# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022
#######################################################################
#
# 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.
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data_rom167_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2122218'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record
;
2021-11-15 deposited with the CCDC. 2022-04-27 downloaded from the CCDC.
;
_audit_creation_date 2021-10-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C35 H47 N2 O2 P'
_chemical_formula_sum 'C35 H47 N2 O2 P'
_chemical_formula_weight 558.71
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 10.1764(4)
_cell_length_b 16.6491(7)
_cell_length_c 18.7925(8)
_cell_angle_alpha 90
_cell_angle_beta 94.7280(10)
_cell_angle_gamma 90
_cell_volume 3173.1(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 10579
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 63.388
_cell_measurement_theta_min 4.016
_shelx_estimated_absorpt_T_max 0.989
_shelx_estimated_absorpt_T_min 0.943
_exptl_absorpt_coefficient_mu 0.119
_exptl_absorpt_correction_T_max 0.989
_exptl_absorpt_correction_T_min 0.943
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier light
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.170
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1208
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.166
_exptl_crystal_size_min 0.094
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0757
_diffrn_reflns_av_unetI/netI 0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 69450
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.694
_diffrn_reflns_theta_min 2.008
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type 'ApexDuo, Bruker-AXS'
_diffrn_measurement_method '1 deg. \f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 7481
_reflns_number_total 10579
_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, Bruker-AXS'
_computing_data_collection 'Apex2, Bruker-AXS'
_computing_data_reduction 'Saint, Bruker-AXS'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max 0.534
_refine_diff_density_min -0.367
_refine_diff_density_rms 0.057
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.016
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 413
_refine_ls_number_reflns 10579
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0782
_refine_ls_R_factor_gt 0.0472
_refine_ls_restrained_S_all 1.016
_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^)+(0.0506P)^2^+0.9803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1079
_refine_ls_wR_factor_ref 0.1240
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Others
Fixed Sof: C18(0.5) C20A(0.65) H20A(0.65) H20B(0.65) H20C(0.65) C21A(0.65)
H21A(0.65) H21B(0.65) H21C(0.65) C19A(0.65) H19A(0.65) H19B(0.65) H19C(0.65)
C20B(0.35) H20D(0.35) H20E(0.35) H20F(0.35) C19B(0.35) H19D(0.35) H19E(0.35)
H19F(0.35) C21B(0.35) H21D(0.35) H21E(0.35) H21F(0.35) C19(0.5)
3.a Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C24(H24), C26(H26)
3.b Idealised Me refined as rotating group:
C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C17(H17A,
H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C20A(H20A,H20B,H20C),
C21A(H21A,H21B,H21C), C19A(H19A,H19B,H19C), C20B(H20D,H20E,H20F), C19B(H19D,
H19E,H19F), C21B(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary iterative
_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
P1 P 0.44000(3) 0.62179(2) 0.69446(2) 0.01367(8) Uani 1 1 d . . . . .
O1 O 0.38531(9) 0.66540(5) 0.61715(5) 0.01681(19) Uani 1 1 d . . . . .
O2 O 0.28426(9) 0.62833(5) 0.71434(5) 0.01585(18) Uani 1 1 d . . . . .
N1 N 0.55997(11) 0.57414(7) 0.64917(6) 0.0162(2) Uani 1 1 d . . . . .
N2 N 0.46388(11) 0.54496(6) 0.75790(6) 0.0155(2) Uani 1 1 d . . . . .
C1 C 0.51905(13) 0.70725(8) 0.73772(7) 0.0192(3) Uani 1 1 d . . . . .
H1A H 0.583896 0.729464 0.707331 0.029 Uiso 1 1 calc R U . . .
H1B H 0.563646 0.690713 0.783588 0.029 Uiso 1 1 calc R U . . .
H1C H 0.452756 0.748206 0.745834 0.029 Uiso 1 1 calc R U . . .
C2 C 0.62268(13) 0.50852(7) 0.68323(7) 0.0152(2) Uani 1 1 d . . . . .
C3 C 0.72240(14) 0.46021(8) 0.66096(7) 0.0192(3) Uani 1 1 d . . . . .
H3 H 0.754698 0.468044 0.615462 0.023 Uiso 1 1 calc R U . . .
C4 C 0.77448(15) 0.39997(8) 0.70641(8) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.843493 0.366898 0.691895 0.027 Uiso 1 1 calc R U . . .
C5 C 0.72693(14) 0.38777(8) 0.77239(8) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.765277 0.347460 0.803285 0.027 Uiso 1 1 calc R U . . .
C6 C 0.62310(13) 0.43414(8) 0.79400(8) 0.0201(3) Uani 1 1 d . . . . .
H6 H 0.589744 0.425237 0.839085 0.024 Uiso 1 1 calc R U . . .
C7 C 0.56944(12) 0.49339(7) 0.74862(7) 0.0154(2) Uani 1 1 d . . . . .
C8 C 0.47117(12) 0.66007(7) 0.56440(7) 0.0150(2) Uani 1 1 d . . . . .
C9 C 0.57443(13) 0.60656(7) 0.58138(7) 0.0155(2) Uani 1 1 d . . . . .
C10 C 0.67000(13) 0.59382(8) 0.53451(7) 0.0171(2) Uani 1 1 d . . . . .
H10 H 0.741723 0.558576 0.546779 0.021 Uiso 1 1 calc R U . . .
C11 C 0.65965(13) 0.63358(8) 0.46869(7) 0.0174(3) Uani 1 1 d . . . . .
C12 C 0.55440(13) 0.68626(8) 0.45315(7) 0.0169(2) Uani 1 1 d . . . . .
H12 H 0.548117 0.713015 0.408342 0.020 Uiso 1 1 calc R U . . .
C13 C 0.45727(13) 0.70176(7) 0.50040(7) 0.0152(2) Uani 1 1 d . . . . .
C14 C 0.34337(13) 0.76067(8) 0.48373(7) 0.0168(2) Uani 1 1 d . . . . .
C18 C 0.7539(16) 0.6208(8) 0.4137(7) 0.0162(19) Uani 0.5 1 d . . P A 2
C22 C 0.24829(13) 0.57723(7) 0.76721(7) 0.0145(2) Uani 1 1 d . . . . .
C23 C 0.35163(13) 0.52787(7) 0.79385(7) 0.0150(2) Uani 1 1 d . . . . .
C24 C 0.33121(14) 0.47123(8) 0.84551(7) 0.0188(3) Uani 1 1 d . . . . .
H24 H 0.401721 0.438153 0.864417 0.023 Uiso 1 1 calc R U . . .
C25 C 0.20523(14) 0.46314(8) 0.86969(7) 0.0192(3) Uani 1 1 d . . . . .
C26 C 0.10444(13) 0.51360(8) 0.84165(7) 0.0178(3) Uani 1 1 d . . . . .
H26 H 0.019648 0.508176 0.858812 0.021 Uiso 1 1 calc R U . . .
C27 C 0.12196(12) 0.57207(7) 0.78930(7) 0.0149(2) Uani 1 1 d . . . . .
C28 C 0.00996(13) 0.62670(8) 0.75861(7) 0.0171(2) Uani 1 1 d . . . . .
C29 C 0.04870(14) 0.71506(8) 0.77255(8) 0.0230(3) Uani 1 1 d . . . . .
H29A H 0.064074 0.724141 0.824085 0.034 Uiso 1 1 calc R U . . .
H29B H -0.022698 0.750107 0.752908 0.034 Uiso 1 1 calc R U . . .
H29C H 0.129372 0.727160 0.749521 0.034 Uiso 1 1 calc R U . . .
C30 C -0.01519(15) 0.61305(9) 0.67757(8) 0.0241(3) Uani 1 1 d . . . . .
H30A H -0.089709 0.646231 0.658799 0.036 Uiso 1 1 calc R U . . .
H30B H -0.035587 0.556296 0.668305 0.036 Uiso 1 1 calc R U . . .
H30C H 0.063707 0.627955 0.654032 0.036 Uiso 1 1 calc R U . . .
C31 C -0.11889(13) 0.61087(9) 0.79315(8) 0.0225(3) Uani 1 1 d . . . . .
H31A H -0.145437 0.554795 0.785143 0.034 Uiso 1 1 calc R U . . .
H31B H -0.188055 0.646441 0.771815 0.034 Uiso 1 1 calc R U . . .
H31C H -0.105549 0.621242 0.844569 0.034 Uiso 1 1 calc R U . . .
C32 C 0.18424(15) 0.39911(9) 0.92661(8) 0.0251(3) Uani 1 1 d . . . . .
C33 C 0.23501(17) 0.31744(9) 0.90169(9) 0.0307(3) Uani 1 1 d . . . . .
H33A H 0.190878 0.304054 0.854866 0.046 Uiso 1 1 calc R U . . .
H33B H 0.216030 0.275805 0.936247 0.046 Uiso 1 1 calc R U . . .
H33C H 0.330400 0.320543 0.898093 0.046 Uiso 1 1 calc R U . . .
C34 C 0.26149(18) 0.42246(10) 0.99707(8) 0.0335(4) Uani 1 1 d . . . . .
H34A H 0.354775 0.429504 0.989148 0.050 Uiso 1 1 calc R U . . .
H34B H 0.252685 0.379940 1.032428 0.050 Uiso 1 1 calc R U . . .
H34C H 0.226392 0.472851 1.014671 0.050 Uiso 1 1 calc R U . . .
C35 C 0.03884(17) 0.38924(12) 0.93984(12) 0.0444(5) Uani 1 1 d . . . . .
H35A H 0.005493 0.439686 0.958302 0.067 Uiso 1 1 calc R U . . .
H35B H 0.029733 0.346306 0.974766 0.067 Uiso 1 1 calc R U . . .
H35C H -0.011894 0.375400 0.894915 0.067 Uiso 1 1 calc R U . . .
C17 C 0.21141(14) 0.71574(9) 0.48299(8) 0.0226(3) Uani 1 1 d . . . . .
H17A H 0.208514 0.673322 0.446742 0.034 Uiso 1 1 calc R U . . .
H17B H 0.138737 0.753472 0.471765 0.034 Uiso 1 1 calc R U . . .
H17C H 0.202793 0.691755 0.530007 0.034 Uiso 1 1 calc R U . . .
C16 C 0.34832(15) 0.82720(8) 0.54038(8) 0.0221(3) Uani 1 1 d . . . . .
H16A H 0.345415 0.803085 0.587796 0.033 Uiso 1 1 calc R U . . .
H16B H 0.272579 0.863091 0.530873 0.033 Uiso 1 1 calc R U . . .
H16C H 0.430141 0.857926 0.538656 0.033 Uiso 1 1 calc R U . . .
C15 C 0.35083(15) 0.80107(9) 0.41082(8) 0.0252(3) Uani 1 1 d . . . . .
H15A H 0.433672 0.831035 0.410572 0.038 Uiso 1 1 calc R U . . .
H15B H 0.276323 0.838017 0.401905 0.038 Uiso 1 1 calc R U . . .
H15C H 0.347246 0.759955 0.373384 0.038 Uiso 1 1 calc R U . . .
C20A C 0.8935(2) 0.6493(2) 0.44273(15) 0.0384(7) Uani 0.65 1 d . . P A 1
H20A H 0.960250 0.636642 0.409740 0.058 Uiso 0.65 1 calc R U P A 1
H20B H 0.920672 0.627186 0.489982 0.058 Uiso 0.65 1 calc R U P A 1
H20C H 0.884130 0.707747 0.446291 0.058 Uiso 0.65 1 calc R U P A 1
C21A C 0.7242(3) 0.65459(19) 0.34094(13) 0.0363(6) Uani 0.65 1 d . . P A 1
H21A H 0.722938 0.713272 0.344848 0.055 Uiso 0.65 1 calc R U P A 1
H21B H 0.635193 0.635113 0.326277 0.055 Uiso 0.65 1 calc R U P A 1
H21C H 0.784345 0.638684 0.305317 0.055 Uiso 0.65 1 calc R U P A 1
C19A C 0.7693(3) 0.52586(14) 0.40244(15) 0.0382(7) Uani 0.65 1 d . . P A 1
H19A H 0.826249 0.513384 0.364319 0.057 Uiso 0.65 1 calc R U P A 1
H19B H 0.678519 0.509944 0.387498 0.057 Uiso 0.65 1 calc R U P A 1
H19C H 0.800223 0.496436 0.445796 0.057 Uiso 0.65 1 calc R U P A 1
C20B C 0.8305(6) 0.7050(3) 0.4023(3) 0.0432(13) Uani 0.35 1 d . . P A 2
H20D H 0.768966 0.743914 0.378895 0.065 Uiso 0.35 1 calc R U P A 2
H20E H 0.903433 0.695663 0.372311 0.065 Uiso 0.35 1 calc R U P A 2
H20F H 0.865367 0.726078 0.448739 0.065 Uiso 0.35 1 calc R U P A 2
C19B C 0.8857(6) 0.5698(4) 0.4493(3) 0.0523(17) Uani 0.35 1 d . . P A 2
H19D H 0.915932 0.593307 0.495569 0.079 Uiso 0.35 1 calc R U P A 2
H19E H 0.956696 0.572897 0.417133 0.079 Uiso 0.35 1 calc R U P A 2
H19F H 0.861535 0.513501 0.455844 0.079 Uiso 0.35 1 calc R U P A 2
C21B C 0.7091(6) 0.5876(5) 0.3503(3) 0.0510(16) Uani 0.35 1 d . . P A 2
H21D H 0.677086 0.533132 0.358427 0.076 Uiso 0.35 1 calc R U P A 2
H21E H 0.780922 0.585428 0.318733 0.076 Uiso 0.35 1 calc R U P A 2
H21F H 0.636860 0.620337 0.328142 0.076 Uiso 0.35 1 calc R U P A 2
C19 C 0.7740(16) 0.6161(9) 0.4176(6) 0.017(2) Uani 0.5 1 d . . P A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.01375(15) 0.01387(14) 0.01370(15) 0.00202(11) 0.00295(11) 0.00166(12)
O1 0.0165(4) 0.0201(4) 0.0143(4) 0.0039(3) 0.0047(3) 0.0046(4)
O2 0.0136(4) 0.0177(4) 0.0167(4) 0.0054(3) 0.0042(3) 0.0017(3)
N1 0.0169(5) 0.0171(5) 0.0152(5) 0.0032(4) 0.0042(4) 0.0050(4)
N2 0.0147(5) 0.0160(5) 0.0162(5) 0.0048(4) 0.0043(4) 0.0029(4)
C1 0.0174(6) 0.0194(6) 0.0210(6) 0.0005(5) 0.0026(5) -0.0002(5)
C2 0.0156(6) 0.0133(5) 0.0166(6) 0.0011(4) 0.0006(5) 0.0007(4)
C3 0.0212(7) 0.0168(6) 0.0205(6) 0.0007(5) 0.0060(5) 0.0036(5)
C4 0.0233(7) 0.0177(6) 0.0281(7) 0.0027(5) 0.0067(6) 0.0069(5)
C5 0.0214(7) 0.0186(6) 0.0279(7) 0.0073(5) 0.0042(6) 0.0051(5)
C6 0.0179(6) 0.0206(6) 0.0223(7) 0.0060(5) 0.0044(5) 0.0024(5)
C7 0.0128(6) 0.0142(5) 0.0194(6) 0.0017(5) 0.0017(5) 0.0006(4)
C8 0.0151(6) 0.0161(6) 0.0142(6) 0.0004(4) 0.0043(5) 0.0002(5)
C9 0.0175(6) 0.0146(5) 0.0145(6) 0.0009(4) 0.0023(5) 0.0005(5)
C10 0.0173(6) 0.0159(5) 0.0186(6) 0.0007(5) 0.0041(5) 0.0017(5)
C11 0.0195(6) 0.0158(6) 0.0175(6) -0.0015(5) 0.0055(5) -0.0021(5)
C12 0.0198(6) 0.0167(6) 0.0145(6) 0.0003(5) 0.0034(5) -0.0010(5)
C13 0.0156(6) 0.0153(5) 0.0145(6) 0.0003(4) 0.0007(5) -0.0006(5)
C14 0.0174(6) 0.0189(6) 0.0144(6) 0.0012(5) 0.0024(5) 0.0024(5)
C18 0.007(3) 0.013(2) 0.028(3) 0.0013(18) -0.0010(16) 0.006(2)
C22 0.0169(6) 0.0136(5) 0.0132(5) 0.0016(4) 0.0023(5) -0.0008(4)
C23 0.0142(6) 0.0154(5) 0.0157(6) 0.0005(4) 0.0033(5) 0.0005(4)
C24 0.0183(6) 0.0180(6) 0.0204(6) 0.0051(5) 0.0036(5) 0.0031(5)
C25 0.0186(6) 0.0178(6) 0.0218(6) 0.0049(5) 0.0048(5) -0.0004(5)
C26 0.0143(6) 0.0183(6) 0.0212(6) 0.0024(5) 0.0047(5) -0.0016(5)
C27 0.0147(6) 0.0140(5) 0.0159(6) -0.0009(4) 0.0008(5) -0.0008(4)
C28 0.0141(6) 0.0161(6) 0.0208(6) 0.0013(5) 0.0007(5) 0.0006(5)
C29 0.0193(7) 0.0161(6) 0.0335(8) 0.0007(5) 0.0012(6) 0.0015(5)
C30 0.0197(7) 0.0304(7) 0.0217(7) 0.0012(6) -0.0023(5) 0.0006(6)
C31 0.0141(6) 0.0243(7) 0.0295(7) 0.0013(6) 0.0040(5) 0.0004(5)
C32 0.0223(7) 0.0244(7) 0.0296(8) 0.0120(6) 0.0081(6) 0.0008(6)
C33 0.0351(9) 0.0216(7) 0.0354(9) 0.0094(6) 0.0025(7) -0.0023(6)
C34 0.0436(10) 0.0343(8) 0.0238(8) 0.0089(6) 0.0104(7) 0.0044(7)
C35 0.0281(9) 0.0465(10) 0.0607(13) 0.0338(9) 0.0172(8) 0.0029(8)
C17 0.0179(7) 0.0278(7) 0.0220(7) 0.0006(6) 0.0004(5) 0.0009(5)
C16 0.0267(7) 0.0191(6) 0.0206(7) -0.0004(5) 0.0013(6) 0.0040(5)
C15 0.0269(8) 0.0303(7) 0.0188(7) 0.0078(6) 0.0037(6) 0.0076(6)
C20A 0.0208(12) 0.0644(19) 0.0315(13) -0.0155(13) 0.0113(10) -0.0137(12)
C21A 0.0371(15) 0.0526(17) 0.0215(12) 0.0104(11) 0.0153(11) 0.0154(13)
C19A 0.0571(18) 0.0222(11) 0.0399(15) -0.0060(10) 0.0310(14) 0.0019(11)
C20B 0.039(3) 0.039(3) 0.056(3) -0.003(3) 0.029(3) -0.006(2)
C19B 0.046(3) 0.070(4) 0.046(3) 0.022(3) 0.032(3) 0.031(3)
C21B 0.037(3) 0.082(5) 0.036(3) -0.030(3) 0.013(2) -0.008(3)
C19 0.015(5) 0.026(3) 0.010(2) 0.0058(17) 0.010(3) 0.009(2)
_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
P1 O1 1.6776(9) . ?
P1 O2 1.6616(10) . ?
P1 N1 1.7365(11) . ?
P1 N2 1.7518(11) . ?
P1 C1 1.7956(14) . ?
O1 C8 1.3772(15) . ?
O2 C22 1.3802(15) . ?
N1 C2 1.3940(16) . ?
N1 C9 1.4024(16) . ?
N2 C7 1.3974(16) . ?
N2 C23 1.4034(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3862(18) . ?
C2 C7 1.4060(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3934(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3957(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3863(18) . ?
C8 C9 1.3945(18) . ?
C8 C13 1.3857(17) . ?
C9 C10 1.3814(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3992(18) . ?
C11 C12 1.3965(19) . ?
C11 C18 1.482(13) . ?
C11 C19 1.595(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.4060(18) . ?
C13 C14 1.5309(18) . ?
C14 C17 1.5362(19) . ?
C14 C16 1.5342(19) . ?
C14 C15 1.5340(18) . ?
C18 C20B 1.626(14) . ?
C18 C19B 1.679(18) . ?
C18 C21B 1.357(14) . ?
C22 C23 1.3946(18) . ?
C22 C27 1.3858(18) . ?
C23 C24 1.3813(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.4015(19) . ?
C25 C26 1.3952(19) . ?
C25 C32 1.5376(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.4057(17) . ?
C27 C28 1.5332(18) . ?
C28 C29 1.5398(18) . ?
C28 C30 1.5402(19) . ?
C28 C31 1.5331(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.541(2) . ?
C32 C34 1.533(2) . ?
C32 C35 1.529(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C19 1.383(16) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A C19 1.620(14) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C19 1.528(14) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 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
O1 P1 N1 88.27(5) . . ?
O1 P1 N2 157.35(5) . . ?
O1 P1 C1 98.83(6) . . ?
O2 P1 O1 84.94(5) . . ?
O2 P1 N1 149.57(5) . . ?
O2 P1 N2 88.64(5) . . ?
O2 P1 C1 104.26(6) . . ?
N1 P1 N2 86.34(5) . . ?
N1 P1 C1 106.08(6) . . ?
N2 P1 C1 103.81(6) . . ?
C8 O1 P1 114.24(8) . . ?
C22 O2 P1 115.84(8) . . ?
C2 N1 P1 116.54(9) . . ?
C2 N1 C9 129.82(11) . . ?
C9 N1 P1 113.58(9) . . ?
C7 N2 P1 115.39(8) . . ?
C7 N2 C23 126.88(11) . . ?
C23 N2 P1 113.76(8) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C7 110.29(11) . . ?
C3 C2 N1 129.42(12) . . ?
C3 C2 C7 120.28(12) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.91(12) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.79(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.60(13) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.93(13) . . ?
C7 C6 H6 120.5 . . ?
N2 C7 C2 110.77(11) . . ?
C6 C7 N2 128.93(12) . . ?
C6 C7 C2 120.30(12) . . ?
O1 C8 C9 112.78(11) . . ?
O1 C8 C13 124.54(11) . . ?
C13 C8 C9 122.67(12) . . ?
C8 C9 N1 108.68(11) . . ?
C10 C9 N1 130.72(12) . . ?
C10 C9 C8 120.60(12) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.04(12) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C18 122.9(6) . . ?
C10 C11 C19 116.1(5) . . ?
C12 C11 C10 118.85(12) . . ?
C12 C11 C18 118.3(6) . . ?
C12 C11 C19 125.0(5) . . ?
C11 C12 H12 118.3 . . ?
C11 C12 C13 123.38(12) . . ?
C13 C12 H12 118.3 . . ?
C8 C13 C12 115.44(12) . . ?
C8 C13 C14 121.32(11) . . ?
C12 C13 C14 123.24(11) . . ?
C13 C14 C17 109.66(11) . . ?
C13 C14 C16 109.85(11) . . ?
C13 C14 C15 111.79(11) . . ?
C16 C14 C17 109.67(11) . . ?
C15 C14 C17 108.24(11) . . ?
C15 C14 C16 107.58(11) . . ?
C11 C18 C20B 108.3(8) . . ?
C11 C18 C19B 109.7(8) . . ?
C20B C18 C19B 96.5(9) . . ?
C21B C18 C11 118.7(11) . . ?
C21B C18 C20B 111.4(9) . . ?
C21B C18 C19B 110.1(10) . . ?
O2 C22 C23 112.64(11) . . ?
O2 C22 C27 124.16(11) . . ?
C27 C22 C23 123.13(11) . . ?
C22 C23 N2 109.10(11) . . ?
C24 C23 N2 130.72(12) . . ?
C24 C23 C22 120.13(12) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.22(12) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C32 118.39(12) . . ?
C26 C25 C24 118.90(12) . . ?
C26 C25 C32 122.70(12) . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123.33(12) . . ?
C27 C26 H26 118.3 . . ?
C22 C27 C26 115.28(12) . . ?
C22 C27 C28 121.98(11) . . ?
C26 C27 C28 122.74(11) . . ?
C27 C28 C29 109.32(11) . . ?
C27 C28 C30 110.02(11) . . ?
C29 C28 C30 109.18(11) . . ?
C31 C28 C27 111.96(11) . . ?
C31 C28 C29 107.95(11) . . ?
C31 C28 C30 108.36(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C33 109.32(12) . . ?
C34 C32 C25 109.53(12) . . ?
C34 C32 C33 108.99(13) . . ?
C35 C32 C25 112.29(12) . . ?
C35 C32 C33 107.92(14) . . ?
C35 C32 C34 108.73(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C19 C19A H19A 109.5 . . ?
C19 C19A H19B 109.5 . . ?
C19 C19A H19C 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C11 C19 C21A 105.8(10) . . ?
C20A C19 C11 112.7(8) . . ?
C20A C19 C21A 110.3(8) . . ?
C20A C19 C19A 118.0(11) . . ?
C19A C19 C11 106.2(7) . . ?
C19A C19 C21A 102.7(7) . . ?
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
P1 O1 C8 C9 11.55(14) . . . . ?
P1 O1 C8 C13 -169.49(10) . . . . ?
P1 O2 C22 C23 -0.82(14) . . . . ?
P1 O2 C22 C27 -177.71(10) . . . . ?
P1 N1 C2 C3 -178.83(12) . . . . ?
P1 N1 C2 C7 1.91(14) . . . . ?
P1 N1 C9 C8 -10.09(14) . . . . ?
P1 N1 C9 C10 169.11(12) . . . . ?
P1 N2 C7 C2 -8.34(14) . . . . ?
P1 N2 C7 C6 171.11(12) . . . . ?
P1 N2 C23 C22 1.25(13) . . . . ?
P1 N2 C23 C24 178.48(12) . . . . ?
O1 P1 O2 C22 159.53(9) . . . . ?
O1 P1 N1 C2 -163.40(10) . . . . ?
O1 P1 N1 C9 13.97(9) . . . . ?
O1 P1 N2 C7 84.36(16) . . . . ?
O1 P1 N2 C23 -74.83(16) . . . . ?
O1 C8 C9 N1 -0.64(15) . . . . ?
O1 C8 C9 C10 -179.93(11) . . . . ?
O1 C8 C13 C12 -178.60(12) . . . . ?
O1 C8 C13 C14 1.7(2) . . . . ?
O2 P1 O1 C8 -164.62(9) . . . . ?
O2 P1 N1 C2 -86.44(13) . . . . ?
O2 P1 N1 C9 90.93(13) . . . . ?
O2 P1 N2 C7 157.74(10) . . . . ?
O2 P1 N2 C23 -1.44(9) . . . . ?
O2 C22 C23 N2 -0.30(15) . . . . ?
O2 C22 C23 C24 -177.88(11) . . . . ?
O2 C22 C27 C26 177.22(11) . . . . ?
O2 C22 C27 C28 -2.92(19) . . . . ?
N1 P1 O1 C8 -14.31(9) . . . . ?
N1 P1 O2 C22 81.69(13) . . . . ?
N1 P1 N2 C7 7.76(10) . . . . ?
N1 P1 N2 C23 -151.42(10) . . . . ?
N1 C2 C3 C4 176.72(13) . . . . ?
N1 C2 C7 N2 3.96(15) . . . . ?
N1 C2 C7 C6 -175.54(12) . . . . ?
N1 C9 C10 C11 178.98(13) . . . . ?
N2 P1 O1 C8 -90.53(15) . . . . ?
N2 P1 O2 C22 1.27(9) . . . . ?
N2 P1 N1 C2 -5.41(10) . . . . ?
N2 P1 N1 C9 171.96(10) . . . . ?
N2 C23 C24 C25 -175.85(13) . . . . ?
C1 P1 O1 C8 91.70(9) . . . . ?
C1 P1 O2 C22 -102.63(9) . . . . ?
C1 P1 N1 C2 97.91(10) . . . . ?
C1 P1 N1 C9 -84.71(10) . . . . ?
C1 P1 N2 C7 -97.91(10) . . . . ?
C1 P1 N2 C23 102.91(10) . . . . ?
C2 N1 C9 C8 166.86(13) . . . . ?
C2 N1 C9 C10 -13.9(2) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C2 C7 N2 -175.37(12) . . . . ?
C3 C2 C7 C6 5.1(2) . . . . ?
C3 C4 C5 C6 1.8(2) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C5 C6 C7 N2 177.98(13) . . . . ?
C5 C6 C7 C2 -2.6(2) . . . . ?
C7 N2 C23 C22 -155.09(12) . . . . ?
C7 N2 C23 C24 22.1(2) . . . . ?
C7 C2 C3 C4 -4.1(2) . . . . ?
C8 C9 C10 C11 -1.91(19) . . . . ?
C8 C13 C14 C17 -61.47(16) . . . . ?
C8 C13 C14 C16 59.12(16) . . . . ?
C8 C13 C14 C15 178.48(12) . . . . ?
C9 N1 C2 C3 4.3(2) . . . . ?
C9 N1 C2 C7 -174.95(13) . . . . ?
C9 C8 C13 C12 0.26(19) . . . . ?
C9 C8 C13 C14 -179.43(12) . . . . ?
C9 C10 C11 C12 1.37(19) . . . . ?
C9 C10 C11 C18 -177.1(6) . . . . ?
C9 C10 C11 C19 179.8(6) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C18 C20B -116.2(8) . . . . ?
C10 C11 C18 C19B -12.1(10) . . . . ?
C10 C11 C18 C21B 115.5(11) . . . . ?
C10 C11 C19 C20A -70.1(10) . . . . ?
C10 C11 C19 C21A 169.3(4) . . . . ?
C10 C11 C19 C19A 60.6(9) . . . . ?
C11 C12 C13 C8 -0.80(19) . . . . ?
C11 C12 C13 C14 178.89(12) . . . . ?
C12 C11 C18 C20B 65.3(10) . . . . ?
C12 C11 C18 C19B 169.4(5) . . . . ?
C12 C11 C18 C21B -63.0(12) . . . . ?
C12 C11 C19 C20A 108.2(9) . . . . ?
C12 C11 C19 C21A -12.4(10) . . . . ?
C12 C11 C19 C19A -121.1(7) . . . . ?
C12 C13 C14 C17 118.86(13) . . . . ?
C12 C13 C14 C16 -120.55(13) . . . . ?
C12 C13 C14 C15 -1.20(18) . . . . ?
C13 C8 C9 N1 -179.62(12) . . . . ?
C13 C8 C9 C10 1.1(2) . . . . ?
C18 C11 C12 C13 178.6(6) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C22 C27 C28 C29 -58.83(16) . . . . ?
C22 C27 C28 C30 61.05(16) . . . . ?
C22 C27 C28 C31 -178.39(12) . . . . ?
C23 N2 C7 C2 147.66(13) . . . . ?
C23 N2 C7 C6 -32.9(2) . . . . ?
C23 C22 C27 C26 0.65(18) . . . . ?
C23 C22 C27 C28 -179.49(12) . . . . ?
C23 C24 C25 C26 -1.1(2) . . . . ?
C23 C24 C25 C32 179.34(13) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C32 C33 -52.13(18) . . . . ?
C24 C25 C32 C34 67.23(17) . . . . ?
C24 C25 C32 C35 -171.87(15) . . . . ?
C25 C26 C27 C22 -0.59(19) . . . . ?
C25 C26 C27 C28 179.55(13) . . . . ?
C26 C25 C32 C33 128.30(15) . . . . ?
C26 C25 C32 C34 -112.34(16) . . . . ?
C26 C25 C32 C35 8.6(2) . . . . ?
C26 C27 C28 C29 121.02(13) . . . . ?
C26 C27 C28 C30 -119.10(14) . . . . ?
C26 C27 C28 C31 1.45(17) . . . . ?
C27 C22 C23 N2 176.62(12) . . . . ?
C27 C22 C23 C24 -1.0(2) . . . . ?
C32 C25 C26 C27 -179.61(13) . . . . ?
C19 C11 C12 C13 -178.3(6) . . . . ?
