284
C17   1    0.088504    0.101598    0.711330    11.00000    0.02813    0.02039 =
         0.02739   -0.00839    0.00205   -0.00475
C18   1    0.017984    0.078942    0.672379    11.00000    0.02698    0.01647 =
         0.02999   -0.00882    0.00040   -0.00393
C19   1    0.039631    0.096154    0.587116    11.00000    0.02851    0.01939 =
         0.02938   -0.01080    0.00113   -0.00296
C20   1   -0.027843    0.068016    0.551786    11.00000    0.03244    0.02732 =
         0.03072   -0.01446    0.00272   -0.00725
AFIX  43
HZ    2   -0.014169    0.078775    0.495772    11.00000   -1.20000
AFIX   0
C21   1   -0.116005    0.023978    0.596500    11.00000    0.03286    0.03350 =
         0.03910   -0.01945   -0.00061   -0.01081
AFIX  43
H1    2   -0.158913    0.003580    0.570519    11.00000   -1.20000
AFIX   0
C22   1   -0.141084    0.009984    0.676870    11.00000    0.02708    0.02689 =
         0.03809   -0.01375    0.00451   -0.00920
AFIX  43
H2    2   -0.201828   -0.019200    0.706093    11.00000   -1.20000
AFIX   0
C23   1   -0.076570    0.038949    0.717138    11.00000    0.02602    0.01974 =
         0.03144   -0.00885    0.00199   -0.00262
C24   1    0.128016    0.146403    0.541765    11.00000    0.03000    0.01973 =
         0.02825   -0.01019    0.00201   -0.00475
C25   1    0.145088    0.169293    0.453401    11.00000    0.04179    0.02518 =
         0.02980   -0.00810   -0.00260   -0.01786
C26   1    0.243472    0.147718    0.410348    11.00000    0.04835    0.04114 =
         0.03156   -0.01797    0.00917   -0.02656
AFIX  43
H3    2    0.299268    0.119741    0.437735    11.00000   -1.20000
AFIX   0
C27   1    0.260876    0.166476    0.328450    11.00000    0.06885    0.06838 =
         0.03450   -0.02382    0.01097   -0.04294
AFIX  43
H4    2    0.328211    0.151558    0.300079    11.00000   -1.20000
AFIX   0
C28   1    0.180654    0.206630    0.288451    11.00000    0.09335    0.08886 =
         0.02903   -0.01037    0.00348   -0.06047
AFIX  43
H5    2    0.192454    0.219191    0.232324    11.00000   -1.20000
AFIX   0
C29   1    0.082909    0.228888    0.329255    11.00000    0.09117    0.06380 =
         0.04175    0.00196   -0.02741   -0.03675
AFIX  43
H6    2    0.027849    0.256950    0.301135    11.00000   -1.20000
AFIX   0
C30   1    0.064706    0.210259    0.411827    11.00000    0.05676    0.03988 =
         0.04128   -0.00558   -0.00960   -0.02043
AFIX  43
H7    2   -0.002770    0.225606    0.439697    11.00000   -1.20000
AFIX   0
C31   1    0.198633    0.165138    0.580951    11.00000    0.02946    0.01473 =
         0.02854   -0.00935    0.00308   -0.00425
C32   1    0.195410    0.124818    0.665245    11.00000    0.03003    0.01977 =
         0.02546   -0.01149    0.00448   -0.00766
C33   1    0.291023    0.103848    0.692795    11.00000    0.03074    0.02438 =
         0.02685   -0.00886    0.00255   -0.00752
C34   1    0.294905    0.044048    0.771398    11.00000    0.02760    0.04294 =
         0.02920   -0.00478    0.00340   -0.00127
C35   1    0.261800   -0.031530    0.784513    11.00000    0.03413    0.03724 =
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AFIX  43
H8    2    0.239111   -0.044280    0.742926    11.00000   -1.20000
AFIX   0
C36   1    0.261069   -0.088433    0.856346    11.00000    0.04691    0.05270 =
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AFIX  43
H9    2    0.238747   -0.139797    0.863828    11.00000   -1.20000