_shelx_res_file
;
TITL rom167_0m_a.res in P2(1)/c
rom167_0m_a.res
created by SHELXL-2017/1 at 14:34:32 on 28-Oct-2021
REM Old TITL rom167_0m in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.142, Rweak 0.005, Alpha 0.039, Orientation as input
REM Formula found by SHELXT: C35 N2 O2 P
CELL 0.71073 10.1764 16.6491 18.7925 90 94.728 90
ZERR 4 0.0004 0.0007 0.0008 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O P
UNIT 140 188 8 8 4
L.S. 10
PLAN 8
SIZE 0.094 0.166 0.5
TEMP -173(2)
CONF
BOND $H
LIST 6
MORE -1
fmap 2
acta
OMIT -1 1 4
OMIT -2 1 3
OMIT 0 1 1
OMIT -2 1 6
OMIT -3 1 5
OMIT -1 1 1
OMIT -3 1 8
OMIT -1 0 2
OMIT -2 0 4
OMIT -2 6 1
OMIT -3 0 4
OMIT -2 2 5
OMIT 0 6 3
OMIT -1 2 1
OMIT 2 0 0
OMIT 3 1 3
OMIT 1 1 0
OMIT -1 2 3
OMIT 1 2 1
OMIT -1 3 10
OMIT 2 1 1
OMIT -2 3 3
OMIT -2 1 5
OMIT -2 3 2
OMIT -3 0 2
OMIT 2 0 6
OMIT 2 5 1
OMIT 0 1 2
OMIT -4 1 4
OMIT -2 1 2
OMIT -3 2 7
OMIT 3 1 5
OMIT -2 4 6
OMIT -4 1 9
OMIT -3 1 1
OMIT 3 0 4
OMIT -6 1 10
OMIT -4 0 8
OMIT 0 6 0
OMIT -3 2 9
OMIT 0 0 12
OMIT 4 0 2
OMIT -1 3 4
OMIT 1 1 3
OMIT -3 1 4
OMIT -3 0 6
OMIT 2 5 5
OMIT 2 1 5
OMIT -3 3 9
OMIT 1 2 5
OMIT 3 3 12
OMIT 1 5 9
OMIT 0 6 6
OMIT -2 0 8
OMIT 6 6 0
OMIT -1 1 2
OMIT -1 3 6
OMIT -1 2 6
OMIT -5 2 10
OMIT -3 2 10
OMIT 0 5 5
OMIT 4 4 4
OMIT -2 7 2
OMIT 2 6 5
OMIT -3 7 2
REM
REM
REM
WGHT 0.050600 0.980300
FVAR 0.37495
P1 5 0.440004 0.621794 0.694460 11.00000 0.01375 0.01387 =
0.01370 0.00202 0.00295 0.00166
O1 4 0.385313 0.665401 0.617149 11.00000 0.01652 0.02014 =
0.01433 0.00385 0.00473 0.00460
O2 4 0.284258 0.628334 0.714340 11.00000 0.01365 0.01767 =
0.01671 0.00541 0.00423 0.00174
N1 3 0.559971 0.574141 0.649174 11.00000 0.01694 0.01707 =
0.01521 0.00318 0.00423 0.00498
N2 3 0.463876 0.544961 0.757896 11.00000 0.01468 0.01603 =
0.01618 0.00482 0.00427 0.00291
C1 1 0.519052 0.707248 0.737715 11.00000 0.01739 0.01943 =
0.02104 0.00046 0.00262 -0.00018
AFIX 137
H1A 2 0.583896 0.729464 0.707331 11.00000 -1.50000
H1B 2 0.563646 0.690713 0.783588 11.00000 -1.50000
H1C 2 0.452756 0.748206 0.745834 11.00000 -1.50000
AFIX 0
C2 1 0.622685 0.508516 0.683228 11.00000 0.01564 0.01334 =
0.01658 0.00112 0.00060 0.00066
C3 1 0.722400 0.460210 0.660963 11.00000 0.02119 0.01678 =
0.02048 0.00073 0.00603 0.00361
AFIX 43
H3 2 0.754698 0.468044 0.615462 11.00000 -1.20000
AFIX 0
C4 1 0.774483 0.399975 0.706414 11.00000 0.02331 0.01771 =
0.02806 0.00273 0.00673 0.00689
AFIX 43
H4 2 0.843493 0.366898 0.691895 11.00000 -1.20000
AFIX 0
C5 1 0.726934 0.387770 0.772385 11.00000 0.02136 0.01857 =
0.02786 0.00725 0.00425 0.00508
AFIX 43
H5 2 0.765277 0.347460 0.803285 11.00000 -1.20000
AFIX 0
C6 1 0.623104 0.434136 0.793999 11.00000 0.01787 0.02056 =
0.02229 0.00599 0.00445 0.00239
AFIX 43
H6 2 0.589744 0.425237 0.839085 11.00000 -1.20000
AFIX 0
C7 1 0.569437 0.493385 0.748616 11.00000 0.01278 0.01423 =
0.01938 0.00167 0.00172 0.00058
C8 1 0.471172 0.660075 0.564401 11.00000 0.01513 0.01607 =
0.01424 0.00038 0.00428 0.00022
C9 1 0.574430 0.606559 0.581385 11.00000 0.01747 0.01463 =
0.01451 0.00088 0.00228 0.00045
C10 1 0.670001 0.593821 0.534506 11.00000 0.01729 0.01593 =
0.01859 0.00065 0.00415 0.00171
AFIX 43
H10 2 0.741723 0.558576 0.546779 11.00000 -1.20000
AFIX 0
C11 1 0.659646 0.633579 0.468685 11.00000 0.01947 0.01579 =
0.01750 -0.00151 0.00546 -0.00206
C12 1 0.554403 0.686264 0.453146 11.00000 0.01982 0.01673 =
0.01449 0.00026 0.00335 -0.00103
AFIX 43
H12 2 0.548117 0.713015 0.408342 11.00000 -1.20000
AFIX 0
C13 1 0.457267 0.701756 0.500399 11.00000 0.01555 0.01535 =
0.01448 0.00028 0.00072 -0.00058
C14 1 0.343368 0.760669 0.483734 11.00000 0.01741 0.01887 =
0.01436 0.00121 0.00235 0.00243
PART 2
C18 1 0.753932 0.620836 0.413698 10.50000 0.00685 0.01348 =
0.02772 0.00125 -0.00102 0.00551
PART 0
C22 1 0.248294 0.577228 0.767207 11.00000 0.01692 0.01361 =
0.01315 0.00165 0.00225 -0.00076
C23 1 0.351625 0.527872 0.793852 11.00000 0.01418 0.01537 =
0.01570 0.00051 0.00331 0.00055
C24 1 0.331205 0.471231 0.845506 11.00000 0.01830 0.01799 =
0.02036 0.00506 0.00364 0.00305
AFIX 43
H24 2 0.401721 0.438153 0.864417 11.00000 -1.20000
AFIX 0
C25 1 0.205231 0.463138 0.869687 11.00000 0.01865 0.01781 =
0.02175 0.00495 0.00481 -0.00035
C26 1 0.104435 0.513602 0.841652 11.00000 0.01429 0.01832 =
0.02124 0.00242 0.00474 -0.00163
AFIX 43
H26 2 0.019648 0.508176 0.858812 11.00000 -1.20000
AFIX 0
C27 1 0.121962 0.572067 0.789303 11.00000 0.01472 0.01399 =
0.01587 -0.00089 0.00084 -0.00084
C28 1 0.009960 0.626700 0.758608 11.00000 0.01410 0.01611 =
0.02084 0.00126 0.00066 0.00059
C29 1 0.048698 0.715058 0.772548 11.00000 0.01928 0.01609 =
0.03345 0.00073 0.00119 0.00150
AFIX 137
H29A 2 0.064074 0.724141 0.824085 11.00000 -1.50000
H29B 2 -0.022698 0.750107 0.752908 11.00000 -1.50000
H29C 2 0.129372 0.727160 0.749521 11.00000 -1.50000
AFIX 0
C30 1 -0.015195 0.613055 0.677567 11.00000 0.01973 0.03035 =
0.02166 0.00124 -0.00229 0.00059
AFIX 137
H30A 2 -0.089709 0.646231 0.658799 11.00000 -1.50000
H30B 2 -0.035587 0.556296 0.668305 11.00000 -1.50000
H30C 2 0.063707 0.627955 0.654032 11.00000 -1.50000
AFIX 0
C31 1 -0.118892 0.610866 0.793149 11.00000 0.01408 0.02427 =
0.02951 0.00127 0.00397 0.00043
AFIX 137
H31A 2 -0.145437 0.554795 0.785143 11.00000 -1.50000
H31B 2 -0.188055 0.646441 0.771815 11.00000 -1.50000
H31C 2 -0.105549 0.621242 0.844569 11.00000 -1.50000
AFIX 0
C32 1 0.184237 0.399106 0.926614 11.00000 0.02232 0.02435 =
0.02959 0.01205 0.00815 0.00080
C33 1 0.235007 0.317445 0.901686 11.00000 0.03513 0.02162 =
0.03536 0.00939 0.00248 -0.00229
AFIX 137
H33A 2 0.190878 0.304054 0.854866 11.00000 -1.50000
H33B 2 0.216030 0.275805 0.936247 11.00000 -1.50000
H33C 2 0.330400 0.320543 0.898093 11.00000 -1.50000
AFIX 0
C34 1 0.261491 0.422456 0.997071 11.00000 0.04358 0.03429 =
0.02382 0.00886 0.01037 0.00441
AFIX 137
H34A 2 0.354775 0.429504 0.989148 11.00000 -1.50000
H34B 2 0.252685 0.379940 1.032428 11.00000 -1.50000
H34C 2 0.226392 0.472851 1.014671 11.00000 -1.50000
AFIX 0
C35 1 0.038836 0.389238 0.939837 11.00000 0.02811 0.04650 =
0.06074 0.03383 0.01719 0.00294
AFIX 137
H35A 2 0.005493 0.439686 0.958302 11.00000 -1.50000
H35B 2 0.029733 0.346306 0.974766 11.00000 -1.50000
H35C 2 -0.011894 0.375400 0.894915 11.00000 -1.50000
AFIX 0
C17 1 0.211408 0.715737 0.482995 11.00000 0.01791 0.02782 =
0.02195 0.00060 0.00040 0.00091
AFIX 137
H17A 2 0.208514 0.673322 0.446742 11.00000 -1.50000
H17B 2 0.138737 0.753472 0.471765 11.00000 -1.50000
H17C 2 0.202793 0.691755 0.530007 11.00000 -1.50000
AFIX 0
C16 1 0.348324 0.827202 0.540381 11.00000 0.02665 0.01905 =
0.02060 -0.00039 0.00128 0.00400
AFIX 137
H16A 2 0.345415 0.803085 0.587796 11.00000 -1.50000
H16B 2 0.272579 0.863091 0.530873 11.00000 -1.50000
H16C 2 0.430141 0.857926 0.538656 11.00000 -1.50000
AFIX 0
C15 1 0.350826 0.801066 0.410815 11.00000 0.02695 0.03031 =
0.01875 0.00778 0.00371 0.00762
AFIX 137
H15A 2 0.433672 0.831035 0.410572 11.00000 -1.50000
H15B 2 0.276323 0.838017 0.401905 11.00000 -1.50000
H15C 2 0.347246 0.759955 0.373384 11.00000 -1.50000
AFIX 0
PART 1
C20A 1 0.893472 0.649332 0.442735 10.65000 0.02076 0.06444 =
0.03148 -0.01549 0.01129 -0.01372
AFIX 137
H20A 2 0.960250 0.636642 0.409740 10.65000 -1.50000
H20B 2 0.920672 0.627186 0.489982 10.65000 -1.50000
H20C 2 0.884130 0.707747 0.446291 10.65000 -1.50000
AFIX 0
C21A 1 0.724204 0.654585 0.340941 10.65000 0.03711 0.05258 =
0.02147 0.01038 0.01534 0.01537
AFIX 137
H21A 2 0.722938 0.713272 0.344848 10.65000 -1.50000
H21B 2 0.635193 0.635113 0.326277 10.65000 -1.50000
H21C 2 0.784345 0.638684 0.305317 10.65000 -1.50000
AFIX 0
C19A 1 0.769332 0.525865 0.402444 10.65000 0.05708 0.02216 =
0.03988 -0.00600 0.03102 0.00188
AFIX 137
H19A 2 0.826249 0.513384 0.364319 10.65000 -1.50000
H19B 2 0.678519 0.509944 0.387498 10.65000 -1.50000
H19C 2 0.800223 0.496436 0.445796 10.65000 -1.50000
AFIX 0
PART 2
C20B 1 0.830533 0.704980 0.402276 10.35000 0.03875 0.03888 =
0.05630 -0.00323 0.02928 -0.00618
AFIX 137
H20D 2 0.768966 0.743914 0.378895 10.35000 -1.50000
H20E 2 0.903433 0.695663 0.372311 10.35000 -1.50000
H20F 2 0.865367 0.726078 0.448739 10.35000 -1.50000
AFIX 0
C19B 1 0.885745 0.569825 0.449263 10.35000 0.04556 0.07024 =
0.04591 0.02247 0.03185 0.03086
AFIX 137
H19D 2 0.915932 0.593307 0.495569 10.35000 -1.50000
H19E 2 0.956696 0.572897 0.417133 10.35000 -1.50000
H19F 2 0.861535 0.513501 0.455844 10.35000 -1.50000
AFIX 0
C21B 1 0.709085 0.587626 0.350349 10.35000 0.03723 0.08174 =
0.03565 -0.03009 0.01285 -0.00820
AFIX 137
H21D 2 0.677086 0.533132 0.358427 10.35000 -1.50000
H21E 2 0.780922 0.585428 0.318733 10.35000 -1.50000
H21F 2 0.636860 0.620337 0.328142 10.35000 -1.50000
AFIX 0
PART 1
C19 1 0.774015 0.616054 0.417601 10.50000 0.01512 0.02595 =
0.01021 0.00582 0.00990 0.00863
HKLF 4
REM rom167_0m_a.res in P2(1)/c
REM R1 = 0.0472 for 7481 Fo > 4sig(Fo) and 0.0782 for all 10579 data
REM 413 parameters refined using 0 restraints
END
WGHT 0.0507 0.9804
REM Highest difference peak 0.534, deepest hole -0.367, 1-sigma level 0.057
Q1 1 0.4781 0.6653 0.7177 11.00000 0.05 0.53
Q2 1 0.6321 0.7615 0.6978 11.00000 0.05 0.50
Q3 1 0.3425 0.7950 0.5109 11.00000 0.05 0.40
Q4 1 0.4545 0.5748 0.7267 11.00000 0.05 0.39
Q5 1 0.1855 0.5767 0.7799 11.00000 0.05 0.39
Q6 1 0.5277 0.6381 0.5721 11.00000 0.05 0.37
Q7 1 0.5921 0.4613 0.7699 11.00000 0.05 0.35
Q8 1 0.2956 0.5482 0.7819 11.00000 0.05 0.35
;
_shelx_res_checksum 20531
_shelx_hkl_file
;
-1 0 0 4505.85 165.88
-1 0 0 4380.76 167.18
1 0 0 3623.54 166.48
1 0 0 3908.71 165.68
2 0 0 280.67 12.90
-2 0 0 294.17 12.90
-2 0 0 288.07 12.90
2 0 0 293.37 12.90
3 0 0 380.46 16.80
3 0 0 348.47 16.60
-3 0 0 376.46 16.60
-3 0 0 364.26 14.90
4 0 0 288.17 14.10
4 0 0 282.07 14.00
5 0 0 120.69 7.80
5 0 0 108.59 7.60
6 0 0 184.68 11.00
6 0 0 166.28 10.70
7 0 0 39.10 5.80
7 0 0 47.70 6.20
8 0 0 -1.00 2.80
-8 0 0 1.30 2.70
8 0 0 -0.40 2.70
9 0 0 751.42 36.50
9 0 0 781.12 36.80
-9 0 0 736.83 37.60
-10 0 0 257.57 18.00
10 0 0 273.57 17.30
10 0 0 267.97 17.40
-11 0 0 188.68 18.00
-11 0 0 225.38 15.30
11 0 0 159.78 15.60
11 0 0 175.18 16.00
12 0 0 61.69 9.90
-12 0 0 69.29 11.20
-12 0 0 61.39 10.90
-12 0 0 60.69 9.40
-13 0 0 91.79 13.30
13 0 0 83.99 11.90
-13 0 0 69.29 12.30
-13 0 0 79.79 12.70
-13 0 0 72.99 10.60
-14 0 0 -2.80 4.50
14 0 0 4.50 5.60
-14 0 0 6.00 6.30
-14 0 0 -0.20 4.80
0 -1 0 0.10 0.10
0 -1 0 0.40 0.30
0 -1 0 -0.10 0.20
0 -1 0 -0.10 0.10
0 -1 0 0.00 0.20
0 1 0 -0.20 0.10
0 1 0 0.10 0.20
0 1 0 0.00 0.10
0 1 0 0.00 0.10
-1 -1 0 215.38 9.10
1 -1 0 206.18 8.90
1 -1 0 201.68 8.90
1 -1 0 210.28 9.10
-1 -1 0 201.98 9.10
-1 -1 0 222.38 8.90
-1 -1 0 189.68 8.80
-1 1 0 207.58 9.00
-1 1 0 214.18 8.90
1 1 0 209.18 9.20
1 1 0 216.18 9.20
-1 1 0 213.58 8.80
-1 1 0 203.08 9.30
-1 1 0 184.48 9.00
2 -1 0 1515.45 60.29
-2 -1 0 1549.84 61.29
-2 -1 0 1547.55 60.99
2 -1 0 1489.05 61.29
2 -1 0 1477.25 60.79
2 -1 0 1467.25 60.39
-2 1 0 1405.66 61.49
2 1 0 1507.85 61.29
-2 1 0 1546.25 61.29
-2 1 0 1480.25 60.79
2 1 0 1481.05 60.89
-2 1 0 1485.75 60.39
3 -1 0 117.59 7.10
-3 -1 0 122.79 5.40
3 -1 0 130.59 5.70
3 -1 0 128.39 5.70
3 -1 0 122.99 6.80
-3 1 0 112.69 7.40
3 1 0 132.39 7.00
-3 1 0 124.29 6.70
3 1 0 131.19 7.30
-3 1 0 131.69 6.00
4 -1 0 0.80 1.90
4 -1 0 2.70 1.80
4 1 0 3.50 2.00
4 1 0 5.70 1.90
5 -1 0 3.00 2.00
5 -1 0 -0.50 1.40
5 1 0 -0.30 2.00
-5 1 0 0.20 1.90
5 1 0 0.80 1.80
6 -1 0 2.50 2.20
6 -1 0 -0.80 2.10
6 1 0 -0.80 2.20
-6 1 0 4.70 2.50
6 1 0 0.30 2.00
7 -1 0 5.80 3.10
7 -1 0 4.40 2.70
-7 1 0 9.80 3.70
7 1 0 6.00 3.10
7 1 0 5.50 3.20
8 -1 0 8.20 3.40
8 -1 0 1.80 3.00
8 1 0 7.00 3.10
8 1 0 3.60 3.20
-8 1 0 17.50 4.80
9 -1 0 21.10 5.20
9 -1 0 26.90 5.80
-9 1 0 14.90 5.20
9 1 0 28.90 6.10
9 1 0 23.60 5.40
-10 -1 0 29.10 6.90
10 -1 0 38.20 7.10
10 -1 0 29.10 6.60
10 1 0 33.70 7.00
-10 1 0 39.40 7.60
-10 1 0 35.80 6.60
10 1 0 37.60 6.90
11 -1 0 -1.80 3.60
-11 -1 0 -1.10 3.20
-11 -1 0 -0.70 4.40
-11 -1 0 1.10 4.30
11 1 0 3.90 5.00
-11 1 0 -0.30 3.30
-11 1 0 -1.10 3.00
11 1 0 0.00 3.70
12 -1 0 3.60 4.90
-12 -1 0 6.00 5.80
-12 -1 0 -2.00 4.00
-12 -1 0 6.00 4.40
-12 -1 0 9.50 5.80
-12 1 0 4.70 3.70
-12 1 0 10.20 5.70
12 1 0 8.00 5.20
12 1 0 0.50 4.50
-13 -1 0 88.39 12.90
13 -1 0 85.49 12.00
-13 -1 0 94.19 13.10
-13 -1 0 65.89 10.60
-13 -1 0 92.09 13.20
-13 1 0 72.29 12.80
13 1 0 73.69 10.80
-13 1 0 82.39 12.90
-14 -1 0 -0.60 4.90
-14 -1 0 1.70 5.40
14 -1 0 0.70 5.10
-14 -1 0 4.30 5.50
-14 1 0 -4.10 4.70
-14 1 0 -0.80 4.40
-14 1 0 4.00 5.70
0 -2 0 884.41 35.50
0 -2 0 850.31 35.10
0 -2 0 852.61 35.40
0 -2 0 868.51 34.80
0 -2 0 869.81 35.20
0 -2 0 843.62 34.80
0 2 0 839.62 35.10
0 2 0 860.51 34.80
0 2 0 864.61 34.80
1 -2 0 14.40 1.70
1 -2 0 12.60 1.50
-1 -2 0 10.30 1.60
-1 -2 0 15.80 1.50
1 -2 0 14.50 1.80
-1 -2 0 12.50 1.10
-1 2 0 14.90 1.90
1 2 0 14.10 1.30
1 2 0 14.30 1.80
1 2 0 14.90 1.50
-1 2 0 12.10 1.60
-1 2 0 12.70 1.90
1 2 0 14.10 1.80
-2 -2 0 476.15 19.90
2 -2 0 471.45 20.40
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2 1 -9 82.99 4.10
2 1 -9 88.29 5.50
1 -1 -9 -0.50 1.20
-1 -1 9 -0.20 1.70
-1 -1 9 1.30 2.60
1 -1 -9 3.20 1.80
1 1 -9 -0.30 1.30
-1 1 9 -0.50 1.70
-1 1 9 -1.80 2.20
0 -1 -9 703.63 30.00
0 -1 9 649.74 31.60
0 -1 -9 632.44 29.80
0 -1 9 688.63 30.50
0 1 9 665.43 31.70
0 1 9 681.73 30.40
0 1 -9 697.13 29.90
1 -1 9 38.20 5.70
-1 -1 -9 54.59 5.90
1 -1 9 58.59 5.60
-1 -1 -9 47.90 5.30
1 1 9 48.60 3.10
1 1 9 48.40 5.50
1 1 9 46.10 6.40
-1 1 -9 49.90 5.60
2 -1 9 25.00 3.90
2 -1 9 22.10 4.60
2 -1 9 21.50 2.70
-2 1 -9 24.60 2.60
2 1 9 24.90 1.90
2 1 9 16.70 4.20
-2 1 -9 25.50 4.50
2 1 9 20.00 3.80
3 -1 9 -1.20 1.10
3 -1 9 2.30 2.10
-3 -1 -9 -1.50 2.20
3 -1 9 0.70 1.40
3 -1 9 -0.20 2.10
3 1 9 -0.50 1.50
-3 1 -9 4.20 2.80
-3 1 -9 -0.20 0.90
3 1 9 0.30 1.50
3 1 9 0.90 2.40
4 -1 9 164.88 9.50
4 -1 9 154.08 10.80
4 -1 9 174.98 10.80
4 -1 9 169.08 9.60
-4 -1 -9 183.68 7.40
-4 -1 -9 158.68 11.50
4 1 9 177.98 10.10
-4 1 -9 173.48 12.00
4 1 9 172.18 11.10
-4 1 -9 179.98 8.60
-5 -1 -9 92.99 10.00
5 -1 9 112.39 9.70
5 -1 9 95.29 6.90
-5 -1 -9 99.99 4.90
-5 1 -9 101.69 5.90
5 1 9 95.89 7.40
-5 1 -9 96.29 10.50
5 1 9 92.19 8.80
6 -1 9 74.89 7.70
-6 -1 -9 64.69 4.10
-6 -1 -9 76.49 8.00
-6 -1 -9 52.49 8.20
6 -1 9 70.79 7.10
6 1 9 55.29 7.00
-6 1 -9 59.89 5.40
6 1 9 72.19 7.40
-6 1 -9 62.79 9.20
7 -1 9 -0.70 2.20
-7 -1 -9 -1.40 1.40
-7 -1 -9 0.30 3.40
-7 1 -9 -2.80 1.60
7 1 9 0.30 2.70
-7 1 -9 8.10 4.60
-8 -1 -9 41.50 4.90
-8 -1 -9 45.40 8.50
8 -1 9 45.90 6.70
-8 1 -9 36.70 8.20
-8 1 -9 66.69 6.40
8 1 9 56.99 7.70
-9 -1 -9 24.40 7.00
9 -1 9 9.00 4.50
9 1 9 26.40 6.10
-9 1 -9 24.50 7.40
-9 1 -9 20.90 4.90
10 -1 9 48.70 7.60
-10 -1 -9 33.30 8.50
10 1 9 45.80 8.10
-10 1 -9 48.80 10.10
-11 -1 -9 173.78 18.60
-11 -1 -9 162.08 19.50
11 -1 9 187.78 13.90
11 1 9 185.88 16.80
-11 1 -9 192.38 20.10
-12 -1 -9 42.10 11.30
-12 -1 -9 48.30 10.70
-12 1 -9 39.60 10.70
12 1 9 52.49 9.60
-13 -1 -9 22.50 8.90
-13 -1 -9 5.80 6.50
-13 1 -9 22.40 9.10
-13 1 -9 -0.80 6.80
-14 -2 9 129.19 18.50
-14 -2 9 167.98 17.90
14 -2 -9 110.99 13.70
-14 2 9 126.19 19.00
-13 -2 9 213.08 19.80
13 -2 -9 210.48 18.80
-13 2 9 184.18 22.00
12 -2 -9 5.10 5.00
-12 -2 9 2.10 4.00
-12 2 9 2.70 3.80
12 2 -9 4.00 4.10
-12 2 9 1.00 5.70
11 -2 -9 49.10 8.00
-11 -2 9 49.99 5.60
-11 -2 9 49.20 8.70
-11 2 9 33.60 9.20
-11 2 9 49.40 7.80
11 2 -9 52.79 7.70
-11 2 9 62.09 6.90
-10 -2 9 6.20 4.30
-10 -2 9 5.90 2.90
10 -2 -9 5.60 3.70
-10 2 9 9.90 3.50
-10 2 9 0.70 3.40
10 2 -9 5.10 3.80
-9 -2 9 13.30 4.80
9 -2 -9 1.80 3.50
-9 -2 9 18.10 4.00
9 2 -9 10.90 3.80
-9 2 9 13.00 4.30
-9 2 9 7.40 3.60
-8 -2 9 134.99 7.80
8 -2 -9 150.28 10.80
-8 -2 9 136.39 9.90
-8 -2 9 168.68 12.60
8 2 -9 145.59 9.70
-8 2 9 133.29 12.00
-8 2 9 135.99 10.30
7 -2 -9 60.79 7.20
-7 -2 9 50.19 7.60
-7 -2 9 58.99 3.80
-7 -2 9 63.69 7.10
-7 2 9 61.89 7.30
7 2 -9 60.99 6.10
-7 2 9 64.49 7.40
-6 -2 9 68.59 7.50
6 -2 -9 84.99 7.70
-6 -2 9 79.19 9.00
-6 2 9 61.79 7.70
6 2 -9 69.19 5.50
-6 2 9 96.99 8.80
-5 -2 9 76.79 8.40
-5 -2 9 71.69 7.50
5 -2 -9 62.59 6.30
5 2 -9 61.49 4.70
-5 2 9 93.59 8.20
-5 2 9 69.49 4.20
-5 2 9 66.39 7.70
4 -2 -9 211.88 11.60
-4 -2 9 196.58 12.30
-4 -2 9 180.68 12.20
4 -2 -9 205.48 10.80
-4 2 9 204.58 9.50
-4 2 9 194.58 12.60
4 2 -9 198.48 9.70
4 2 -9 193.38 10.40
-4 2 9 210.18 11.90
-3 -2 9 49.00 6.30
3 -2 -9 45.80 3.00
-3 -2 9 30.70 5.00
3 -2 -9 42.70 5.10
-3 2 9 43.40 3.20
-3 2 9 48.50 5.40
-3 2 9 31.00 5.40
3 2 -9 40.50 4.00
3 2 -9 40.30 2.90
-2 -2 9 2.30 2.30
2 -2 -9 1.90 1.10
2 -2 -9 -1.00 1.40
-2 -2 9 -0.70 2.00
-2 2 9 0.40 1.70
-2 2 9 -1.20 1.10
2 2 -9 0.90 0.60
-2 2 9 -2.20 2.30
2 2 -9 0.60 1.30
1 -2 -9 6.90 2.00
1 -2 -9 11.40 2.60
-1 -2 9 12.00 2.80
-1 -2 9 7.40 3.20
-1 2 9 4.70 2.60
1 2 -9 9.70 2.30
-1 2 9 8.80 2.60
0 -2 -9 140.29 8.40
0 -2 9 130.19 9.50
0 -2 9 133.39 8.30
0 -2 -9 122.59 8.00
0 2 -9 132.59 8.00
0 2 9 135.59 9.60
0 2 9 136.09 8.60
1 -2 9 972.60 42.60
1 -2 9 935.21 43.90
-1 -2 -9 1070.69 43.00
-1 -2 -9 1013.20 43.30
-1 2 -9 1009.60 42.90
1 2 9 963.20 44.10
1 2 9 991.20 43.00
-1 2 -9 954.30 41.30
1 2 9 951.90 40.20
2 -2 9 339.37 18.10
2 -2 9 334.97 16.70
-2 -2 -9 372.66 18.40
-2 -2 -9 322.27 17.20
2 2 9 349.17 17.40
-2 2 -9 330.97 15.30
2 2 9 322.27 13.90
2 2 9 340.87 18.20
2 2 9 336.27 13.80
-2 2 -9 347.17 17.70
3 -2 9 1.90 2.30
3 -2 9 0.60 1.20
-3 -2 -9 0.60 2.60
3 -2 9 -1.20 1.50
-3 -2 -9 -2.40 1.80
3 2 9 -1.80 1.40
-3 2 -9 0.50 2.50
3 2 9 0.40 2.60
3 2 9 0.50 1.60
-3 2 -9 2.40 1.30
-4 -2 -9 43.90 7.30
4 -2 9 65.49 5.50
4 -2 9 39.80 5.50
4 -2 9 58.59 7.00
-4 -2 -9 56.29 7.10
4 -2 9 49.20 5.80
-4 2 -9 51.29 3.90
-4 2 -9 44.80 6.80
4 2 9 58.29 6.80
4 2 9 61.99 6.30
5 -2 9 40.50 4.70
5 -2 9 28.70 5.20
-5 -2 -9 32.20 6.00
5 -2 9 39.10 5.80
5 2 9 39.90 5.60
5 2 9 38.80 5.40
-5 2 -9 48.20 7.70
-5 2 -9 49.80 4.40
6 -2 9 -0.10 2.20
-6 -2 -9 1.50 0.90
6 -2 9 1.60 2.70
-6 -2 -9 0.20 3.40
-6 -2 -9 0.30 2.60
6 -2 9 1.20 2.20
-6 2 -9 0.10 1.70
6 2 9 2.90 2.60
6 2 9 3.30 2.60
-6 2 -9 0.40 2.90
-7 -2 -9 323.17 19.60
-7 -2 -9 284.97 13.60
7 -2 9 298.77 17.90
7 -2 9 308.67 16.20
-7 -2 -9 279.87 19.60
-7 2 -9 313.87 15.60
7 2 9 303.27 17.30
-7 2 -9 287.57 19.70
-8 -2 -9 66.09 10.60
8 -2 9 78.39 9.80
-8 -2 -9 84.39 11.10
8 -2 9 65.49 7.60
-8 2 -9 71.09 7.20
8 2 9 70.49 9.10
-8 2 -9 82.49 11.60
9 -2 9 139.49 10.20
9 -2 9 112.49 12.70
-9 -2 -9 102.19 14.20
-9 -2 -9 145.29 15.10
-9 2 -9 131.49 9.60
-9 2 -9 109.39 14.20
9 2 9 126.39 12.40
10 -2 9 63.49 8.50
10 -2 9 56.29 9.60
-10 -2 -9 47.10 10.70
-10 -2 -9 55.49 10.30
-10 2 -9 69.29 11.90
10 2 9 71.19 10.00
-11 -2 -9 1.50 5.70
-11 -2 -9 10.70 6.10
-11 2 -9 22.20 8.20
11 2 9 7.50 5.50
-12 -2 -9 34.40 10.20
-12 -2 -9 18.10 8.00
-12 2 -9 27.20 9.80
12 2 9 31.10 7.90
-13 -2 -9 14.10 8.20
-13 -2 -9 26.40 8.80
-13 2 -9 15.10 8.90
14 -3 -9 0.70 5.10
-14 -3 9 3.40 5.30
-14 3 9 -8.10 5.20
-13 -3 9 16.70 6.40
13 -3 -9 28.70 7.50
-13 3 9 12.90 8.30
-12 -3 9 23.50 7.10
12 -3 -9 31.30 7.30
-12 3 9 13.70 8.10
-12 3 9 31.60 8.30
-11 -3 9 1.00 2.30
-11 -3 9 -1.80 3.30
11 -3 -9 0.10 3.90
11 3 -9 1.50 3.50
-11 3 9 5.00 5.30
-11 3 9 3.20 3.10
-11 3 9 -0.10 3.00
-10 -3 9 42.10 8.10
-10 -3 9 21.40 4.40
10 -3 -9 25.20 6.30
10 3 -9 27.60 5.40
-10 3 9 17.20 4.50
-10 3 9 18.50 4.90
-10 3 9 14.40 6.90
9 -3 -9 144.29 13.20
-9 -3 9 181.48 10.80
-9 -3 9 137.09 14.10
-9 3 9 144.89 11.20
-9 3 9 136.39 10.80
9 3 -9 154.78 10.20
-9 3 9 112.79 14.60
-8 -3 9 100.59 9.20
-8 -3 9 109.59 11.80
8 -3 -9 121.09 11.20
-8 -3 9 102.09 6.10
-8 3 9 99.79 9.80
-8 3 9 102.29 10.00
8 3 -9 94.19 7.50
-7 -3 9 67.39 3.90
-7 -3 9 42.50 7.60
-7 -3 9 62.59 7.20
7 -3 -9 56.39 7.30
-7 3 9 57.09 7.10
7 3 -9 73.89 6.40
-7 3 9 67.29 7.90
6 -3 -9 18.20 4.10
-6 -3 9 17.50 1.10
-6 -3 9 15.10 4.60
-6 -3 9 15.60 4.10
-6 -3 9 18.10 1.10
-6 3 9 21.50 4.80
-6 3 9 8.90 3.00
6 3 -9 14.20 2.60
-5 -3 9 6.90 3.20
5 -3 -9 10.80 3.00
-5 -3 9 10.30 3.70
5 3 -9 11.70 2.10
-5 3 9 5.40 2.50
-5 3 9 10.20 3.60
4 -3 -9 8.90 1.80
4 -3 -9 8.30 2.60
-4 -3 9 12.40 3.50
4 -3 -9 13.30 3.30
-4 -3 9 11.10 3.50
-4 3 9 6.00 3.30
-4 3 9 9.30 2.80
-4 3 9 12.00 2.10
4 3 -9 12.30 1.70
4 3 -9 9.80 2.20
3 -3 -9 26.50 2.80
-3 -3 9 28.80 4.70
3 -3 -9 31.40 4.40
-3 -3 9 28.50 4.70
3 3 -9 31.80 2.00
-3 3 9 33.30 5.10
3 3 -9 25.70 3.00
-3 3 9 24.70 3.80
-3 3 9 25.60 3.10
-2 -3 9 1.10 1.90
2 -3 -9 1.80 1.90
2 -3 -9 3.40 1.50
-2 -3 9 0.90 1.80
-2 3 9 3.00 1.90
-2 3 9 2.10 2.70
2 3 -9 3.10 0.90
2 3 -9 1.40 1.20
1 -3 -9 836.12 36.20
-1 -3 9 831.12 36.80
-1 -3 9 777.72 37.60
1 -3 -9 811.12 35.40
-1 3 9 833.62 38.20
1 3 -9 853.51 34.10
1 3 -9 811.42 35.10
1 3 -9 845.12 34.50
-1 3 9 788.82 36.20
0 -3 -9 4.90 2.30
0 -3 9 1.90 1.60
0 -3 9 3.20 2.80
0 -3 -9 2.70 1.90
0 3 -9 0.50 1.20
0 3 9 2.20 1.80
0 3 9 6.50 2.90
0 3 -9 2.70 2.10
-1 -3 -9 4.90 2.30
-1 -3 -9 -0.70 1.80
1 -3 9 -1.30 2.20
1 -3 9 3.10 1.80
1 3 9 0.00 1.40
1 3 9 0.50 1.10
1 3 9 -1.80 1.70
-1 3 -9 1.60 1.50
-1 3 -9 -1.10 2.00
2 -3 9 109.79 7.40
2 -3 9 115.79 8.90
-2 -3 -9 111.19 8.60
-2 -3 -9 97.49 7.60
-2 3 -9 107.09 8.20
2 3 9 106.19 8.00
2 3 9 105.29 9.80
-2 3 -9 116.39 6.60
3 -3 9 0.90 1.90
-3 -3 -9 0.80 2.60
3 -3 9 2.90 1.30
3 -3 9 1.50 1.80
-3 -3 -9 3.90 2.70
3 -3 9 4.00 2.90
3 3 9 0.20 2.20
3 3 9 2.10 1.90
-3 3 -9 4.10 1.70
-3 3 -9 4.40 2.90
4 -3 9 116.39 9.00
-4 -3 -9 128.89 12.20
-4 -3 -9 117.89 9.30
4 -3 9 126.19 7.10
4 -3 9 120.99 8.20
4 -3 9 135.69 8.90
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-4 3 -9 128.49 7.30
4 3 9 118.79 8.50
5 -3 9 122.99 7.60
-5 -3 -9 133.29 10.30
5 -3 9 132.29 9.50
5 -3 9 130.09 9.50
-5 -3 -9 114.29 12.40
-5 3 -9 143.09 13.20
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-5 3 -9 120.49 7.60
5 3 9 110.59 8.60
6 -3 9 2.10 2.40
-6 -3 -9 3.90 3.30
6 -3 9 5.30 3.00
-6 -3 -9 0.00 3.10
6 -3 9 2.40 2.10
6 3 9 -2.10 2.30
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7 -3 9 0.30 2.10
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7 -3 9 -2.50 2.70
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8 -3 9 43.80 6.00
8 -3 9 48.60 7.90
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9 -3 9 34.90 7.30
-9 -3 -9 40.10 8.60
9 -3 9 34.30 5.80
9 3 9 35.40 7.30
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10 -3 9 14.10 5.60
-10 -3 -9 7.10 6.20
-10 -3 -9 2.30 6.00
10 3 9 9.00 5.20
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11 -3 9 12.40 5.80
-11 -3 -9 8.20 6.30
-11 -3 -9 5.10 6.20
-11 3 -9 10.20 6.90
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-12 -3 -9 33.60 9.80
-12 -3 -9 26.40 8.70
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-13 -3 -9 3.60 6.60
-13 -3 -9 -8.80 5.20
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14 -4 -9 0.40 5.60
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13 -4 -9 2.00 5.40
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12 -4 -9 6.80 4.80
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11 -4 -9 17.70 5.90
-11 -4 9 16.40 3.60
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10 -4 -9 63.19 9.30
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10 4 -9 48.10 6.50
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9 -4 -9 61.89 8.80
9 4 -9 60.09 6.60
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-8 -4 9 5.30 4.40
8 -4 -9 16.00 4.50
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8 4 -9 12.90 3.00
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-8 4 9 3.20 3.30
-7 -4 9 76.19 9.80
-7 -4 9 85.59 4.70
-7 -4 9 84.09 8.50
7 -4 -9 85.09 9.10
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7 4 -9 82.99 6.00
-7 4 9 87.99 9.40
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6 -4 -9 1.10 2.30
-6 -4 9 -1.70 2.60
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6 4 -9 0.90 1.30
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5 -4 -9 1.10 2.00
-5 -4 9 -1.50 1.70
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5 4 -9 -0.10 0.90
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4 -4 -9 4.40 2.50
4 -4 -9 12.90 3.00
-4 -4 9 8.00 3.30
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4 -4 -9 12.60 2.30
4 4 -9 8.40 1.00
-4 4 9 4.70 2.40
-4 4 9 12.50 4.10
4 4 -9 10.70 2.00
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3 -4 -9 1.60 1.30
-3 -4 9 3.50 2.70
3 -4 -9 0.50 1.90
-3 4 9 1.50 2.70
3 4 -9 0.20 0.70
-3 4 9 0.60 1.90
3 4 -9 1.40 1.20
-2 -4 9 139.69 9.40
-2 -4 9 127.69 9.70
2 -4 -9 128.39 7.50
2 -4 -9 139.19 8.70
2 4 -9 120.59 7.00
-2 4 9 122.89 9.70
2 4 -9 146.39 6.60
-2 4 9 146.89 8.70
1 -4 -9 13.30 3.00
1 -4 -9 12.80 2.70
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-1 4 9 8.50 3.70
-1 4 9 17.80 3.40
1 4 -9 16.50 2.50
1 4 -9 15.70 1.80
0 -4 9 47.90 6.20
0 -4 -9 37.40 4.60
0 -4 -9 47.90 5.30
0 -4 9 36.00 4.90
0 4 9 36.70 6.20
0 4 -9 40.60 4.50
0 4 9 34.90 4.80
0 4 -9 39.80 4.70
0 4 -9 45.10 3.40
0 4 9 41.00 4.30
-1 -4 -9 608.84 28.90
1 -4 9 627.84 30.00
1 -4 9 619.04 28.20
-1 -4 -9 601.84 28.30
-1 4 -9 619.14 28.50
1 4 9 603.54 26.40
1 4 9 659.63 30.60
1 4 9 618.14 28.80
-1 4 -9 642.84 27.60
2 -4 9 92.79 6.70
-2 -4 -9 109.19 8.30
2 -4 9 90.99 9.20
2 -4 9 87.39 6.30
-2 -4 -9 103.59 7.50
2 4 9 102.39 9.90
-2 4 -9 96.89 6.20
2 4 9 89.29 8.60
-2 4 -9 92.89 8.70
3 -4 9 1.30 2.10
3 -4 9 -0.10 1.00
-3 -4 -9 -2.70 2.30
3 -4 9 0.40 2.40
-3 -4 -9 -2.10 1.90
3 -4 9 1.70 1.80
3 4 9 -0.50 1.80
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-3 4 -9 2.00 2.70
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-4 -4 -9 24.90 4.80
4 -4 9 18.40 4.10
4 -4 9 24.10 2.90
4 -4 9 11.10 3.70
4 -4 9 15.50 3.50
-4 -4 -9 17.70 4.90
-4 4 -9 23.20 3.40
-4 4 -9 18.20 4.80
4 4 9 19.90 4.00
4 4 9 21.20 4.50
5 -4 9 1.90 2.70
-5 -4 -9 6.80 3.50
5 -4 9 6.90 3.10
5 -4 9 2.90 1.90
-5 -4 -9 -2.50 3.10
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-5 4 -9 2.50 2.20
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-5 4 -9 3.90 3.80
6 -4 9 3.40 2.80
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-1 4 26 30.10 8.90
1 4 -26 43.40 8.40
0 -4 26 67.09 12.00
0 -4 26 91.59 16.00
0 -4 -26 41.20 9.20
0 4 26 62.59 13.70
0 4 26 58.29 11.60
0 4 -26 59.49 9.50
1 -4 26 122.59 18.70
1 -4 26 96.29 14.20
-1 -4 -26 98.49 13.80
-1 4 -26 121.39 13.60
1 4 26 129.39 18.60
1 4 26 105.79 14.80
2 -4 26 4.90 5.90
2 -4 26 4.80 8.60
-2 -4 -26 2.40 5.30
2 4 26 4.70 5.40
-2 4 -26 1.20 5.50
2 4 26 5.10 7.90
3 -4 26 4.60 6.20
-3 -4 -26 9.40 6.40
3 4 26 2.80 5.50
-3 4 -26 -5.10 5.00
-5 -5 26 4.50 6.20
-5 -5 26 17.10 9.30
5 -5 -26 11.80 6.50
-5 5 26 2.10 6.40
-5 5 26 3.00 6.90
-4 -5 26 8.80 8.20
-4 -5 26 -2.30 5.20
4 -5 -26 3.60 5.40
-4 5 26 12.20 8.50
-4 5 26 -3.00 5.60
-3 -5 26 39.90 9.80
-3 -5 26 61.19 14.00
3 -5 -26 46.10 9.60
-3 5 26 27.00 10.50
-3 5 26 29.20 8.80
-2 -5 26 42.60 10.10
-2 -5 26 46.30 12.40
2 -5 -26 31.00 9.00
-2 5 26 40.20 10.00
1 -5 -26 42.30 9.80
-1 -5 26 54.89 13.10
-1 -5 26 48.50 10.30
-1 5 26 73.69 12.60
-1 5 26 32.60 11.10
0 -5 26 -3.40 4.70
0 -5 26 0.30 7.00
0 -5 -26 9.00 6.40
0 5 -26 4.40 4.90
0 5 26 6.50 7.40
0 5 26 -3.60 5.20
1 -5 26 -2.10 6.70
1 -5 26 -3.10 5.10
-1 -5 -26 6.90 6.20
1 5 26 0.40 7.30
1 5 26 0.50 6.00
-1 5 -26 -4.50 4.80
2 -5 26 27.70 8.60
-2 -5 -26 35.60 8.80
2 -5 26 46.40 12.90
-2 5 -26 22.30 7.50
2 5 26 9.20 8.40
2 5 26 29.20 9.20
-4 -6 26 23.70 8.40
-4 -6 26 58.79 13.40
4 -6 -26 50.39 10.10
-4 6 26 51.89 11.10
-4 6 26 39.50 12.00
3 -6 -26 -3.40 4.40
-3 -6 26 2.10 5.50
-3 -6 26 5.20 7.80
-3 6 26 -2.10 4.80
-3 6 26 8.20 7.90
2 -6 -26 0.10 5.70
-2 -6 26 -2.10 5.00
-2 -6 26 10.10 7.80
-2 6 26 5.60 7.40
-2 6 26 -3.00 5.90
-1 -6 26 10.80 7.00
1 -6 -26 12.90 6.70
-1 -6 26 1.10 7.10
-1 6 26 0.10 6.00
-1 6 26 -0.10 6.80
0 -6 -26 -9.10 4.00
0 -6 26 3.80 5.70
0 -6 26 9.60 8.00
0 6 26 -1.00 7.30
0 6 26 1.00 5.30
1 -6 26 9.50 8.40
-1 -6 -26 3.20 5.50
1 -6 26 -8.70 4.20
-1 6 -26 11.60 5.60
1 6 26 12.40 7.30
1 6 26 10.80 9.10
-2 -6 -26 5.70 5.90
2 -6 26 -0.90 6.70
2 -6 26 8.80 6.70
2 6 26 25.20 10.60
2 6 26 0.90 5.00
-2 6 -26 -1.10 5.10
-4 -7 26 13.10 8.40
-4 7 26 2.60 6.60
-3 -7 26 26.20 9.70
3 -7 -26 47.50 10.10
-3 -7 26 41.40 9.90
-3 7 26 27.60 10.80
-3 7 26 41.40 10.50
-2 -7 26 20.20 8.20
-2 -7 26 14.30 9.00
2 -7 -26 17.30 7.20
-2 7 26 24.90 8.50
-2 7 26 17.50 9.60
-1 -7 26 7.20 6.30
-1 -7 26 1.30 7.70
1 -7 -26 3.50 5.70
-1 7 26 0.90 6.10
-1 7 26 -4.50 6.60
0 -7 26 -3.90 4.90
0 -7 -26 4.50 6.10
0 -7 26 17.60 9.10
0 7 26 0.80 5.60
0 7 26 3.70 7.60
1 -7 26 91.79 13.40
-1 -7 -26 96.49 13.70
1 -7 26 65.09 15.30
1 7 26 88.19 16.00
-3 -8 26 43.10 12.10
-3 8 26 12.60 9.50
-2 -8 26 1.70 7.50
2 -8 -26 2.80 5.70
-2 -8 26 -1.00 5.60
-2 8 26 -4.80 7.00
-2 8 26 3.20 5.40
-1 -8 26 -11.60 3.20
-1 -8 26 7.40 8.10
1 -8 -26 1.30 6.20
-1 8 26 -5.10 5.70
-1 8 26 -7.30 6.20
0 -8 26 -1.10 5.20
0 -8 26 -1.40 5.40
0 -8 -26 1.00 5.70
0 8 26 -7.00 6.30
0 8 26 -7.40 4.70
-4 0 27 7.30 8.00
-4 0 27 -1.60 5.50
4 0 -27 2.20 5.00
-3 0 27 -1.40 3.80
3 0 -27 4.40 5.20
-3 0 27 -4.30 6.70
2 0 -27 -5.00 4.70
-2 0 27 -1.10 5.50
-2 0 27 -5.10 6.50
-1 0 27 -3.40 5.10
-1 0 27 1.20 7.40
1 0 -27 1.60 4.90
0 0 -27 -3.40 4.50
0 0 27 -1.90 5.50
0 0 27 6.00 8.10
1 0 27 -3.40 5.30
-1 0 -27 1.50 5.70
1 0 27 -10.00 6.00
-2 0 -27 -6.90 4.40
2 0 27 6.00 8.10
2 0 27 -5.70 4.90
-4 -1 27 44.10 9.60
-4 -1 27 41.20 11.60
4 -1 -27 61.69 10.20
-4 1 27 52.69 11.00
-4 1 27 55.59 13.90
3 -1 -27 39.90 8.70
-3 -1 27 38.60 10.00
-3 -1 27 35.90 12.40
-3 1 27 22.60 8.30
3 1 -27 31.30 7.60
-3 1 27 30.70 11.00
-2 -1 27 -0.90 5.20
2 -1 -27 15.30 6.90
-2 -1 27 2.80 5.60
2 1 -27 0.10 4.70
-2 1 27 12.30 7.10
-2 1 27 1.20 7.10
-1 -1 27 0.30 5.70
1 -1 -27 2.40 5.40
-1 -1 27 7.60 6.40
-1 1 27 6.50 7.90
1 1 -27 13.30 6.60
-1 1 27 5.70 6.10
0 -1 -27 32.30 8.60
0 -1 27 26.70 11.00
0 -1 27 50.09 10.60
0 1 27 34.90 11.80
0 1 -27 46.40 9.10
0 1 27 25.30 8.90
-1 -1 -27 43.30 9.90
1 -1 27 45.40 12.80
1 -1 27 12.10 6.80
1 1 27 32.50 9.70
-1 1 -27 36.50 8.60
1 1 27 12.50 9.00
2 -1 27 40.80 12.20
2 -1 27 43.10 10.50
2 1 27 40.00 11.80
2 1 27 23.10 8.50
-4 -2 27 -5.70 6.10
-4 -2 27 8.10 6.70
4 -2 -27 19.80 6.90
-4 2 27 15.50 9.20
-4 2 27 2.20 4.60
-3 -2 27 15.40 8.80
-3 -2 27 6.00 5.30
3 -2 -27 19.70 6.80
-3 2 27 9.00 8.10
-3 2 27 -1.30 5.80
-2 -2 27 12.40 7.20
-2 -2 27 10.40 8.60
2 -2 -27 18.90 7.40
-2 2 27 17.70 7.00
-2 2 27 20.10 10.30
2 2 -27 17.10 7.10
1 -2 -27 19.20 7.30
-1 -2 27 11.70 7.00
-1 -2 27 21.50 9.90
-1 2 27 18.60 7.40
1 2 -27 36.80 8.20
-1 2 27 29.30 10.70
0 -2 27 0.10 5.40
0 -2 -27 -5.20 4.60
0 -2 27 -4.70 4.50
0 2 27 -2.20 6.40
0 2 -27 -1.90 4.70
0 2 27 7.60 5.30
-1 -2 -27 26.30 7.70
1 -2 27 22.50 10.50
1 -2 27 28.20 8.90
1 2 27 34.80 9.90
-1 2 -27 29.40 8.50
1 2 27 33.40 11.30
2 -2 27 -4.90 6.70
2 2 27 21.40 10.10
-4 -3 27 3.30 7.40
-4 3 27 4.70 7.20
-3 -3 27 6.90 6.60
-3 -3 27 25.20 10.40
3 -3 -27 26.40 7.80
-3 3 27 12.70 7.80
-3 3 27 7.80 8.40
-2 -3 27 -2.40 7.50
-2 -3 27 9.90 6.70
2 -3 -27 -2.60 4.80
-2 3 27 -1.20 5.80
-2 3 27 2.70 7.60
1 -3 -27 -5.00 4.50
-1 -3 27 -1.90 7.80
-1 -3 27 -4.60 4.60
-1 3 27 11.80 7.20
1 3 -27 0.40 4.90
-1 3 27 -4.30 5.90
0 -3 -27 6.70 5.30
0 -3 27 2.20 5.50
0 -3 27 -0.10 7.80
0 3 -27 9.90 5.80
0 3 27 -4.80 5.30
0 3 27 10.00 8.00
-1 -3 -27 -3.90 4.70
1 -3 27 -2.60 7.10
1 -3 27 -0.80 5.60
-1 3 -27 2.20 5.20
1 3 27 -8.50 5.90
1 3 27 1.10 6.10
-3 -4 27 6.90 6.50
3 -4 -27 -4.50 4.90
-3 -4 27 -3.00 7.10
-3 4 27 -0.50 5.90
-3 4 27 5.30 7.80
2 -4 -27 -3.60 4.80
-2 -4 27 -9.60 4.20
-2 -4 27 -8.20 6.20
-2 4 27 4.90 6.10
-2 4 27 4.20 6.90
1 -4 -27 4.60 5.70
-1 -4 27 -1.40 5.20
-1 -4 27 18.20 9.90
-1 4 27 -6.60 4.70
-1 4 27 8.30 7.60
0 -4 27 -9.00 6.70
0 -4 27 -6.00 4.80
0 -4 -27 9.60 6.90
0 4 27 3.60 6.80
0 4 -27 2.10 4.80
0 4 27 2.20 6.10
1 -4 27 4.10 8.50
1 4 27 3.90 7.70
-3 5 27 7.50 7.50
-2 -5 27 8.50 8.90
2 -5 -27 12.40 7.10
-2 -5 27 21.20 8.00
-2 5 27 9.10 7.90
-2 5 27 19.80 8.40
-1 -5 27 -3.10 4.80
-1 -5 27 9.70 9.30
1 -5 -27 -3.80 5.40
-1 5 27 7.70 6.20
-1 5 27 16.20 8.70
0 -5 27 -4.10 5.20
0 -5 27 -7.00 6.70
0 5 27 8.40 7.60
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 17849
_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_RomanTA52b
_database_code_depnum_ccdc_archive 'CCDC 2122223'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record
;
2021-11-15 deposited with the CCDC. 2022-04-27 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2014/7
_shelx_SHELXL_version_number 2014/7
_chemical_name_systematic ?