AFIX   0
C37   1    0.292762   -0.070241    0.916681    11.00000    0.04252    0.07492 =
         0.04988    0.01672    0.01178    0.00276
AFIX  43
H10   2    0.291207   -0.109018    0.966472    11.00000   -1.20000
AFIX   0
C38   1    0.326758    0.003329    0.906133    11.00000    0.03512    0.10953 =
         0.03253   -0.01215   -0.00301    0.01212
AFIX  43
H11   2    0.348255    0.015274    0.948597    11.00000   -1.20000
AFIX   0
C39   1    0.329887    0.061470    0.832165    11.00000    0.03312    0.07368 =
         0.03648   -0.01398    0.00142   -0.00287
AFIX  43
H12   2    0.355643    0.111898    0.824138    11.00000   -1.20000
AFIX   0
C40   1    0.392789    0.131623    0.641387    11.00000    0.03216    0.02115 =
         0.02710   -0.01019    0.00242   -0.00859
C41   1    0.492900    0.105575    0.662246    11.00000    0.03276    0.02991 =
         0.02979   -0.00611   -0.00078   -0.00451
AFIX  43
H13   2    0.497516    0.064615    0.709861    11.00000   -1.20000
AFIX   0
C42   1    0.587566    0.138643    0.614269    11.00000    0.02867    0.03162 =
         0.03840   -0.00978   -0.00080   -0.00535
AFIX  43
H14   2    0.655371    0.119201    0.629535    11.00000   -1.20000
AFIX   0
C43   1    0.583982    0.198371    0.545908    11.00000    0.02801    0.02535 =
         0.03666   -0.01139    0.00494   -0.00717
AFIX  43
H15   2    0.649037    0.221058    0.515433    11.00000   -1.20000
AFIX   0
C44   1    0.484565    0.227089    0.519669    11.00000    0.03021    0.01628 =
         0.03013   -0.01139    0.00325   -0.00618
C45   1    0.476104    0.290633    0.450281    11.00000    0.02980    0.01516 =
         0.03362   -0.01359    0.00423   -0.00776
C46   1    0.372890    0.328232    0.440568    11.00000    0.03316    0.01884 =
         0.03166   -0.01184    0.00202   -0.00509
C47   1    0.363384    0.405620    0.386057    11.00000    0.03360    0.01984 =
         0.03755   -0.00899    0.00642   -0.00183
C48   1    0.261564    0.438948    0.376279    11.00000    0.03929    0.02082 =
         0.04879   -0.00200    0.00348   -0.00201
AFIX  43
H16   2    0.254194    0.489131    0.338745    11.00000   -1.20000
AFIX   0
C49   1    0.168011    0.400567    0.420492    11.00000    0.03189    0.02575 =
         0.05158   -0.00422    0.00112   -0.00094
AFIX  43
H17   2    0.098813    0.425486    0.412858    11.00000   -1.20000
AFIX   0
C50   1    0.175503    0.328248    0.473998    11.00000    0.03084    0.02241 =
         0.04107   -0.00943    0.00267   -0.00764
AFIX  43
H18   2    0.111555    0.303485    0.503888    11.00000   -1.20000
AFIX   0
C51   1    0.277572    0.289618    0.485524    11.00000    0.03159    0.01803 =
         0.03254   -0.01177    0.00052   -0.00539
C52   1    0.288402    0.215843    0.542698    11.00000    0.02948    0.01969 =
         0.02760   -0.01336    0.00372   -0.00598
C53   1    0.387869    0.192010    0.567781    11.00000    0.02851    0.01587 =
         0.03232   -0.01230    0.00300   -0.00760
C54   1    0.460914    0.447505    0.346696    11.00000    0.03602    0.01751 =
         0.03801   -0.00951    0.01087   -0.00636
AFIX  66
C55   1    0.447734    0.530227    0.292894    11.00000    0.03573    0.02232 =
         0.05076   -0.00471    0.01340   -0.00513
SAME 0.02 0.04 C56A > C60A
PART 1
C56   1    0.487630    0.538553    0.212999    41.00000    0.05145    0.01962 =
         0.06048   -0.00047    0.01538    0.00195
AFIX  43
H19   2    0.525899    0.495086    0.196572    41.00000   -1.20000
AFIX  65
C57   1    0.471532    0.610477    0.157139    41.00000    0.05339    0.02014 =
         0.06212   -0.00047    0.01583    0.00062
AFIX  43
H20   2    0.498798    0.616167    0.102535    41.00000   -1.20000
AFIX  65
C58   1    0.415538    0.674075    0.181175    41.00000    0.05332    0.02079 =
         0.06351   -0.00097    0.01574    0.00071
AFIX  43
H21   2    0.404536    0.723232    0.142997    41.00000   -1.20000
AFIX  65
C59   1    0.375642    0.665750    0.261069    41.00000    0.05168    0.02134 =
         0.06386   -0.00236    0.01667    0.00087
AFIX  43
H22   2    0.337373    0.709217    0.277496    41.00000   -1.20000
AFIX  65
C60   1    0.391740    0.593827    0.316929    41.00000    0.04989    0.02044 =
         0.06288   -0.00317    0.01790    0.00018
AFIX  43
H23   2    0.364473    0.588137    0.371534    41.00000   -1.20000
AFIX   0
PART 2
C56A  1    0.489343    0.551337    0.212395   -41.00000    0.05162    0.01948 =
         0.06050   -0.00034    0.01569    0.00222
AFIX  43
H24   2    0.524550    0.511560    0.188720   -41.00000   -1.20000
AFIX   0
C57A  1    0.480990    0.629000    0.165411   -41.00000    0.05354    0.01995 =
         0.06204   -0.00040    0.01587    0.00127
AFIX  43
H25   2    0.509019    0.642098    0.110171   -41.00000   -1.20000
AFIX   0
C58A  1    0.431164    0.687136    0.200278   -41.00000    0.05337    0.02053 =
         0.06344   -0.00094    0.01567    0.00079
AFIX  43
H26   2    0.425116    0.740527    0.168764   -41.00000   -1.20000
AFIX   0
C59A  1    0.390076    0.667878    0.280870   -41.00000    0.05159    0.02146 =
         0.06364   -0.00225    0.01651    0.00094
AFIX  43
H27   2    0.357622    0.708235    0.304615   -41.00000   -1.20000
AFIX   0
C60A  1    0.396315    0.589542    0.326998   -41.00000    0.04980    0.02020 =
         0.06291   -0.00307    0.01749    0.00017
AFIX  43
H28   2    0.365602    0.576231    0.381808   -41.00000   -1.20000
AFIX   0
PART 0
C61   1    0.560128    0.408347    0.352188    11.00000    0.03553    0.01666 =
         0.03297   -0.01191    0.00847   -0.00843
C62   1    0.567382    0.322356    0.387811    11.00000    0.02957    0.01842 =
         0.03258   -0.01026    0.00229   -0.00911
C63   1    0.648332    0.277798    0.353487    11.00000    0.03107    0.01966 =
         0.03375   -0.01087    0.00209   -0.00624
C64   1    0.649544    0.189327    0.376018    11.00000    0.03506    0.01939 =
         0.03107   -0.01057    0.00725   -0.00248
C65   1    0.558583    0.153177    0.374794    11.00000    0.03628    0.02221 =
         0.03457   -0.01213    0.00433   -0.00353
AFIX  43
H29   2    0.497303    0.184777    0.357644    11.00000   -1.20000
AFIX   0
C66   1    0.557092    0.071252    0.398503    11.00000    0.04518    0.02617 =
         0.03992   -0.01739    0.01039   -0.01208
AFIX  43
H30   2    0.494574    0.046997    0.398021    11.00000   -1.20000
AFIX   0
C67   1    0.646008    0.025005    0.422734    11.00000    0.05992    0.01937 =
         0.03468   -0.01094    0.00503   -0.00171
AFIX  43
H31   2    0.644140   -0.031025    0.439963    11.00000   -1.20000
AFIX   0
C68   1    0.737924    0.059975    0.422022    11.00000    0.05108    0.02505 =
         0.03697   -0.01204   -0.00058    0.00694
AFIX  43
H32   2    0.799963    0.028000    0.437233    11.00000   -1.20000
AFIX   0
C69   1    0.739435    0.141874    0.399051    11.00000    0.03643    0.02556 =