_chemical_name_common RomanTA52b
_chemical_melting_point ?
_chemical_formula_moiety 'C34 H45 N2 O3 P [+ solvent]'
_chemical_formula_sum 'C34 H45 N2 O3 P [+ solvent]'
_chemical_formula_weight 560.69
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system tetragonal
_space_group_IT_number 88
_space_group_name_H-M_alt 'I 41/a'
_space_group_name_Hall '-I 4ad'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
_cell_length_a 33.201(5)
_cell_length_b 33.201(5)
_cell_length_c 15.661(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 17263(6)
_cell_formula_units_Z 16
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 6418
_cell_measurement_theta_min 1.735
_cell_measurement_theta_max 23.554
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 0.863
_exptl_crystal_F_000 4832
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.210
_exptl_crystal_size_mid 0.150
_exptl_crystal_size_min 0.150
_exptl_absorpt_coefficient_mu 0.090
_shelx_estimated_absorpt_T_min 0.981
_shelx_estimated_absorpt_T_max 0.987
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.961
_exptl_absorpt_correction_T_max 0.967
_exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source ?
_diffrn_measurement_device_type 'APEX2 (Bruker AXS)'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number 27868
_diffrn_reflns_av_unetI/netI 0.1218
_diffrn_reflns_av_R_equivalents 0.1105
_diffrn_reflns_limit_h_min -37
_diffrn_reflns_limit_h_max 37
_diffrn_reflns_limit_k_min -37
_diffrn_reflns_limit_k_max 37
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_theta_min 1.735
_diffrn_reflns_theta_max 23.554
_diffrn_reflns_theta_full 23.554
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total 6418
_reflns_number_gt 2906
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement 'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef 0.00031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns 6418
_refine_ls_number_parameters 446
_refine_ls_number_restraints 547
_refine_ls_R_factor_all 0.1679
_refine_ls_R_factor_gt 0.0934
_refine_ls_wR_factor_ref 0.2667
_refine_ls_wR_factor_gt 0.2295
_refine_ls_goodness_of_fit_ref 0.962
_refine_ls_restrained_S_all 0.929
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
# start Validation Reply Form
_vrf_THETM01_RomanTA52b
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Very sensitive, weak diffracted crystal
;
_vrf_PLAT420_RomanTA52b
;
PROBLEM: D-H Bond Without Acceptor O3 --H3 . Please Check
RESPONSE: Partly disordered hydroxy group in the structure
;
# end Validation Reply Form
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
P1 P 0.43037(4) 0.55967(4) 0.55414(10) 0.0640(5) Uani 1 1 d . U . . .
O1 O 0.39143(9) 0.54065(9) 0.6083(2) 0.0671(10) Uani 1 1 d . U . . .
O2 O 0.3962(8) 0.5585(4) 0.4726(5) 0.062(3) Uani 0.88(8) 1 d . U P A 1
O2A O 0.411(5) 0.554(2) 0.468(4) 0.062(7) Uani 0.12(8) 1 d . U P A 2
O3 O 0.45958(9) 0.52726(10) 0.5349(2) 0.0773(11) Uani 1 1 d . U . . .
H3 H 0.4558 0.5078 0.5683 0.116 Uiso 1 1 calc R U . . .
N1 N 0.44726(12) 0.57989(13) 0.6535(3) 0.0691(11) Uani 1 1 d . U . . .
N2 N 0.44868(12) 0.60489(12) 0.5114(3) 0.0659(11) Uani 1 1 d . U . . .
C1 C 0.47279(15) 0.61235(15) 0.6486(4) 0.0651(14) Uani 1 1 d . U . . .
C2 C 0.49515(16) 0.63040(18) 0.7125(4) 0.0839(17) Uani 1 1 d . U . . .
H2 H 0.4938 0.6210 0.7697 0.101 Uiso 1 1 calc R U . . .
C3 C 0.51975(17) 0.6627(2) 0.6907(5) 0.0953(19) Uani 1 1 d . U . . .
H3A H 0.5350 0.6759 0.7337 0.114 Uiso 1 1 calc R U . . .
C4 C 0.52226(17) 0.67586(18) 0.6073(5) 0.0882(18) Uani 1 1 d . U . . .
H4 H 0.5397 0.6975 0.5933 0.106 Uiso 1 1 calc R U . . .
C5 C 0.49934(15) 0.65760(15) 0.5433(4) 0.0741(15) Uani 1 1 d . U . . .
H5 H 0.5015 0.6667 0.4860 0.089 Uiso 1 1 calc R U . . .
C6 C 0.47411(14) 0.62700(15) 0.5625(4) 0.0609(13) Uani 1 1 d . U . . .
C7 C 0.42858(15) 0.56192(15) 0.7232(4) 0.0641(13) Uani 1 1 d . U . . .
C8 C 0.39614(14) 0.53932(15) 0.6951(4) 0.0592(13) Uani 1 1 d . U . . .
C9 C 0.37005(15) 0.51870(15) 0.7483(4) 0.0655(14) Uani 1 1 d . U . . .
C10 C 0.37963(15) 0.52056(17) 0.8351(4) 0.0748(15) Uani 1 1 d . U . . .
H10 H 0.3629 0.5068 0.8747 0.090 Uiso 1 1 calc R U . . .
C11 C 0.41315(17) 0.54204(17) 0.8662(4) 0.0764(15) Uani 1 1 d . U . . .
C12 C 0.43761(15) 0.56324(17) 0.8102(4) 0.0763(16) Uani 1 1 d . U . . .
H12 H 0.4600 0.5783 0.8306 0.092 Uiso 1 1 calc R U . . .
C13 C 0.33376(16) 0.49581(16) 0.7144(4) 0.0732(15) Uani 1 1 d . U . . .
C14 C 0.34768(17) 0.46277(17) 0.6525(4) 0.0930(18) Uani 1 1 d . U . . .
H14A H 0.3633 0.4749 0.6061 0.139 Uiso 1 1 calc R U . . .
H14B H 0.3241 0.4490 0.6288 0.139 Uiso 1 1 calc R U . . .
H14C H 0.3645 0.4433 0.6832 0.139 Uiso 1 1 calc R U . . .
C15 C 0.30544(16) 0.52443(18) 0.6672(4) 0.0910(19) Uani 1 1 d . U . . .
H15A H 0.2967 0.5459 0.7060 0.136 Uiso 1 1 calc R U . . .
H15B H 0.2819 0.5095 0.6468 0.136 Uiso 1 1 calc R U . . .
H15C H 0.3196 0.5363 0.6184 0.136 Uiso 1 1 calc R U . . .
C16 C 0.30947(16) 0.47541(17) 0.7856(4) 0.0884(18) Uani 1 1 d . U . . .
H16A H 0.3256 0.4539 0.8114 0.133 Uiso 1 1 calc R U . . .
H16B H 0.2848 0.4639 0.7616 0.133 Uiso 1 1 calc R U . . .
H16C H 0.3025 0.4954 0.8293 0.133 Uiso 1 1 calc R U . . .
C17 C 0.4223(2) 0.5415(2) 0.9632(4) 0.106(2) Uani 1 1 d . U . . .
C18 C 0.3882(5) 0.5551(8) 1.0148(10) 0.155(8) Uani 0.528(12) 1 d . U P B 1
H18A H 0.3633 0.5435 0.9921 0.232 Uiso 0.528(12) 1 calc R U P B 1
H18B H 0.3865 0.5846 1.0126 0.232 Uiso 0.528(12) 1 calc R U P B 1
H18C H 0.3919 0.5464 1.0740 0.232 Uiso 0.528(12) 1 calc R U P B 1
C18A C 0.4095(6) 0.5892(6) 0.9911(12) 0.142(7) Uani 0.472(12) 1 d . U P B 2
H18D H 0.4258 0.6084 0.9585 0.213 Uiso 0.472(12) 1 calc R U P B 2
H18E H 0.4144 0.5931 1.0523 0.213 Uiso 0.472(12) 1 calc R U P B 2
H18F H 0.3809 0.5937 0.9788 0.213 Uiso 0.472(12) 1 calc R U P B 2
C19 C 0.4613(5) 0.5636(5) 0.9810(13) 0.118(6) Uani 0.528(12) 1 d . U P B 1
H19A H 0.4831 0.5513 0.9479 0.177 Uiso 0.528(12) 1 calc R U P B 1
H19B H 0.4676 0.5618 1.0420 0.177 Uiso 0.528(12) 1 calc R U P B 1
H19C H 0.4584 0.5919 0.9647 0.177 Uiso 0.528(12) 1 calc R U P B 1
C19A C 0.4647(7) 0.5323(9) 0.9815(17) 0.169(10) Uani 0.472(12) 1 d . U P B 2
H19D H 0.4819 0.5459 0.9398 0.253 Uiso 0.472(12) 1 calc R U P B 2
H19E H 0.4689 0.5031 0.9777 0.253 Uiso 0.472(12) 1 calc R U P B 2
H19F H 0.4714 0.5416 1.0391 0.253 Uiso 0.472(12) 1 calc R U P B 2
C20 C 0.4342(5) 0.4926(4) 0.9841(9) 0.119(5) Uani 0.528(12) 1 d . U P B 1
H20A H 0.4121 0.4752 0.9656 0.178 Uiso 0.528(12) 1 calc R U P B 1
H20B H 0.4386 0.4892 1.0456 0.178 Uiso 0.528(12) 1 calc R U P B 1
H20C H 0.4588 0.4854 0.9532 0.178 Uiso 0.528(12) 1 calc R U P B 1
C20A C 0.3954(6) 0.5162(7) 1.0163(11) 0.131(8) Uani 0.472(12) 1 d . U P B 2
H20D H 0.3673 0.5213 1.0003 0.197 Uiso 0.472(12) 1 calc R U P B 2
H20E H 0.3993 0.5228 1.0767 0.197 Uiso 0.472(12) 1 calc R U P B 2
H20F H 0.4017 0.4877 1.0069 0.197 Uiso 0.472(12) 1 calc R U P B 2
C21 C 0.43200(15) 0.61471(15) 0.4326(3) 0.0589(13) Uani 1 1 d . U . . .
C22 C 0.43946(16) 0.64696(15) 0.3769(4) 0.0714(15) Uani 1 1 d . U . . .
H22 H 0.4599 0.6661 0.3896 0.086 Uiso 1 1 calc R U . . .
C23 C 0.41644(18) 0.65063(16) 0.3023(4) 0.0717(15) Uani 1 1 d . U . . .
C24 C 0.38817(16) 0.62176(15) 0.2853(3) 0.0702(15) Uani 1 1 d . U . . .
H24 H 0.3735 0.6242 0.2334 0.084 Uiso 1 1 calc R U . . .
C25 C 0.37900(15) 0.58910(15) 0.3375(4) 0.0639(13) Uani 1 1 d . U . . .
C26 C 0.40271(15) 0.58699(15) 0.4121(3) 0.0597(13) Uani 1 1 d . U . . .
C27 C 0.4236(2) 0.68746(19) 0.2449(4) 0.100(2) Uani 1 1 d . U . . .
C28 C 0.4241(9) 0.7258(5) 0.2950(12) 0.136(8) Uani 0.472(15) 1 d . U P C 1
H28A H 0.4176 0.7484 0.2573 0.204 Uiso 0.472(15) 1 calc R U P C 1
H28B H 0.4509 0.7298 0.3198 0.204 Uiso 0.472(15) 1 calc R U P C 1
H28C H 0.4041 0.7243 0.3409 0.204 Uiso 0.472(15) 1 calc R U P C 1
C28A C 0.3891(7) 0.7156(6) 0.2519(16) 0.166(9) Uani 0.528(15) 1 d . U P C 2
H28D H 0.3639 0.7008 0.2434 0.250 Uiso 0.528(15) 1 calc R U P C 2
H28E H 0.3916 0.7366 0.2082 0.250 Uiso 0.528(15) 1 calc R U P C 2
H28F H 0.3891 0.7280 0.3087 0.250 Uiso 0.528(15) 1 calc R U P C 2
C29 C 0.3907(6) 0.6909(6) 0.1780(12) 0.131(8) Uani 0.472(15) 1 d . U P C 1
H29A H 0.3837 0.6640 0.1569 0.196 Uiso 0.472(15) 1 calc R U P C 1
H29B H 0.4002 0.7075 0.1304 0.196 Uiso 0.472(15) 1 calc R U P C 1
H29C H 0.3668 0.7034 0.2034 0.196 Uiso 0.472(15) 1 calc R U P C 1
C29A C 0.4320(6) 0.6705(5) 0.1513(9) 0.138(7) Uani 0.528(15) 1 d . U P C 2
H29D H 0.4064 0.6643 0.1234 0.207 Uiso 0.528(15) 1 calc R U P C 2
H29E H 0.4484 0.6460 0.1552 0.207 Uiso 0.528(15) 1 calc R U P C 2
H29F H 0.4465 0.6909 0.1179 0.207 Uiso 0.528(15) 1 calc R U P C 2
C30 C 0.4654(6) 0.6860(5) 0.2070(15) 0.127(8) Uani 0.472(15) 1 d . U P C 1
H30A H 0.4677 0.7062 0.1618 0.191 Uiso 0.472(15) 1 calc R U P C 1
H30B H 0.4703 0.6591 0.1830 0.191 Uiso 0.472(15) 1 calc R U P C 1
H30C H 0.4853 0.6915 0.2516 0.191 Uiso 0.472(15) 1 calc R U P C 1
C30A C 0.4653(7) 0.7091(7) 0.2699(13) 0.173(9) Uani 0.528(15) 1 d . U P C 2
H30D H 0.4875 0.6898 0.2642 0.259 Uiso 0.528(15) 1 calc R U P C 2
H30E H 0.4639 0.7186 0.3291 0.259 Uiso 0.528(15) 1 calc R U P C 2
H30F H 0.4699 0.7320 0.2318 0.259 Uiso 0.528(15) 1 calc R U P C 2
C31 C 0.34661(16) 0.55799(16) 0.3177(3) 0.0688(14) Uani 1 1 d . U . . .
C32 C 0.36579(18) 0.51646(16) 0.3145(4) 0.0940(19) Uani 1 1 d . U . . .
H32A H 0.3878 0.5165 0.2729 0.141 Uiso 1 1 calc R U . . .
H32B H 0.3455 0.4966 0.2974 0.141 Uiso 1 1 calc R U . . .
H32C H 0.3763 0.5095 0.3710 0.141 Uiso 1 1 calc R U . . .
C33 C 0.32540(19) 0.56669(19) 0.2318(4) 0.104(2) Uani 1 1 d . U . . .
H33A H 0.3448 0.5639 0.1850 0.156 Uiso 1 1 calc R U . . .
H33B H 0.3147 0.5942 0.2322 0.156 Uiso 1 1 calc R U . . .
H33C H 0.3033 0.5475 0.2236 0.156 Uiso 1 1 calc R U . . .
C34 C 0.31436(16) 0.55929(18) 0.3876(4) 0.0899(18) Uani 1 1 d . U . . .
H34A H 0.3268 0.5538 0.4431 0.135 Uiso 1 1 calc R U . . .
H34B H 0.2938 0.5389 0.3758 0.135 Uiso 1 1 calc R U . . .
H34C H 0.3019 0.5860 0.3887 0.135 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0674(9) 0.0688(9) 0.0559(11) 0.0036(8) -0.0020(8) -0.0011(7)
O1 0.070(2) 0.079(2) 0.052(2) 0.0138(19) -0.0116(18) -0.0171(17)
O2 0.065(7) 0.080(3) 0.042(3) 0.012(2) -0.003(3) -0.010(4)
O2A 0.068(16) 0.071(13) 0.048(8) 0.006(10) -0.003(9) -0.008(12)
O3 0.072(2) 0.074(2) 0.086(3) 0.000(2) -0.004(2) 0.0112(19)
N1 0.072(3) 0.084(3) 0.052(3) 0.002(2) 0.001(2) -0.013(2)
N2 0.068(3) 0.073(3) 0.057(3) -0.002(2) -0.001(2) -0.011(2)
C1 0.058(3) 0.069(3) 0.068(4) -0.007(3) -0.002(3) 0.005(3)
C2 0.073(4) 0.105(4) 0.074(4) -0.014(3) -0.007(3) -0.013(3)
C3 0.068(4) 0.122(5) 0.096(5) -0.026(4) 0.001(4) -0.022(3)
C4 0.074(4) 0.092(4) 0.099(5) -0.011(4) 0.002(4) -0.021(3)
C5 0.066(3) 0.074(4) 0.082(4) -0.008(3) 0.007(3) -0.010(3)
C6 0.055(3) 0.062(3) 0.066(4) -0.007(3) 0.001(3) 0.001(2)
C7 0.067(3) 0.076(3) 0.050(3) 0.001(3) -0.002(3) -0.003(3)
C8 0.054(3) 0.071(3) 0.053(3) 0.005(3) -0.003(3) 0.002(2)
C9 0.064(3) 0.073(3) 0.059(4) 0.015(3) 0.000(3) -0.003(3)
C10 0.067(3) 0.103(4) 0.054(4) 0.015(3) -0.002(3) -0.004(3)
C11 0.078(4) 0.101(4) 0.050(3) 0.003(3) -0.009(3) -0.002(3)
C12 0.063(3) 0.114(4) 0.052(4) 0.008(3) -0.011(3) -0.012(3)
C13 0.073(3) 0.085(4) 0.062(4) 0.018(3) -0.004(3) -0.019(3)
C14 0.101(4) 0.102(4) 0.077(5) -0.005(3) 0.001(3) -0.021(3)
C15 0.073(4) 0.122(5) 0.078(5) 0.023(4) -0.018(3) -0.007(3)
C16 0.088(4) 0.110(4) 0.067(4) 0.027(3) -0.003(3) -0.026(3)
C17 0.096(4) 0.171(6) 0.050(4) 0.012(4) -0.010(3) -0.002(4)
C18 0.134(10) 0.28(2) 0.048(9) -0.045(17) -0.018(8) 0.034(14)
C18A 0.145(15) 0.177(11) 0.105(15) -0.057(11) 0.009(12) -0.037(10)
C19 0.136(10) 0.160(12) 0.058(10) -0.001(12) -0.039(8) -0.013(10)
C19A 0.121(9) 0.30(3) 0.087(15) 0.05(2) -0.040(10) 0.024(15)
C20 0.113(12) 0.174(9) 0.069(10) 0.050(9) -0.023(8) -0.014(8)
C20A 0.160(16) 0.188(15) 0.046(9) 0.011(13) -0.017(10) -0.049(15)
C21 0.070(3) 0.061(3) 0.046(3) -0.008(2) 0.011(3) -0.002(3)
C22 0.084(4) 0.068(3) 0.062(4) 0.000(3) 0.020(3) -0.011(3)
C23 0.095(4) 0.071(3) 0.049(4) 0.006(3) 0.024(3) 0.002(3)
C24 0.092(4) 0.074(3) 0.045(4) 0.005(3) 0.006(3) 0.005(3)
C25 0.078(3) 0.068(3) 0.046(4) 0.002(3) 0.004(3) 0.012(3)
C26 0.074(3) 0.064(3) 0.041(3) 0.002(3) 0.014(3) -0.003(3)
C27 0.141(5) 0.088(4) 0.070(5) 0.023(3) 0.026(4) -0.014(4)
C28 0.26(3) 0.083(7) 0.070(12) 0.023(7) 0.023(13) -0.006(13)
C28A 0.230(15) 0.122(16) 0.15(2) 0.080(14) 0.069(16) 0.051(12)
C29 0.179(14) 0.119(14) 0.093(15) 0.058(11) -0.006(11) -0.018(12)
C29A 0.22(2) 0.131(12) 0.065(8) 0.026(7) 0.036(10) -0.025(11)
C30 0.152(11) 0.100(13) 0.13(2) 0.035(11) 0.055(11) -0.028(10)
C30A 0.218(14) 0.19(2) 0.113(16) 0.034(13) 0.026(14) -0.110(14)
C31 0.081(4) 0.089(4) 0.036(3) 0.007(3) -0.002(3) 0.004(3)
C32 0.118(5) 0.081(4) 0.083(5) -0.011(3) -0.024(4) 0.003(3)
C33 0.130(5) 0.120(5) 0.062(4) 0.003(4) -0.036(4) -0.004(4)
C34 0.087(4) 0.112(5) 0.071(4) 0.006(4) -0.001(3) -0.009(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
P1 O3 1.479(3) . ?
P1 O2A 1.51(8) . ?
P1 O1 1.671(3) . ?
P1 O2 1.710(15) . ?
P1 N2 1.753(4) . ?
P1 N1 1.785(5) . ?
O1 C8 1.368(6) . ?
O2 C26 1.355(8) . ?
O2A C26 1.42(8) . ?
O3 H3 0.8400 . ?
N1 C1 1.373(6) . ?
N1 C7 1.389(6) . ?
N2 C6 1.376(6) . ?
N2 C21 1.391(6) . ?
C1 C2 1.383(7) . ?
C1 C6 1.433(7) . ?
C2 C3 1.392(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.384(6) . ?
C7 C12 1.396(7) . ?
C8 C9 1.384(7) . ?
C9 C10 1.397(7) . ?
C9 C13 1.520(7) . ?
C10 C11 1.409(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C11 C17 1.550(8) . ?
C12 H12 0.9500 . ?
C13 C15 1.528(7) . ?
C13 C14 1.535(7) . ?
C13 C16 1.534(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.463(16) . ?
C17 C19A 1.47(2) . ?
C17 C20A 1.482(17) . ?
C17 C19 1.513(17) . ?
C17 C18A 1.698(18) . ?
C17 C20 1.701(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C26 1.377(6) . ?
C21 C22 1.404(7) . ?
C22 C23 1.402(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(7) . ?
C23 C27 1.536(8) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(7) . ?
C25 C31 1.523(7) . ?
C27 C28A 1.482(18) . ?
C27 C28 1.495(17) . ?
C27 C30 1.510(17) . ?
C27 C29 1.521(17) . ?
C27 C29A 1.595(16) . ?
C27 C30A 1.607(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 C32 1.520(7) . ?
C31 C34 1.532(7) . ?
C31 C33 1.547(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O3 P1 O2A 91(5) . . ?
O3 P1 O1 109.62(19) . . ?
O2A P1 O1 94(5) . . ?
O3 P1 O2 105.5(8) . . ?
O1 P1 O2 81.8(6) . . ?
O3 P1 N2 108.5(2) . . ?
O2A P1 N2 85(3) . . ?
O1 P1 N2 141.8(2) . . ?
O2 P1 N2 87.9(3) . . ?
O3 P1 N1 104.2(2) . . ?
O2A P1 N1 164(4) . . ?
O1 P1 N1 86.70(19) . . ?
O2 P1 N1 150.3(8) . . ?
N2 P1 N1 84.4(2) . . ?
C8 O1 P1 115.4(3) . . ?
C26 O2 P1 113.6(10) . . ?
C26 O2A P1 123(5) . . ?
P1 O3 H3 109.5 . . ?
C1 N1 C7 131.1(5) . . ?
C1 N1 P1 116.1(4) . . ?
C7 N1 P1 112.5(3) . . ?
C6 N2 C21 129.5(4) . . ?
C6 N2 P1 116.6(4) . . ?
C21 N2 P1 113.7(3) . . ?
N1 C1 C2 129.1(6) . . ?
N1 C1 C6 109.8(5) . . ?
C2 C1 C6 121.1(5) . . ?
C1 C2 C3 118.1(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 N2 130.7(6) . . ?
C5 C6 C1 119.0(5) . . ?
N2 C6 C1 110.3(5) . . ?
C8 C7 N1 109.3(5) . . ?
C8 C7 C12 119.6(5) . . ?
N1 C7 C12 131.1(5) . . ?
O1 C8 C9 122.9(5) . . ?
O1 C8 C7 112.8(5) . . ?
C9 C8 C7 124.3(5) . . ?
C8 C9 C10 114.9(5) . . ?
C8 C9 C13 122.2(5) . . ?
C10 C9 C13 122.8(5) . . ?
C9 C10 C11 122.6(5) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 C17 120.7(5) . . ?
C10 C11 C17 119.3(6) . . ?
C11 C12 C7 118.4(5) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
C9 C13 C15 110.2(4) . . ?
C9 C13 C14 109.8(4) . . ?
C15 C13 C14 108.9(5) . . ?
C9 C13 C16 112.6(5) . . ?
C15 C13 C16 107.7(5) . . ?
C14 C13 C16 107.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19A C17 C20A 110.5(14) . . ?
C18 C17 C19 114.3(13) . . ?
C18 C17 C11 112.6(8) . . ?
C19A C17 C11 112.5(12) . . ?
C20A C17 C11 115.9(9) . . ?
C19 C17 C11 110.1(9) . . ?
C19A C17 C18A 112.6(14) . . ?
C20A C17 C18A 103.5(11) . . ?
C11 C17 C18A 101.1(8) . . ?
C18 C17 C20 111.6(12) . . ?
C19 C17 C20 103.2(9) . . ?
C11 C17 C20 104.2(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C26 C21 N2 109.4(4) . . ?
C26 C21 C22 119.3(5) . . ?
N2 C21 C22 131.3(5) . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 C27 123.5(6) . . ?
C22 C23 C27 118.2(6) . . ?
C23 C24 C25 125.6(5) . . ?
C23 C24 H24 117.2 . . ?
C25 C24 H24 117.2 . . ?
C24 C25 C26 113.8(5) . . ?
C24 C25 C31 124.3(5) . . ?
C26 C25 C31 121.9(5) . . ?
O2 C26 C21 114.6(7) . . ?
O2 C26 C25 121.6(8) . . ?
C21 C26 C25 123.7(5) . . ?
C21 C26 O2A 104(4) . . ?
C25 C26 O2A 131(4) . . ?
C28 C27 C30 103.0(12) . . ?
C28 C27 C29 107.8(12) . . ?
C30 C27 C29 113.1(13) . . ?
C28A C27 C23 109.8(8) . . ?
C28 C27 C23 111.9(9) . . ?
C30 C27 C23 110.3(8) . . ?
C29 C27 C23 110.5(8) . . ?
C28A C27 C29A 115.1(12) . . ?
C23 C27 C29A 106.5(7) . . ?
C28A C27 C30A 111.4(13) . . ?
C23 C27 C30A 110.3(9) . . ?
C29A C27 C30A 103.4(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32 C31 C25 109.1(4) . . ?
C32 C31 C34 110.0(5) . . ?
C25 C31 C34 109.2(5) . . ?
C32 C31 C33 109.3(5) . . ?
C25 C31 C33 111.9(5) . . ?
C34 C31 C33 107.4(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
O3 P1 O1 C8 87.3(4) . . . . ?
O2A P1 O1 C8 180(4) . . . . ?
O2 P1 O1 C8 -169.1(7) . . . . ?
N2 P1 O1 C8 -93.1(4) . . . . ?
N1 P1 O1 C8 -16.6(3) . . . . ?
O3 P1 O2 C26 -100.0(14) . . . . ?
O1 P1 O2 C26 151.8(16) . . . . ?
N2 P1 O2 C26 8.7(15) . . . . ?
N1 P1 O2 C26 84(2) . . . . ?
O3 P1 O2A C26 -131(11) . . . . ?
O1 P1 O2A C26 120(11) . . . . ?
N2 P1 O2A C26 -22(10) . . . . ?
N1 P1 O2A C26 27(27) . . . . ?
O3 P1 N1 C1 93.1(4) . . . . ?
O2A P1 N1 C1 -63(17) . . . . ?
O1 P1 N1 C1 -157.5(4) . . . . ?
O2 P1 N1 C1 -90.4(9) . . . . ?
N2 P1 N1 C1 -14.6(4) . . . . ?
O3 P1 N1 C7 -93.0(4) . . . . ?
O2A P1 N1 C7 111(17) . . . . ?
O1 P1 N1 C7 16.5(3) . . . . ?
O2 P1 N1 C7 83.5(9) . . . . ?
N2 P1 N1 C7 159.3(4) . . . . ?
O3 P1 N2 C6 -87.4(4) . . . . ?
O2A P1 N2 C6 -177(6) . . . . ?
O1 P1 N2 C6 93.0(4) . . . . ?
O2 P1 N2 C6 166.9(9) . . . . ?
N1 P1 N2 C6 15.7(4) . . . . ?
O3 P1 N2 C21 98.2(4) . . . . ?
O2A P1 N2 C21 9(6) . . . . ?
O1 P1 N2 C21 -81.4(5) . . . . ?
O2 P1 N2 C21 -7.5(9) . . . . ?
N1 P1 N2 C21 -158.7(4) . . . . ?
C7 N1 C1 C2 18.0(9) . . . . ?
P1 N1 C1 C2 -169.5(4) . . . . ?
C7 N1 C1 C6 -162.1(5) . . . . ?
P1 N1 C1 C6 10.4(5) . . . . ?
N1 C1 C2 C3 178.5(5) . . . . ?
C6 C1 C2 C3 -1.4(8) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C4 C5 C6 N2 179.4(5) . . . . ?
C4 C5 C6 C1 -3.1(7) . . . . ?
C21 N2 C6 C5 -22.3(8) . . . . ?
P1 N2 C6 C5 164.3(4) . . . . ?
C21 N2 C6 C1 160.0(5) . . . . ?
P1 N2 C6 C1 -13.4(5) . . . . ?
N1 C1 C6 C5 -176.4(4) . . . . ?
C2 C1 C6 C5 3.5(7) . . . . ?
N1 C1 C6 N2 1.6(6) . . . . ?
C2 C1 C6 N2 -178.5(4) . . . . ?
C1 N1 C7 C8 160.4(5) . . . . ?
P1 N1 C7 C8 -12.4(5) . . . . ?
C1 N1 C7 C12 -20.2(9) . . . . ?
P1 N1 C7 C12 167.1(5) . . . . ?
P1 O1 C8 C9 -169.1(4) . . . . ?
P1 O1 C8 C7 13.2(5) . . . . ?
N1 C7 C8 O1 0.2(6) . . . . ?
C12 C7 C8 O1 -179.3(5) . . . . ?
N1 C7 C8 C9 -177.4(5) . . . . ?
C12 C7 C8 C9 3.1(8) . . . . ?
O1 C8 C9 C10 179.8(4) . . . . ?
C7 C8 C9 C10 -2.8(7) . . . . ?
O1 C8 C9 C13 -0.1(7) . . . . ?
C7 C8 C9 C13 177.2(5) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C13 C9 C10 C11 -179.6(5) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C9 C10 C11 C17 -178.2(5) . . . . ?
C10 C11 C12 C7 -1.3(8) . . . . ?
C17 C11 C12 C7 178.4(5) . . . . ?
C8 C7 C12 C11 -0.8(8) . . . . ?
N1 C7 C12 C11 179.8(5) . . . . ?
C8 C9 C13 C15 -59.8(7) . . . . ?
C10 C9 C13 C15 120.2(6) . . . . ?
C8 C9 C13 C14 60.1(6) . . . . ?
C10 C9 C13 C14 -119.8(6) . . . . ?
C8 C9 C13 C16 179.9(5) . . . . ?
C10 C9 C13 C16 0.0(7) . . . . ?
C12 C11 C17 C18 124.4(14) . . . . ?
C10 C11 C17 C18 -55.8(15) . . . . ?
C12 C11 C17 C19A -48.5(16) . . . . ?
C10 C11 C17 C19A 131.3(14) . . . . ?
C12 C11 C17 C20A -177.0(12) . . . . ?
C10 C11 C17 C20A 2.7(14) . . . . ?
C12 C11 C17 C19 -4.3(11) . . . . ?
C10 C11 C17 C19 175.5(9) . . . . ?
C12 C11 C17 C18A 71.9(9) . . . . ?
C10 C11 C17 C18A -108.4(9) . . . . ?
C12 C11 C17 C20 -114.4(8) . . . . ?
C10 C11 C17 C20 65.4(8) . . . . ?
C6 N2 C21 C26 -169.1(5) . . . . ?
P1 N2 C21 C26 4.5(5) . . . . ?
C6 N2 C21 C22 9.0(9) . . . . ?
P1 N2 C21 C22 -177.5(4) . . . . ?
C26 C21 C22 C23 1.1(7) . . . . ?
N2 C21 C22 C23 -176.8(5) . . . . ?
C21 C22 C23 C24 -1.9(8) . . . . ?
C21 C22 C23 C27 176.7(5) . . . . ?
C22 C23 C24 C25 2.2(8) . . . . ?
C27 C23 C24 C25 -176.3(5) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C23 C24 C25 C31 178.5(5) . . . . ?
P1 O2 C26 C21 -8.2(19) . . . . ?
P1 O2 C26 C25 176.2(8) . . . . ?
N2 C21 C26 O2 2.2(13) . . . . ?
C22 C21 C26 O2 -176.1(13) . . . . ?
N2 C21 C26 C25 177.8(5) . . . . ?
C22 C21 C26 C25 -0.5(8) . . . . ?
N2 C21 C26 O2A -17(5) . . . . ?
C22 C21 C26 O2A 165(5) . . . . ?
C24 C25 C26 O2 176.0(13) . . . . ?
C31 C25 C26 O2 -4.1(14) . . . . ?
C24 C25 C26 C21 0.7(7) . . . . ?
C31 C25 C26 C21 -179.4(5) . . . . ?
C24 C25 C26 O2A -160(8) . . . . ?
C31 C25 C26 O2A 19(8) . . . . ?
P1 O2A C26 C21 28(12) . . . . ?
P1 O2A C26 C25 -168(6) . . . . ?
C24 C23 C27 C28A 70.6(14) . . . . ?
C22 C23 C27 C28A -107.9(14) . . . . ?
C24 C23 C27 C28 130.2(14) . . . . ?
C22 C23 C27 C28 -48.2(15) . . . . ?
C24 C23 C27 C30 -115.7(12) . . . . ?
C22 C23 C27 C30 65.8(13) . . . . ?
C24 C23 C27 C29 10.1(13) . . . . ?
C22 C23 C27 C29 -168.4(11) . . . . ?
C24 C23 C27 C29A -54.7(11) . . . . ?
C22 C23 C27 C29A 126.8(10) . . . . ?
C24 C23 C27 C30A -166.2(12) . . . . ?
C22 C23 C27 C30A 15.3(13) . . . . ?
C24 C25 C31 C32 121.8(5) . . . . ?
C26 C25 C31 C32 -58.1(6) . . . . ?
C24 C25 C31 C34 -117.9(5) . . . . ?
C26 C25 C31 C34 62.2(6) . . . . ?
C24 C25 C31 C33 0.8(7) . . . . ?
C26 C25 C31 C33 -179.2(5) . . . . ?