         0.04003   -0.01358    0.00264   -0.00229
AFIX  43
H33   2    0.802523    0.165740    0.399069    11.00000   -1.20000
AFIX   0
C70   1    0.731456    0.317156    0.288589    11.00000    0.03150    0.02401 =
         0.03284   -0.01108    0.00194   -0.00523
C71   1    0.803891    0.278062    0.241633    11.00000    0.03854    0.02522 =
         0.04316   -0.01445    0.00635   -0.00157
AFIX  43
H34   2    0.797649    0.223343    0.249175    11.00000   -1.20000
AFIX   0
C72   1    0.886485    0.317376    0.183044    11.00000    0.04503    0.03321 =
         0.04768   -0.01703    0.01501   -0.00049
AFIX  43
H35   2    0.932311    0.289400    0.149863    11.00000   -1.20000
AFIX   0
C73   1    0.902464    0.394398    0.172647    11.00000    0.03624    0.03347 =
         0.03791   -0.00766    0.01015   -0.00199
AFIX  43
H36   2    0.960416    0.419093    0.133665    11.00000   -1.20000
AFIX   0
C74   1    0.832718    0.438356    0.219929    11.00000    0.03156    0.02580 =
         0.02925   -0.00620    0.00132   -0.00350
C75   1    0.848958    0.516997    0.213823    11.00000    0.03552    0.02839 =
         0.02826   -0.00592    0.00061   -0.00754
C76   1    0.779883    0.556465    0.264198    11.00000    0.04687    0.02781 =
         0.02807   -0.00783    0.00549   -0.01407
C77   1    0.801035    0.632691    0.267044    11.00000    0.06739    0.03575 =
         0.04113   -0.01607    0.01810   -0.02939
AFIX  43
H37   2    0.860849    0.658978    0.231809    11.00000   -1.20000
AFIX   0
C78   1    0.737527    0.668211    0.318961    11.00000    0.09190    0.03489 =
         0.05429   -0.02530    0.02706   -0.03824
AFIX  43
H38   2    0.753075    0.719038    0.319537    11.00000   -1.20000
AFIX   0
C79   1    0.648457    0.630403    0.372216    11.00000    0.07866    0.03245 =
         0.04785   -0.02526    0.02697   -0.02585
AFIX  43
H39   2    0.605783    0.655019    0.409609    11.00000   -1.20000
AFIX   0
C80   1    0.623563    0.558611    0.370080    11.00000    0.05444    0.02922 =
         0.03865   -0.01438    0.01635   -0.01674
AFIX  43
H40   2    0.562832    0.533974    0.405705    11.00000   -1.20000
AFIX   0
C81   1    0.686537    0.520177    0.315781    11.00000    0.04081    0.02188 =
         0.03212   -0.00906    0.00680   -0.00982
C82   1    0.663390    0.444565    0.313878    11.00000    0.03611    0.01897 =
         0.02947   -0.00853    0.00461   -0.00545
C83   1    0.741861    0.400541    0.274367    11.00000    0.03038    0.02551 =
         0.02811   -0.00984    0.00240   -0.00533
C84   1    0.942185    0.559077    0.157858    11.00000    0.04154    0.03004 =
         0.02878   -0.00418    0.00493   -0.00816
SAME 0.02 0.04 C85A > C92A
PART 1
C85   1    1.037031    0.558453    0.182756    31.00000    0.05316    0.06184 =
         0.05399    0.00418    0.00274   -0.01761
C86   1    1.118512    0.606380    0.134178    31.00000    0.05468    0.06111 =
         0.05466    0.00389    0.00605   -0.01539
AFIX  43
H41   2    1.181101    0.610700    0.153468    31.00000   -1.20000
AFIX   0
C87   1    1.106576    0.648510    0.055675    31.00000    0.05736    0.06111 =
         0.05288    0.00562    0.00853   -0.01265
C88   1    1.008757    0.652273    0.033744    31.00000    0.05843    0.06013 =
         0.04994    0.00744    0.00784   -0.00782
AFIX  43
H42   2    0.997930    0.682653   -0.017713    31.00000   -1.20000
AFIX   0
C89   1    0.927953    0.612334    0.086067    31.00000    0.05791    0.05945 =
         0.04821    0.00749    0.00600   -0.00512
C90   1    1.052895    0.507526    0.265033    31.00000    0.05307    0.06543 =
         0.05382    0.00353   -0.00341   -0.01942
AFIX 137
H43   2    1.128592    0.506885    0.269876    31.00000   -1.50000
H44   2    1.034096    0.453379    0.272886    31.00000   -1.50000
H45   2    1.006191    0.529593    0.305199    31.00000   -1.50000
AFIX   0
C91   1    1.197336    0.696184   -0.003774    31.00000    0.06139    0.06444 =
         0.05508    0.00535    0.00900   -0.01697
AFIX 137
H46   2    1.224252    0.671422   -0.046603    31.00000   -1.50000
H47   2    1.256502    0.696994    0.023298    31.00000   -1.50000
H48   2    1.169104    0.750523   -0.025907    31.00000   -1.50000
AFIX   0
C92   1    0.823089    0.606700    0.054735    31.00000    0.06167    0.06372 =
         0.05117    0.00836    0.00061   -0.00282
AFIX 137
H49   2    0.823649    0.645120    0.002566    31.00000   -1.50000
H50   2    0.759057    0.618312    0.091767    31.00000   -1.50000
H51   2    0.821256    0.553159    0.050360    31.00000   -1.50000
AFIX   0
PART 2
C85A  1    1.051178    0.539278    0.173474   -31.00000    0.05314    0.06253 =
         0.05443    0.00522    0.00282   -0.01676
C86A  1    1.135646    0.581571    0.124310   -31.00000    0.05487    0.06214 =
         0.05490    0.00549    0.00593   -0.01497
AFIX  43
H52   2    1.207715    0.563924    0.131274   -31.00000   -1.20000
AFIX   0
C87A  1    1.117003    0.649041    0.065246   -31.00000    0.05736    0.06120 =
         0.05302    0.00569    0.00855   -0.01220
C88A  1    1.017610    0.660737    0.044541   -31.00000    0.05855    0.06005 =
         0.04979    0.00709    0.00764   -0.00797
AFIX  43
H53   2    1.006503    0.703658   -0.000268   -31.00000   -1.20000
AFIX   0
C89A  1    0.927953    0.612334    0.086067   -31.00000    0.05791    0.05945 =
         0.04821    0.00749    0.00600   -0.00512
C90A  1    1.075599    0.466882    0.241492   -31.00000    0.05282    0.06523 =
         0.05573    0.00593   -0.00014   -0.01580
AFIX 137
H54   2    1.147414    0.469756    0.252260   -31.00000   -1.50000
H55   2    1.073815    0.418413    0.226468   -31.00000   -1.50000
H56   2    1.021144    0.466302    0.289128   -31.00000   -1.50000
AFIX   0
C91A  1    1.209121    0.706920    0.024548   -31.00000    0.06154    0.06495 =
         0.05494    0.00703    0.01160   -0.01449
AFIX 137
H57   2    1.182635    0.752276   -0.015194   -31.00000   -1.50000
H58   2    1.270940    0.679237   -0.001216   -31.00000   -1.50000
H59   2    1.231586    0.725561    0.064518   -31.00000   -1.50000
AFIX   0
C92A  1    0.815513    0.643573    0.072210   -31.00000    0.05995    0.05972 =
         0.04913    0.00727    0.00100   -0.00224
AFIX 137
H60   2    0.818549    0.674099    0.016592   -31.00000   -1.50000
H61   2    0.785178    0.677792    0.106287   -31.00000   -1.50000
H62   2    0.769722    0.599135    0.084744   -31.00000   -1.50000
AFIX   0
 
SAME 0.02 0.04 C93A > C99A
SAME 0.02 0.04 C93B > C99B
PART 1
C93   1    0.110910    0.680844    0.391070    51.00000    0.04234    0.05450 =
         0.08303   -0.02888    0.00310   -0.00580
C94   1    0.094021    0.602532    0.424916    51.00000    0.04267    0.05390 =
         0.08330   -0.02973    0.00356   -0.00641
AFIX  43
H63   2    0.064523    0.574202    0.397745    51.00000   -1.20000