_refine_diff_density_max 0.276
_refine_diff_density_min -0.202
_refine_diff_density_rms 0.046
_shelx_res_file
;
romanta52b.res created by SHELXL-2014/7
TITL mo_RomanTA52b_0m_a.res in I4(1)/a
REM Old TITL mo_RomanTA52b_0m in I4(1)/a
REM SHELXT solution in I4(1)/a
REM R1 0.399, Rweak 0.088, Alpha 0.078, Orientation as input
REM Formula found by SHELXT: C30 N1A O1 P
CELL 0.71073 33.2008 33.2008 15.6607 90 90 90
ZERR 16 0.005 0.005 0.003 0 0 0
LATT 2
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.75-Y,0.25+X,0.25+Z
SYMM 0.75+Y,0.75-X,0.75+Z
SFAC C H N O P
UNIT 544 720 32 48 16
DELU
SIMU
L.S. 10
PLAN 28
SIZE 0.15 0.15 0.21
TEMP -73
CONF
LIST 6
MORE -1
ABIN
BOND $H
fmap 2
acta
OMIT 12 12 0
OMIT -2 12 2
OMIT -3 4 1
OMIT -4 10 2
OMIT 12 14 0
OMIT 1 15 2
OMIT 0 6 4
OMIT 2 5 3
OMIT 9 11 2
OMIT -3 5 4
REM
REM
REM
WGHT 0.133400
EXTI 0.000307
FVAR 0.11863 0.52768 0.47232 0.11521
P1 5 0.430372 0.559668 0.554141 11.00000 0.06736 0.06885 =
0.05586 0.00362 -0.00196 -0.00105
O1 4 0.391429 0.540652 0.608339 11.00000 0.07034 0.07900 =
0.05194 0.01383 -0.01158 -0.01706
PART 1
O2 4 0.396172 0.558525 0.472552 -41.00000 0.06527 0.07952 =
0.04197 0.01206 -0.00255 -0.01040
PART 2
O2A 4 0.410778 0.554244 0.467915 41.00000 0.06803 0.07130 =
0.04774 0.00615 -0.00255 -0.00817
PART 0
O3 4 0.459583 0.527264 0.534936 11.00000 0.07214 0.07404 =
0.08566 -0.00019 -0.00359 0.01116
AFIX 83
H3 2 0.455750 0.507817 0.568270 11.00000 -1.50000
AFIX 0
N1 3 0.447265 0.579895 0.653516 11.00000 0.07160 0.08382 =
0.05183 0.00163 0.00116 -0.01333
N2 3 0.448680 0.604894 0.511400 11.00000 0.06790 0.07260 =
0.05713 -0.00156 -0.00063 -0.01056
C1 1 0.472786 0.612353 0.648569 11.00000 0.05796 0.06942 =
0.06784 -0.00669 -0.00206 0.00504
C2 1 0.495150 0.630403 0.712530 11.00000 0.07285 0.10460 =
0.07424 -0.01442 -0.00669 -0.01306
AFIX 43
H2 2 0.493756 0.620993 0.769741 11.00000 -1.20000
AFIX 0
C3 1 0.519747 0.662735 0.690673 11.00000 0.06778 0.12164 =
0.09649 -0.02643 0.00095 -0.02182
AFIX 43
H3A 2 0.534994 0.675927 0.733717 11.00000 -1.20000
AFIX 0
C4 1 0.522261 0.675859 0.607338 11.00000 0.07430 0.09185 =
0.09853 -0.01127 0.00245 -0.02119
AFIX 43
H4 2 0.539744 0.697523 0.593316 11.00000 -1.20000
AFIX 0
C5 1 0.499339 0.657599 0.543275 11.00000 0.06565 0.07426 =
0.08237 -0.00761 0.00673 -0.00951
AFIX 43
H5 2 0.501507 0.666743 0.485978 11.00000 -1.20000
AFIX 0
C6 1 0.474115 0.627001 0.562528 11.00000 0.05482 0.06237 =
0.06561 -0.00734 0.00098 0.00053
C7 1 0.428584 0.561922 0.723161 11.00000 0.06657 0.07590 =
0.04981 0.00083 -0.00198 -0.00323
C8 1 0.396145 0.539315 0.695090 11.00000 0.05404 0.07093 =
0.05266 0.00544 -0.00324 0.00191
C9 1 0.370049 0.518701 0.748334 11.00000 0.06448 0.07316 =
0.05880 0.01498 -0.00026 -0.00343
C10 1 0.379634 0.520564 0.835094 11.00000 0.06746 0.10281 =
0.05419 0.01502 -0.00171 -0.00353
AFIX 43
H10 2 0.362882 0.506803 0.874685 11.00000 -1.20000
AFIX 0
C11 1 0.413154 0.542036 0.866207 11.00000 0.07825 0.10110 =
0.04980 0.00306 -0.00894 -0.00199
C12 1 0.437613 0.563241 0.810199 11.00000 0.06339 0.11379 =
0.05171 0.00818 -0.01051 -0.01164
AFIX 43
H12 2 0.459968 0.578297 0.830570 11.00000 -1.20000
AFIX 0
C13 1 0.333755 0.495809 0.714434 11.00000 0.07255 0.08466 =
0.06234 0.01839 -0.00432 -0.01939
C14 1 0.347682 0.462768 0.652545 11.00000 0.10067 0.10153 =
0.07669 -0.00509 0.00108 -0.02071
AFIX 137
H14A 2 0.363293 0.474930 0.606114 11.00000 -1.50000
H14B 2 0.324118 0.448963 0.628800 11.00000 -1.50000
H14C 2 0.364526 0.443318 0.683213 11.00000 -1.50000
AFIX 0
C15 1 0.305436 0.524434 0.667157 11.00000 0.07327 0.12208 =
0.07753 0.02280 -0.01763 -0.00722
AFIX 137
H15A 2 0.296691 0.545870 0.705977 11.00000 -1.50000
H15B 2 0.281872 0.509468 0.646818 11.00000 -1.50000
H15C 2 0.319583 0.536320 0.618358 11.00000 -1.50000
AFIX 0
C16 1 0.309466 0.475407 0.785630 11.00000 0.08795 0.10988 =
0.06730 0.02680 -0.00320 -0.02609
AFIX 137
H16A 2 0.325636 0.453924 0.811447 11.00000 -1.50000
H16B 2 0.284754 0.463905 0.761618 11.00000 -1.50000
H16C 2 0.302489 0.495355 0.829317 11.00000 -1.50000
AFIX 0
C17 1 0.422337 0.541491 0.963233 11.00000 0.09565 0.17138 =
0.05010 0.01227 -0.00994 -0.00218
PART 1
C18 1 0.388200 0.555118 1.014753 21.00000 0.13365 0.28163 =
0.04849 -0.04459 -0.01783 0.03413
AFIX 137
H18A 2 0.363260 0.543481 0.992135 21.00000 -1.50000
H18B 2 0.386536 0.584571 1.012604 21.00000 -1.50000
H18C 2 0.391938 0.546431 1.074031 21.00000 -1.50000
AFIX 0
PART 2
C18A 1 0.409526 0.589224 0.991145 -21.00000 0.14489 0.17661 =
0.10519 -0.05651 0.00917 -0.03688
AFIX 137
H18D 2 0.425839 0.608397 0.958468 -21.00000 -1.50000
H18E 2 0.414404 0.593119 1.052307 -21.00000 -1.50000
H18F 2 0.380941 0.593705 0.978768 -21.00000 -1.50000
AFIX 0
PART 1
C19 1 0.461304 0.563594 0.981031 21.00000 0.13591 0.15992 =
0.05760 -0.00069 -0.03935 -0.01281
AFIX 137
H19A 2 0.483133 0.551340 0.947874 21.00000 -1.50000
H19B 2 0.467621 0.561817 1.042042 21.00000 -1.50000
H19C 2 0.458394 0.591940 0.964702 21.00000 -1.50000
AFIX 0
PART 2
C19A 1 0.464679 0.532258 0.981490 -21.00000 0.12121 0.29783 =
0.08719 0.04622 -0.03967 0.02371
AFIX 137
H19D 2 0.481929 0.545936 0.939803 -21.00000 -1.50000
H19E 2 0.468949 0.503104 0.977748 -21.00000 -1.50000
H19F 2 0.471448 0.541565 1.039115 -21.00000 -1.50000
AFIX 0
PART 1
C20 1 0.434220 0.492627 0.984136 21.00000 0.11268 0.17416 =
0.06910 0.05043 -0.02344 -0.01445
AFIX 137
H20A 2 0.412090 0.475162 0.965595 21.00000 -1.50000
H20B 2 0.438576 0.489218 1.045604 21.00000 -1.50000
H20C 2 0.458840 0.485356 0.953248 21.00000 -1.50000
AFIX 0
PART 2
C20A 1 0.395400 0.516197 1.016270 -21.00000 0.15959 0.18825 =
0.04587 0.01135 -0.01714 -0.04882
AFIX 137
H20D 2 0.367317 0.521320 1.000350 -21.00000 -1.50000
H20E 2 0.399333 0.522831 1.076673 -21.00000 -1.50000
H20F 2 0.401731 0.487710 1.006868 -21.00000 -1.50000
AFIX 0
PART 0
C21 1 0.432000 0.614709 0.432644 11.00000 0.06961 0.06089 =
0.04626 -0.00812 0.01052 -0.00184
C22 1 0.439456 0.646959 0.376898 11.00000 0.08418 0.06822 =
0.06168 0.00031 0.02044 -0.01134
AFIX 43
H22 2 0.459876 0.666086 0.389603 11.00000 -1.20000
AFIX 0
C23 1 0.416440 0.650631 0.302275 11.00000 0.09487 0.07099 =
0.04937 0.00647 0.02413 0.00158
C24 1 0.388171 0.621759 0.285309 11.00000 0.09204 0.07360 =
0.04504 0.00536 0.00631 0.00548
AFIX 43
H24 2 0.373538 0.624205 0.233438 11.00000 -1.20000
AFIX 0
C25 1 0.379002 0.589098 0.337532 11.00000 0.07785 0.06765 =
0.04634 0.00233 0.00359 0.01191
C26 1 0.402714 0.586991 0.412105 11.00000 0.07403 0.06394 =
0.04100 0.00249 0.01353 -0.00270
C27 1 0.423640 0.687463 0.244949 11.00000 0.14083 0.08770 =
0.07023 0.02322 0.02596 -0.01354
PART 1
C28 1 0.424105 0.725793 0.295047 31.00000 0.25624 0.08287 =
0.06970 0.02338 0.02273 -0.00605
AFIX 137
H28A 2 0.417620 0.748415 0.257274 31.00000 -1.50000
H28B 2 0.450914 0.729832 0.319789 31.00000 -1.50000
H28C 2 0.404084 0.724257 0.340914 31.00000 -1.50000
AFIX 0
PART 2
C28A 1 0.389141 0.715595 0.251901 -31.00000 0.22967 0.12230 =
0.14724 0.08006 0.06864 0.05053
AFIX 137
H28D 2 0.363936 0.700763 0.243423 -31.00000 -1.50000
H28E 2 0.391576 0.736593 0.208226 -31.00000 -1.50000
H28F 2 0.389098 0.728033 0.308652 -31.00000 -1.50000
AFIX 0
PART 1
C29 1 0.390660 0.690873 0.177955 31.00000 0.17946 0.11938 =
0.09300 0.05779 -0.00571 -0.01822
AFIX 137
H29A 2 0.383741 0.663957 0.156872 31.00000 -1.50000
H29B 2 0.400217 0.707498 0.130381 31.00000 -1.50000
H29C 2 0.366769 0.703364 0.203439 31.00000 -1.50000
AFIX 0
PART 2
C29A 1 0.432030 0.670518 0.151349 -31.00000 0.21768 0.13128 =
0.06462 0.02576 0.03621 -0.02533
AFIX 137
H29D 2 0.406370 0.664264 0.123408 -31.00000 -1.50000
H29E 2 0.448391 0.646016 0.155185 -31.00000 -1.50000
H29F 2 0.446487 0.690860 0.117931 -31.00000 -1.50000
AFIX 0
PART 1
C30 1 0.465415 0.685961 0.207016 31.00000 0.15235 0.10009 =
0.13000 0.03517 0.05485 -0.02810
AFIX 137
H30A 2 0.467713 0.706225 0.161777 31.00000 -1.50000
H30B 2 0.470309 0.659147 0.183002 31.00000 -1.50000
H30C 2 0.485341 0.691537 0.251643 31.00000 -1.50000
AFIX 0
PART 2
C30A 1 0.465295 0.709096 0.269946 -31.00000 0.21800 0.18754 =
0.11346 0.03403 0.02644 -0.11037
AFIX 137
H30D 2 0.487497 0.689835 0.264191 -31.00000 -1.50000
H30E 2 0.463884 0.718615 0.329104 -31.00000 -1.50000
H30F 2 0.469910 0.732031 0.231789 -31.00000 -1.50000
AFIX 0
PART 0
C31 1 0.346612 0.557991 0.317739 11.00000 0.08109 0.08897 =
0.03629 0.00692 -0.00206 0.00439
C32 1 0.365786 0.516458 0.314459 11.00000 0.11765 0.08119 =
0.08316 -0.01148 -0.02434 0.00317
AFIX 137
H32A 2 0.387850 0.516531 0.272890 11.00000 -1.50000
H32B 2 0.345527 0.496562 0.297374 11.00000 -1.50000
H32C 2 0.376348 0.509498 0.370999 11.00000 -1.50000
AFIX 0
C33 1 0.325396 0.566685 0.231780 11.00000 0.12965 0.12050 =
0.06234 0.00288 -0.03612 -0.00385
AFIX 137
H33A 2 0.344803 0.563872 0.185009 11.00000 -1.50000
H33B 2 0.314656 0.594179 0.232228 11.00000 -1.50000
H33C 2 0.303283 0.547514 0.223632 11.00000 -1.50000
AFIX 0
C34 1 0.314364 0.559286 0.387617 11.00000 0.08664 0.11194 =
0.07121 0.00626 -0.00143 -0.00916
AFIX 137
H34A 2 0.326827 0.553762 0.443121 11.00000 -1.50000
H34B 2 0.293761 0.538900 0.375774 11.00000 -1.50000
H34C 2 0.301869 0.586024 0.388669 11.00000 -1.50000
AFIX 0
HKLF 4
REM mo_RomanTA52b_0m_a.res in I4(1)/a
REM R1 = 0.0934 for 2906 Fo > 4sig(Fo) and 0.1679 for all 6418 data
REM 446 parameters refined using 547 restraints
END
WGHT 0.1316 0.0000
REM Highest difference peak 0.276, deepest hole -0.202, 1-sigma level 0.046
Q1 1 0.4642 0.4710 0.4245 11.00000 0.05 0.28
Q2 1 0.5075 0.5116 0.5278 11.00000 0.05 0.24
Q3 1 0.4897 0.5482 0.5203 11.00000 0.05 0.24
Q4 1 0.5008 0.5189 0.5454 11.00000 0.05 0.24
Q5 1 0.4504 0.5893 0.5574 11.00000 0.05 0.22
Q6 1 0.4884 0.7344 0.1440 11.00000 0.05 0.21
Q7 1 0.4825 0.4905 0.5520 11.00000 0.05 0.21
Q8 1 0.4030 0.5894 0.5519 11.00000 0.05 0.19
Q9 1 0.4907 0.5611 0.5609 11.00000 0.05 0.19
Q10 1 0.4182 0.6065 0.6539 11.00000 0.05 0.19
Q11 1 0.3056 0.5134 0.3943 11.00000 0.05 0.18
Q12 1 0.4789 0.5837 0.4796 11.00000 0.05 0.18
Q13 1 0.3739 0.5882 0.4873 11.00000 0.05 0.18
Q14 1 0.4735 0.5461 0.6413 11.00000 0.05 0.18
Q15 1 0.3728 0.5335 0.4648 11.00000 0.05 0.18
Q16 1 0.3450 0.5188 1.0200 11.00000 0.05 0.18
Q17 1 0.3606 0.5102 0.5946 11.00000 0.05 0.18
Q18 1 0.4844 0.7211 0.1248 11.00000 0.05 0.17
Q19 1 0.3379 0.4492 0.7953 11.00000 0.05 0.17
Q20 1 0.4403 0.5793 0.3924 11.00000 0.05 0.17
Q21 1 0.4211 0.6180 0.5471 11.00000 0.05 0.17
Q22 1 0.4374 0.6162 0.9683 11.00000 0.05 0.17
Q23 1 0.3792 0.4606 0.9526 11.00000 0.05 0.17
Q24 1 0.5798 0.7200 0.6231 11.00000 0.05 0.16
Q25 1 0.4306 0.5863 0.4858 11.00000 0.05 0.16
Q26 1 0.4337 0.5018 0.5518 11.00000 0.05 0.16
Q27 1 0.4706 0.6181 0.3726 11.00000 0.05 0.16
Q28 1 0.5486 0.6416 0.6948 11.00000 0.05 0.16
;
_shelx_res_checksum 89680
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;
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-1 1 0 -5.20 0.20
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-6 0 0 371.06 8.80
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-7 1 0 4.40 2.20
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15 -6 -1 5.30 4.70
15 -6 1 4.10 4.10
-6 -15 1 6.20 4.80
15 -6 1 6.00 5.20
-15 6 1 0.00 5.30
8 15 -1 20.50 6.20
-15 8 -1 7.90 2.30
15 -8 -1 18.20 6.00
-8 -15 -1 15.30 5.90
-8 -15 1 21.40 5.60
15 -8 1 10.70 5.90
-15 8 1 13.60 6.90
10 15 -1 60.29 8.10
-10 -15 -1 65.49 7.40
15 -10 -1 53.99 7.90
-15 10 -1 64.09 9.10
-10 -15 1 58.49 7.10
15 -10 1 67.69 8.50
-15 10 1 59.19 9.80
-12 -15 -1 81.59 7.70
-15 12 -1 75.29 8.40
15 -12 -1 81.09 9.70
-15 12 -1 59.89 10.00
-12 -15 1 66.09 7.20
-15 12 1 68.89 11.10
15 -12 1 72.39 9.50
15 -14 -1 66.89 10.10
-15 14 -1 69.99 10.50
-14 -15 -1 70.19 7.40
14 15 -1 57.89 8.30
15 -14 1 70.69 10.30
14 15 1 49.20 9.60
-14 -15 1 66.09 6.70
16 15 -1 10.50 6.90
-16 -15 -1 24.90 5.90
15 -16 -1 23.70 8.90
16 15 1 8.20 8.10
15 -16 1 9.70 8.50
-16 -15 1 23.10 5.20
16 13 -1 11.00 6.50
16 13 -1 8.30 1.40
-16 -13 -1 13.10 4.70
13 -16 -1 13.20 7.90
16 13 -1 20.20 5.00
-16 -13 1 13.10 4.00
16 13 1 6.30 7.10
13 -16 1 20.30 8.40
11 -16 -1 22.80 7.60
16 11 -1 11.60 6.00
-16 -11 -1 12.40 4.20
11 -16 1 18.30 7.50
9 -16 -1 99.29 9.70
-16 -9 -1 89.59 5.60
16 9 1 100.39 9.40
9 -16 1 96.09 9.60
16 9 1 82.69 5.50
-16 -7 -1 242.68 8.30
7 -16 -1 245.28 12.40
16 7 -1 269.57 11.80
16 7 1 252.97 12.20
16 7 1 248.88 7.80
7 -16 1 239.38 12.60
16 5 -1 61.59 7.20
-16 -5 -1 58.99 5.30
-16 -5 -1 46.70 4.50
5 -16 -1 68.69 8.90
16 5 1 66.29 7.50
16 5 1 51.89 3.80
5 -16 1 67.79 8.50
3 -16 -1 13.40 6.10
-16 -3 -1 13.90 3.40
-16 -3 -1 3.50 1.80
3 -16 1 11.00 5.90
16 3 1 5.80 1.30
-16 -1 -1 2.50 3.30
-16 -1 -1 -0.50 1.60
1 -16 -1 1.20 5.40
16 1 -1 0.60 3.90
-16 -1 1 1.60 1.00
1 -16 1 1.10 5.10
16 1 1 0.50 4.40
-16 -1 1 6.00 2.90
16 -1 -1 17.40 3.90
-16 1 -1 11.40 2.00
16 -1 -1 12.20 4.60
-1 -16 -1 15.80 6.00
-1 -16 1 15.40 5.80
16 -1 1 13.30 5.10
-16 1 1 19.30 4.00
-16 1 1 8.40 1.50
16 -3 -1 51.29 5.80
-3 -16 -1 42.00 7.00
-3 -16 1 43.80 6.80
16 -3 1 38.50 5.60
-5 -16 -1 -0.90 5.30
16 -5 -1 1.80 4.50
-16 5 -1 0.70 1.80
16 -5 1 4.80 4.20
16 -5 1 7.40 5.30
-5 -16 1 1.90 5.00
-7 -16 -1 0.80 5.20
-16 7 -1 3.00 2.00
16 -7 -1 3.90 5.30
-7 -16 1 2.70 5.00
16 -7 1 3.90 5.50
-16 7 1 10.70 6.80
16 -9 -1 10.30 6.10
9 16 -1 8.60 6.10
-16 9 -1 8.90 6.20
-16 9 -1 9.30 2.50
-9 -16 -1 11.90 5.70
-16 9 1 16.60 7.10
-9 -16 1 14.90 5.60
16 -9 1 13.80 6.50
-11 -16 -1 309.47 12.50
16 -11 -1 319.87 14.20
11 16 -1 326.87 15.20
-16 11 -1 300.27 16.30
-16 11 -1 313.37 13.40
16 -11 1 286.97 13.60
-11 -16 1 306.17 12.10
-16 11 1 310.77 17.70
-16 13 -1 4.80 6.90
-13 -16 -1 19.30 5.90
16 -13 -1 9.60 7.30
-16 13 -1 2.10 2.50
-16 13 1 10.70 7.90
-13 -16 1 8.20 5.20
16 -13 1 15.30 7.80
13 16 1 11.10 7.70
16 -15 -1 9.40 8.00
-15 -16 -1 5.50 5.50
-16 15 -1 10.80 7.70
15 16 -1 9.60 7.00
15 16 1 8.40 8.00
16 -15 1 7.70 8.70
-15 -16 1 16.60 5.60
16 -17 -1 48.90 10.70
17 16 -1 49.99 9.00
-17 -16 -1 45.90 6.80
-17 -16 1 44.60 6.20
17 16 1 40.80 10.10
16 -17 1 52.59 11.10
17 14 -1 52.29 8.50
17 14 -1 58.69 6.30
14 -17 -1 62.29 10.70
17 14 -1 58.29 4.50
-17 -14 -1 56.79 6.40
14 -17 1 48.90 10.40
-17 -14 1 50.69 5.70
12 -17 -1 37.30 9.00
-17 -12 -1 41.00 5.10
17 12 -1 28.80 7.20
12 -17 1 26.70 8.80
-17 -10 -1 45.50 5.10
10 -17 -1 45.90 8.60
10 -17 1 41.60 8.80
17 10 1 38.90 7.60
-17 -8 -1 56.09 5.00
8 -17 -1 62.19 9.20
17 8 -1 62.19 7.70
17 8 1 63.49 8.10
8 -17 1 70.49 9.60
17 8 1 52.29 4.20
-17 -6 -1 43.60 5.20
6 -17 -1 54.69 8.40
17 6 -1 58.59 7.50
17 6 1 56.09 7.50
17 6 1 41.80 3.50
6 -17 1 45.80 7.90
17 4 -1 46.00 7.00
4 -17 -1 42.80 8.10
-17 -4 -1 44.10 4.50
17 4 1 42.10 3.50
4 -17 1 49.90 7.90
17 2 -1 -4.20 4.20
2 -17 -1 0.90 6.00
-17 -2 -1 8.70 3.50
-17 -2 -1 0.70 1.70
17 2 1 8.60 5.20
2 -17 1 3.80 5.60
17 0 -1 4.70 4.40
0 -17 -1 5.80 5.80
-17 0 -1 1.90 1.80
17 0 -1 -0.20 3.40
-17 0 1 2.60 3.30
0 -17 1 5.10 5.90
17 0 1 5.00 4.60
-17 0 1 0.50 1.20
17 -2 -1 54.59 5.60
17 -2 -1 42.70 6.20
-2 -17 -1 50.29 7.70
-2 -17 1 41.40 7.00
-17 2 1 49.40 4.70
17 -4 -1 119.29 7.90
-17 4 -1 130.79 7.70
-4 -17 -1 126.19 9.60
17 -4 1 126.19 8.10
-4 -17 1 126.09 9.30
17 -4 1 123.09 8.50
-17 6 -1 -0.40 1.90
-6 -17 -1 5.50 5.70
17 -6 -1 0.40 4.90
-17 6 1 -2.60 5.60
17 -6 1 2.80 4.30
-6 -17 1 -5.20 4.90
17 -6 1 3.00 5.50
17 -8 -1 20.00 6.60
-8 -17 -1 15.60 6.20
-17 8 -1 10.40 2.40
-8 -17 1 15.70 5.90
-17 8 1 21.00 7.60
17 -8 1 25.40 6.90
10 17 -1 1.20 6.40
-10 -17 -1 12.90 6.00
17 -10 -1 8.90 6.70
-17 10 -1 10.50 6.90
-17 10 -1 5.70 2.50
-10 -17 1 6.60 5.60
-17 10 1 18.40 7.50
17 -10 1 15.80 7.10
-12 -17 -1 57.99 7.60
12 17 -1 43.10 8.40
17 -12 -1 48.70 9.10
-17 12 -1 55.79 9.70
-12 -17 1 49.90 7.10
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17 -12 1 48.60 9.30
17 -14 -1 7.80 8.30
-14 -17 -1 0.60 5.60
-17 14 -1 5.10 7.30
-17 14 -1 1.40 2.80
14 17 1 7.60 8.10
-14 -17 1 1.50 5.70
17 -14 1 10.20 8.70
-17 14 1 21.20 9.10
16 17 -1 6.20 7.30
17 -16 -1 20.90 9.30
-17 16 -1 2.20 8.10
-16 -17 -1 8.00 5.90
-17 16 -1 0.70 2.80
16 17 1 5.00 8.50
17 -16 1 3.30 8.70
-16 -17 1 8.30 5.70
-18 -17 -1 12.20 6.10
18 17 -1 14.50 8.20
17 -18 -1 14.30 10.40
17 -18 1 12.30 10.30
-18 -17 1 8.70 7.00
18 17 1 7.40 9.20
-18 -15 -1 16.30 5.50
15 -18 -1 13.30 9.40
18 15 -1 18.90 7.50
15 -18 1 15.80 9.90
-18 -15 1 6.60 4.50
13 -18 -1 42.20 9.70
-18 -13 -1 55.39 5.90
18 13 -1 46.90 8.40
18 13 1 53.29 9.10
13 -18 1 49.99 10.40
11 -18 -1 31.90 8.70
-18 -11 -1 34.90 4.60
11 -18 1 31.70 9.00
18 11 1 27.40 7.70
9 -18 -1 2.30 7.20
18 9 -1 10.40 6.10
-18 -9 -1 8.20 3.60
18 9 1 -0.50 5.80
9 -18 1 3.30 6.60
18 9 1 -0.60 1.30
18 7 -1 8.10 5.60
7 -18 -1 6.70 6.90
-18 -7 -1 2.60 3.60
18 7 1 -2.20 5.40
7 -18 1 6.70 7.10
-18 -5 -1 38.60 4.00
5 -18 -1 37.30 8.00
18 5 -1 40.80 7.10
-18 -5 -1 40.60 4.80
18 5 1 32.30 3.20
5 -18 1 29.80 7.40
3 -18 -1 41.80 8.10
-18 -3 -1 42.00 4.40
3 -18 1 45.40 8.20
18 3 1 40.70 6.80
-18 -1 -1 53.69 6.40
18 1 -1 40.00 6.10
1 -18 -1 44.40 7.90
-18 -1 1 42.90 4.00
-18 -1 1 46.70 4.50
1 -18 1 38.10 7.70
18 1 1 61.29 7.60
-18 1 -1 19.60 2.50
18 -1 -1 37.70 4.90
18 -1 -1 29.20 5.80
-1 -18 -1 35.20 7.50
18 -1 1 39.50 7.20
-18 1 1 19.20 2.00
-1 -18 1 33.30 7.40
-18 3 -1 24.80 2.80
-3 -18 -1 42.50 7.60
-18 3 1 23.50 2.50
-3 -18 1 48.60 7.70
18 -3 1 48.60 6.50
18 -5 -1 5.50 5.20
-5 -18 -1 3.60 6.00
-18 5 -1 1.70 2.00
18 -5 1 -0.20 4.40
18 -5 1 -1.70 5.40
-5 -18 1 3.70 5.80
-7 -18 -1 2.00 6.10
-18 7 -1 0.00 2.10
18 -7 -1 1.00 5.50
18 -7 1 4.10 6.10
-18 7 1 3.10 6.60
-7 -18 1 6.60 5.90
-9 -18 -1 1.20 6.00
9 18 -1 -7.30 6.10
18 -9 -1 -5.80 5.90
-18 9 -1 0.20 2.10
18 -9 1 0.00 6.60
-18 9 1 -1.50 6.20
-9 -18 1 2.90 5.90
-18 11 -1 6.90 2.80
-18 11 -1 10.00 6.70
18 -11 -1 7.90 7.30
-11 -18 -1 12.00 6.30
11 18 -1 11.80 7.10
18 -11 1 11.20 7.70
-18 11 1 18.40 8.10
-11 -18 1 2.60 6.00
13 18 -1 24.40 8.40
-18 13 -1 25.00 8.70
18 -13 -1 27.10 9.00
-13 -18 -1 27.70 7.20
-13 -18 1 23.20 6.90
18 -13 1 22.20 8.70
-18 13 1 30.70 9.90
-15 -18 -1 128.49 10.00
15 18 -1 127.79 12.30
-18 15 -1 131.99 11.50
18 -15 -1 126.79 13.60
-18 15 -1 138.69 14.20
15 18 1 152.38 15.20
18 -15 1 134.69 13.80
-15 -18 1 144.29 9.90
18 -17 -1 29.10 11.20
-18 17 -1 10.50 3.90
17 18 -1 27.40 8.60
-17 -18 -1 31.50 7.20
17 18 1 19.90 10.00
-17 -18 1 27.40 6.70
18 -17 1 23.40 10.60
18 -19 -1 40.40 12.10
19 18 -1 30.20 9.00
-18 19 -1 13.70 4.30
18 -19 1 27.20 11.60
-19 -16 -1 81.69 7.90
19 16 -1 105.79 11.50
16 -19 -1 104.29 13.80
16 -19 1 101.69 14.00
-19 -14 -1 9.70 4.80
14 -19 -1 7.20 9.40
19 14 -1 5.20 7.00
14 -19 1 6.80 9.30
19 14 1 2.70 7.50
12 -19 -1 11.00 8.60
-19 -12 -1 7.10 4.20
12 -19 1 8.30 8.70
19 12 1 7.70 7.60
19 10 -1 36.20 7.60
-19 -10 -1 42.00 4.70
10 -19 -1 48.50 9.90
19 10 1 32.60 8.00
10 -19 1 44.40 9.90
8 -19 -1 28.90 8.30
19 8 -1 21.10 6.90
8 -19 1 25.60 8.30
19 8 1 19.60 6.70
-19 -6 -1 8.00 4.00
6 -19 -1 6.60 7.10
-19 -6 -1 0.00 3.00
19 6 -1 3.00 5.40
6 -19 1 5.50 6.90
-19 -4 -1 14.40 3.60
4 -19 -1 9.50 6.80
19 4 1 11.30 5.90
4 -19 1 9.00 6.90
-19 -2 -1 156.88 7.90
-19 -2 -1 142.79 6.90
19 2 -1 156.38 9.40
2 -19 -1 144.59 10.90
2 -19 1 148.49 10.90
19 2 1 146.09 10.20
19 0 -1 1.00 4.70
0 -19 -1 -2.10 6.30
-19 0 -1 -1.10 1.90
0 -19 1 2.00 6.30
-19 0 1 4.00 3.60
19 0 1 0.60 5.30
-19 0 1 -1.00 1.30
19 -2 -1 3.80 4.30
-19 2 -1 6.30 2.20
-2 -19 -1 0.70 6.20
19 -2 -1 6.70 5.10
-19 2 1 2.50 1.60
-2 -19 1 4.90 6.30
19 -4 -1 56.09 6.90
-4 -19 -1 46.80 8.10
19 -4 1 43.80 6.50
-4 -19 1 53.79 8.20
-6 -19 -1 8.00 6.60
19 -6 -1 21.80 6.40
-19 6 -1 9.40 2.60
-19 6 1 13.70 7.60
19 -6 1 12.50 6.70
19 -6 1 13.50 5.30
-6 -19 1 16.60 6.70
-8 -19 -1 1.70 6.10
-19 8 -1 0.90 2.20
19 -8 -1 -1.70 6.30
-19 8 1 1.60 6.50
-8 -19 1 1.40 6.10
19 -8 1 3.70 6.90
-19 10 -1 -1.50 2.40
10 19 -1 1.20 7.00
19 -10 -1 5.90 7.10
-10 -19 -1 6.00 6.60
-19 10 -1 10.50 6.80
-19 10 1 1.00 7.00
-10 -19 1 2.40 6.20
19 -10 1 4.10 7.60
19 -12 -1 11.10 8.20
-19 12 -1 6.20 3.10
-12 -19 -1 17.40 7.00
12 19 -1 5.90 7.90
-19 12 -1 4.20 7.10
19 -12 1 11.10 8.50
-19 12 1 12.20 8.20
-12 -19 1 15.50 6.90
-14 -19 -1 43.40 8.00
19 -14 -1 45.50 10.50
-19 14 -1 37.20 10.00
-14 -19 1 36.90 7.70
14 19 1 19.60 9.50
19 -14 1 49.70 10.60
-19 14 1 40.60 11.10
-19 16 -1 10.60 3.80
16 19 -1 23.30 8.70
-19 16 -1 29.90 10.30
19 -16 -1 18.80 10.30
-16 -19 -1 18.40 7.30
19 -16 1 22.10 10.20
16 19 1 22.80 9.90
-16 -19 1 16.00 7.10
18 19 -1 39.90 9.50
19 -18 -1 30.90 11.60
-18 -19 -1 37.90 7.60
18 19 1 32.40 11.00
19 -18 1 49.40 12.80
19 -20 -1 26.30 12.50
20 19 -1 44.70 9.70
19 -20 1 36.00 13.30
17 -20 -1 -0.50 10.40
20 17 -1 8.00 8.10
20 17 1 7.70 8.90
17 -20 1 9.40 10.90
15 -20 -1 1.20 9.70
20 15 1 1.40 7.70
15 -20 1 8.30 10.10
-20 -13 -1 11.40 4.60
13 -20 -1 8.90 9.30
13 -20 1 10.00 9.80
20 13 1 2.60 7.60
20 11 -1 33.20 8.10
11 -20 -1 23.40 8.90
20 11 1 30.10 8.40
11 -20 1 29.90 9.60
9 -20 -1 31.70 9.20
20 9 -1 30.40 7.60
20 9 1 30.50 7.90
9 -20 1 35.00 9.70
20 7 -1 21.10 6.80
7 -20 -1 21.30 8.60
20 7 1 25.00 7.10
7 -20 1 17.10 7.90
5 -20 -1 116.99 11.00
-20 -5 -1 96.79 6.30
20 5 -1 117.89 9.90
-20 -5 -1 98.79 5.40
5 -20 1 103.19 10.90
20 5 1 112.49 9.90
-20 -3 -1 11.80 3.80
20 3 -1 20.60 5.80
3 -20 -1 8.00 7.20
3 -20 1 14.90 7.40
20 3 1 16.80 6.40
1 -20 -1 46.40 8.70
20 1 -1 50.19 6.90
1 -20 1 49.50 8.50
-20 -1 1 48.10 4.90
-20 -1 1 46.30 4.60
20 1 1 51.59 7.90
20 -1 -1 60.99 6.30
-20 1 -1 58.79 6.80
20 -1 -1 54.49 7.40
-1 -20 -1 59.89 9.30
-20 1 1 60.89 5.20
-1 -20 1 61.99 9.00
-3 -20 -1 5.60 6.70
-20 3 -1 4.20 2.20
20 -3 -1 9.00 5.20
20 -3 1 3.40 4.90
-3 -20 1 10.90 6.90
-20 3 1 3.40 1.80
20 -5 -1 0.50 5.50
-20 5 -1 -0.10 2.10
-5 -20 -1 3.60 6.70
20 -5 1 -0.60 6.40
-20 5 1 2.80 1.90
20 -5 1 6.90 5.10
-5 -20 1 -0.30 6.30
-7 -20 -1 49.50 8.70
20 -7 -1 54.09 8.30
-7 -20 1 50.79 8.60
20 -7 1 37.20 8.50
-20 7 1 41.60 9.70
-9 -20 -1 81.29 9.70
9 20 -1 62.89 9.40
20 -9 -1 72.69 9.90
-9 -20 1 67.19 9.20
20 -9 1 75.99 10.30
-20 9 1 70.19 12.00
20 -11 -1 20.00 8.60
-11 -20 -1 22.00 7.70
-20 11 -1 22.20 9.00
11 20 -1 29.80 9.00
20 -11 1 36.90 9.70
-11 -20 1 33.70 8.10
-20 11 1 32.20 9.90
-20 13 -1 13.40 8.60
-20 13 -1 8.70 3.50
13 20 -1 17.60 9.00
20 -13 -1 3.70 8.90
-13 -20 -1 11.80 7.30
-13 -20 1 11.60 7.20
20 -13 1 23.60 10.00
-20 13 1 8.50 9.10
-15 -20 -1 7.80 7.40
-20 15 -1 0.30 3.20
-20 15 -1 3.20 8.20
20 -15 -1 9.00 9.70
15 20 1 5.30 9.60
20 -15 1 13.90 9.90
-20 15 1 -5.20 9.40
-15 -20 1 -1.30 7.00
17 20 -1 38.20 10.00
-17 -20 -1 55.29 8.70
-20 17 -1 51.19 12.50
20 -17 -1 47.70 12.20
17 20 1 39.60 11.60
20 -17 1 54.89 12.50
-17 -20 1 59.89 9.40
-20 19 -1 22.40 4.80
19 20 -1 33.90 10.00
20 -19 -1 50.19 13.20
20 -19 1 37.90 12.60
-20 21 -1 8.50 4.20
20 -21 -1 -1.90 10.80
21 20 -1 19.80 8.80
20 -21 1 12.90 11.30
21 20 1 10.00 9.20
18 -21 -1 44.60 12.70
21 18 -1 38.60 9.90
21 18 1 21.60 10.10
18 -21 1 47.00 13.50
16 -21 -1 41.20 12.10
21 16 1 29.10 9.90
16 -21 1 39.50 11.80
14 -21 -1 101.59 14.10
21 14 1 108.69 12.20
14 -21 1 108.99 14.60
21 12 -1 7.40 7.30
12 -21 -1 1.10 9.40
21 12 1 4.80 8.20
12 -21 1 -0.10 9.30
21 10 -1 14.20 7.30
10 -21 -1 25.60 10.40
21 10 1 22.00 7.60
10 -21 1 25.60 9.60
21 8 -1 17.70 6.80
8 -21 -1 4.40 8.40
8 -21 1 7.40 8.30
6 -21 -1 122.79 12.10
21 6 -1 116.69 10.00
21 6 1 133.29 11.10
6 -21 1 117.59 12.10
-21 -4 -1 84.09 5.60
4 -21 -1 88.59 11.20
21 4 1 84.59 10.00
4 -21 1 92.09 11.00
21 2 -1 46.20 7.20
-21 -2 -1 56.79 6.60
2 -21 -1 52.79 9.40
2 -21 1 49.90 9.50
21 2 1 40.70 7.60
21 0 -1 12.80 5.90
0 -21 -1 13.90 7.80
-21 0 -1 1.80 2.30
21 0 1 5.10 6.40
-21 0 1 20.50 4.50
0 -21 1 13.80 7.80
-21 0 1 8.90 1.90
-2 -21 -1 58.09 9.50
21 -2 -1 59.29 6.80
-2 -21 1 65.39 9.80
21 -2 1 52.19 7.40
-21 2 1 55.59 5.80
21 -4 -1 46.10 7.20
-21 4 -1 22.40 3.10
-4 -21 -1 36.00 8.60
-21 4 1 23.00 2.80
21 -4 1 42.40 7.10
-4 -21 1 51.09 9.10
21 -6 -1 7.10 6.70
-21 6 -1 5.40 2.60
-6 -21 -1 8.40 7.60
-6 -21 1 6.70 7.20
-21 6 1 17.30 8.30
-21 6 1 3.10 2.30
21 -6 1 9.40 7.40
-8 -21 -1 7.40 7.40
-21 8 -1 1.90 2.60
21 -8 -1 7.40 7.30
-8 -21 1 5.80 7.30
21 -8 1 14.00 8.30
-21 8 1 9.40 8.20
10 21 -1 15.80 8.60
21 -10 -1 21.70 8.80
-21 10 -1 8.20 3.20
-10 -21 -1 18.20 8.00
-21 10 -1 14.60 8.10
-21 10 1 12.10 8.20
21 -10 1 15.70 9.00
-10 -21 1 11.80 7.60
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-8 -10 -2 96.79 7.60
8 10 -2 99.89 6.60
-10 8 2 109.19 9.90
10 -8 2 100.29 8.00
-8 -10 2 95.69 6.00
10 10 -2 415.96 11.30
-10 10 -2 410.26 14.10
-10 -10 -2 418.26 13.40
10 10 -2 400.26 13.40
-10 10 -2 410.06 15.00
10 -10 -2 391.46 14.30
10 10 -2 405.76 11.10
-10 -10 2 414.86 11.60
10 -10 2 389.56 14.40
11 9 -2 78.29 4.10
-9 11 -2 74.59 6.70
-9 11 -2 87.79 7.60
9 -11 -2 70.69 7.30
11 9 -2 80.39 4.50
-11 -9 -2 76.09 6.90
11 9 -2 78.29 6.60
9 -11 2 82.19 7.60
-7 11 -2 19.60 3.30
7 -11 -2 20.20 5.60
11 7 -2 28.50 4.80
-11 -7 -2 24.70 5.50
11 7 -2 24.30 2.80
11 7 2 30.40 6.30
7 -11 2 27.10 5.60
-5 11 -2 270.67 10.60
11 5 -2 257.17 9.70
5 -11 -2 254.17 10.90
-11 -5 -2 250.57 9.80
5 -11 2 262.27 10.90
11 5 2 260.07 11.60
11 5 2 242.98 8.70
11 3 -2 44.10 4.70
3 -11 -2 46.30 6.60
3 -11 2 35.40 4.10
3 -11 2 39.70 5.90
11 3 2 39.30 6.10
11 3 2 36.90 4.20
-11 -1 -2 113.99 6.60
1 -11 -2 121.99 8.20
11 1 -2 111.19 4.70
11 1 -2 122.69 6.80
1 -11 2 130.29 8.00
11 1 2 122.09 5.80
-11 -1 2 108.39 5.40
11 1 2 119.49 7.20
-1 -11 -2 200.48 9.80
-11 1 -2 207.68 8.30
11 -1 -2 183.78 6.90
-11 1 2 191.88 7.50
11 -1 2 193.88 8.70
-1 -11 2 208.68 9.20
-11 3 -2 1.80 1.60
11 -3 -2 4.80 3.60
3 11 -2 5.70 3.20
3 11 -2 2.30 1.40
-3 -11 -2 3.90 5.10
-11 3 2 6.00 4.80
-11 3 2 6.10 5.00
11 -3 2 3.30 3.50
-3 -11 2 6.10 4.30
-11 5 -2 58.99 5.50
-5 -11 -2 58.89 7.20
11 -5 -2 60.49 6.10
5 11 -2 62.49 6.00
5 11 -2 58.29 4.90
11 -5 2 61.29 6.70
-5 -11 2 57.29 5.70
-11 5 2 66.99 8.40
-11 7 -2 4.60 1.90
7 11 -2 8.70 3.70
-7 -11 -2 11.20 5.20
11 -7 -2 13.20 4.80
-7 -11 2 13.40 4.10
-11 7 2 9.50 5.60
11 -7 2 15.00 3.50
11 -7 2 15.80 5.40
-9 -11 -2 26.70 5.80
9 11 -2 35.70 5.30
11 -9 -2 30.10 6.00
-9 -11 2 29.10 4.50
11 -9 2 23.70 6.10
-11 9 2 25.40 7.20
11 11 -2 14.10 4.70
11 -11 -2 0.30 5.50
-11 11 -2 4.20 4.80
11 11 -2 7.30 3.70
-11 -11 -2 -0.30 5.00
-11 11 -2 -0.10 2.00
11 11 -2 2.10 1.30
-11 -11 2 0.30 3.70
11 -11 2 2.60 5.70
10 -12 -2 149.88 9.70
-12 -10 -2 151.58 8.60
12 10 -2 159.98 6.50
12 10 -2 154.18 5.70
-10 12 -2 153.28 9.40
-10 12 -2 148.09 10.00
10 -12 2 142.99 9.60
12 8 -2 11.90 4.60
8 -12 -2 15.10 5.90
-12 -8 -2 9.60 4.90
12 8 2 11.50 5.80
8 -12 2 11.90 5.30
6 -12 -2 31.20 6.30
-6 12 -2 9.50 2.20
12 6 -2 19.20 4.60
-12 -6 -2 19.30 5.10
12 6 2 12.60 5.50
6 -12 2 19.90 5.60
4 -12 -2 19.50 5.70
-12 -4 -2 13.90 4.80
12 4 -2 19.00 3.90
12 4 2 7.80 4.90
4 -12 2 13.40 3.70
4 -12 2 24.10 5.50
12 4 2 10.00 1.80
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12 2 -2 67.39 3.50
2 -12 -2 72.19 7.40
-12 -2 -2 65.39 5.70
12 2 2 73.39 6.60
12 2 2 66.89 4.70
2 -12 2 75.09 6.90
0 -12 -2 3.00 5.10
-12 0 -2 1.20 1.70
12 0 -2 6.60 2.90
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-12 0 2 6.80 3.50
0 -12 2 2.90 4.40
-2 -12 -2 118.39 8.60
12 -2 -2 108.89 5.80
-12 2 -2 110.69 6.60
-12 2 2 112.59 6.50
-2 -12 2 115.79 7.60
12 -4 -2 9.30 4.10
-4 -12 -2 12.50 5.60
-12 4 -2 5.70 1.80
4 12 -2 12.30 3.90
-12 4 2 12.10 5.60
12 -4 2 11.90 4.00
-4 -12 2 12.90 4.60
6 12 -2 46.40 4.90
-6 -12 -2 60.89 7.20
12 -6 -2 49.70 5.90
-12 6 -2 48.60 5.60
-6 -12 2 57.39 6.10
-12 6 2 62.09 8.90
12 -6 2 57.69 6.90
12 -6 2 53.69 5.10
-12 8 -2 283.67 11.20
12 -8 -2 297.97 11.50
8 12 -2 276.87 10.40
-8 -12 -2 270.07 11.30
8 12 -2 276.87 9.50
-12 8 2 292.37 14.90
-8 -12 2 276.37 10.20
12 -8 2 272.67 12.00
-10 -12 -2 174.48 9.30
10 12 -2 171.08 7.10
-12 10 -2 168.08 9.40
12 -10 -2 170.08 9.90
10 12 -2 165.48 8.90
-12 10 -2 159.68 10.40
-10 -12 2 169.18 8.00
12 -10 2 163.28 10.10
12 12 -2 55.09 4.70
12 12 -2 69.09 7.20
12 12 -2 58.59 5.70
-12 -12 -2 54.39 6.90
12 -12 -2 60.39 8.20
-12 12 -2 58.79 8.40
-12 -12 2 60.79 5.90
12 -12 2 67.59 8.60
-11 13 -2 2.60 5.10
-11 13 -2 -0.20 2.00
11 -13 -2 10.40 6.20
-13 -11 -2 7.30 5.30
13 11 -2 8.20 3.50
13 11 2 8.60 6.40
11 -13 2 7.00 6.30
9 -13 -2 785.92 23.50
-13 -9 -2 863.21 21.40
-9 13 -2 830.92 23.70
13 9 -2 817.62 22.20
13 9 2 808.92 25.00
9 -13 2 786.62 23.70
-13 -7 -2 395.36 12.50
-7 13 -2 381.46 14.00
7 -13 -2 381.96 14.60
13 7 -2 390.26 13.20
13 7 2 372.26 11.90
7 -13 2 373.46 14.30
13 7 2 388.26 15.70
5 -13 -2 23.40 6.30
-13 -5 -2 17.20 5.10
5 -13 2 16.20 5.70
13 5 2 23.90 6.10
5 -13 2 24.50 4.20
-13 -3 -2 1.50 1.80
13 3 -2 -0.30 3.30
3 -13 -2 3.70 5.30
3 -13 2 -2.50 4.60
13 3 2 0.90 1.30
13 3 2 2.50 4.30
1 -13 -2 25.50 6.10
13 1 -2 23.10 4.40
13 1 -2 28.90 3.10
13 1 2 23.20 4.90
-13 -1 2 29.80 3.80
1 -13 2 24.20 5.50
-13 1 -2 47.70 5.60
13 -1 -2 42.70 4.20
-1 -13 -2 46.70 6.90
-1 -13 2 50.79 6.40
-13 1 2 46.50 5.00
-13 3 -2 316.77 10.80
13 -3 -2 297.97 10.00
-3 -13 -2 282.47 11.80
-3 -13 2 311.07 11.60
13 -3 2 299.97 11.00
-13 3 2 309.77 14.90
-5 -13 -2 6.10 5.20
13 -5 -2 11.00 4.30
-13 5 -2 4.20 1.80
5 13 -2 5.20 3.90
-5 -13 2 8.90 4.50
13 -5 2 15.40 5.40
-13 5 2 14.60 6.00
-7 -13 -2 42.90 6.90
13 -7 -2 43.80 6.30
13 -7 2 53.69 7.30
-7 -13 2 39.90 5.70
13 -7 2 40.00 5.00
-13 7 2 39.70 7.80
-9 -13 -2 53.59 7.20
9 13 -2 46.50 6.00
13 -9 -2 47.00 7.20
9 13 -2 43.90 4.90
-13 9 2 54.59 9.20
-9 -13 2 47.10 5.90
13 -9 2 59.49 7.90
13 -11 -2 756.22 22.90
-13 11 -2 794.42 23.10
-13 11 -2 787.02 24.80
-11 -13 -2 782.82 21.60
11 13 -2 784.92 21.90
11 13 -2 789.22 19.80
13 -11 2 746.73 23.10
-11 -13 2 791.92 20.20
-13 -13 -2 141.99 8.90
13 13 -2 141.59 6.40
13 13 -2 131.79 9.40
-13 13 -2 141.49 10.00
13 -13 -2 128.39 10.80
-13 13 -2 127.69 10.70
-13 -13 2 127.99 7.20
13 -13 2 124.69 10.40
14 12 -2 0.10 1.20
14 12 -2 11.10 3.90
-12 14 -2 1.50 2.30
-14 -12 -2 1.50 5.10
12 -14 -2 -1.00 6.30
-12 14 -2 -4.70 5.30
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12 -14 2 1.90 6.30
-10 14 -2 9.30 2.60
-14 -10 -2 13.50 5.40
10 -14 -2 17.20 6.70
14 10 -2 20.30 5.60
10 -14 2 28.00 7.30
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-14 -8 -2 23.40 5.50
14 8 -2 18.00 5.40
8 -14 -2 15.90 6.40
14 8 2 23.30 6.70
8 -14 2 23.00 6.70
-14 -6 -2 81.69 7.20
14 6 -2 97.19 7.60
6 -14 -2 92.89 8.50
14 6 2 82.19 5.90
6 -14 2 100.39 6.80
6 -14 2 92.89 9.00
14 6 2 92.09 9.20
4 -14 -2 3.10 5.80
14 4 -2 2.10 3.70
14 4 2 0.30 4.70
14 4 2 0.60 1.30
4 -14 2 -0.20 5.10
4 -14 2 1.40 3.40
2 -14 -2 81.59 8.60
14 2 -2 62.79 6.00
-14 -2 2 47.30 3.70
2 -14 2 56.19 7.10
14 2 2 69.99 7.30
0 -14 -2 283.27 12.10
14 0 -2 290.57 8.50
-14 0 -2 291.67 10.30
0 -14 2 287.57 11.70
14 0 2 287.07 11.50
-14 0 2 284.67 9.00
-14 2 -2 6.10 1.90
-2 -14 -2 14.70 5.90
14 -2 -2 14.00 3.80
-14 2 2 17.70 4.40
14 -2 2 12.40 4.70
-2 -14 2 13.30 5.30
14 -4 -2 149.99 7.60
-4 -14 -2 157.18 9.40
-14 4 -2 159.78 8.10
-14 4 2 154.88 11.80
-4 -14 2 165.08 9.00
14 -4 2 149.39 8.30
6 14 -2 43.80 6.10
14 -6 -2 53.69 6.50
-6 -14 -2 41.60 7.10
-14 6 2 36.70 7.90
14 -6 2 52.39 7.20
-6 -14 2 55.49 6.60
14 -6 2 48.30 5.40
14 -8 -2 185.28 9.90
-8 -14 -2 183.68 10.40
-14 8 -2 178.18 9.40
-8 -14 2 181.78 9.10
14 -8 2 171.08 10.60
-14 8 2 176.58 13.00
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14 -10 -2 31.60 6.80
-10 -14 -2 28.10 6.70
-14 10 -2 43.80 7.50
-10 -14 2 43.30 6.00
-14 10 2 40.20 9.00
14 -10 2 43.40 7.80
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14 -12 -2 61.69 8.90
-14 12 -2 61.89 9.10
12 14 -2 54.99 5.40
12 14 -2 75.69 7.80
-12 -14 2 64.89 6.70
14 -12 2 60.39 9.10
-14 14 -2 61.89 9.40
14 14 -2 63.19 8.00
14 14 -2 58.49 5.10
-14 -14 -2 65.99 7.80
14 -14 -2 70.19 9.80
14 14 2 72.69 10.20
14 -14 2 68.29 10.00
-14 -14 2 53.49 6.40
-15 -13 -2 61.19 7.30
15 13 -2 50.49 4.40
-13 15 -2 56.79 8.80
13 -15 -2 59.59 9.40
15 13 -2 62.39 5.50
15 13 2 50.79 9.40
13 -15 2 51.59 9.00
15 11 -2 67.29 7.90
15 11 -2 63.79 4.50
11 -15 -2 85.19 9.80
-15 -11 -2 60.09 7.00
15 11 2 60.19 9.20
11 -15 2 71.09 9.30
9 -15 -2 63.89 8.70
15 9 -2 71.39 7.60
-15 -9 -2 64.19 6.70
9 -15 2 47.80 8.10
15 9 2 53.89 8.80
7 -15 -2 41.90 7.60
15 7 -2 38.90 6.40
-15 -7 -2 46.00 6.20
15 7 2 41.80 7.50
7 -15 2 42.90 7.50
5 -15 -2 40.50 7.10
-15 -5 -2 47.10 6.20
5 -15 2 43.50 7.10
5 -15 2 41.50 5.70
15 5 2 45.20 6.80
15 3 -2 -0.60 3.80
-15 -3 -2 5.80 2.10
3 -15 -2 7.50 6.10
15 3 2 2.80 1.80
3 -15 2 8.70 5.90
15 3 2 5.60 5.10
15 1 -2 21.80 5.20
1 -15 -2 16.70 6.50
15 1 -2 24.90 3.20
-15 -1 2 20.70 3.70
1 -15 2 20.00 6.20
15 1 2 25.00 5.60
-1 -15 -2 3.60 5.80
15 -1 -2 11.40 3.60
-15 1 -2 7.30 2.20
-1 -15 2 11.80 5.50
15 -1 2 8.30 4.80
-15 1 2 11.20 4.20
-15 3 -2 68.99 6.50
15 -3 -2 65.19 6.00
-3 -15 -2 65.99 8.30
-3 -15 2 65.09 7.80
15 -3 2 74.59 7.30
-15 3 2 66.99 9.70
5 15 -2 32.60 5.50
-5 -15 -2 35.50 7.00
15 -5 -2 35.30 5.60
-15 5 2 30.40 7.70
-5 -15 2 47.00 6.70
15 -5 2 33.40 5.00
-7 -15 -2 29.00 7.00
15 -7 -2 21.80 5.90
7 15 -2 25.50 5.80
15 -7 2 24.20 4.90
-15 7 2 30.30 7.90
-7 -15 2 27.50 5.90
15 -7 2 23.30 6.70
-15 9 -2 15.40 2.90
15 -9 -2 22.60 6.40
-9 -15 -2 33.30 7.10
-9 -15 2 33.10 6.10
-15 9 2 20.60 7.60
15 -9 2 36.10 7.80
11 15 -2 117.29 9.20
15 -11 -2 93.79 9.20
-15 11 -2 113.29 9.10
-15 11 -2 86.99 10.40
11 15 -2 107.99 6.90
-11 -15 -2 101.59 9.10
-15 11 2 114.49 12.40
-11 -15 2 113.99 8.10
15 -11 2 101.49 10.40
13 15 -2 17.30 2.20
15 -13 -2 35.60 8.40
13 15 -2 37.30 6.60
-13 -15 -2 27.50 6.70
-15 13 -2 28.80 7.30
-15 13 -2 12.30 3.10
15 -13 2 34.50 8.90
-13 -15 2 40.50 6.10
15 15 -2 1.80 1.50
-15 15 -2 -1.30 2.60
15 15 -2 7.50 6.10
-15 15 -2 4.00 6.50
-15 -15 -2 2.80 6.00
15 -15 -2 0.90 7.70
-15 -15 2 1.10 4.90
15 -15 2 7.30 8.10
15 15 2 0.20 7.80
14 -16 -2 40.60 9.40
-14 16 -2 17.90 3.60
16 14 -2 19.90 2.00
16 14 2 24.60 9.00
14 -16 2 31.20 8.80
12 -16 -2 33.60 8.50
16 12 -2 11.60 6.10
-16 -12 -2 33.10 6.00
16 12 2 26.00 8.00
12 -16 2 20.80 7.60
-16 -10 -2 10.60 5.20
-10 16 -2 4.10 2.50
10 -16 -2 11.80 6.70
16 10 -2 15.40 5.80
16 10 2 9.80 6.70
10 -16 2 15.10 7.50
8 -16 -2 24.70 7.40
16 8 -2 22.20 5.80
-16 -8 -2 14.30 5.50
8 -16 2 15.70 6.70
6 -16 -2 62.49 8.60
-16 -6 -2 72.09 6.90
16 6 2 72.89 8.10
6 -16 2 57.89 8.10
16 6 2 49.80 5.20
4 -16 -2 29.20 6.80
16 4 -2 23.40 5.20
16 4 2 19.70 6.10
4 -16 2 23.60 5.10
4 -16 2 20.90 6.90
16 2 -2 52.49 6.30
2 -16 -2 49.40 8.30
16 2 2 46.50 6.80
2 -16 2 53.09 8.10
0 -16 -2 54.39 8.20
16 0 -2 47.00 4.60
-16 0 2 52.39 5.20
0 -16 2 58.69 8.10
16 -2 -2 330.27 10.80
-16 2 -2 345.37 12.00
-2 -16 -2 335.27 14.30
16 -2 2 341.47 12.90
-2 -16 2 337.27 13.80
16 -4 -2 18.10 4.90
-4 -16 -2 23.30 6.80
-4 -16 2 12.50 5.90
-16 4 2 17.60 6.80
6 16 -2 4.20 5.00
-6 -16 -2 8.10 6.30
16 -6 -2 3.80 5.00
-16 6 -2 4.40 2.10
-6 -16 2 10.20 5.60
16 -6 2 3.50 4.20
16 -6 2 -1.10 5.80
-16 6 2 5.50 6.30
-16 8 -2 3.70 2.20
-8 -16 -2 2.00 6.10
8 16 -2 -1.90 5.10
16 -8 -2 2.20 5.50
16 -8 2 4.70 6.30
-8 -16 2 0.90 5.20
-16 8 2 4.90 6.70
10 16 -2 60.59 6.40
16 -10 -2 63.89 8.80
-10 -16 -2 54.79 8.00
-10 -16 2 64.99 7.90
16 -10 2 57.39 9.00
-16 10 2 58.59 10.60
16 -12 -2 51.99 8.80
-16 12 -2 43.00 8.30
-12 -16 -2 48.50 7.70
12 16 -2 44.30 7.20
-16 12 2 48.40 10.50
-12 -16 2 40.50 6.70
16 -12 2 39.50 8.60
-14 -16 -2 79.19 8.90
-16 14 -2 85.79 10.50
16 -14 -2 102.29 11.40
14 16 -2 86.39 9.20
14 16 -2 89.79 6.40
16 -14 2 105.19 12.20
-14 -16 2 85.19 8.00
16 -16 -2 -3.30 8.60
-16 -16 -2 10.20 6.50
-16 16 -2 2.30 2.90
-16 16 -2 7.00 7.30
16 16 -2 1.80 1.80
16 16 -2 6.40 6.60
16 -16 2 6.60 8.90
-16 -16 2 2.10 5.30
16 16 2 1.70 8.50
17 15 -2 49.00 5.00
15 -17 -2 61.49 11.00
-17 -15 -2 73.79 8.40
15 -17 2 60.79 10.80
17 15 2 67.49 11.60
13 -17 -2 2.00 8.00
17 13 -2 1.90 5.90
-13 17 -2 -0.90 2.50
-17 -13 -2 8.40 5.70
13 -17 2 7.60 7.70
17 13 2 8.70 7.80
-11 17 -2 2.60 2.50
11 -17 -2 6.40 7.60
-17 -11 -2 15.90 5.50
17 11 -2 12.40 6.00
11 -17 2 16.40 8.10
17 11 2 8.50 7.40
9 -17 -2 95.99 10.80
-17 -9 -2 83.89 7.30
17 9 -2 92.99 8.60
9 -17 2 96.79 10.20
17 7 -2 258.87 11.80
7 -17 -2 221.58 12.50
-17 -7 -2 221.68 9.80
17 7 2 250.67 9.90
7 -17 2 228.38 12.70
17 7 2 231.18 12.20
17 5 -2 351.56 13.40
5 -17 -2 328.57 14.70
-17 -5 -2 313.77 11.70
5 -17 2 327.27 14.60
17 5 2 357.86 12.00
17 5 2 352.06 14.50
17 3 -2 27.70 5.50
3 -17 -2 33.30 7.30
17 3 2 39.80 6.90
3 -17 2 36.10 7.80
17 1 -2 28.10 3.50
17 1 -2 22.80 5.50
1 -17 -2 21.20 7.40
-17 -1 2 28.60 4.30
1 -17 2 37.00 7.50
-1 -17 -2 25.60 7.30
17 -1 -2 35.20 4.70
17 -1 2 28.10 6.20
-1 -17 2 31.40 6.90
-17 1 2 41.00 5.40
-3 -17 -2 8.00 6.50
-17 3 -2 -0.10 2.10
17 -3 -2 7.40 4.50
17 -3 2 11.90 5.10
-3 -17 2 9.20 6.10
-17 5 -2 4.50 2.20
-5 -17 -2 8.00 6.80
17 -5 -2 10.20 5.10
17 -5 2 12.20 4.70
-17 5 2 8.80 6.90
-5 -17 2 12.50 6.10
7 17 -2 10.30 5.50
17 -7 -2 7.00 5.60
-17 7 -2 5.80 2.30
-7 -17 -2 11.40 6.40
17 -7 2 13.00 6.50
-17 7 2 4.00 6.50
-7 -17 2 10.00 5.90
17 -7 2 10.80 4.70
9 17 -2 87.29 9.40
17 -9 -2 96.69 9.40
-9 -17 -2 75.19 9.20
-17 9 -2 81.89 8.10
17 -9 2 91.39 10.30
-17 9 2 111.79 13.40
-9 -17 2 78.99 8.40
17 -11 -2 59.89 9.10
-11 -17 -2 47.40 8.00
11 17 -2 63.49 7.70
-17 11 -2 48.20 8.90
-17 11 2 66.09 11.30
-11 -17 2 60.89 7.70
17 -11 2 56.49 9.90
13 17 -2 3.90 1.90
17 -13 -2 9.30 8.10
-17 13 -2 14.60 7.30
13 17 -2 9.00 6.20
-13 -17 -2 8.30 6.50
-17 13 -2 1.80 2.90
-13 -17 2 -1.70 5.80
17 -13 2 14.90 8.20
-17 13 2 15.70 9.00
15 17 -2 16.90 7.00
-17 15 -2 5.10 3.10
15 17 -2 6.80 2.10
-15 -17 -2 16.10 6.90
17 -15 -2 15.80 9.50
-17 15 -2 6.20 7.10
17 -15 2 10.50 9.20
15 17 2 4.00 8.60
-15 -17 2 8.60 6.00
-17 -17 -2 38.40 7.70
17 -17 -2 23.20 10.10
-17 17 -2 22.30 4.30
17 17 -2 17.40 2.40
-17 17 -2 47.50 10.60
17 -17 2 23.90 10.90
17 17 2 37.50 10.60
-18 -16 -2 9.10 6.40
-16 18 -2 1.20 3.10
18 16 -2 1.60 1.70
16 -18 -2 2.00 9.40
18 16 2 3.10 9.40
16 -18 2 5.60 9.50
18 14 -2 55.29 8.70
-18 -14 -2 65.79 7.40
14 -18 -2 58.79 11.20
14 -18 2 70.59 11.50
18 14 2 62.49 11.60
12 -18 -2 10.90 8.50
-12 18 -2 4.30 2.90
18 12 -2 12.50 6.60
-18 -12 -2 7.40 5.50
18 12 2 8.70 8.00
12 -18 2 1.40 8.10
-18 -10 -2 41.50 6.20
18 10 -2 34.60 7.40
10 -18 -2 36.60 8.90
10 -18 2 32.10 8.60
18 8 -2 2.80 5.30
8 -18 -2 1.70 6.40
-18 -8 -2 -6.70 4.90
18 8 2 -4.10 5.70
8 -18 2 5.00 6.90
18 8 2 -1.50 2.00
6 -18 -2 108.69 10.20
-18 -6 -2 97.29 7.70
6 -18 2 112.39 10.50
18 6 2 103.39 10.20
18 6 2 112.19 7.10
4 -18 -2 16.20 6.90
18 4 -2 18.60 5.30
4 -18 2 30.50 7.80
18 4 2 15.70 6.10
2 -18 -2 108.59 9.80
18 2 -2 127.39 9.10
-18 -2 -2 113.79 8.00
2 -18 2 112.49 10.00
-18 0 -2 23.70 3.00
18 0 -2 38.60 4.60
0 -18 -2 39.40 8.10
18 0 2 39.50 6.70
-18 0 2 45.90 5.20
0 -18 2 29.10 7.30
-2 -18 -2 12.70 6.80
-18 2 -2 3.00 2.20
18 -2 -2 7.60 4.40
18 -2 2 12.50 5.20
-2 -18 2 1.80 5.90
-4 -18 -2 0.90 6.30
-18 4 -2 0.40 2.00
18 -4 -2 4.90 4.90
-18 4 2 1.80 6.10
-4 -18 2 6.30 6.40
6 18 -2 22.80 6.10
18 -6 -2 39.60 6.80
-6 -18 -2 23.70 7.30
-18 6 2 31.40 8.40
-6 -18 2 22.60 7.00
18 -6 2 24.20 5.50
-8 -18 -2 10.70 6.80
-18 8 -2 7.80 2.70
18 -8 -2 18.90 6.70
8 18 -2 15.30 6.40
18 -8 2 16.50 7.30
-8 -18 2 14.50 6.40
-18 8 2 5.60 7.30
18 -10 -2 8.10 7.00
-18 10 -2 2.20 2.50
-10 -18 -2 0.90 6.70
-10 -18 2 7.60 6.00
-18 10 2 0.70 6.80
18 -10 2 -3.60 7.30
12 18 -2 197.48 12.00
-12 -18 -2 180.88 11.50
18 -12 -2 190.78 13.10
-18 12 -2 187.38 13.90
12 18 -2 193.58 9.60
-18 12 -2 191.58 11.90
-18 12 2 185.58 16.10
-12 -18 2 193.98 11.10
18 -12 2 197.38 13.30
-18 14 -2 4.20 3.20
-14 -18 -2 10.10 7.00
-18 14 -2 7.40 7.10
14 18 -2 4.40 2.10
18 -14 -2 8.20 8.70
14 18 -2 16.70 6.80
18 -14 2 10.90 9.20
-14 -18 2 11.20 6.60
16 18 -2 87.09 10.20
-16 -18 -2 78.79 9.20
18 -16 -2 84.69 12.60
16 18 -2 65.89 6.80
-18 16 -2 71.69 11.90
18 -16 2 86.79 13.20
16 18 2 73.99 12.40
-16 -18 2 74.09 9.00
18 -18 -2 25.00 11.10
-18 -18 -2 26.20 7.70
-18 18 -2 11.20 4.10
18 18 2 36.50 11.20
18 -18 2 22.20 11.80
-19 -17 -2 14.00 6.90
17 -19 -2 16.60 10.80
-17 19 -2 6.40 3.70
17 -19 2 28.70 11.50
19 17 2 7.10 9.90
19 15 -2 3.70 7.10
15 -19 -2 1.60 9.20
-15 19 -2 1.50 3.10
-19 -15 -2 9.70 6.20
15 -19 2 -3.10 9.10
19 15 2 8.20 9.00
13 -19 -2 53.69 11.10
-19 -13 -2 47.80 6.90
19 13 -2 35.60 8.30
13 -19 2 32.00 10.40
-19 -11 -2 7.30 5.60
19 11 -2 13.50 6.60
11 -19 -2 15.90 8.60
11 -19 2 13.00 8.90
19 9 -2 81.99 9.20
-19 -9 -2 67.89 7.10
9 -19 -2 76.49 10.80
9 -19 2 63.79 10.20
19 9 2 72.69 9.60
-19 -7 -2 -9.70 5.00
7 -19 -2 3.80 7.10
19 7 2 -2.30 1.60
19 7 2 -4.80 5.90
7 -19 2 2.10 7.30
-19 -5 -2 1.90 5.40
19 5 -2 12.60 5.20
5 -19 -2 1.10 6.60
5 -19 2 11.70 7.10
19 5 2 7.00 6.20
3 -19 -2 4.80 6.70
19 3 -2 4.90 5.00
-19 -3 -2 1.10 2.40
3 -19 2 4.60 7.10
-19 -1 -2 30.70 3.40
19 1 -2 42.90 4.50
1 -19 -2 50.59 8.60
19 1 -2 46.40 7.20
-19 -1 2 49.20 3.70
19 1 2 71.09 8.50
-19 -1 2 48.10 5.10
1 -19 2 59.39 8.80
19 -1 -2 12.90 4.30
-1 -19 -2 15.40 7.10
-19 1 -2 6.40 2.50
19 -1 2 14.30 6.30
-1 -19 2 14.10 7.20
-19 1 2 8.70 5.70
-3 -19 -2 81.49 9.50
19 -3 -2 75.29 7.00
-19 3 -2 77.89 7.50
-3 -19 2 87.29 9.80
19 -3 2 90.59 9.20
19 -5 -2 -1.60 5.30
-19 5 -2 2.10 2.30
-5 -19 -2 8.90 6.90
-19 5 2 -1.10 6.40
-5 -19 2 4.40 6.50
19 -5 2 -0.20 4.60
-7 -19 -2 32.00 7.90
19 -7 -2 39.70 7.40
7 19 -2 38.00 7.30
19 -7 2 30.80 6.10
-7 -19 2 36.20 7.70
19 -7 2 34.80 8.30
-19 7 2 31.20 9.50
-9 -19 -2 0.50 7.10
19 -9 -2 2.00 6.70
9 19 -2 4.60 6.20
-19 9 -2 0.20 2.50
-19 9 2 1.30 6.80
19 -9 2 0.90 7.80
-9 -19 2 -2.20 6.30
-11 -19 -2 9.40 7.40
-19 11 -2 18.20 7.10
19 -11 -2 28.20 8.60
-19 11 -2 10.00 3.20
-19 11 2 14.10 8.60
-11 -19 2 15.80 7.10
19 -11 2 24.20 9.40
-19 13 -2 6.30 7.30
-13 -19 -2 20.30 7.90
19 -13 -2 11.10 8.80
13 19 -2 17.30 7.20
-19 13 -2 3.50 3.10
-13 -19 2 18.40 7.40
19 -13 2 13.10 9.20
-19 13 2 15.20 9.90
-19 15 -2 52.79 10.80
19 -15 -2 57.19 11.10
-15 -19 -2 54.39 8.90
15 19 -2 51.39 9.20
-15 -19 2 54.99 8.60
19 -15 2 57.29 12.00
17 19 -2 42.50 9.00
19 -17 -2 39.40 11.30
-17 -19 -2 49.00 8.80
-19 17 -2 45.20 11.20
17 19 2 49.90 12.20
19 -17 2 53.29 12.50
-17 -19 2 58.89 10.10
19 -19 -2 69.09 13.40
-19 19 -2 40.60 5.70
19 -19 2 65.59 14.00
19 19 2 62.09 12.80
18 -20 -2 17.70 11.70
20 18 -2 21.30 8.70
18 -20 2 22.70 12.10
20 18 2 26.20 11.00
20 16 -2 87.69 11.00
16 -20 -2 98.39 14.00
16 -20 2 85.89 13.90
-20 -14 -2 15.40 6.00
20 14 -2 25.00 8.20
14 -20 -2 8.70 10.00
-14 20 -2 6.80 3.40
14 -20 2 12.90 9.80
-20 -12 -2 41.60 6.40
20 12 -2 34.80 8.50
12 -20 -2 35.90 10.60
20 12 2 39.80 9.00
12 -20 2 49.30 10.70
20 10 -2 98.69 10.20
10 -20 -2 96.19 11.90
-20 -10 -2 83.09 7.40
10 -20 2 93.59 12.00
20 10 2 98.99 11.40
8 -20 -2 1.00 7.60
-20 -8 -2 1.90 5.30
8 -20 2 3.20 8.10
20 8 2 -1.30 6.60
20 8 2 -1.60 1.70
-20 -6 -2 5.90 6.10
-20 -6 -2 11.10 5.80
20 6 -2 11.00 5.90
6 -20 -2 9.50 7.60
6 -20 2 2.40 7.70
20 6 2 4.70 2.60
20 6 2 12.60 6.90
4 -20 -2 39.50 8.70
20 4 -2 50.69 7.40
4 -20 2 52.49 9.40
-20 -2 -2 -0.40 2.40
2 -20 -2 6.80 7.40
20 2 -2 8.60 5.50
2 -20 2 2.00 7.10
20 2 2 -3.60 5.70
-20 0 -2 7.30 2.60
0 -20 -2 8.50 7.20
20 0 -2 14.40 4.20
0 -20 2 3.10 7.40
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-20 0 2 6.30 1.50
-20 2 -2 4.80 2.50
20 -2 -2 15.30 5.00
-2 -20 -2 12.50 7.60
-2 -20 2 6.00 7.20
20 -2 2 11.60 6.10
20 -4 -2 52.19 7.00
-4 -20 -2 47.50 8.60
-4 -20 2 41.70 8.50
20 -4 2 39.90 6.60
-20 4 2 52.19 10.20
-6 -20 -2 3.70 7.40
20 -6 -2 15.00 6.60
-20 6 -2 5.10 2.70
-20 6 2 5.00 7.40
-6 -20 2 11.50 7.20
20 -6 2 13.80 5.60
-8 -20 -2 3.10 7.60
8 20 -2 6.60 6.80
-20 8 -2 1.60 2.60
20 -8 -2 -0.80 6.80
-20 8 2 -5.30 6.80
-8 -20 2 -3.70 6.90
20 -8 2 5.90 7.90
10 20 -2 28.80 8.30
20 -10 -2 39.80 9.10
-10 -20 -2 32.70 8.70
-10 -20 2 38.80 8.20
-20 10 2 30.10 10.10
20 -10 2 45.70 10.40
-12 -20 -2 54.39 9.60
20 -12 -2 64.99 10.60
12 20 -2 49.30 8.60
-20 12 -2 58.19 10.90
-20 12 2 55.49 12.40
20 -12 2 65.69 11.60
-12 -20 2 56.99 9.10
-20 14 -2 14.50 8.40
14 20 -2 27.40 8.20
-14 -20 -2 15.60 7.90
20 -14 -2 15.20 9.60
14 20 -2 8.30 2.70
-20 14 -2 8.70 3.70
20 -14 2 24.40 10.50
-14 -20 2 23.30 8.00
-20 14 2 21.60 11.00
20 -16 -2 31.20 11.00
-20 16 -2 35.00 10.40
-16 -20 -2 31.90 8.40
16 20 -2 19.00 8.20
-20 16 -2 13.20 4.30
20 -16 2 38.20 11.90
16 20 2 24.50 11.10
-16 -20 2 27.90 8.00
-20 18 -2 8.30 4.10
-18 -20 -2 16.40 8.00
20 -18 -2 6.60 10.90
18 20 -2 14.30 8.60
-20 18 -2 17.20 10.70
18 20 2 20.00 11.10
20 -18 2 7.80 11.50
20 -20 -2 17.00 11.60
-20 20 -2 9.00 4.40
20 20 2 17.10 10.70
20 -20 2 26.50 13.10
21 19 -2 2.90 8.10
19 -21 -2 8.10 11.30
-19 21 -2 1.70 3.90
19 -21 2 -9.90 11.10
-17 21 -2 5.90 3.90
17 -21 -2 11.40 11.80
21 17 -2 23.90 8.90
17 -21 2 3.00 11.30
21 15 -2 28.00 8.90
15 -21 -2 43.10 11.90
-15 21 -2 16.40 4.00
21 15 2 32.30 9.80
15 -21 2 34.20 11.40
-13 21 -2 99.09 11.70
13 -21 -2 104.89 13.70
21 13 -2 106.29 11.60
13 -21 2 115.89 14.10
21 13 2 107.19 12.10
11 -21 -2 31.50 10.70
-21 -11 -2 31.00 5.90
21 11 -2 25.60 8.20
21 11 2 16.80 8.50
11 -21 2 21.80 10.10
9 -21 -2 22.20 9.60
21 9 -2 26.30 7.70
-21 -9 -2 42.30 6.30
21 9 2 20.90 8.10
9 -21 2 37.70 9.90
-21 -7 -2 15.60 5.90
7 -21 -2 16.00 8.80
21 7 2 24.30 7.40
21 7 2 9.10 2.00
7 -21 2 20.80 9.50
-21 -5 -2 59.59 7.40
21 5 -2 63.99 8.50
5 -21 -2 65.99 10.30
5 -21 2 43.10 9.80
21 5 2 48.70 8.70
3 -21 -2 86.79 11.00
21 3 -2 104.29 9.40
3 -21 2 79.29 11.00
21 3 2 105.49 10.70
-21 -1 -2 102.89 9.00
21 1 -2 103.49 9.60
1 -21 -2 95.19 10.90
-21 -1 2 97.79 6.10
21 1 2 104.99 10.50
1 -21 2 90.39 10.80
-21 1 -2 0.10 2.60
21 -1 -2 -5.60 4.30
-1 -21 -2 1.60 7.30
-1 -21 2 2.10 7.60
-21 1 2 1.70 1.60
21 -1 2 4.90 6.20
21 -3 -2 23.20 5.90
-3 -21 -2 23.30 8.40
-3 -21 2 21.10 8.30
-21 5 -2 2.60 2.60
21 -5 -2 12.00 6.40
-5 -21 -2 10.80 7.80
21 -5 2 8.70 5.70
-5 -21 2 6.10 7.60
-21 5 2 6.60 7.70
21 -7 -2 10.70 7.10
7 21 -2 6.60 7.20
-21 7 -2 3.60 2.80
-7 -21 -2 -3.10 7.50
-7 -21 2 4.20 7.60
21 -7 2 6.00 5.80
-21 7 2 5.30 7.60
-9 -21 -2 12.90 8.00
21 -9 -2 14.20 8.00
-21 9 -2 4.40 3.00
9 21 -2 14.60 7.60
-9 -21 2 15.10 7.80
21 -9 2 8.30 8.90
-21 9 2 12.30 8.30
-21 11 -2 7.70 7.60
-21 11 -2 5.20 3.30
21 -11 -2 0.60 8.50
-11 -21 -2 2.20 7.80
21 -11 2 8.90 9.80
-11 -21 2 12.70 8.00
-21 11 2 9.30 9.40
-21 13 -2 30.10 9.30
-13 -21 -2 33.00 8.90
-21 13 -2 13.60 4.10
13 21 -2 23.70 7.80
21 -13 -2 29.10 10.00
21 -13 2 26.20 10.90
-21 13 2 30.50 11.60
-13 -21 2 32.30 8.50
15 21 -2 17.90 8.10
15 21 -2 2.70 2.50
-15 -21 -2 6.00 8.10
21 -15 -2 1.10 10.00
-21 15 -2 -0.90 3.40
-21 15 -2 1.90 8.20
21 -15 2 -4.70 10.80
-15 -21 2 14.50 8.20
-21 17 -2 13.70 10.30
17 21 -2 17.70 8.60
-21 17 -2 1.30 3.80
-17 -21 -2 7.10 8.10
21 -17 -2 6.20 11.20
21 -17 2 27.10 12.10
17 21 2 11.50 11.50
21 -19 -2 -1.20 10.70
-21 19 -2 3.60 4.00
21 -19 2 0.70 11.30
19 21 2 8.70 10.30
-21 21 -2 7.20 4.20
21 -21 -2 9.50 10.90
21 -21 2 11.00 12.50
21 21 2 14.30 10.50
22 20 -2 5.30 8.30
20 -22 -2 25.50 11.90
-20 22 -2 7.20 4.20
20 -22 2 15.90 12.60
22 18 -2 2.00 7.90
-18 22 -2 -0.40 3.70
18 -22 -2 -4.20 10.80
18 -22 2 0.20 11.30
22 16 -2 5.10 8.50
-16 22 -2 3.40 3.60
16 -22 -2 16.20 11.50
16 -22 2 1.60 10.70
22 16 2 22.60 10.10
22 14 -2 11.80 8.10
14 -22 -2 14.60 10.90
-14 22 -2 4.70 3.30
22 14 2 2.80 8.90
14 -22 2 9.10 10.50
12 -22 -2 16.60 10.30
22 12 -2 9.90 7.60
-12 22 -2 5.00 3.50
22 12 2 9.20 8.60
12 -22 2 11.60 10.10
22 10 -2 -12.10 6.50
10 -22 -2 5.40 9.30
10 -22 2 9.30 9.50
22 10 2 2.80 7.70
8 -22 -2 21.30 9.70
-22 -8 -2 29.90 6.10
22 8 2 26.90 8.40
8 -22 2 16.30 9.40
-22 -6 -2 2.80 6.00
22 6 -2 0.10 6.20
6 -22 -2 0.00 8.20
6 -22 2 -4.80 8.50
4 -22 -2 25.50 9.20
22 4 -2 14.80 6.50
22 4 2 22.10 7.70
4 -22 2 21.10 9.30
22 2 -2 22.70 6.80
-22 -2 -2 9.70 3.20
2 -22 -2 12.80 8.60
22 2 2 27.50 7.90
2 -22 2 40.80 9.60
-22 0 -2 3.00 2.90
22 0 -2 7.50 4.50
0 -22 -2 6.90 8.20
-22 0 2 2.40 1.50
-22 0 2 5.20 8.00
0 -22 2 6.60 8.00
22 0 2 10.70 6.50
-2 -22 -2 16.60 8.50
22 -2 -2 12.70 5.50
-22 2 -2 9.40 3.00
-22 2 2 8.00 2.00
-2 -22 2 7.80 7.80
22 -4 -2 0.70 6.10
-4 -22 -2 -1.40 8.00
-22 4 -2 -3.10 2.50
-22 4 2 -5.10 7.00
22 -4 2 9.40 6.10
-4 -22 2 -2.10 7.90
-6 -22 -2 2.40 8.20
-22 6 -2 0.50 2.70
22 -6 -2 4.10 6.90
22 -6 2 1.00 5.60
-22 6 2 0.80 7.70
-6 -22 2 -7.10 7.80
8 22 -2 -6.60 7.30
-8 -22 -2 -1.20 7.80
22 -8 -2 2.10 7.50
-22 8 -2 -0.20 2.90
-22 8 2 -0.90 8.20
-8 -22 2 -1.60 7.90
10 22 -2 13.30 8.40
-10 -22 -2 11.30 8.60
22 -10 -2 12.40 8.80
-22 10 -2 4.20 3.40
-10 -22 2 13.10 8.50
-22 10 2 11.10 9.70
22 -10 2 10.00 9.60
-12 -22 -2 12.80 8.60
-22 12 -2 1.00 7.40
12 22 -2 1.70 2.60
-22 12 -2 5.70 3.60
22 -12 -2 11.70 9.40
22 -12 2 8.60 10.60
-12 -22 2 8.00 8.30
-22 12 2 15.80 10.20
-22 14 -2 -0.40 3.60
-22 14 -2 1.30 8.00
-14 -22 -2 -1.70 8.20
22 -14 -2 -5.90 9.70
14 22 -2 -1.30 7.80
14 22 -2 -1.50 2.50
-14 -22 2 5.80 8.20
-22 14 2 8.20 10.90
22 -14 2 9.60 11.30
22 -16 -2 53.29 12.80
-22 16 -2 58.59 12.80
-16 -22 -2 51.49 10.10
16 22 -2 50.49 10.20
-16 -22 2 59.49 12.10
16 22 2 46.20 12.60
22 -16 2 61.19 13.70
18 22 -2 20.10 9.10
-22 18 -2 23.00 11.10
22 -18 -2 14.30 11.30
-22 18 -2 9.80 4.50
18 22 2 15.40 11.10
22 -18 2 17.30 12.60
22 -20 -2 10.20 11.50
-22 20 -2 0.10 3.80
22 -20 2 -5.80 11.10
20 22 2 11.40 10.60
22 22 -2 16.30 9.40
-22 22 -2 5.70 4.40
22 -22 -2 6.70 11.80
22 -22 2 14.40 12.20
21 -23 -2 -2.10 10.90
23 21 -2 -0.40 8.40
-21 23 -2 2.90 3.90
23 21 2 3.10 9.30
21 -23 2 -5.40 11.50
23 19 -2 15.00 8.60
19 -23 -2 16.70 11.40
-19 23 -2 5.40 4.10
19 -23 2 12.80 12.40
23 19 2 1.00 8.90
23 17 -2 41.40 10.00
17 -23 -2 42.10 12.60
23 17 2 20.30 9.90
17 -23 2 40.20 13.30
23 15 -2 56.49 10.50
15 -23 -2 40.00 12.90
23 15 2 34.20 10.50
15 -23 2 39.80 12.40
-13 23 -2 5.40 3.50
23 13 -2 11.60 8.20
13 -23 -2 -4.00 10.40
23 13 2 7.20 8.90
13 -23 2 15.60 10.90
11 -23 -2 0.50 10.10
23 11 -2 8.00 7.70
23 11 2 7.50 8.80
11 -23 2 3.90 10.10
9 -23 -2 6.30 9.50
9 -23 2 -2.80 9.20