AFIX   0
C95   1    0.119860    0.563714    0.499349    51.00000    0.04302    0.05473 =
         0.08350   -0.02893    0.00361   -0.00638
AFIX  43
H64   2    0.111562    0.508458    0.520906    51.00000   -1.20000
AFIX   0
C96   1    0.156385    0.603340    0.541128    51.00000    0.04288    0.05541 =
         0.08343   -0.02785    0.00270   -0.00741
AFIX  43
H65   2    0.174648    0.576219    0.591387    51.00000   -1.20000
AFIX   0
C97   1    0.167258    0.686576    0.508866    51.00000    0.04291    0.05481 =
         0.08390   -0.02958    0.00350   -0.00694
AFIX  43
H66   2    0.186738    0.716549    0.539093    51.00000   -1.20000
AFIX   0
C98   1    0.149094    0.722254    0.433677    51.00000    0.04223    0.05433 =
         0.08405   -0.02912    0.00377   -0.00695
AFIX  43
H67   2    0.162786    0.776509    0.409870    51.00000   -1.20000
AFIX   0
C99   1    0.088111    0.718940    0.311337    51.00000    0.04403    0.05660 =
         0.08428   -0.02550    0.00218   -0.00398
AFIX 137
H68   2    0.121194    0.769971    0.289789    51.00000   -1.50000
H69   2    0.009751    0.727499    0.313779    51.00000   -1.50000
H70   2    0.118126    0.684849    0.277072    51.00000   -1.50000
AFIX   0
PART 2
C93A  1    0.142257    0.651972    0.459205    61.00000    0.04283    0.05491 =
         0.08346   -0.02882    0.00326   -0.00619
C94A  1    0.101558    0.598601    0.436968    61.00000    0.04277    0.05409 =
         0.08352   -0.02916    0.00371   -0.00620
AFIX  43
H71   2    0.104022    0.544947    0.468273    61.00000   -1.20000
AFIX   0
C95A  1    0.054244    0.618839    0.367780    61.00000    0.04327    0.05449 =
         0.08388   -0.02875    0.00349   -0.00616
AFIX  43
H72   2    0.016304    0.580482    0.358647    61.00000   -1.20000
AFIX   0
C96A  1    0.061720    0.687930    0.317335    61.00000    0.04258    0.05451 =
         0.08352   -0.02883    0.00278   -0.00623
AFIX  43
H73   2    0.033728    0.699440    0.269859    61.00000   -1.20000
AFIX   0
C97A  1    0.113488    0.747784    0.334158    61.00000    0.04221    0.05382 =
         0.08305   -0.02904    0.00312   -0.00627
AFIX  43
H74   2    0.124279    0.797956    0.296258    61.00000   -1.20000
AFIX   0
C98A  1    0.146483    0.731266    0.404927    61.00000    0.04233    0.05436 =
         0.08335   -0.02932    0.00315   -0.00653
AFIX  43
H75   2    0.172582    0.772105    0.418963    61.00000   -1.20000
AFIX   0
C99A  1    0.177564    0.636887    0.534716    61.00000    0.04444    0.05589 =
         0.08359   -0.02824    0.00269   -0.00634
AFIX 137
H76   2    0.225089    0.677898    0.531168    61.00000   -1.50000
H77   2    0.216966    0.584882    0.547169    61.00000   -1.50000
H78   2    0.114362    0.637744    0.576553    61.00000   -1.50000
AFIX   0
PART 3
C93B  1    0.146090    0.601911    0.489550    71.00000    0.04298    0.05461 =
         0.08355   -0.02920    0.00353   -0.00662
C94B  1    0.090505    0.598522    0.433230    71.00000    0.04281    0.05426 =
         0.08345   -0.02923    0.00354   -0.00624
AFIX  43
H94B  2    0.060943    0.551103    0.435311    71.00000   -1.20000
AFIX   0
C95B  1    0.079485    0.667608    0.373079    71.00000    0.04271    0.05431 =
         0.08354   -0.02894    0.00342   -0.00617
AFIX  43
H95B  2    0.041649    0.668532    0.332474    71.00000   -1.20000
AFIX   0
C96B  1    0.123750    0.735040    0.372470    71.00000    0.04255    0.05452 =
         0.08367   -0.02886    0.00338   -0.00608
AFIX  43
H96B  2    0.115872    0.782207    0.331021    71.00000   -1.20000
AFIX   0
C97B  1    0.179941    0.735797    0.431285    71.00000    0.04265    0.05470 =
         0.08391   -0.02898    0.00339   -0.00657
AFIX  43
H97B  2    0.209443    0.783267    0.429121    71.00000   -1.20000
AFIX   0
C98B  1    0.193025    0.668683    0.492219    71.00000    0.04293    0.05484 =
         0.08388   -0.02895    0.00344   -0.00700
AFIX  43
H98B  2    0.230804    0.667499    0.532934    71.00000   -1.20000
AFIX   0
C99B  1    0.157711    0.531931    0.550967    71.00000    0.04409    0.05632 =
         0.08396   -0.02820    0.00311   -0.00668
AFIX 137
H99A  2    0.103067    0.495883    0.554372    71.00000   -1.50000
H99B  2    0.148150    0.544845    0.601306    71.00000   -1.50000
H99C  2    0.230000    0.506375    0.539952    71.00000   -1.50000
AFIX   0
 
SAME 0.02 0.04 C00A > C06A
SAME 0.02 0.04 C00B > C06B
PART -1
C100  1    0.334566    0.361015    0.132306    81.00000    0.11246    0.11673 =
         0.12117   -0.06846   -0.02733    0.00482
C101  1    0.390487    0.311171    0.091965    81.00000    0.11276    0.11744 =
         0.12130   -0.06887   -0.02766    0.00515
AFIX  43
H79   2    0.366826    0.305875    0.047185    81.00000   -1.20000
AFIX   0
C102  1    0.482900    0.267489    0.115983    81.00000    0.11272    0.11758 =
         0.12096   -0.06912   -0.02779    0.00496
AFIX  43
H80   2    0.513362    0.226485    0.092597    81.00000   -1.20000
AFIX   0
C103  1    0.531505    0.280467    0.170916    81.00000    0.11236    0.11688 =
         0.12025   -0.06897   -0.02759    0.00428
AFIX  43
H81   2    0.599889    0.257215    0.182625    81.00000   -1.20000
AFIX   0
C104  1    0.466218    0.332997    0.207653    81.00000    0.11266    0.11601 =
         0.12022   -0.06898   -0.02754    0.00432
AFIX  43
H82   2    0.493893    0.345344    0.247435    81.00000   -1.20000
AFIX   0
C105  1    0.369480    0.368452    0.194312    81.00000    0.11282    0.11634 =
         0.12054   -0.06868   -0.02718    0.00418
AFIX  43
H83   2    0.327559    0.397723    0.227839    81.00000   -1.20000
AFIX   0
C106  1    0.229964    0.403268    0.117890    81.00000    0.11397    0.11972 =
         0.12593   -0.06378   -0.02682    0.00756
AFIX 137
H84   2    0.203371    0.432786    0.156931    81.00000   -1.50000
H85   2    0.177680    0.364961    0.122682    81.00000   -1.50000
H86   2    0.239261    0.440162    0.064469    81.00000   -1.50000
AFIX   0
PART -2
C00A  1    0.418794    0.444922    0.052150    91.00000    0.11296    0.11722 =
         0.12114   -0.06792   -0.02714    0.00506
C01A  1    0.524873    0.426472    0.047544    91.00000    0.11304    0.11733 =
         0.12119   -0.06787   -0.02688    0.00512
AFIX  43
H87   2    0.571854    0.447945   -0.001059    91.00000   -1.20000
AFIX   0
C02A  1    0.569030    0.377656    0.110240    91.00000    0.11279    0.11705 =
         0.12094   -0.06846   -0.02727    0.00495
AFIX  43
H88   2    0.645385    0.372353    0.105971    91.00000   -1.20000
AFIX   0
C03A  1    0.506174    0.336591    0.178466    91.00000    0.11262    0.11652 =
         0.12075   -0.06865   -0.02756    0.00451
AFIX  43
H89   2    0.534366    0.298256    0.220292    91.00000   -1.20000
AFIX   0
C04A  1    0.396828    0.357018    0.179919    91.00000    0.11265    0.11646 =
         0.12080   -0.06846   -0.02742    0.00429