23 9 2 3.90 7.50
7 -23 -2 53.69 11.10
23 7 -2 46.30 8.40
7 -23 2 37.40 10.80
-23 -5 -2 1.80 6.30
5 -23 -2 1.30 9.00
23 5 -2 4.40 6.50
5 -23 2 0.30 9.00
23 5 2 0.00 6.70
23 3 -2 10.20 6.60
3 -23 -2 5.00 8.40
3 -23 2 6.90 9.10
23 3 2 17.20 7.40
23 1 -2 0.10 6.30
1 -23 -2 2.40 8.60
-23 -1 -2 -0.50 3.00
23 1 2 -3.30 6.60
1 -23 2 -6.70 8.40
23 -1 -2 10.00 5.30
-23 1 -2 6.90 3.20
-1 -23 -2 6.70 8.40
-23 1 2 6.20 2.00
23 -1 2 17.30 7.60
-1 -23 2 7.30 8.60
-23 3 -2 0.40 3.00
23 -3 -2 -5.00 5.60
-3 -23 -2 -3.90 8.50
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23 -3 2 -0.30 5.90
-3 -23 2 -0.40 8.60
-5 -23 -2 -0.50 8.60
-23 5 -2 0.70 2.80
23 -5 -2 8.50 6.90
-23 5 2 -7.20 7.50
-5 -23 2 -8.20 8.10
23 -5 2 8.00 6.10
-7 -23 -2 19.50 9.20
23 -7 -2 21.30 8.20
7 23 -2 14.90 8.10
-23 7 -2 8.00 3.20
23 -7 2 14.40 6.60
-23 7 2 13.30 9.00
-7 -23 2 12.60 8.90
23 -9 -2 5.50 8.20
-23 9 -2 3.60 3.20
9 23 -2 -1.50 7.80
-9 -23 -2 -2.60 8.40
-23 9 2 8.80 9.10
-9 -23 2 2.20 8.40
23 -9 2 2.30 9.60
-11 -23 -2 3.70 8.50
-23 11 -2 0.40 3.30
23 -11 -2 1.40 9.00
-23 11 -2 6.90 7.70
-23 11 2 4.60 9.70
-11 -23 2 7.00 8.60
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12 -9 -5 82.49 9.60
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13 -8 -5 4.40 6.70
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1 -12 -7 45.10 10.50
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12 -5 -7 3.90 8.20
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12 -7 -7 106.79 11.80
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1 -14 -7 -1.30 8.70
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14 -3 -7 19.10 8.30
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14 -5 -7 50.39 9.70
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14 -7 7 6.20 5.70
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19 -3 -8 6.40 9.80
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19 -9 -8 41.40 11.70
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19 -11 8 6.50 6.90
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15 -8 -9 4.10 10.70
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31 3 6 0.4957 -0.0091
31 3 8 -1.1769 -0.0060
31 4 1 8.9629 -0.0504
31 4 3 2.0068 -0.0124
31 4 5 2.4817 0.0014
31 4 7 -0.8184 0.0098
31 4 9 5.3454 0.0031
31 5 2 -6.5641 -0.0102
31 5 4 -7.8800 0.0009
31 5 6 -8.6320 -0.0281
31 5 8 -3.1730 0.0051
31 6 1 2.2916 0.0472
31 6 3 -5.4325 0.0015
31 6 5 -6.5683 -0.0202
31 6 7 8.4062 0.0205
31 6 9 -7.5309 -0.0144
31 7 2 -10.6816 -0.0337
31 7 4 -3.9114 0.0014
31 7 6 7.7063 0.0091
31 7 8 -0.9810 0.0093
31 8 1 -5.0793 -0.0101
31 8 3 -1.6175 -0.0063
31 8 5 -1.6273 0.0057
31 8 7 5.3136 -0.0137
31 8 9 -2.1360 -0.0336
31 9 2 1.1805 0.0103
31 9 4 4.5674 0.0012
31 9 6 -8.1271 0.0139
31 9 8 1.5671 0.0041
31 10 1 -12.8690 0.0040
31 10 3 0.1032 -0.0334
31 10 5 -3.3479 0.0220
31 10 7 6.7239 -0.0090
31 11 2 -8.0933 0.0107
31 11 4 -9.2550 0.0243
31 11 6 -2.5021 -0.0048
31 11 8 9.2817 -0.0121
31 12 1 -5.7885 0.0399
31 12 3 1.1199 0.0244
31 12 5 -0.5689 -0.0209
31 12 7 -7.1923 -0.0095
31 13 2 7.6587 0.0239
31 13 4 5.8100 -0.0470
31 13 6 2.5936 0.0135
31 14 1 -0.2784 -0.0078
31 14 3 1.1388 -0.0177
31 14 5 5.2520 0.0330
31 14 7 6.6995 0.0141
31 15 2 6.6516 0.0087
31 15 4 -10.4673 -0.0088
31 15 6 -2.9014 -0.0018
31 16 1 -0.0968 -0.0091
31 16 3 3.7665 -0.0105
31 16 5 12.0096 -0.0079
31 17 2 3.3326 -0.0267
31 17 4 4.3893 0.0094
31 18 1 0.9714 -0.0339
31 18 3 -1.5997 0.0356
31 19 2 -4.6167 0.0114
31 19 4 6.5580 -0.0149
31 20 1 -2.5827 -0.0301
32 1 1 -1.4585 0.0574
32 1 3 -5.0915 -0.0131
32 1 5 -2.6891 -0.0131
32 1 7 -7.0871 0.0142
32 1 9 -4.4836 -0.0164
32 2 0 12.6808 0.0058
32 2 2 8.2219 0.0503
32 2 4 -2.3335 0.0065
32 2 6 7.6712 -0.0227
32 2 8 0.1713 -0.0072
32 3 1 -9.2771 -0.0265
32 3 3 -9.3232 -0.0209
32 3 5 -3.7531 -0.0027
32 3 7 3.2560 -0.0294
32 4 0 11.1701 -0.0754
32 4 2 0.7782 0.0244
32 4 4 1.1146 0.0189
32 4 6 1.5245 0.0093
32 4 8 -7.1493 0.0295
32 5 1 -4.7330 -0.0162
32 5 3 -9.6361 0.0049
32 5 5 4.4668 -0.0054
32 5 7 -2.3914 0.0070
32 6 0 2.4627 -0.0431
32 6 2 -16.4736 0.0213
32 6 4 -6.3037 -0.0436
32 6 6 -3.9539 -0.0047
32 6 8 10.3655 -0.0034
32 7 1 -2.3635 -0.0255
32 7 3 -8.1721 -0.0141
32 7 5 -0.4315 0.0258
32 7 7 3.9092 0.0312
32 8 0 -1.4246 0.0434
32 8 2 4.3830 0.0158
32 8 4 -0.4521 -0.0110
32 8 6 3.3938 0.0031
32 8 8 6.3096 -0.0437
32 9 1 -6.0055 -0.0611
32 9 3 -1.9687 0.0122
32 9 5 6.8001 0.0331
32 9 7 5.1223 -0.0179
32 10 0 -15.2982 -0.0094
32 10 2 -0.7750 -0.0467
32 10 4 -2.6566 0.0027
32 10 6 7.7444 0.0080
32 11 1 0.8084 0.0059
32 11 3 3.4401 0.0250
32 11 5 -1.8281 0.0004
32 11 7 -3.1466 -0.0120
32 12 0 3.4958 0.0678
32 12 2 -7.0818 -0.0104
32 12 4 -4.7069 -0.0168
32 12 6 -6.9841 -0.0022
32 13 1 -6.0639 0.0277
32 13 3 -3.6757 -0.0006
32 13 5 -0.9951 -0.0217
32 14 0 3.2982 0.0506
32 14 2 2.7254 -0.0063
32 14 4 6.6177 0.0134
32 14 6 6.1314 0.0204
32 15 1 9.5478 -0.0045
32 15 3 8.5273 -0.0226
32 15 5 7.4273 -0.0224
32 16 0 -1.0375 -0.0706
32 16 2 1.6767 -0.0107
32 16 4 4.9521 0.0152
32 17 1 0.4481 0.0389
32 17 3 -11.1411 -0.0076
32 18 0 7.0392 -0.0153
32 18 2 2.1520 0.0005
32 19 1 -2.4732 -0.0057
33 1 2 -11.8457 0.0213
33 1 4 -3.7159 -0.0329
33 1 6 -5.8890 -0.0339
33 1 8 -1.5658 0.0052
33 2 1 8.9306 -0.0308
33 2 3 -1.5335 0.0046
33 2 5 -4.3171 0.0160
33 2 7 4.3530 0.0301
33 3 2 -4.8917 -0.0043
33 3 4 -4.6514 -0.0141
33 3 6 -5.7046 -0.0197
33 3 8 -2.1345 -0.0047
33 4 1 4.6107 0.0127
33 4 3 -2.1812 0.0131
33 4 5 -2.4567 -0.0295
33 4 7 -1.4482 0.0226
33 5 2 -9.2526 -0.0231
33 5 4 -1.5334 -0.0104
33 5 6 5.8491 0.0348
33 6 1 -7.2106 -0.0342
33 6 3 1.9999 -0.0033
33 6 5 -1.5500 0.0108
33 6 7 3.7501 -0.0007
33 7 2 0.3233 0.0016
33 7 4 -0.3224 0.0095
33 7 6 -4.7553 0.0036
33 8 1 -9.3466 -0.0157
33 8 3 -2.4819 -0.0401
33 8 5 -3.7365 -0.0157
33 8 7 8.9085 0.0087
33 9 2 -2.4294 -0.0277
33 9 4 -0.2310 0.0361
33 9 6 0.0814 0.0237
33 10 1 -0.3454 0.0303
33 10 3 0.4345 0.0177
33 10 5 4.0324 -0.0174
33 11 2 3.3113 0.0188
33 11 4 0.4553 -0.0264
33 11 6 0.0615 -0.0013
33 12 1 -1.5627 0.0218
33 12 3 -3.0550 -0.0257
33 12 5 6.3273 0.0373
33 13 2 4.9903 0.0119
33 13 4 -0.0966 -0.0098
33 14 1 -1.6331 0.0174
33 14 3 0.7675 -0.0062
33 15 2 5.8461 -0.0236
33 15 4 5.8677 -0.0298
33 16 1 1.8545 -0.0152
33 16 3 1.7910 0.0201
34 1 1 -7.2068 0.0100
34 1 3 -8.3654 -0.0210
34 1 5 1.3972 -0.0354
34 1 7 2.0877 -0.0344
34 2 0 -0.6820 -0.0329
34 2 2 -9.6048 -0.0157
34 2 4 -5.3886 0.0207
34 2 6 4.1512 -0.0021
34 3 1 -12.4198 0.0146
34 3 3 -9.0809 -0.0228
34 3 5 -5.4632 -0.0168
34 3 7 -4.5199 0.0107
34 4 0 5.1890 -0.0571
34 4 2 -1.3528 0.0192
34 4 4 6.0769 -0.0075
34 4 6 0.1265 -0.0020
34 5 1 3.3986 0.0241
34 5 3 0.4804 -0.0479
34 5 5 7.3378 0.0135
34 6 0 1.0759 -0.0216
34 6 2 -5.7988 0.0157
34 6 4 -2.7040 0.0040
34 6 6 -3.7157 0.0112
34 7 1 -1.2218 -0.0399
34 7 3 -0.6265 0.0073
34 7 5 5.4730 0.0580
34 8 0 -17.4741 -0.0835
34 8 2 -0.1191 0.0112
34 8 4 -8.7771 -0.0149
34 8 6 1.8629 -0.0090
34 9 1 2.0799 0.0068
34 9 3 0.3050 0.0025
34 9 5 -6.9527 0.0342
34 10 0 -1.2804 0.0360
34 10 2 7.5090 -0.0033
34 10 4 1.2548 -0.0222
34 11 1 -5.5422 -0.0307
34 11 3 3.5175 0.0025
34 11 5 5.2788 0.0135
34 12 0 -2.0939 0.0658
34 12 2 2.1683 0.0099
34 12 4 4.4756 0.0070
34 13 1 6.5671 -0.0319
34 13 3 4.8531 -0.0059
34 14 0 6.6071 0.0063
34 14 2 -4.4154 -0.0101
34 15 1 -7.4477 0.0183
35 1 2 0.0621 -0.0077
35 1 4 -4.6952 -0.0237
35 1 6 -0.6637 -0.0274
35 2 1 7.9251 0.0273
35 2 3 -0.7599 0.0228
35 2 5 7.1432 -0.0222
35 3 2 -11.5337 0.0065
35 3 4 -2.7542 -0.0631
35 4 1 -8.2057 -0.0188
35 4 3 -2.8885 -0.0238
35 4 5 -2.5324 0.0360
35 5 2 -0.0236 0.0035
35 5 4 4.1266 0.0065
35 6 1 -3.2360 -0.0462
35 6 3 -0.5580 -0.0235
35 6 5 -6.9586 -0.0211
35 7 2 2.8832 -0.0094
35 7 4 0.9652 0.0315
35 8 1 -1.8254 -0.0200
35 8 3 1.0991 0.0176
35 9 2 -3.4981 0.0225
35 9 4 1.4465 0.0205
35 10 1 -5.9907 0.0063
35 10 3 -3.2661 -0.0194
35 11 2 6.4140 0.0059
35 12 1 8.7961 0.0566
36 1 1 -12.1333 0.0514
36 1 3 -0.0446 -0.0317
36 2 0 4.3010 0.0174
36 2 2 1.9757 -0.0370
36 2 4 1.1755 0.0068
36 3 1 -4.1598 0.0176
36 3 3 5.6531 -0.0273
36 4 0 -7.0068 0.0048
36 4 2 -1.2101 -0.0150
36 4 4 -6.8940 0.0136
36 5 1 7.3382 -0.0018
36 5 3 -5.6778 -0.0155
36 6 0 -4.3192 -0.1035
36 6 2 -0.0380 -0.0054
36 7 1 6.9252 0.0501
36 7 3 3.6615 -0.0104
36 8 0 -2.6304 -0.0298
36 8 2 3.4287 -0.0130
36 9 1 -6.4321 -0.0225
37 1 2 -3.7221 0.0077
37 2 1 -7.2067 0.0224
37 4 1 5.5544 -0.0090
0 0 0 0.0 0.0
;
_shelx_fab_checksum 96208
#######################################################################
#
# 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_rom152_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2122222'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record
;
2021-11-15 deposited with the CCDC. 2022-04-27 downloaded from the CCDC.
;
_audit_creation_date 2021-02-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C46 H68 K N2 O8 P'
_chemical_formula_sum 'C46 H68 K N2 O8 P'
_chemical_formula_weight 847.09
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 orthorhombic
_space_group_IT_number 62
_space_group_name_H-M_alt 'P n m a'
_space_group_name_Hall '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
_cell_length_a 19.6406(14)
_cell_length_b 24.8694(15)
_cell_length_c 9.5347(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4657.2(5)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 36517
_cell_measurement_temperature 110(2)
_cell_measurement_theta_max 28.303
_cell_measurement_theta_min 2.074
_shelx_estimated_absorpt_T_max 0.964
_shelx_estimated_absorpt_T_min 0.946
_exptl_absorpt_coefficient_mu 0.200
_exptl_absorpt_correction_T_max 0.964
_exptl_absorpt_correction_T_min 0.946
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear light yellow'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier light
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 1.208
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1824
_exptl_crystal_size_max 0.281
_exptl_crystal_size_mid 0.196
_exptl_crystal_size_min 0.186
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0555
_diffrn_reflns_av_unetI/netI 0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_k_max 33
_diffrn_reflns_limit_k_min -32
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 36517
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.303
_diffrn_reflns_theta_min 2.074
_diffrn_ambient_temperature 110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'ApexDuo, Bruker-AXS'
_diffrn_measurement_method '1 deg. \f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'ImuS micro-focus'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 4596
_reflns_number_total 5883
_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, Bruker-AXS'
_computing_data_collection 'Apex2, Bruker-AXS'
_computing_data_reduction 'Saint, Bruker-AXS'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 1.583
_refine_diff_density_min -0.492
_refine_diff_density_rms 0.080
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.113
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 274
_refine_ls_number_reflns 5883
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0890
_refine_ls_R_factor_gt 0.0686
_refine_ls_restrained_S_all 1.113
_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^)+(0.0759P)^2^+6.4178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1678
_refine_ls_wR_factor_ref 0.1807
_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 Ternary CH refined with riding coordinates:
C17(H17)
2.b Secondary CH2 refined with riding coordinates:
C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
C3(H3), C5(H5), C16(H16)
2.d Idealised Me refined as rotating group:
C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
K1 K 0.64101(4) 0.250000 0.18672(8) 0.02128(18) Uani 1 2 d S T P . .
P1 P 0.59416(4) 0.250000 0.82279(10) 0.0201(2) Uani 1 2 d S T P . .
O1 O 0.52603(8) 0.29622(7) 0.80078(19) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.53879(14) 0.250000 0.3842(3) 0.0329(6) Uani 1 2 d S T P . .
O3 O 0.57589(10) 0.34649(7) 0.2514(2) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.70632(10) 0.34958(7) 0.1208(2) 0.0265(4) Uani 1 1 d . . . . .
O5 O 0.75832(13) 0.250000 0.0348(3) 0.0317(6) Uani 1 2 d S T P . .
N1 N 0.64280(10) 0.29824(8) 0.7183(2) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.54790(12) 0.34694(9) 0.7757(2) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.61551(12) 0.34978(10) 0.7255(2) 0.0188(5) Uani 1 1 d . . . . .
C3 C 0.64457(12) 0.39892(10) 0.6940(3) 0.0198(5) Uani 1 1 d . . . . .
H3 H 0.690561 0.400635 0.663436 0.024 Uiso 1 1 calc R U . . .
C4 C 0.60632(12) 0.44622(10) 0.7070(2) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.53988(12) 0.44230(10) 0.7573(3) 0.0206(5) Uani 1 1 d . . . . .
H5 H 0.513956 0.474346 0.766784 0.025 Uiso 1 1 calc R U . . .
C6 C 0.50932(12) 0.39312(10) 0.7947(2) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.43662(12) 0.38963(10) 0.8537(3) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.39214(12) 0.35649(11) 0.7527(3) 0.0260(5) Uani 1 1 d . . . . .
H8A H 0.389971 0.374616 0.661559 0.039 Uiso 1 1 calc R U . . .
H8B H 0.346117 0.353137 0.791452 0.039 Uiso 1 1 calc R U . . .
H8C H 0.412010 0.320636 0.740845 0.039 Uiso 1 1 calc R U . . .
C9 C 0.40346(13) 0.44506(11) 0.8699(3) 0.0275(6) Uani 1 1 d . . . . .
H9A H 0.430521 0.466974 0.934667 0.041 Uiso 1 1 calc R U . . .
H9B H 0.357274 0.440820 0.907240 0.041 Uiso 1 1 calc R U . . .
H9C H 0.401375 0.462824 0.778303 0.041 Uiso 1 1 calc R U . . .
C10 C 0.43792(13) 0.36226(12) 0.9983(3) 0.0268(6) Uani 1 1 d . . . . .
H10A H 0.454695 0.325348 0.988292 0.040 Uiso 1 1 calc R U . . .
H10B H 0.391793 0.361652 1.037441 0.040 Uiso 1 1 calc R U . . .
H10C H 0.468082 0.382339 1.061195 0.040 Uiso 1 1 calc R U . . .
C11 C 0.63867(13) 0.49999(10) 0.6656(3) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.69770(16) 0.51301(13) 0.7656(3) 0.0376(7) Uani 1 1 d . . . . .
H12A H 0.680927 0.513495 0.862366 0.056 Uiso 1 1 calc R U . . .
H12B H 0.716678 0.548307 0.741937 0.056 Uiso 1 1 calc R U . . .
H12C H 0.733177 0.485529 0.756224 0.056 Uiso 1 1 calc R U . . .
C13 C 0.58818(16) 0.54648(11) 0.6683(4) 0.0363(7) Uani 1 1 d . . . . .
H13A H 0.550292 0.538651 0.604558 0.054 Uiso 1 1 calc R U . . .
H13B H 0.611059 0.579538 0.638157 0.054 Uiso 1 1 calc R U . . .
H13C H 0.570697 0.551145 0.763751 0.054 Uiso 1 1 calc R U . . .
C14 C 0.66694(19) 0.49611(12) 0.5157(3) 0.0378(7) Uani 1 1 d . . . . .
H14A H 0.701966 0.468089 0.511788 0.057 Uiso 1 1 calc R U . . .
H14B H 0.686928 0.530713 0.488753 0.057 Uiso 1 1 calc R U . . .
H14C H 0.629950 0.487069 0.450848 0.057 Uiso 1 1 calc R U . . .
C15 C 0.68807(11) 0.27816(10) 0.6188(2) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.72737(12) 0.30622(11) 0.5219(3) 0.0226(5) Uani 1 1 d . . . . .
H16 H 0.727000 0.344418 0.520614 0.027 Uiso 1 1 calc R U . . .
C17 C 0.76742(13) 0.27753(11) 0.4265(3) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.809257 0.295801 0.390374 0.030 Uiso 1 1 calc R U . . .
C18 C 0.49949(16) 0.29753(14) 0.3961(4) 0.0445(8) Uani 1 1 d . . . . .
H18A H 0.475209 0.297790 0.487113 0.053 Uiso 1 1 calc R U . . .
H18B H 0.465180 0.298788 0.320146 0.053 Uiso 1 1 calc R U . . .
C19 C 0.54518(17) 0.34535(13) 0.3864(3) 0.0384(7) Uani 1 1 d . . . . .
H19A H 0.518547 0.378647 0.401614 0.046 Uiso 1 1 calc R U . . .
H19B H 0.580810 0.343285 0.459674 0.046 Uiso 1 1 calc R U . . .
C20 C 0.61428(16) 0.39397(11) 0.2310(3) 0.0332(7) Uani 1 1 d . . . . .
H20A H 0.645241 0.399566 0.311647 0.040 Uiso 1 1 calc R U . . .
H20B H 0.583342 0.425305 0.224800 0.040 Uiso 1 1 calc R U . . .
C21 C 0.65478(15) 0.38923(11) 0.0990(3) 0.0321(6) Uani 1 1 d . . . . .
H21A H 0.624854 0.378432 0.020333 0.039 Uiso 1 1 calc R U . . .
H21B H 0.675871 0.424254 0.075561 0.039 Uiso 1 1 calc R U . . .
C22 C 0.74936(14) 0.34347(12) 0.0024(3) 0.0309(6) Uani 1 1 d . . . . .
H22A H 0.775536 0.376948 -0.013356 0.037 Uiso 1 1 calc R U . . .
H22B H 0.721614 0.336288 -0.082247 0.037 Uiso 1 1 calc R U . . .
C23 C 0.79692(14) 0.29779(12) 0.0278(3) 0.0310(6) Uani 1 1 d . . . . .
H23A H 0.830547 0.295410 -0.049286 0.037 Uiso 1 1 calc R U . . .
H23B H 0.821847 0.303358 0.116897 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
K1 0.0178(3) 0.0181(4) 0.0280(4) 0.000 0.0066(3) 0.000
P1 0.0153(4) 0.0214(4) 0.0238(4) 0.000 0.0046(3) 0.000
O1 0.0158(8) 0.0191(9) 0.0286(9) -0.0010(7) 0.0032(7) 0.0017(6)
O2 0.0249(13) 0.0436(17) 0.0301(15) 0.000 0.0076(12) 0.000
O3 0.0287(10) 0.0306(10) 0.0233(9) -0.0074(8) -0.0054(8) 0.0067(8)
O4 0.0281(9) 0.0243(9) 0.0271(9) 0.0021(8) -0.0027(8) -0.0006(7)
O5 0.0226(12) 0.0288(14) 0.0438(16) 0.000 0.0106(12) 0.000
N1 0.0179(9) 0.0203(10) 0.0253(11) 0.0014(8) 0.0074(8) -0.0002(8)
C1 0.0175(11) 0.0205(11) 0.0151(10) -0.0012(9) -0.0007(9) -0.0001(9)
C2 0.0182(11) 0.0228(12) 0.0153(10) -0.0004(9) -0.0002(9) 0.0017(9)
C3 0.0180(10) 0.0229(12) 0.0184(11) 0.0008(9) 0.0023(9) -0.0007(9)
C4 0.0223(11) 0.0211(12) 0.0155(10) -0.0008(9) 0.0000(9) -0.0020(9)
C5 0.0212(11) 0.0217(12) 0.0190(11) -0.0027(9) -0.0009(9) 0.0025(9)
C6 0.0166(10) 0.0233(12) 0.0153(10) -0.0028(9) -0.0010(8) 0.0003(9)
C7 0.0155(10) 0.0245(12) 0.0224(12) -0.0032(10) 0.0005(9) 0.0013(9)
C8 0.0152(11) 0.0341(14) 0.0285(13) -0.0072(11) -0.0019(10) -0.0014(10)
C9 0.0226(12) 0.0278(14) 0.0320(14) -0.0018(11) 0.0028(11) 0.0046(11)
C10 0.0237(12) 0.0339(14) 0.0229(12) -0.0008(11) 0.0051(10) 0.0010(11)
C11 0.0248(12) 0.0186(11) 0.0207(11) -0.0025(9) 0.0021(10) -0.0026(9)
C12 0.0355(16) 0.0416(17) 0.0356(16) -0.0015(14) -0.0025(13) -0.0161(13)
C13 0.0383(16) 0.0215(13) 0.0491(18) -0.0013(13) 0.0063(14) -0.0019(12)
C14 0.062(2) 0.0250(14) 0.0268(14) -0.0004(11) 0.0127(14) -0.0082(14)
C15 0.0104(9) 0.0323(13) 0.0151(10) 0.0054(9) -0.0009(8) -0.0017(9)
C16 0.0200(11) 0.0269(13) 0.0208(12) 0.0018(10) 0.0034(10) -0.0011(10)
C17 0.0195(11) 0.0357(14) 0.0208(12) 0.0030(10) 0.0041(10) -0.0026(10)
C18 0.0320(15) 0.063(2) 0.0384(17) -0.0032(16) 0.0148(14) 0.0141(15)
C19 0.0404(16) 0.0467(18) 0.0280(15) -0.0114(13) 0.0036(13) 0.0179(14)
C20 0.0401(16) 0.0249(14) 0.0347(15) -0.0059(12) -0.0099(13) 0.0089(12)
C21 0.0358(15) 0.0207(13) 0.0398(16) 0.0031(11) -0.0134(13) 0.0007(11)
C22 0.0311(13) 0.0300(14) 0.0316(14) 0.0061(11) 0.0004(12) -0.0104(11)
C23 0.0226(12) 0.0401(16) 0.0303(14) 0.0045(12) 0.0060(11) -0.0066(11)
_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
K1 P1 3.5898(13) 1_554 ?
K1 O2 2.752(3) . ?
K1 O3 2.7883(18) . ?
K1 O3 2.7883(18) 7_565 ?
K1 O4 2.8589(19) 7_565 ?
K1 O4 2.8589(19) . ?
K1 O5 2.722(3) . ?
K1 C17 3.444(3) . ?
K1 C17 3.444(3) 7_565 ?
P1 O1 1.7764(18) . ?
P1 O1 1.7763(18) 7_565 ?
P1 N1 1.829(2) 7_565 ?
P1 N1 1.829(2) . ?
O1 C1 1.354(3) . ?
O2 C18 1.416(4) 7_565 ?
O2 C18 1.416(4) . ?
O3 C19 1.422(4) . ?
O3 C20 1.414(4) . ?
O4 C21 1.428(3) . ?
O4 C22 1.419(3) . ?
O5 C23 1.411(3) 7_565 ?
O5 C23 1.411(3) . ?
N1 C2 1.391(3) . ?
N1 C15 1.393(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.388(3) . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C4 C5 1.394(3) . ?
C4 C11 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C6 C7 1.537(3) . ?
C7 C8 1.539(3) . ?
C7 C9 1.532(3) . ?
C7 C10 1.537(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.535(4) . ?
C11 C13 1.523(4) . ?
C11 C14 1.537(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C15 1.401(5) 7_565 ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(4) . ?
C17 C17 1.369(6) 7_565 ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.493(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.494(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.491(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 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
O2 K1 P1 118.31(7) . 1_554 ?
O2 K1 O3 60.93(4) . 7_565 ?
O2 K1 O3 60.93(4) . . ?
O2 K1 O4 118.53(4) . 7_565 ?
O2 K1 O4 118.53(4) . . ?
O2 K1 C17 94.12(8) . 7_565 ?
O2 K1 C17 94.12(8) . . ?
O3 K1 P1 95.52(4) 7_565 1_554 ?
O3 K1 P1 95.52(4) . 1_554 ?
O3 K1 O3 118.77(9) 7_565 . ?
O3 K1 O4 179.34(6) . 7_565 ?
O3 K1 O4 60.59(6) 7_565 7_565 ?
O3 K1 O4 179.34(6) 7_565 . ?
O3 K1 O4 60.59(6) . . ?
O3 K1 C17 110.79(6) 7_565 . ?
O3 K1 C17 90.73(6) 7_565 7_565 ?
O3 K1 C17 90.73(6) . . ?
O3 K1 C17 110.79(6) . 7_565 ?
O4 K1 P1 84.41(4) 7_565 1_554 ?
O4 K1 P1 84.41(4) . 1_554 ?
O4 K1 O4 120.05(8) 7_565 . ?
O4 K1 C17 69.52(6) . . ?
O4 K1 C17 89.69(6) 7_565 . ?
O4 K1 C17 69.52(6) 7_565 7_565 ?
O4 K1 C17 89.69(6) . 7_565 ?
O5 K1 P1 72.70(7) . 1_554 ?
O5 K1 O2 168.99(10) . . ?
O5 K1 O3 120.40(4) . . ?
O5 K1 O3 120.40(4) . 7_565 ?
O5 K1 O4 60.21(4) . 7_565 ?
O5 K1 O4 60.21(4) . . ?
O5 K1 C17 75.10(8) . 7_565 ?
O5 K1 C17 75.10(8) . . ?
C17 K1 P1 145.73(5) . 1_554 ?
C17 K1 P1 145.73(5) 7_565 1_554 ?
C17 K1 C17 22.94(9) . 7_565 ?
O1 P1 K1 107.90(7) 7_565 1_556 ?
O1 P1 K1 107.90(7) . 1_556 ?
O1 P1 O1 80.64(11) 7_565 . ?
O1 P1 N1 84.53(9) . . ?
O1 P1 N1 84.53(9) 7_565 7_565 ?
O1 P1 N1 138.90(11) 7_565 . ?
O1 P1 N1 138.90(11) . 7_565 ?
N1 P1 K1 113.12(8) 7_565 1_556 ?
N1 P1 K1 113.12(8) . 1_556 ?
N1 P1 N1 81.99(13) 7_565 . ?
C1 O1 P1 112.63(14) . . ?
C18 O2 K1 116.91(17) 7_565 . ?
C18 O2 K1 116.91(17) . . ?
C18 O2 C18 113.1(3) . 7_565 ?
C19 O3 K1 112.19(16) . . ?
C20 O3 K1 116.33(16) . . ?
C20 O3 C19 111.5(2) . . ?
C21 O4 K1 108.18(15) . . ?
C22 O4 K1 110.46(15) . . ?
C22 O4 C21 112.4(2) . . ?
C23 O5 K1 118.68(16) 7_565 . ?
C23 O5 K1 118.68(16) . . ?
C23 O5 C23 114.7(3) 7_565 . ?
C2 N1 P1 112.10(15) . . ?
C2 N1 C15 127.6(2) . . ?
C15 N1 P1 117.98(16) . . ?
O1 C1 C2 113.9(2) . . ?
O1 C1 C6 125.1(2) . . ?
C6 C1 C2 121.0(2) . . ?
N1 C2 C1 109.4(2) . . ?
C3 C2 N1 130.2(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C11 119.2(2) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 C11 122.5(2) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(2) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 116.9(2) . . ?
C1 C6 C7 120.5(2) . . ?
C5 C6 C7 122.5(2) . . ?
C6 C7 C8 109.2(2) . . ?
C6 C7 C10 109.8(2) . . ?
C9 C7 C6 112.4(2) . . ?
C9 C7 C8 107.7(2) . . ?
C9 C7 C10 108.3(2) . . ?
C10 C7 C8 109.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 109.7(2) . . ?
C4 C11 C14 109.5(2) . . ?
C12 C11 C14 108.5(2) . . ?
C13 C11 C4 112.8(2) . . ?
C13 C11 C12 108.7(2) . . ?
C13 C11 C14 107.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C15 111.02(13) . 7_565 ?
C16 C15 N1 128.8(2) . . ?
C16 C15 C15 120.10(15) . 7_565 ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
K1 C17 H17 117.0 . . ?
C16 C17 K1 97.34(16) . . ?
C16 C17 H17 117.0 . . ?
C17 C17 K1 78.53(5) 7_565 . ?
C17 C17 C16 120.68(15) 7_565 . ?
C17 C17 H17 117.0 7_565 . ?
O2 C18 H18A 109.8 . . ?
O2 C18 H18B 109.8 . . ?
O2 C18 C19 109.4(2) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
O3 C19 C18 109.1(2) . . ?
O3 C19 H19A 109.9 . . ?
O3 C19 H19B 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O3 C20 H20A 109.8 . . ?
O3 C20 H20B 109.8 . . ?
O3 C20 C21 109.5(2) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
O4 C21 C20 108.0(2) . . ?
O4 C21 H21A 110.1 . . ?
O4 C21 H21B 110.1 . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O4 C22 H22A 109.9 . . ?
O4 C22 H22B 109.9 . . ?
O4 C22 C23 109.0(2) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
O5 C23 C22 108.2(2) . . ?
O5 C23 H23A 110.1 . . ?
O5 C23 H23B 110.1 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
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
K1 P1 O1 C1 88.10(15) 1_556 . . . ?
K1 P1 N1 C2 -83.47(17) 1_556 . . . ?
K1 P1 N1 C15 112.48(17) 1_556 . . . ?
K1 O2 C18 C19 -41.4(3) . . . . ?
K1 O3 C19 C18 -53.6(3) . . . . ?
K1 O3 C20 C21 40.1(3) . . . . ?
K1 O4 C21 C20 60.0(2) . . . . ?
K1 O4 C22 C23 -53.4(2) . . . . ?
K1 O5 C23 C22 -44.5(3) . . . . ?
P1 O1 C1 C2 20.5(2) . . . . ?
P1 O1 C1 C6 -160.13(19) . . . . ?
P1 N1 C2 C1 -17.5(2) . . . . ?
P1 N1 C2 C3 161.6(2) . . . . ?
P1 N1 C15 C15 -0.56(18) . . . 7_565 ?
P1 N1 C15 C16 175.8(2) . . . . ?
O1 P1 O1 C1 -165.99(12) 7_565 . . . ?
O1 P1 N1 C2 23.67(17) . . . . ?
O1 P1 N1 C2 92.7(2) 7_565 . . . ?
O1 P1 N1 C15 -71.4(2) 7_565 . . . ?
O1 P1 N1 C15 -140.38(19) . . . . ?
O1 C1 C2 N1 -1.5(3) . . . . ?
O1 C1 C2 C3 179.3(2) . . . . ?
O1 C1 C6 C5 -177.4(2) . . . . ?
O1 C1 C6 C7 2.6(4) . . . . ?
O2 C18 C19 O3 63.6(3) . . . . ?
O3 C20 C21 O4 -69.0(3) . . . . ?
O4 C22 C23 O5 65.7(3) . . . . ?
N1 P1 O1 C1 -95.63(19) 7_565 . . . ?
N1 P1 O1 C1 -24.45(17) . . . . ?
N1 P1 N1 C2 164.75(12) 7_565 . . . ?
N1 P1 N1 C15 0.7(2) 7_565 . . . ?
N1 C2 C3 C4 178.8(2) . . . . ?
N1 C15 C16 C17 -177.0(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C6 C7 C8 -62.1(3) . . . . ?
C1 C6 C7 C9 178.6(2) . . . . ?
C1 C6 C7 C10 57.9(3) . . . . ?
C2 N1 C15 C15 -161.8(2) . . . 7_565 ?
C2 N1 C15 C16 14.6(4) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C1 C6 C7 -178.1(2) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C3 C4 C11 -177.5(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C11 C12 -65.8(3) . . . . ?
C3 C4 C11 C13 172.8(2) . . . . ?
C3 C4 C11 C14 53.3(3) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C4 C5 C6 C7 178.3(2) . . . . ?
C5 C4 C11 C12 114.3(3) . . . . ?
C5 C4 C11 C13 -7.1(3) . . . . ?
C5 C4 C11 C14 -126.6(3) . . . . ?
C5 C6 C7 C8 117.8(3) . . . . ?
C5 C6 C7 C9 -1.5(3) . . . . ?
C5 C6 C7 C10 -122.2(2) . . . . ?
C6 C1 C2 N1 179.1(2) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C11 C4 C5 C6 179.5(2) . . . . ?
C15 N1 C2 C1 144.7(2) . . . . ?
C15 N1 C2 C3 -36.2(4) . . . . ?
C15 C15 C16 C17 -0.9(3) 7_565 . . . ?
C15 C16 C17 K1 81.9(2) . . . . ?
C15 C16 C17 C17 1.0(3) . . . 7_565 ?
C18 O2 C18 C19 178.39(19) 7_565 . . . ?
C19 O3 C20 C21 170.5(2) . . . . ?
C20 O3 C19 C18 173.9(2) . . . . ?
C21 O4 C22 C23 -174.3(2) . . . . ?
C22 O4 C21 C20 -177.8(2) . . . . ?
C23 O5 C23 C22 166.8(2) 7_565 . . . ?
_shelx_res_file
;
TITL rom152_0ma_a_a.res in Pnma
rom152_0ma_a.res
created by SHELXL-2017/1 at 14:16:50 on 25-Feb-2021
REM Old TITL rom152_0ma_a in Pn21a #33
REM SHELXT solution in Pnma
REM R1 0.137, Rweak 0.007, Alpha 0.031, Orientation as input
REM Formula found by SHELXT: C46 K1 N2 O8 P
CELL 0.71073 19.6406 24.8694 9.5347 90 90 90
ZERR 4 0.0014 0.0015 0.0006 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C H K N O P
UNIT 184 272 4 8 32 4
L.S. 10
PLAN 6
SIZE 0.186 0.196 0.281
TEMP -163
CONF
BOND $H
list 4
fmap 2
acta
MORE -1
OMIT 1 6 2
OMIT 3 4 2
OMIT 3 6 3
OMIT 1 3 1
OMIT 5 12 1
OMIT 8 8 0
OMIT 0 4 0
OMIT 5 1 3
OMIT 6 0 1
OMIT 6 3 0
OMIT 6 9 0
OMIT 8 3 0
OMIT 1 5 4
OMIT 0 12 0
OMIT 0 3 5
OMIT 0 6 0
OMIT 4 0 1
OMIT 4 11 4
OMIT 1 0 1
OMIT 2 6 5
OMIT 11 2 1
OMIT 6 0 6
OMIT 3 2 5
OMIT 0 2 4
OMIT 7 0 7
OMIT 0 0 6
OMIT 3 0 6
OMIT 6 3 6
OMIT 1 1 3
OMIT 6 2 8
OMIT 0 5 1
OMIT 9 3 6
OMIT 12 3 5
OMIT 2 4 6
OMIT 2 8 4
OMIT 6 1 1
OMIT 1 1 10
OMIT 5 0 5
REM
REM
REM
WGHT 0.075900 6.417800
FVAR 0.27861
K1 3 0.641005 0.250000 0.186720 10.50000 0.01777 0.01812 =
0.02795 0.00000 0.00663 0.00000
P1 6 0.594157 0.250000 0.822795 10.50000 0.01533 0.02135 =
0.02376 0.00000 0.00462 0.00000
O1 5 0.526032 0.296219 0.800776 11.00000 0.01576 0.01911 =
0.02859 -0.00101 0.00325 0.00173
O2 5 0.538792 0.250000 0.384183 10.50000 0.02491 0.04358 =
0.03011 0.00000 0.00764 0.00000
O3 5 0.575888 0.346491 0.251404 11.00000 0.02866 0.03062 =
0.02333 -0.00736 -0.00539 0.00672
O4 5 0.706316 0.349580 0.120811 11.00000 0.02806 0.02435 =
0.02705 0.00215 -0.00271 -0.00055
O5 5 0.758324 0.250000 0.034797 10.50000 0.02258 0.02877 =
0.04376 0.00000 0.01063 0.00000
N1 4 0.642800 0.298244 0.718302 11.00000 0.01789 0.02031 =
0.02525 0.00136 0.00737 -0.00023
C1 1 0.547901 0.346936 0.775741 11.00000 0.01750 0.02053 =
0.01514 -0.00120 -0.00072 -0.00010
C2 1 0.615515 0.349779 0.725537 11.00000 0.01823 0.02276 =
0.01529 -0.00044 -0.00020 0.00174
C3 1 0.644572 0.398918 0.693983 11.00000 0.01802 0.02295 =
0.01843 0.00078 0.00228 -0.00070
AFIX 43
H3 2 0.690561 0.400635 0.663436 11.00000 -1.20000
AFIX 0
C4 1 0.606319 0.446218 0.706967 11.00000 0.02234 0.02114 =
0.01548 -0.00077 -0.00002 -0.00199
C5 1 0.539875 0.442301 0.757266 11.00000 0.02120 0.02168 =
0.01897 -0.00272 -0.00094 0.00251
AFIX 43
H5 2 0.513956 0.474346 0.766784 11.00000 -1.20000
AFIX 0
C6 1 0.509317 0.393122 0.794655 11.00000 0.01663 0.02334 =
0.01530 -0.00277 -0.00104 0.00035
C7 1 0.436623 0.389628 0.853723 11.00000 0.01546 0.02446 =
0.02240 -0.00322 0.00047 0.00134
C8 1 0.392139 0.356494 0.752719 11.00000 0.01522 0.03414 =
0.02849 -0.00716 -0.00194 -0.00138
AFIX 137
H8A 2 0.389971 0.374616 0.661559 11.00000 -1.50000
H8B 2 0.346117 0.353137 0.791452 11.00000 -1.50000
H8C 2 0.412010 0.320636 0.740845 11.00000 -1.50000
AFIX 0
C9 1 0.403459 0.445057 0.869945 11.00000 0.02257 0.02783 =
0.03202 -0.00185 0.00281 0.00462
AFIX 137
H9A 2 0.430521 0.466974 0.934667 11.00000 -1.50000
H9B 2 0.357274 0.440820 0.907240 11.00000 -1.50000
H9C 2 0.401375 0.462824 0.778303 11.00000 -1.50000
AFIX 0
C10 1 0.437915 0.362262 0.998261 11.00000 0.02373 0.03386 =
0.02291 -0.00077 0.00509 0.00101
AFIX 137
H10A 2 0.454695 0.325348 0.988292 11.00000 -1.50000
H10B 2 0.391793 0.361652 1.037441 11.00000 -1.50000
H10C 2 0.468082 0.382339 1.061195 11.00000 -1.50000
AFIX 0
C11 1 0.638674 0.499987 0.665614 11.00000 0.02479 0.01863 =
0.02073 -0.00250 0.00214 -0.00261
C12 1 0.697702 0.513007 0.765574 11.00000 0.03550 0.04162 =
0.03559 -0.00148 -0.00252 -0.01606
AFIX 137
H12A 2 0.680927 0.513495 0.862366 11.00000 -1.50000
H12B 2 0.716678 0.548307 0.741937 11.00000 -1.50000
H12C 2 0.733177 0.485529 0.756224 11.00000 -1.50000
AFIX 0
C13 1 0.588177 0.546476 0.668256 11.00000 0.03829 0.02146 =
0.04906 -0.00134 0.00632 -0.00186
AFIX 137
H13A 2 0.550292 0.538651 0.604558 11.00000 -1.50000
H13B 2 0.611059 0.579538 0.638157 11.00000 -1.50000
H13C 2 0.570697 0.551145 0.763751 11.00000 -1.50000
AFIX 0
C14 1 0.666940 0.496114 0.515671 11.00000 0.06170 0.02497 =
0.02678 -0.00041 0.01271 -0.00825
AFIX 137
H14A 2 0.701966 0.468089 0.511788 11.00000 -1.50000
H14B 2 0.686928 0.530713 0.488753 11.00000 -1.50000
H14C 2 0.629950 0.487069 0.450848 11.00000 -1.50000
AFIX 0
C15 1 0.688071 0.278160 0.618810 11.00000 0.01045 0.03229 =
0.01510 0.00541 -0.00093 -0.00169
C16 1 0.727371 0.306223 0.521916 11.00000 0.01997 0.02691 =
0.02079 0.00177 0.00337 -0.00106
AFIX 43
H16 2 0.727000 0.344418 0.520614 11.00000 -1.20000
AFIX 0
C17 1 0.767422 0.277532 0.426470 11.00000 0.01945 0.03565 =
0.02080 0.00297 0.00406 -0.00259
AFIX 13
H17 2 0.809257 0.295801 0.390374 11.00000 -1.20000
AFIX 0
C18 1 0.499495 0.297526 0.396131 11.00000 0.03201 0.06292 =
0.03845 -0.00320 0.01480 0.01410
AFIX 23
H18A 2 0.475209 0.297790 0.487113 11.00000 -1.20000
H18B 2 0.465180 0.298788 0.320146 11.00000 -1.20000
AFIX 0
C19 1 0.545177 0.345353 0.386433 11.00000 0.04044 0.04672 =
0.02795 -0.01137 0.00357 0.01786
AFIX 23
H19A 2 0.518547 0.378647 0.401614 11.00000 -1.20000
H19B 2 0.580810 0.343285 0.459674 11.00000 -1.20000
AFIX 0
C20 1 0.614276 0.393967 0.231030 11.00000 0.04005 0.02485 =
0.03469 -0.00589 -0.00990 0.00886
AFIX 23
H20A 2 0.645241 0.399566 0.311647 11.00000 -1.20000
H20B 2 0.583342 0.425305 0.224800 11.00000 -1.20000
AFIX 0
C21 1 0.654778 0.389233 0.098994 11.00000 0.03580 0.02070 =
0.03978 0.00308 -0.01345 0.00069
AFIX 23
H21A 2 0.624854 0.378432 0.020333 11.00000 -1.20000
H21B 2 0.675871 0.424254 0.075561 11.00000 -1.20000
AFIX 0
C22 1 0.749359 0.343469 0.002392 11.00000 0.03109 0.02998 =
0.03164 0.00607 0.00045 -0.01036
AFIX 23
H22A 2 0.775536 0.376948 -0.013356 11.00000 -1.20000
H22B 2 0.721614 0.336288 -0.082247 11.00000 -1.20000
AFIX 0
C23 1 0.796925 0.297793 0.027821 11.00000 0.02261 0.04011 =
0.03029 0.00452 0.00602 -0.00664
AFIX 23
H23A 2 0.830547 0.295410 -0.049286 11.00000 -1.20000
H23B 2 0.821847 0.303358 0.116897 11.00000 -1.20000
AFIX 0
HKLF 4
REM rom152_0ma_a_a.res in Pnma
REM R1 = 0.0686 for 4596 Fo > 4sig(Fo) and 0.0890 for all 5883 data
REM 274 parameters refined using 0 restraints
END
WGHT 0.0754 6.4337
REM Highest difference peak 1.583, deepest hole -0.492, 1-sigma level 0.080
Q1 1 0.6146 0.2500 0.9317 10.50000 0.05 1.58
Q2 1 0.6977 0.2500 0.5714 10.50000 0.05 1.39
Q3 1 0.6352 0.2500 0.2593 10.50000 0.05 0.76
Q4 1 0.6102 0.2792 0.7532 11.00000 0.05 0.63
Q5 1 0.7859 0.2500 0.1050 10.50000 0.05 0.57
Q6 1 0.6401 0.2887 0.1813 11.00000 0.05 0.55
;
_shelx_res_checksum 10494
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8 -30 1 147.59 11.40
-8 30 -1 157.98 14.60
8 -30 -1 135.29 11.40
8 -30 2 34.10 6.60
-8 -30 2 28.00 6.10
-8 30 -2 35.60 9.20
8 -30 3 14.40 5.80
-8 30 -3 11.90 8.30
-8 -30 3 29.50 6.60
9 -30 0 0.50 5.00
9 -30 1 -6.40 5.40
9 -30 -1 2.10 5.20
9 -30 2 -2.90 5.30
-9 -30 2 12.40 5.60
9 -30 3 -0.10 5.40
-9 -30 3 10.20 5.20
10 -30 0 41.40 7.60
10 -30 1 21.00 6.50
10 -30 -1 20.90 6.40
10 -30 2 22.10 6.40
11 -30 0 1.70 5.50
0 31 0 -5.40 5.60
0 31 -1 -2.20 6.30
0 31 1 -6.40 5.40
0 31 2 2.00 5.70
0 31 -2 0.10 6.80
0 31 -3 -0.40 7.00
0 -31 3 -1.40 4.50
0 31 -4 -3.10 6.80
0 -31 4 1.00 5.60
-1 31 0 -6.50 4.60
1 31 0 -4.70 5.70
-1 31 1 11.70 6.70
1 -31 1 1.50 4.50
1 31 -1 6.50 6.40
-1 31 -1 3.00 7.00
1 31 1 -4.20 5.80
1 31 -2 -3.50 5.80
1 -31 2 -1.70 3.60
-1 31 2 5.20 5.40
-1 -31 2 0.90 4.70
-1 31 -2 4.30 6.30
1 31 2 -2.10 5.30
1 31 -3 10.40 7.00
-1 -31 3 -1.00 5.20
-1 31 -3 3.50 6.30
1 -31 4 3.80 5.20
1 31 -4 -9.30 7.10
-1 31 -4 -0.40 7.00
-1 -31 4 6.00 5.50
-2 31 0 128.19 12.30
2 31 0 132.59 12.50
2 -31 1 -1.80 4.30
-2 31 1 2.00 5.90
2 31 -1 3.70 6.60
2 31 1 0.10 5.80
-2 31 -1 9.50 6.50
-2 31 2 36.30 9.20
2 -31 2 29.60 5.60
2 31 -2 42.50 9.80
-2 31 -2 50.39 10.50
2 31 2 35.30 7.90
-2 -31 2 43.80 7.20
2 31 -3 -2.30 6.10
2 -31 3 -3.20 4.40
-2 31 -3 0.80 6.10
-2 -31 3 -5.30 4.30
2 31 -4 3.70 8.00
-2 -31 4 1.00 5.30
-2 31 -4 1.20 7.50
-3 31 0 -4.80 4.70
3 31 0 -2.10 5.40
3 -31 1 -4.90 3.60
3 31 -1 10.50 6.10
-3 31 1 -1.60 5.60
-3 31 -1 -0.60 5.40
3 31 1 4.30 5.10
3 31 -2 0.70 5.80
3 -31 2 2.40 4.70
3 31 2 2.70 5.50
-3 31 -2 0.80 5.90
-3 -31 2 -3.20 4.50
3 31 -3 5.00 6.90
3 -31 3 1.70 4.70
-3 31 -3 -1.30 6.10
-3 -31 3 5.90 5.60
3 31 -4 3.50 8.30
-3 -31 4 3.20 5.80
-3 31 -4 13.30 8.00
-4 31 0 40.30 8.60
4 -31 0 37.60 6.60
-4 31 1 9.80 6.50
4 -31 1 -0.80 4.80
4 31 -1 5.90 5.90
-4 31 -1 7.40 7.00
4 -31 2 19.20 5.30
4 31 -2 14.00 7.10
-4 -31 2 19.70 6.10
-4 31 -2 13.60 7.00
4 -31 3 6.10 4.50
4 31 -3 2.10 7.10
-4 -31 3 4.70 5.40
-4 31 -3 -0.90 6.60
4 -31 4 28.30 6.10
4 31 -4 33.00 10.10
-4 31 -4 25.80 9.10
-4 -31 4 47.60 8.40
-5 31 0 4.90 5.70
5 -31 0 -5.60 4.20
-5 31 1 1.00 5.60
5 -31 1 -4.10 4.20
-5 31 -1 5.40 6.60
5 -31 2 44.70 7.20
-5 31 -2 43.40 9.70
-5 -31 2 59.09 9.50
5 -31 3 40.80 6.80
5 31 -3 44.80 10.10
-5 -31 3 43.00 7.80
-5 31 -3 33.70 9.30
6 -31 0 29.30 6.80
-6 31 0 35.60 8.00
6 -31 1 81.49 8.80
-6 31 1 87.49 11.00
-6 31 -1 74.29 11.30
6 -31 2 -0.70 4.40
-6 31 -2 -0.90 6.00
6 -31 3 54.39 7.50
-6 -31 3 51.19 8.00
-6 31 -3 43.80 10.60
7 -31 0 4.20 5.50
-7 31 0 0.40 6.10
7 -31 1 8.80 5.20
-7 31 1 8.10 6.30
-7 31 -1 8.30 7.00
7 -31 -1 0.10 5.10
7 -31 2 -1.20 4.50
-7 31 -2 4.90 6.90
8 -31 0 42.20 7.50
8 -31 1 14.90 6.50
8 -31 -1 12.00 6.00
8 -31 2 17.50 6.50
-8 31 -2 2.50 7.30
9 -31 0 -5.50 4.60
9 -31 1 4.30 5.30
9 -31 -1 4.00 5.50
0 32 0 35.60 8.80
0 32 -1 -1.40 6.20
0 32 1 5.20 6.40
0 32 -2 -1.90 6.60
0 32 -3 0.00 7.20
-1 32 0 1.70 5.40
1 32 0 -3.70 5.70
-1 32 1 4.80 6.30
1 32 -1 -0.90 5.40
-1 32 -1 1.30 6.10
1 32 1 -3.70 6.00
1 32 -2 -5.10 5.60
1 32 2 -3.70 5.50
-1 32 -2 -4.60 5.40
1 32 -3 -1.90 6.60
-1 32 -3 -4.70 7.00
-1 -32 3 5.60 5.20
-2 32 0 40.60 8.30
2 32 0 28.20 7.60
2 32 -1 -5.40 6.20
-2 32 1 -0.60 5.60
2 -32 1 -2.70 4.00
-2 32 -1 0.30 6.20
2 32 1 2.40 5.50
2 -32 2 8.90 5.10
2 32 -2 0.70 7.30
-2 32 -2 -0.10 6.70
2 32 2 8.00 6.30
2 32 -3 5.10 7.50
-2 -32 3 7.30 5.80
-2 32 -3 5.60 7.10
3 32 0 3.80 6.10
-3 32 0 -5.10 5.40
3 -32 1 -5.10 4.70
-3 32 1 3.50 6.00
3 32 -1 1.60 6.10
-3 32 -1 -3.60 6.70
3 32 1 8.90 6.20
3 -32 2 19.10 5.70
3 32 -2 19.40 8.50
-3 32 -2 28.10 8.60
3 32 2 30.90 7.40
-4 32 0 6.20 6.50
4 32 0 13.20 7.10
4 -32 1 3.80 4.70
-4 32 1 14.80 6.70
4 32 -1 16.40 7.00
-4 32 -1 6.30 7.30
4 32 -2 26.80 7.90
4 -32 2 35.00 6.50
-4 32 -2 25.30 8.80
-5 32 0 -5.50 5.60
5 -32 0 1.40 4.80
5 -32 1 5.20 4.90
-5 32 1 6.30 6.20
-5 32 -1 4.30 6.60
5 32 -2 40.60 9.30
5 -32 2 31.40 6.90
-5 32 -2 35.10 9.00
6 -32 0 17.10 6.00
-6 32 0 8.30 7.00
6 -32 1 -4.10 4.40
-6 32 -1 3.20 6.30
0 33 0 1.10 6.80
0 33 1 58.19 10.00
0 33 -1 45.10 10.10
1 33 0 2.60 5.80
-1 33 0 -0.60 5.80
1 33 -1 1.50 6.20
-1 33 1 8.90 6.50
-1 33 -1 -2.00 5.90
1 33 1 2.90 6.40
2 33 0 81.89 11.90
-2 33 0 98.09 12.20
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 95453
_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_RomanTA54b
_database_code_depnum_ccdc_archive 'CCDC 2122219'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record
;
2021-11-15 deposited with the CCDC. 2022-04-27 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2014/7
_shelx_SHELXL_version_number 2014/7
_chemical_name_systematic ?
_chemical_name_common RomanTA54b
_chemical_melting_point ?
_chemical_formula_moiety 'C26 H20 O'
_chemical_formula_sum 'C26 H20 O'
_chemical_formula_weight 348.42
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 3
_space_group_name_H-M_alt 'P 2'
_space_group_name_Hall 'P 2y'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
_cell_length_a 28.975(5)
_cell_length_b 5.9041(9)
_cell_length_c 17.275(3)
_cell_angle_alpha 90
_cell_angle_beta 106.661(4)
_cell_angle_gamma 90
_cell_volume 2831.2(8)
_cell_formula_units_Z 6
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 7003
_cell_measurement_theta_min 1.603
_cell_measurement_theta_max 24.483
_exptl_crystal_description needle
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.226
_exptl_crystal_F_000 1104
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.210
_exptl_crystal_size_mid 0.090
_exptl_crystal_size_min 0.090
_exptl_absorpt_coefficient_mu 0.073
_shelx_estimated_absorpt_T_min 0.985
_shelx_estimated_absorpt_T_max 0.993
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.965
_exptl_absorpt_correction_T_max 0.973
_exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source ?
_diffrn_measurement_device_type 'APEX2 (Bruker AXS)'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number 17031
_diffrn_reflns_av_unetI/netI 0.1970
_diffrn_reflns_av_R_equivalents 0.0892
_diffrn_reflns_limit_h_min -33
_diffrn_reflns_limit_h_max 32
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_theta_min 1.603
_diffrn_reflns_theta_max 24.483
_diffrn_reflns_theta_full 24.483
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total 7003
_reflns_number_gt 3599
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement 'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_abs_structure_details
;
Flack x determined using 1001 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.0
_chemical_absolute_configuration unk
_refine_ls_number_reflns 7003
_refine_ls_number_parameters 731
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.2118
_refine_ls_R_factor_gt 0.0698
_refine_ls_wR_factor_ref 0.1768
_refine_ls_wR_factor_gt 0.1250
_refine_ls_goodness_of_fit_ref 0.913
_refine_ls_restrained_S_all 0.913
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
# start Validation Reply Form
_vrf_PLAT340_RomanTA54b
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01448 Ang.
RESPONSE: Slight disordered phenyl groups in the structure
;
# end Validation Reply Form
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8315(2) -0.1643(9) 1.1438(3) 0.0351(16) Uani 1 1 d . . . . .
C1 C 0.8201(4) 0.0299(13) 1.1874(5) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.8361(4) 0.0619(14) 1.1114(6) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.8549(3) 0.0754(15) 1.2683(5) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.8521(4) 0.2698(16) 1.3092(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.8284 0.3797 1.2848 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8826(4) 0.3104(17) 1.3847(7) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.8804 0.4492 1.4113 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9160(4) 0.1544(19) 1.4219(6) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.9367 0.1803 1.4748 0.059 Uiso 1 1 calc R U . . .
C7 C 0.9191(4) -0.041(2) 1.3813(7) 0.067(4) Uani 1 1 d . . . . .
H7 H 0.9426 -0.1515 1.4061 0.081 Uiso 1 1 calc R U . . .
C8 C 0.8886(4) -0.0821(17) 1.3049(6) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.8912 -0.2196 1.2778 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7677(3) 0.0478(16) 1.1829(5) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.7399(4) 0.2368(15) 1.1560(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.7535 0.3646 1.1371 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6924(4) 0.2406(16) 1.1563(6) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.6731 0.3701 1.1371 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6732(3) 0.0575(17) 1.1844(6) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.6404 0.0605 1.1843 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7009(4) -0.1322(17) 1.2129(6) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.6874 -0.2581 1.2330 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7478(4) -0.1357(15) 1.2117(5) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.7671 -0.2656 1.2308 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8882(3) 0.1280(16) 1.1207(6) 0.037(3) Uani 1 1 d . . . . .
C16 C 0.9069(4) 0.3393(16) 1.1491(5) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.8872 0.4466 1.1657 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9541(4) 0.3941(17) 1.1533(6) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.9666 0.5393 1.1719 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9830(4) 0.236(2) 1.1304(7) 0.059(3) Uani 1 1 d . . . . .
H18 H 1.0157 0.2697 1.1350 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9636(4) 0.0324(19) 1.1010(6) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.9830 -0.0722 1.0824 0.060 Uiso 1 1 calc R U . . .
C20 C 0.9170(4) -0.0279(16) 1.0973(6) 0.047(3) Uani 1 1 d . . . . .
H20 H 0.9049 -0.1739 1.0789 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8008(3) 0.1158(15) 1.0311(5) 0.031(2) Uani 1 1 d . . . . .
C22 C 0.8018(3) 0.3258(15) 0.9944(6) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.8237 0.4391 1.0219 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7714(3) 0.3697(17) 0.9191(6) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.7729 0.5114 0.8939 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7385(3) 0.2079(17) 0.8799(6) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.7169 0.2377 0.8281 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7378(4) 0.0058(18) 0.9166(6) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.7154 -0.1061 0.8896 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7685(3) -0.0433(16) 0.9921(6) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.7671 -0.1865 1.0164 0.055 Uiso 1 1 calc R U . . .
O1A O 0.8282(2) 0.1602(9) 0.6669(3) 0.0398(17) Uani 1 1 d . . . . .
C1A C 0.8208(3) 0.3872(14) 0.6957(6) 0.037(3) Uani 1 1 d . . . . .
C2A C 0.8363(3) 0.3564(14) 0.6198(6) 0.039(2) Uani 1 1 d . . . . .
C3A C 0.8561(3) 0.4556(15) 0.7708(6) 0.033(2) Uani 1 1 d . . . . .
C4A C 0.8660(3) 0.3112(16) 0.8378(6) 0.044(3) Uani 1 1 d . . . . .
H4A H 0.8502 0.1688 0.8336 0.053 Uiso 1 1 calc R U . . .
C5A C 0.8982(4) 0.374(2) 0.9094(7) 0.056(3) Uani 1 1 d . . . . .
H5A H 0.9054 0.2729 0.9540 0.067 Uiso 1 1 calc R U . . .
C6A C 0.9205(4) 0.585(2) 0.9172(7) 0.058(3) Uani 1 1 d . . . . .
H6A H 0.9428 0.6287 0.9670 0.070 Uiso 1 1 calc R U . . .
C7A C 0.9102(4) 0.7269(18) 0.8530(7) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.9248 0.8723 0.8576 0.071 Uiso 1 1 calc R U . . .
C8A C 0.8786(3) 0.6603(16) 0.7815(6) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.8720 0.7620 0.7370 0.056 Uiso 1 1 calc R U . . .
C9A C 0.7687(3) 0.4371(15) 0.6895(5) 0.034(2) Uani 1 1 d . . . . .
C10A C 0.7326(3) 0.2853(16) 0.6565(5) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.7401 0.1466 0.6351 0.046 Uiso 1 1 calc R U . . .
C11A C 0.6852(3) 0.3308(17) 0.6540(6) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.6608 0.2215 0.6331 0.057 Uiso 1 1 calc R U . . .
C12A C 0.6736(4) 0.5400(16) 0.6828(5) 0.043(3) Uani 1 1 d . . . . .
H12A H 0.6411 0.5742 0.6800 0.052 Uiso 1 1 calc R U . . .
C13A C 0.7089(4) 0.6918(16) 0.7143(6) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.7011 0.8333 0.7336 0.052 Uiso 1 1 calc R U . . .
C14A C 0.7562(4) 0.6429(15) 0.7187(5) 0.042(3) Uani 1 1 d . . . . .
H14A H 0.7807 0.7504 0.7418 0.050 Uiso 1 1 calc R U . . .
C15A C 0.8883(3) 0.3909(15) 0.6229(6) 0.036(2) Uani 1 1 d . . . . .
C16A C 0.9234(4) 0.2337(16) 0.6565(5) 0.043(3) Uani 1 1 d . . . . .
H16A H 0.9150 0.1000 0.6799 0.052 Uiso 1 1 calc R U . . .
C17A C 0.9698(4) 0.2662(18) 0.6568(6) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.9933 0.1531 0.6785 0.055 Uiso 1 1 calc R U . . .
C18A C 0.9828(4) 0.4576(19) 0.6265(6) 0.054(3) Uani 1 1 d . . . . .
H18A H 1.0155 0.4817 0.6284 0.065 Uiso 1 1 calc R U . . .
C19A C 0.9486(4) 0.6195(17) 0.5926(6) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.9576 0.7546 0.5709 0.064 Uiso 1 1 calc R U . . .
C20A C 0.9013(4) 0.5839(16) 0.5904(6) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.8775 0.6937 0.5662 0.058 Uiso 1 1 calc R U . . .
C21A C 0.8004(3) 0.3694(17) 0.5370(6) 0.038(3) Uani 1 1 d . . . . .
C22A C 0.7960(4) 0.1877(17) 0.4851(6) 0.049(3) Uani 1 1 d . . . . .
H22A H 0.8142 0.0541 0.5027 0.059 Uiso 1 1 calc R U . . .
C23A C 0.7652(4) 0.1994(18) 0.4078(7) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.7627 0.0743 0.3723 0.061 Uiso 1 1 calc R U . . .
C24A C 0.7385(4) 0.386(2) 0.3821(6) 0.057(3) Uani 1 1 d . . . . .
H24A H 0.7163 0.3905 0.3297 0.069 Uiso 1 1 calc R U . . .
C25A C 0.7438(4) 0.573(2) 0.4331(7) 0.058(3) Uani 1 1 d . . . . .
H25A H 0.7262 0.7071 0.4141 0.069 Uiso 1 1 calc R U . . .
C26A C 0.7741(4) 0.5654(18) 0.5104(6) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.7770 0.6924 0.5452 0.060 Uiso 1 1 calc R U . . .
O1B O 0.5000 0.6434(12) 0.5000 0.035(2) Uani 1 2 d S T P . .
C1B C 0.5071(3) 0.8546(14) 0.4612(5) 0.033(2) Uani 1 1 d . . . . .
C2B C 0.5591(3) 0.9035(14) 0.4657(5) 0.032(2) Uani 1 1 d . . . . .
C3B C 0.5955(4) 0.7549(16) 0.4973(5) 0.041(3) Uani 1 1 d . . . . .
H3B H 0.5885 0.6159 0.5193 0.049 Uiso 1 1 calc R U . . .
C4B C 0.6423(3) 0.8019(16) 0.4981(6) 0.042(3) Uani 1 1 d . . . . .
H4B H 0.6669 0.6927 0.5186 0.051 Uiso 1 1 calc R U . . .
C5B C 0.6538(4) 1.0050(16) 0.4695(5) 0.040(3) Uani 1 1 d . . . . .
H5B H 0.6861 1.0373 0.4707 0.048 Uiso 1 1 calc R U . . .
C6B C 0.6181(4) 1.1608(16) 0.4391(6) 0.043(3) Uani 1 1 d . . . . .
H6B H 0.6257 1.3030 0.4201 0.051 Uiso 1 1 calc R U . . .
C7B C 0.5706(4) 1.1105(15) 0.4360(5) 0.043(3) Uani 1 1 d . . . . .
H7B H 0.5458 1.2173 0.4136 0.052 Uiso 1 1 calc R U . . .
C8B C 0.4721(3) 0.8924(15) 0.3812(5) 0.032(2) Uani 1 1 d . . . . .
C9B C 0.4643(4) 0.7199(17) 0.3247(6) 0.047(3) Uani 1 1 d . . . . .
H9B H 0.4811 0.5807 0.3387 0.056 Uiso 1 1 calc R U . . .
C10B C 0.4330(4) 0.7454(19) 0.2489(7) 0.054(3) Uani 1 1 d . . . . .
H10B H 0.4281 0.6255 0.2107 0.065 Uiso 1 1 calc R U . . .
C11B C 0.4089(4) 0.945(2) 0.2290(6) 0.054(3) Uani 1 1 d . . . . .
H11B H 0.3871 0.9620 0.1765 0.065 Uiso 1 1 calc R U . . .
C12B C 0.4151(4) 1.1259(17) 0.2828(7) 0.055(3) Uani 1 1 d . . . . .
H12B H 0.3987 1.2657 0.2679 0.065 Uiso 1 1 calc R U . . .
C13B C 0.4465(4) 1.0914(17) 0.3595(6) 0.049(3) Uani 1 1 d . . . . .
H13B H 0.4506 1.2090 0.3984 0.059 Uiso 1 1 calc R U . . .
O1C O 0.5000 0.3056(13) 0.0000 0.036(2) Uani 1 2 d S T P . .
C1C C 0.4910(3) 0.5194(13) 0.0365(5) 0.031(2) Uani 1 1 d . . . . .
C2C C 0.5264(3) 0.5690(15) 0.1182(5) 0.031(2) Uani 1 1 d . . . . .
C3C C 0.5239(3) 0.7768(16) 0.1552(6) 0.044(3) Uani 1 1 d . . . . .
H3C H 0.5007 0.8852 0.1278 0.053 Uiso 1 1 calc R U . . .
C4C C 0.5542(3) 0.8295(16) 0.2308(6) 0.043(3) Uani 1 1 d . . . . .
H4C H 0.5519 0.9718 0.2550 0.051 Uiso 1 1 calc R U . . .
C5C C 0.5877(4) 0.6733(18) 0.2700(6) 0.045(3) Uani 1 1 d . . . . .
H5C H 0.6091 0.7061 0.3218 0.053 Uiso 1 1 calc R U . . .
C6C C 0.5901(4) 0.4662(17) 0.2332(6) 0.051(3) Uani 1 1 d . . . . .
H6C H 0.6131 0.3571 0.2605 0.061 Uiso 1 1 calc R U . . .
C7C C 0.5599(4) 0.4155(15) 0.1580(6) 0.044(3) Uani 1 1 d . . . . .
H7C H 0.5624 0.2732 0.1338 0.053 Uiso 1 1 calc R U . . .
C8C C 0.4393(3) 0.5545(16) 0.0316(5) 0.035(2) Uani 1 1 d . . . . .
C9C C 0.4154(3) 0.3822(16) 0.0577(6) 0.044(3) Uani 1 1 d . . . . .
H9C H 0.4325 0.2477 0.0783 0.053 Uiso 1 1 calc R U . . .
C10C C 0.3682(4) 0.3979(17) 0.0551(6) 0.051(3) Uani 1 1 d . . . . .
H10C H 0.3524 0.2748 0.0722 0.062 Uiso 1 1 calc R U . . .
C11C C 0.3436(3) 0.5942(18) 0.0273(6) 0.047(3) Uani 1 1 d . . . . .
H11C H 0.3107 0.6072 0.0259 0.056 Uiso 1 1 calc R U . . .
C12C C 0.3660(4) 0.7724(17) 0.0013(6) 0.049(3) Uani 1 1 d . . . . .
H12C H 0.3486 0.9074 -0.0176 0.059 Uiso 1 1 calc R U . . .
C13C C 0.4149(4) 0.7542(16) 0.0030(6) 0.046(3) Uani 1 1 d . . . . .
H13C H 0.4307 0.8755 -0.0151 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.041(4) 0.030(3) 0.031(4) 0.004(3) 0.006(3) 0.006(3)
C1 0.050(7) 0.027(5) 0.033(6) 0.003(5) 0.017(6) 0.010(5)
C2 0.046(7) 0.036(5) 0.043(7) 0.018(5) 0.015(6) 0.009(5)
C3 0.026(6) 0.033(5) 0.021(6) 0.003(5) 0.003(5) -0.007(5)
C4 0.045(7) 0.053(7) 0.043(8) 0.005(6) 0.008(6) 0.004(6)
C5 0.058(8) 0.052(7) 0.044(8) -0.007(6) 0.010(7) -0.005(6)
C6 0.049(8) 0.063(7) 0.028(7) -0.003(6) -0.001(6) -0.017(6)
C7 0.053(8) 0.067(8) 0.071(10) 0.018(8) 0.002(8) 0.011(7)
C8 0.053(7) 0.049(6) 0.036(7) -0.005(6) -0.001(6) 0.004(6)
C9 0.032(6) 0.048(6) 0.026(6) 0.006(5) 0.003(5) 0.000(6)
C10 0.045(7) 0.040(5) 0.043(7) 0.004(5) 0.012(6) 0.001(6)
C11 0.047(7) 0.038(6) 0.046(8) 0.002(5) 0.007(6) 0.007(6)
C12 0.029(6) 0.060(7) 0.045(7) -0.011(6) 0.005(6) -0.002(6)
C13 0.040(7) 0.054(7) 0.044(7) 0.006(6) 0.011(6) -0.011(6)
C14 0.047(7) 0.042(6) 0.037(7) 0.012(5) 0.001(6) 0.000(6)
C15 0.030(6) 0.046(6) 0.030(6) 0.016(5) 0.001(5) -0.006(5)
C16 0.047(7) 0.053(7) 0.033(7) 0.005(6) 0.008(6) 0.000(6)
C17 0.046(7) 0.051(6) 0.050(8) 0.007(6) 0.002(6) -0.012(6)
C18 0.037(7) 0.070(8) 0.064(9) 0.019(7) 0.007(7) -0.003(7)
C19 0.038(7) 0.061(7) 0.053(8) 0.003(6) 0.014(6) 0.018(6)
C20 0.043(7) 0.044(6) 0.053(8) 0.004(5) 0.011(6) 0.001(6)
C21 0.029(6) 0.041(6) 0.020(6) 0.008(5) 0.003(5) 0.007(5)
C22 0.041(7) 0.039(6) 0.035(7) 0.001(5) 0.004(6) -0.008(5)
C23 0.039(6) 0.058(6) 0.032(7) 0.009(6) 0.007(6) 0.004(6)
C24 0.038(7) 0.067(7) 0.032(7) 0.003(6) 0.006(6) 0.005(6)
C25 0.039(7) 0.062(7) 0.033(7) -0.006(6) -0.005(6) -0.010(6)
C26 0.038(7) 0.049(6) 0.043(7) 0.007(6) 0.002(6) -0.010(6)
O1A 0.046(4) 0.039(4) 0.033(4) 0.008(3) 0.008(4) 0.002(3)
C1A 0.041(6) 0.029(5) 0.041(7) -0.003(5) 0.014(6) -0.001(5)
C2A 0.042(6) 0.034(5) 0.039(7) 0.012(5) 0.010(6) 0.001(5)
C3A 0.023(6) 0.038(5) 0.033(7) -0.003(5) 0.000(5) -0.003(5)
C4A 0.039(7) 0.052(6) 0.044(8) 0.003(6) 0.014(6) -0.003(5)
C5A 0.037(7) 0.087(9) 0.040(8) 0.016(7) 0.007(6) 0.022(7)
C6A 0.029(7) 0.097(10) 0.043(8) -0.014(8) 0.002(6) 0.011(7)
C7A 0.050(8) 0.052(7) 0.068(9) -0.020(7) 0.007(7) -0.008(6)
C8A 0.028(6) 0.055(7) 0.046(7) 0.009(6) -0.006(6) 0.008(5)
C9A 0.031(6) 0.042(6) 0.030(6) 0.000(5) 0.010(5) -0.005(5)
C10A 0.036(6) 0.047(6) 0.027(6) 0.004(5) 0.000(5) 0.004(5)
C11A 0.031(7) 0.063(7) 0.045(8) 0.007(6) 0.003(6) -0.013(6)
C12A 0.044(7) 0.049(6) 0.034(7) 0.007(5) 0.009(6) 0.019(6)
C13A 0.038(7) 0.045(6) 0.039(7) -0.004(6) -0.002(6) -0.001(6)
C14A 0.040(7) 0.046(6) 0.033(7) -0.006(5) -0.002(6) -0.009(5)
C15A 0.037(6) 0.038(5) 0.030(6) 0.001(5) 0.005(5) -0.006(5)
C16A 0.049(7) 0.044(6) 0.030(7) 0.003(5) 0.001(6) -0.002(6)
C17A 0.031(7) 0.055(7) 0.043(8) -0.005(6) -0.001(6) 0.005(6)
C18A 0.031(7) 0.078(8) 0.053(8) -0.005(7) 0.010(6) 0.001(7)
C19A 0.049(8) 0.060(7) 0.051(8) 0.008(6) 0.012(7) -0.013(6)
C20A 0.038(7) 0.045(6) 0.058(8) -0.002(6) 0.009(6) 0.003(6)
C21A 0.025(6) 0.049(6) 0.041(7) 0.003(6) 0.010(5) 0.001(5)
C22A 0.054(8) 0.045(6) 0.053(8) 0.002(6) 0.023(7) 0.001(6)
C23A 0.049(8) 0.055(7) 0.049(8) -0.014(6) 0.013(7) -0.011(6)
C24A 0.042(7) 0.095(9) 0.025(7) 0.006(7) -0.008(6) -0.014(8)
C25A 0.045(7) 0.074(8) 0.050(8) 0.004(7) 0.008(7) 0.011(7)
C26A 0.054(8) 0.055(7) 0.038(7) 0.004(6) 0.010(7) 0.003(6)
O1B 0.040(6) 0.029(5) 0.033(6) 0.000 0.006(5) 0.000
C1B 0.039(6) 0.032(5) 0.029(6) 0.001(5) 0.009(5) 0.004(5)
C2B 0.032(6) 0.038(6) 0.023(6) -0.003(5) 0.005(5) 0.001(5)
C3B 0.049(7) 0.047(6) 0.027(7) 0.002(5) 0.011(6) -0.003(6)
C4B 0.031(7) 0.054(7) 0.039(7) -0.001(6) 0.004(6) 0.011(5)
C5B 0.041(7) 0.051(6) 0.023(6) -0.006(5) 0.005(6) -0.012(6)
C6B 0.050(7) 0.038(6) 0.037(7) 0.004(5) 0.006(6) -0.005(6)
C7B 0.049(8) 0.043(6) 0.034(7) -0.001(5) 0.007(6) 0.018(5)
C8B 0.027(6) 0.038(5) 0.028(6) 0.011(5) 0.000(5) 0.006(5)
C9B 0.047(7) 0.053(6) 0.040(7) -0.007(6) 0.013(6) 0.008(6)
C10B 0.057(8) 0.063(7) 0.041(8) -0.006(6) 0.013(7) -0.010(7)
C11B 0.040(7) 0.085(8) 0.034(7) 0.003(7) 0.004(6) -0.010(7)
C12B 0.050(8) 0.052(7) 0.058(9) 0.021(7) 0.010(7) 0.021(6)
C13B 0.051(7) 0.061(7) 0.038(7) -0.007(6) 0.016(7) -0.002(6)
O1C 0.031(6) 0.034(5) 0.041(6) 0.000 0.007(5) 0.000
C1C 0.036(6) 0.030(5) 0.029(6) 0.000(5) 0.013(5) 0.005(5)
C2C 0.027(6) 0.038(6) 0.027(6) 0.000(5) 0.003(5) -0.005(5)
C3C 0.034(6) 0.051(7) 0.042(8) 0.007(6) 0.001(6) 0.003(5)
C4C 0.044(7) 0.043(6) 0.043(8) -0.015(6) 0.013(6) -0.007(6)
C5C 0.038(7) 0.068(7) 0.023(6) -0.001(6) 0.002(6) -0.011(6)
C6C 0.049(8) 0.057(7) 0.041(7) 0.004(6) 0.004(7) 0.012(6)
C7C 0.046(7) 0.042(6) 0.040(7) -0.001(6) 0.005(6) 0.006(6)
C8C 0.029(6) 0.043(5) 0.028(6) 0.003(5) 0.001(5) 0.010(5)
C9C 0.033(7) 0.045(6) 0.049(7) 0.004(6) 0.004(6) 0.002(6)
C10C 0.040(7) 0.050(7) 0.064(9) -0.003(6) 0.016(6) -0.002(6)
C11C 0.024(6) 0.074(8) 0.038(7) -0.018(6) 0.000(6) 0.010(6)
C12C 0.057(8) 0.051(7) 0.035(7) 0.001(5) 0.006(6) 0.018(6)
C13C 0.051(8) 0.052(6) 0.039(7) 0.005(6) 0.017(6) -0.002(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
O1 C1 1.460(9) . ?