AFIX  43
H90   2    0.349737    0.332789    0.227504    91.00000   -1.20000
AFIX   0
C05A  1    0.347561    0.408834    0.119984    91.00000    0.11279    0.11702 =
         0.12129   -0.06813   -0.02739    0.00473
AFIX  43
H91   2    0.271374    0.418648    0.125159    91.00000   -1.20000
AFIX   0
C06A  1    0.378103    0.504360   -0.015709    91.00000    0.11498    0.11908 =
         0.12307   -0.06566   -0.02614    0.00592
AFIX 137
H92   2    0.345677    0.551310    0.000545    91.00000   -1.50000
H93   2    0.323567    0.481292   -0.032103    91.00000   -1.50000
H94   2    0.438342    0.519513   -0.060135    91.00000   -1.50000
AFIX   0
PART -3
C00B  1    0.474309    0.360899    0.118338   101.00000    0.11271    0.11688 =
         0.12091   -0.06851   -0.02741    0.00469
C01B  1    0.386356    0.391287    0.086310   101.00000    0.11290    0.11708 =
         0.12136   -0.06804   -0.02725    0.00492
AFIX  43
H95   2    0.319525    0.366948    0.106211   101.00000   -1.20000
AFIX   0
C02B  1    0.396288    0.458337    0.024186   101.00000    0.11318    0.11739 =
         0.12143   -0.06762   -0.02705    0.00516
AFIX  43
H96   2    0.333592    0.479395    0.001918   101.00000   -1.20000
AFIX   0
C03B  1    0.487840    0.497803   -0.008789   101.00000    0.11316    0.11743 =
         0.12138   -0.06761   -0.02700    0.00518
AFIX  43
H97   2    0.492596    0.544481   -0.052129   101.00000   -1.20000
AFIX   0
C04B  1    0.573164    0.461417    0.028724   101.00000    0.11295    0.11717 =
         0.12113   -0.06814   -0.02714    0.00490
AFIX  43
H98   2    0.640156    0.485557    0.009015   101.00000   -1.20000
AFIX   0
C05B  1    0.571297    0.395091    0.090511   101.00000    0.11283    0.11704 =
         0.12100   -0.06828   -0.02719    0.00490
AFIX  43
H99   2    0.633543    0.373566    0.113196   101.00000   -1.20000
AFIX   0
C06B  1    0.468549    0.289016    0.185144   101.00000    0.11282    0.11675 =
         0.12066   -0.06875   -0.02749    0.00442
AFIX  33
H100  2    0.539381    0.275115    0.201079   101.00000   -1.50000
H101  2    0.414662    0.298314    0.229740   101.00000   -1.50000
H102  2    0.447748    0.245495    0.169341   101.00000   -1.50000
AFIX   0
HKLF 4
 
REM  szt20230105.res in P-1
REM R1 =  0.0766 for    9672 Fo > 4sig(Fo)  and  0.1047 for all   13163 data
REM   1392 parameters refined using   1850 restraints
 
END  
     
WGHT      0.0721      5.9010 

REM Highest difference peak  0.437,  deepest hole -0.473,  1-sigma level  0.054
Q1    1   0.1205  0.6136  0.4668  11.00000  0.05    0.44
Q2    1   0.1542  0.5722  0.5284  11.00000  0.05    0.40
Q3    1   0.2360  0.4014  0.1635  11.00000  0.05    0.39
Q4    1   0.1664  0.7289  0.4703  11.00000  0.05    0.38
Q5    1   0.0150  0.6442  0.3280  11.00000  0.05    0.38
Q6    1   0.1794  0.6907  0.4514  11.00000  0.05    0.37

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0766 for 9672 Fo > 4sig(Fo) and 0.1047 for all 83082 data
  REM 1392 parameters refined using n/a restraints
  REM Highest difference peak 0.44, deepest hole -0.47
  REM Mean Shift 0, Max Shift -0.011.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1047
  REM R1_gt = 0.0766
  REM wR_ref = 0.2001
  REM GOOF = 1.045
  REM Shift_max = -0.011
  REM Shift_mean = 0
  REM Reflections_all = 83082
  REM Reflections_gt = 9672
  REM Parameters = 1392
  REM Hole = -0.47
  REM Peak = 0.44
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'