O1 C2 1.468(9) . ?
C1 C3 1.496(11) . ?
C1 C9 1.502(12) . ?
C1 C2 1.523(12) . ?
C2 C21 1.503(12) . ?
C2 C15 1.524(12) . ?
C3 C4 1.363(12) . ?
C3 C8 1.365(11) . ?
C4 C5 1.373(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.356(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.376(12) . ?
C9 C14 1.384(12) . ?
C10 C11 1.379(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.378(12) . ?
C15 C16 1.391(12) . ?
C16 C17 1.389(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.360(11) . ?
C21 C22 1.396(12) . ?
C22 C23 1.371(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1A C1A 1.467(9) . ?
O1A C2A 1.473(9) . ?
C1A C3A 1.461(12) . ?
C1A C9A 1.512(11) . ?
C1A C2A 1.513(12) . ?
C2A C15A 1.506(12) . ?
C2A C21A 1.512(12) . ?
C3A C8A 1.360(11) . ?
C3A C4A 1.398(12) . ?
C4A C5A 1.370(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(14) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.353(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.368(13) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.371(11) . ?
C9A C14A 1.402(11) . ?
C10A C11A 1.387(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.408(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.352(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(12) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C20A 1.370(11) . ?
C15A C16A 1.376(11) . ?
C16A C17A 1.358(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.343(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.380(13) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.377(12) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.380(12) . ?
C21A C26A 1.389(13) . ?
C22A C23A 1.378(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.346(13) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.390(14) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.372(13) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O1B C1B 1.458(9) . ?
O1B C1B 1.458(9) 2_656 ?
C1B C8B 1.479(11) . ?
C1B C2B 1.512(11) . ?
C1B C1B 1.512(15) 2_656 ?
C2B C3B 1.360(11) . ?
C2B C7B 1.402(11) . ?
C3B C4B 1.383(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.372(12) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.393(12) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C13B 1.382(12) . ?
C8B C9B 1.384(12) . ?
C9B C10B 1.371(13) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.365(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.391(13) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.391(13) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
O1C C1C 1.467(9) 2_655 ?
O1C C1C 1.467(9) . ?
C1C C8C 1.491(11) . ?
C1C C1C 1.496(15) 2_655 ?
C1C C2C 1.516(11) . ?
C2C C7C 1.362(11) . ?
C2C C3C 1.395(12) . ?
C3C C4C 1.385(12) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.369(12) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.389(12) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.375(12) . ?
C6C H6C 0.9500 . ?
C7C H7C 0.9500 . ?
C8C C9C 1.377(11) . ?
C8C C13C 1.391(12) . ?
C9C C10C 1.359(12) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.373(13) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.377(12) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.412(12) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C2 62.7(5) . . ?
O1 C1 C3 115.6(7) . . ?
O1 C1 C9 113.8(8) . . ?
C3 C1 C9 115.9(7) . . ?
O1 C1 C2 58.9(5) . . ?
C3 C1 C2 119.6(8) . . ?
C9 C1 C2 120.0(9) . . ?
O1 C2 C21 115.6(8) . . ?
O1 C2 C1 58.4(5) . . ?
C21 C2 C1 121.8(8) . . ?
O1 C2 C15 112.8(7) . . ?
C21 C2 C15 115.8(8) . . ?
C1 C2 C15 118.5(9) . . ?
C4 C3 C8 118.4(9) . . ?
C4 C3 C1 120.7(9) . . ?
C8 C3 C1 120.8(8) . . ?
C3 C4 C5 121.4(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.7(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.2(10) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C8 121.2(11) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 120.0(10) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C14 119.5(9) . . ?
C10 C9 C1 124.0(9) . . ?
C14 C9 C1 116.4(9) . . ?
C9 C10 C11 120.0(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.8(10) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.0(9) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.0(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C9 120.8(9) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 119.8(9) . . ?
C20 C15 C2 117.5(8) . . ?
C16 C15 C2 122.6(9) . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.8(10) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 118.9(10) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 122.5(10) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 118.7(9) . . ?
C15 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C26 C21 C22 119.3(9) . . ?
C26 C21 C2 120.0(8) . . ?
C22 C21 C2 120.7(9) . . ?
C23 C22 C21 120.5(9) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.0(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.7(10) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 122.3(10) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 119.2(9) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C1A O1A C2A 62.0(5) . . ?
C3A C1A O1A 114.9(8) . . ?
C3A C1A C9A 116.1(8) . . ?
O1A C1A C9A 113.2(7) . . ?
C3A C1A C2A 119.8(8) . . ?
O1A C1A C2A 59.2(5) . . ?
C9A C1A C2A 120.1(9) . . ?
O1A C2A C15A 113.9(8) . . ?
O1A C2A C21A 112.7(8) . . ?
C15A C2A C21A 115.9(8) . . ?
O1A C2A C1A 58.8(5) . . ?
C15A C2A C1A 119.8(9) . . ?
C21A C2A C1A 121.2(8) . . ?
C8A C3A C4A 117.0(9) . . ?
C8A C3A C1A 123.5(9) . . ?
C4A C3A C1A 119.5(8) . . ?
C5A C4A C3A 120.4(9) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 120.5(11) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C7A C6A C5A 119.1(11) . . ?
C7A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C6A C7A C8A 119.7(10) . . ?
C6A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
C3A C8A C7A 123.2(10) . . ?
C3A C8A H8A 118.4 . . ?
C7A C8A H8A 118.4 . . ?
C10A C9A C14A 118.1(8) . . ?
C10A C9A C1A 122.0(8) . . ?
C14A C9A C1A 119.9(9) . . ?
C9A C10A C11A 121.1(9) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A H10A 119.4 . . ?
C10A C11A C12A 119.6(9) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C13A C12A C11A 119.6(9) . . ?
C13A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C12A C13A C14A 120.5(9) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C9A 121.0(9) . . ?
C13A C14A H14A 119.5 . . ?
C9A C14A H14A 119.5 . . ?
C20A C15A C16A 118.5(9) . . ?
C20A C15A C2A 119.2(9) . . ?
C16A C15A C2A 122.3(8) . . ?
C17A C16A C15A 121.2(10) . . ?
C17A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C18A C17A C16A 120.3(10) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C17A C18A C19A 120.1(10) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A H18A 119.9 . . ?
C20A C19A C18A 119.6(10) . . ?
C20A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
C15A C20A C19A 120.2(10) . . ?
C15A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C22A C21A C26A 119.5(10) . . ?
C22A C21A C2A 119.1(9) . . ?
C26A C21A C2A 121.3(9) . . ?
C23A C22A C21A 120.2(10) . . ?
C23A C22A H22A 119.9 . . ?
C21A C22A H22A 119.9 . . ?
C24A C23A C22A 120.7(11) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C23A C24A C25A 119.4(10) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C26A C25A C24A 121.0(11) . . ?
C26A C25A H25A 119.5 . . ?
C24A C25A H25A 119.5 . . ?
C25A C26A C21A 119.0(10) . . ?
C25A C26A H26A 120.5 . . ?
C21A C26A H26A 120.5 . . ?
C1B O1B C1B 62.5(7) . 2_656 ?
O1B C1B C8B 114.1(7) . . ?
O1B C1B C2B 114.2(7) . . ?
C8B C1B C2B 115.2(7) . . ?
O1B C1B C1B 58.8(3) . 2_656 ?
C8B C1B C1B 122.7(10) . 2_656 ?
C2B C1B C1B 118.4(10) . 2_656 ?
C3B C2B C7B 118.1(8) . . ?
C3B C2B C1B 122.9(8) . . ?
C7B C2B C1B 119.1(8) . . ?
C2B C3B C4B 121.4(9) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C5B C4B C3B 120.6(10) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C6B C5B C4B 119.3(9) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C7B 120.0(9) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 120.6(9) . . ?
C6B C7B H7B 119.7 . . ?
C2B C7B H7B 119.7 . . ?
C13B C8B C9B 118.0(9) . . ?
C13B C8B C1B 123.5(9) . . ?
C9B C8B C1B 118.5(8) . . ?
C10B C9B C8B 121.4(10) . . ?
C10B C9B H9B 119.3 . . ?
C8B C9B H9B 119.3 . . ?
C11B C10B C9B 119.1(11) . . ?
C11B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C10B C11B C12B 122.4(11) . . ?
C10B C11B H11B 118.8 . . ?
C12B C11B H11B 118.8 . . ?
C13B C12B C11B 116.7(10) . . ?
C13B C12B H12B 121.7 . . ?
C11B C12B H12B 121.7 . . ?
C8B C13B C12B 122.4(9) . . ?
C8B C13B H13B 118.8 . . ?
C12B C13B H13B 118.8 . . ?
C1C O1C C1C 61.3(7) 2_655 . ?
O1C C1C C8C 113.2(7) . . ?
O1C C1C C1C 59.3(3) . 2_655 ?
C8C C1C C1C 122.6(11) . 2_655 ?
O1C C1C C2C 114.3(7) . . ?
C8C C1C C2C 115.2(7) . . ?
C1C C1C C2C 118.6(10) 2_655 . ?
C7C C2C C3C 118.5(9) . . ?
C7C C2C C1C 122.3(8) . . ?
C3C C2C C1C 119.1(9) . . ?
C4C C3C C2C 121.8(9) . . ?
C4C C3C H3C 119.1 . . ?
C2C C3C H3C 119.1 . . ?
C5C C4C C3C 119.0(9) . . ?
C5C C4C H4C 120.5 . . ?
C3C C4C H4C 120.5 . . ?
C4C C5C C6C 119.2(10) . . ?
C4C C5C H5C 120.4 . . ?
C6C C5C H5C 120.4 . . ?
C7C C6C C5C 121.5(10) . . ?
C7C C6C H6C 119.2 . . ?
C5C C6C H6C 119.2 . . ?
C2C C7C C6C 120.0(9) . . ?
C2C C7C H7C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C9C C8C C13C 119.4(8) . . ?
C9C C8C C1C 118.0(8) . . ?
C13C C8C C1C 122.6(9) . . ?
C10C C9C C8C 122.3(9) . . ?
C10C C9C H9C 118.8 . . ?
C8C C9C H9C 118.8 . . ?
C9C C10C C11C 119.1(10) . . ?
C9C C10C H10C 120.5 . . ?
C11C C10C H10C 120.5 . . ?
C10C C11C C12C 120.9(9) . . ?
C10C C11C H11C 119.6 . . ?
C12C C11C H11C 119.6 . . ?
C11C C12C C13C 119.9(10) . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C8C C13C C12C 118.5(9) . . ?
C8C C13C H13C 120.8 . . ?
C12C C13C H13C 120.8 . . ?
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
C2 O1 C1 C3 -110.5(9) . . . . ?
C2 O1 C1 C9 111.8(9) . . . . ?
C1 O1 C2 C21 -113.1(9) . . . . ?
C1 O1 C2 C15 110.5(9) . . . . ?
C3 C1 C2 O1 103.7(8) . . . . ?
C9 C1 C2 O1 -101.3(9) . . . . ?
O1 C1 C2 C21 102.5(9) . . . . ?
C3 C1 C2 C21 -153.8(8) . . . . ?
C9 C1 C2 C21 1.1(13) . . . . ?
O1 C1 C2 C15 -100.6(8) . . . . ?
C3 C1 C2 C15 3.1(12) . . . . ?
C9 C1 C2 C15 158.1(8) . . . . ?
O1 C1 C3 C4 170.3(7) . . . . ?
C9 C1 C3 C4 -52.9(11) . . . . ?
C2 C1 C3 C4 103.0(10) . . . . ?
O1 C1 C3 C8 -13.2(12) . . . . ?
C9 C1 C3 C8 123.6(10) . . . . ?
C2 C1 C3 C8 -80.5(11) . . . . ?
C8 C3 C4 C5 1.1(14) . . . . ?
C1 C3 C4 C5 177.6(9) . . . . ?
C3 C4 C5 C6 -1.6(15) . . . . ?
C4 C5 C6 C7 1.6(16) . . . . ?
C5 C6 C7 C8 -1.0(17) . . . . ?
C4 C3 C8 C7 -0.5(14) . . . . ?
C1 C3 C8 C7 -177.1(9) . . . . ?
C6 C7 C8 C3 0.5(17) . . . . ?
O1 C1 C9 C10 -124.9(9) . . . . ?
C3 C1 C9 C10 97.6(11) . . . . ?
C2 C1 C9 C10 -58.2(13) . . . . ?
O1 C1 C9 C14 58.4(11) . . . . ?
C3 C1 C9 C14 -79.2(10) . . . . ?
C2 C1 C9 C14 125.0(9) . . . . ?
C14 C9 C10 C11 -1.3(14) . . . . ?
C1 C9 C10 C11 -178.0(9) . . . . ?
C9 C10 C11 C12 0.8(15) . . . . ?
C10 C11 C12 C13 0.3(15) . . . . ?
C11 C12 C13 C14 -0.9(15) . . . . ?
C12 C13 C14 C9 0.4(15) . . . . ?
C10 C9 C14 C13 0.7(14) . . . . ?
C1 C9 C14 C13 177.6(9) . . . . ?
O1 C2 C15 C20 48.1(12) . . . . ?
C21 C2 C15 C20 -88.4(10) . . . . ?
C1 C2 C15 C20 113.3(9) . . . . ?
O1 C2 C15 C16 -134.1(8) . . . . ?
C21 C2 C15 C16 89.5(11) . . . . ?
C1 C2 C15 C16 -68.8(12) . . . . ?
C20 C15 C16 C17 0.4(14) . . . . ?
C2 C15 C16 C17 -177.3(9) . . . . ?
C15 C16 C17 C18 -1.0(15) . . . . ?
C16 C17 C18 C19 2.5(16) . . . . ?
C17 C18 C19 C20 -3.6(17) . . . . ?
C16 C15 C20 C19 -1.4(14) . . . . ?
C2 C15 C20 C19 176.5(9) . . . . ?
C18 C19 C20 C15 3.0(16) . . . . ?
O1 C2 C21 C26 -2.2(12) . . . . ?
C1 C2 C21 C26 -69.5(11) . . . . ?
C15 C2 C21 C26 133.0(9) . . . . ?
O1 C2 C21 C22 -180.0(7) . . . . ?
C1 C2 C21 C22 112.8(10) . . . . ?
C15 C2 C21 C22 -44.8(12) . . . . ?
C26 C21 C22 C23 -1.5(14) . . . . ?
C2 C21 C22 C23 176.3(8) . . . . ?
C21 C22 C23 C24 1.8(14) . . . . ?
C22 C23 C24 C25 -1.2(14) . . . . ?
C23 C24 C25 C26 0.4(15) . . . . ?
C22 C21 C26 C25 0.7(14) . . . . ?
C2 C21 C26 C25 -177.1(8) . . . . ?
C24 C25 C26 C21 -0.2(15) . . . . ?
C2A O1A C1A C3A -111.1(9) . . . . ?
C2A O1A C1A C9A 112.3(9) . . . . ?
C1A O1A C2A C15A 111.5(9) . . . . ?
C1A O1A C2A C21A -113.8(9) . . . . ?
C3A C1A C2A O1A 102.9(9) . . . . ?
C9A C1A C2A O1A -100.6(9) . . . . ?
C3A C1A C2A C15A 1.5(13) . . . . ?
O1A C1A C2A C15A -101.5(9) . . . . ?
C9A C1A C2A C15A 157.9(8) . . . . ?
C3A C1A C2A C21A -157.8(9) . . . . ?
O1A C1A C2A C21A 99.3(9) . . . . ?
C9A C1A C2A C21A -1.3(13) . . . . ?
O1A C1A C3A C8A 132.9(9) . . . . ?
C9A C1A C3A C8A -91.8(11) . . . . ?
C2A C1A C3A C8A 65.5(12) . . . . ?
O1A C1A C3A C4A -50.9(11) . . . . ?
C9A C1A C3A C4A 84.4(10) . . . . ?
C2A C1A C3A C4A -118.2(9) . . . . ?
C8A C3A C4A C5A -2.2(14) . . . . ?
C1A C3A C4A C5A -178.6(9) . . . . ?
C3A C4A C5A C6A 1.9(15) . . . . ?
C4A C5A C6A C7A -0.4(16) . . . . ?
C5A C6A C7A C8A -0.9(16) . . . . ?
C4A C3A C8A C7A 1.0(15) . . . . ?
C1A C3A C8A C7A 177.3(9) . . . . ?
C6A C7A C8A C3A 0.5(16) . . . . ?
C3A C1A C9A C10A -138.8(9) . . . . ?
O1A C1A C9A C10A -2.8(12) . . . . ?
C2A C1A C9A C10A 63.9(12) . . . . ?
C3A C1A C9A C14A 40.6(12) . . . . ?
O1A C1A C9A C14A 176.6(7) . . . . ?
C2A C1A C9A C14A -116.7(10) . . . . ?
C14A C9A C10A C11A -1.8(14) . . . . ?
C1A C9A C10A C11A 177.7(9) . . . . ?
C9A C10A C11A C12A 2.6(14) . . . . ?
C10A C11A C12A C13A -1.6(14) . . . . ?
C11A C12A C13A C14A -0.2(15) . . . . ?
C12A C13A C14A C9A 1.1(16) . . . . ?
C10A C9A C14A C13A -0.1(14) . . . . ?
C1A C9A C14A C13A -179.5(9) . . . . ?
O1A C2A C15A C20A -171.6(8) . . . . ?
C21A C2A C15A C20A 55.2(12) . . . . ?
C1A C2A C15A C20A -105.1(11) . . . . ?
O1A C2A C15A C16A 9.2(13) . . . . ?
C21A C2A C15A C16A -124.0(10) . . . . ?
C1A C2A C15A C16A 75.6(12) . . . . ?
C20A C15A C16A C17A -0.9(15) . . . . ?
C2A C15A C16A C17A 178.4(9) . . . . ?
C15A C16A C17A C18A 2.3(16) . . . . ?
C16A C17A C18A C19A -2.0(16) . . . . ?
C17A C18A C19A C20A 0.3(17) . . . . ?
C16A C15A C20A C19A -0.8(15) . . . . ?
C2A C15A C20A C19A 179.8(9) . . . . ?
C18A C19A C20A C15A 1.1(16) . . . . ?
O1A C2A C21A C22A -56.9(11) . . . . ?
C15A C2A C21A C22A 76.8(11) . . . . ?
C1A C2A C21A C22A -123.2(9) . . . . ?
O1A C2A C21A C26A 127.3(9) . . . . ?
C15A C2A C21A C26A -99.0(10) . . . . ?
C1A C2A C21A C26A 61.0(12) . . . . ?
C26A C21A C22A C23A -0.9(14) . . . . ?
C2A C21A C22A C23A -176.9(9) . . . . ?
C21A C22A C23A C24A -0.9(15) . . . . ?
C22A C23A C24A C25A 2.9(16) . . . . ?
C23A C24A C25A C26A -3.1(16) . . . . ?
C24A C25A C26A C21A 1.3(15) . . . . ?
C22A C21A C26A C25A 0.7(14) . . . . ?
C2A C21A C26A C25A 176.5(9) . . . . ?
C1B O1B C1B C8B -114.8(10) 2_656 . . . ?
C1B O1B C1B C2B 109.7(10) 2_656 . . . ?
O1B C1B C2B C3B 5.1(12) . . . . ?
C8B C1B C2B C3B -129.9(9) . . . . ?
C1B C1B C2B C3B 71.3(9) 2_656 . . . ?
O1B C1B C2B C7B -175.0(7) . . . . ?
C8B C1B C2B C7B 50.0(11) . . . . ?
C1B C1B C2B C7B -108.8(8) 2_656 . . . ?
C7B C2B C3B C4B -2.0(14) . . . . ?
C1B C2B C3B C4B 177.9(8) . . . . ?
C2B C3B C4B C5B 2.5(15) . . . . ?
C3B C4B C5B C6B -0.7(15) . . . . ?
C4B C5B C6B C7B -1.3(15) . . . . ?
C5B C6B C7B C2B 1.6(15) . . . . ?
C3B C2B C7B C6B 0.0(13) . . . . ?
C1B C2B C7B C6B -179.9(9) . . . . ?
O1B C1B C8B C13B 130.1(8) . . . . ?
C2B C1B C8B C13B -94.9(10) . . . . ?
C1B C1B C8B C13B 63.0(10) 2_656 . . . ?
O1B C1B C8B C9B -50.0(10) . . . . ?
C2B C1B C8B C9B 85.0(10) . . . . ?
C1B C1B C8B C9B -117.2(7) 2_656 . . . ?
C13B C8B C9B C10B 1.1(14) . . . . ?
C1B C8B C9B C10B -178.8(9) . . . . ?
C8B C9B C10B C11B -0.1(16) . . . . ?
C9B C10B C11B C12B 0.4(17) . . . . ?
C10B C11B C12B C13B -1.6(16) . . . . ?
C9B C8B C13B C12B -2.4(14) . . . . ?
C1B C8B C13B C12B 177.5(9) . . . . ?
C11B C12B C13B C8B 2.6(15) . . . . ?
C1C O1C C1C C8C 115.3(11) 2_655 . . . ?
C1C O1C C1C C2C -110.1(10) 2_655 . . . ?
O1C C1C C2C C7C -7.3(11) . . . . ?
C8C C1C C2C C7C 126.3(9) . . . . ?
C1C C1C C2C C7C -74.3(9) 2_655 . . . ?
O1C C1C C2C C3C 174.4(7) . . . . ?
C8C C1C C2C C3C -52.0(11) . . . . ?
C1C C1C C2C C3C 107.4(8) 2_655 . . . ?
C7C C2C C3C C4C -0.2(14) . . . . ?
C1C C2C C3C C4C 178.1(8) . . . . ?
C2C C3C C4C C5C 0.2(14) . . . . ?
C3C C4C C5C C6C -0.4(14) . . . . ?
C4C C5C C6C C7C 0.6(15) . . . . ?
C3C C2C C7C C6C 0.4(14) . . . . ?
C1C C2C C7C C6C -177.9(8) . . . . ?
C5C C6C C7C C2C -0.6(15) . . . . ?
O1C C1C C8C C9C 50.8(11) . . . . ?
C1C C1C C8C C9C 118.2(7) 2_655 . . . ?
C2C C1C C8C C9C -83.3(10) . . . . ?
O1C C1C C8C C13C -130.1(8) . . . . ?
C1C C1C C8C C13C -62.7(11) 2_655 . . . ?
C2C C1C C8C C13C 95.8(11) . . . . ?
C13C C8C C9C C10C 1.4(15) . . . . ?
C1C C8C C9C C10C -179.5(10) . . . . ?
C8C C9C C10C C11C -1.6(16) . . . . ?
C9C C10C C11C C12C 0.8(16) . . . . ?
C10C C11C C12C C13C 0.2(15) . . . . ?
C9C C8C C13C C12C -0.3(14) . . . . ?
C1C C8C C13C C12C -179.4(9) . . . . ?
C11C C12C C13C C8C -0.4(15) . . . . ?
_refine_diff_density_max 0.261
_refine_diff_density_min -0.266
_refine_diff_density_rms 0.049
_shelx_res_file
;
romanta54b.res created by SHELXL-2014/7
TITL mo_RomanTA54b_0ma_a.res in P2
REM Old TITL mo_RomanTA54b_0ma in P2/c
REM SHELXT solution in P2
REM R1 0.194, Rweak 0.024, Alpha 0.006, Orientation as input
REM Flack x = 0.282 ( 2.370 ) from Parsons' quotients
REM Formula found by SHELXT: C78 O3
CELL 0.71073 28.9754 5.9041 17.2749 90 106.661 90
ZERR 6 0.005 0.0009 0.003 0 0.004 0
LATT -1
SYMM -X,+Y,-Z
SFAC C H O
UNIT 156 120 6
L.S. 10
PLAN 20
SIZE 0.09 0.09 0.21
TEMP -73
CONF
LIST 6
MORE -1
BOND $H
fmap 2
acta
OMIT 1 0 0
OMIT 2 0 0
OMIT -1 0 1
OMIT 0 0 1
OMIT 0 -1 1
OMIT -8 4 16
OMIT 0 -1 0
OMIT 0 1 1
OMIT 0 1 0
OMIT 3 2 15
OMIT -3 -1 1
REM
REM
REM
WGHT 0.052200
FVAR 0.27494
O1 3 0.831487 -0.164273 1.143807 11.00000 0.04101 0.03028 =
0.03113 0.00447 0.00596 0.00561
C1 1 0.820105 0.029861 1.187356 11.00000 0.04956 0.02681 =
0.03265 0.00259 0.01713 0.01015
C2 1 0.836073 0.061866 1.111413 11.00000 0.04617 0.03563 =
0.04331 0.01801 0.01511 0.00932
C3 1 0.854923 0.075350 1.268324 11.00000 0.02597 0.03343 =
0.02125 0.00322 0.00251 -0.00696
C4 1 0.852063 0.269841 1.309163 11.00000 0.04506 0.05264 =
0.04293 0.00531 0.00789 0.00440
AFIX 43
H4 2 0.828401 0.379704 1.284796 11.00000 -1.20000
AFIX 0
C5 1 0.882635 0.310425 1.384747 11.00000 0.05825 0.05150 =
0.04395 -0.00735 0.01025 -0.00481
AFIX 43
H5 2 0.880407 0.449189 1.411284 11.00000 -1.20000
AFIX 0
C6 1 0.915997 0.154393 1.421935 11.00000 0.04864 0.06350 =
0.02811 -0.00323 -0.00098 -0.01712
AFIX 43
H6 2 0.936671 0.180320 1.474796 11.00000 -1.20000
AFIX 0
C7 1 0.919091 -0.041436 1.381283 11.00000 0.05343 0.06726 =
0.07120 0.01832 0.00239 0.01065
AFIX 43
H7 2 0.942615 -0.151471 1.406052 11.00000 -1.20000
AFIX 0
C8 1 0.888640 -0.082076 1.304893 11.00000 0.05286 0.04912 =
0.03600 -0.00458 -0.00140 0.00435
AFIX 43
H8 2 0.891171 -0.219562 1.277830 11.00000 -1.20000
AFIX 0
C9 1 0.767711 0.047800 1.182875 11.00000 0.03176 0.04765 =
0.02567 0.00592 0.00300 -0.00019
C10 1 0.739924 0.236783 1.155959 11.00000 0.04456 0.03960 =
0.04330 0.00394 0.01233 0.00115
AFIX 43
H10 2 0.753486 0.364572 1.137147 11.00000 -1.20000
AFIX 0
C11 1 0.692407 0.240592 1.156306 11.00000 0.04741 0.03843 =
0.04619 0.00159 0.00725 0.00734
AFIX 43
H11 2 0.673058 0.370107 1.137096 11.00000 -1.20000
AFIX 0
C12 1 0.673240 0.057460 1.184371 11.00000 0.02930 0.06022 =
0.04526 -0.01106 0.00465 -0.00157
AFIX 43
H12 2 0.640447 0.060522 1.184295 11.00000 -1.20000
AFIX 0
C13 1 0.700856 -0.132177 1.212870 11.00000 0.03978 0.05400 =
0.04448 0.00616 0.01123 -0.01093
AFIX 43
H13 2 0.687412 -0.258085 1.232971 11.00000 -1.20000
AFIX 0
C14 1 0.747848 -0.135703 1.211673 11.00000 0.04667 0.04190 =
0.03686 0.01207 0.00082 0.00025
AFIX 43
H14 2 0.767082 -0.265599 1.230829 11.00000 -1.20000
AFIX 0
C15 1 0.888240 0.127999 1.120744 11.00000 0.03028 0.04588 =
0.03048 0.01588 0.00076 -0.00597
C16 1 0.906854 0.339316 1.149103 11.00000 0.04696 0.05288 =
0.03330 0.00515 0.00833 0.00049
AFIX 43
H16 2 0.887152 0.446578 1.165667 11.00000 -1.20000
AFIX 0
C17 1 0.954131 0.394055 1.153289 11.00000 0.04557 0.05082 =
0.05024 0.00688 0.00169 -0.01186
AFIX 43
H17 2 0.966605 0.539312 1.171853 11.00000 -1.20000
AFIX 0
C18 1 0.982970 0.236452 1.130351 11.00000 0.03723 0.07046 =
0.06396 0.01850 0.00734 -0.00296
AFIX 43
H18 2 1.015727 0.269746 1.134971 11.00000 -1.20000
AFIX 0
C19 1 0.963632 0.032430 1.100988 11.00000 0.03750 0.06082 =
0.05295 0.00255 0.01413 0.01789
AFIX 43
H19 2 0.982975 -0.072219 1.082381 11.00000 -1.20000
AFIX 0
C20 1 0.916960 -0.027889 1.097269 11.00000 0.04292 0.04374 =
0.05310 0.00429 0.01077 0.00093
AFIX 43
H20 2 0.904925 -0.173941 1.078890 11.00000 -1.20000
AFIX 0
C21 1 0.800801 0.115816 1.031086 11.00000 0.02866 0.04104 =
0.02032 0.00807 0.00340 0.00745
C22 1 0.801789 0.325797 0.994418 11.00000 0.04060 0.03912 =
0.03536 0.00078 0.00404 -0.00764
AFIX 43
H22 2 0.823699 0.439078 1.021860 11.00000 -1.20000
AFIX 0
C23 1 0.771366 0.369673 0.919090 11.00000 0.03922 0.05820 =
0.03189 0.00890 0.00737 0.00384
AFIX 43
H23 2 0.772867 0.511401 0.893887 11.00000 -1.20000
AFIX 0
C24 1 0.738545 0.207879 0.879854 11.00000 0.03782 0.06733 =
0.03206 0.00312 0.00628 0.00489
AFIX 43
H24 2 0.716887 0.237704 0.828096 11.00000 -1.20000
AFIX 0
C25 1 0.737840 0.005834 0.916615 11.00000 0.03943 0.06163 =
0.03317 -0.00622 -0.00497 -0.01046
AFIX 43
H25 2 0.715436 -0.106104 0.889576 11.00000 -1.20000
AFIX 0
C26 1 0.768550 -0.043275 0.992055 11.00000 0.03770 0.04940 =
0.04316 0.00660 0.00170 -0.00970
AFIX 43
H26 2 0.767147 -0.186471 1.016361 11.00000 -1.20000
AFIX 0
O1A 3 0.828153 0.160156 0.666863 11.00000 0.04561 0.03891 =
0.03311 0.00765 0.00822 0.00193
C1A 1 0.820800 0.387235 0.695678 11.00000 0.04074 0.02917 =
0.04139 -0.00288 0.01449 -0.00134
C2A 1 0.836320 0.356376 0.619834 11.00000 0.04198 0.03421 =
0.03859 0.01157 0.01003 0.00092
C3A 1 0.856108 0.455570 0.770842 11.00000 0.02332 0.03753 =
0.03327 -0.00302 -0.00043 -0.00279
C4A 1 0.865963 0.311240 0.837788 11.00000 0.03870 0.05217 =
0.04399 0.00299 0.01407 -0.00268
AFIX 43
H4A 2 0.850202 0.168761 0.833609 11.00000 -1.20000
AFIX 0
C5A 1 0.898209 0.374084 0.909361 11.00000 0.03742 0.08704 =
0.04013 0.01591 0.00723 0.02164
AFIX 43
H5A 2 0.905386 0.272882 0.953982 11.00000 -1.20000
AFIX 0
C6A 1 0.920542 0.585003 0.917237 11.00000 0.02853 0.09714 =
0.04321 -0.01403 0.00169 0.01059
AFIX 43
H6A 2 0.942755 0.628720 0.966995 11.00000 -1.20000
AFIX 0
C7A 1 0.910178 0.726926 0.853039 11.00000 0.04999 0.05245 =
0.06782 -0.01975 0.00672 -0.00807
AFIX 43
H7A 2 0.924780 0.872276 0.857634 11.00000 -1.20000
AFIX 0
C8A 1 0.878586 0.660250 0.781489 11.00000 0.02814 0.05535 =
0.04626 0.00902 -0.00582 0.00808
AFIX 43
H8A 2 0.872026 0.761957 0.737045 11.00000 -1.20000
AFIX 0
C9A 1 0.768688 0.437071 0.689515 11.00000 0.03131 0.04203 =
0.03043 -0.00007 0.00963 -0.00480
C10A 1 0.732578 0.285288 0.656543 11.00000 0.03589 0.04654 =
0.02741 0.00385 0.00033 0.00353
AFIX 43
H10A 2 0.740135 0.146631 0.635056 11.00000 -1.20000
AFIX 0
C11A 1 0.685200 0.330795 0.654035 11.00000 0.03128 0.06291 =
0.04474 0.00734 0.00350 -0.01302
AFIX 43
H11A 2 0.660756 0.221461 0.633053 11.00000 -1.20000
AFIX 0
C12A 1 0.673575 0.539975 0.682773 11.00000 0.04425 0.04924 =
0.03393 0.00725 0.00878 0.01895
AFIX 43
H12A 2 0.641110 0.574226 0.680039 11.00000 -1.20000
AFIX 0
C13A 1 0.708868 0.691822 0.714280 11.00000 0.03782 0.04483 =
0.03916 -0.00358 -0.00236 -0.00056
AFIX 43
H13A 2 0.701082 0.833295 0.733554 11.00000 -1.20000
AFIX 0
C14A 1 0.756224 0.642874 0.718682 11.00000 0.03976 0.04576 =
0.03264 -0.00635 -0.00172 -0.00911
AFIX 43
H14A 2 0.780685 0.750368 0.741827 11.00000 -1.20000
AFIX 0
C15A 1 0.888291 0.390886 0.622851 11.00000 0.03716 0.03754 =
0.02961 0.00059 0.00475 -0.00556
C16A 1 0.923389 0.233655 0.656465 11.00000 0.04896 0.04446 =
0.02965 0.00306 0.00150 -0.00207
AFIX 43
H16A 2 0.914972 0.099986 0.679881 11.00000 -1.20000
AFIX 0
C17A 1 0.969850 0.266208 0.656756 11.00000 0.03141 0.05485 =
0.04288 -0.00450 -0.00141 0.00483
AFIX 43
H17A 2 0.993301 0.153061 0.678463 11.00000 -1.20000
AFIX 0
C18A 1 0.982767 0.457640 0.626490 11.00000 0.03126 0.07754 =
0.05267 -0.00540 0.01024 0.00109
AFIX 43
H18A 2 1.015498 0.481710 0.628433 11.00000 -1.20000
AFIX 0
C19A 1 0.948581 0.619509 0.592560 11.00000 0.04903 0.05950 =
0.05066 0.00835 0.01250 -0.01266
AFIX 43
H19A 2 0.957647 0.754645 0.570865 11.00000 -1.20000
AFIX 0
C20A 1 0.901262 0.583926 0.590352 11.00000 0.03789 0.04505 =
0.05777 -0.00220 0.00882 0.00298
AFIX 43
H20A 2 0.877519 0.693655 0.566200 11.00000 -1.20000
AFIX 0
C21A 1 0.800367 0.369390 0.536972 11.00000 0.02507 0.04860 =
0.04063 0.00343 0.01020 0.00053
C22A 1 0.795956 0.187682 0.485064 11.00000 0.05357 0.04530 =
0.05279 0.00205 0.02288 0.00094
AFIX 43
H22A 2 0.814220 0.054071 0.502658 11.00000 -1.20000
AFIX 0
C23A 1 0.765154 0.199394 0.407813 11.00000 0.04948 0.05463 =
0.04861 -0.01422 0.01333 -0.01064
AFIX 43
H23A 2 0.762692 0.074263 0.372283 11.00000 -1.20000
AFIX 0
C24A 1 0.738517 0.386174 0.382138 11.00000 0.04153 0.09488 =
0.02509 0.00566 -0.00785 -0.01381
AFIX 43
H24A 2 0.716286 0.390534 0.329663 11.00000 -1.20000
AFIX 0
C25A 1 0.743829 0.572596 0.433087 11.00000 0.04521 0.07394 =
0.04981 0.00446 0.00771 0.01063
AFIX 43
H25A 2 0.726242 0.707130 0.414077 11.00000 -1.20000
AFIX 0
C26A 1 0.774077 0.565366 0.510410 11.00000 0.05361 0.05528 =
0.03835 0.00369 0.01043 0.00276
AFIX 43
H26A 2 0.776992 0.692416 0.545230 11.00000 -1.20000
AFIX 0
O1B 3 0.500000 0.643449 0.500000 10.50000 0.04016 0.02933 =
0.03349 0.00000 0.00592 0.00000
C1B 1 0.507124 0.854639 0.461174 11.00000 0.03915 0.03244 =
0.02864 0.00074 0.00940 0.00367
C2B 1 0.559058 0.903532 0.465666 11.00000 0.03193 0.03805 =
0.02332 -0.00265 0.00500 0.00066
C3B 1 0.595456 0.754902 0.497320 11.00000 0.04937 0.04677 =
0.02656 0.00191 0.01109 -0.00265
AFIX 43
H3B 2 0.588522 0.615897 0.519344 11.00000 -1.20000
AFIX 0
C4B 1 0.642332 0.801946 0.498104 11.00000 0.03108 0.05370 =
0.03880 -0.00122 0.00375 0.01127
AFIX 43
H4B 2 0.666866 0.692723 0.518648 11.00000 -1.20000
AFIX 0
C5B 1 0.653775 1.005046 0.469473 11.00000 0.04139 0.05121 =
0.02339 -0.00582 0.00468 -0.01191
AFIX 43
H5B 2 0.686102 1.037303 0.470725 11.00000 -1.20000
AFIX 0
C6B 1 0.618051 1.160840 0.439052 11.00000 0.04963 0.03817 =
0.03680 0.00354 0.00591 -0.00491
AFIX 43
H6B 2 0.625677 1.303040 0.420089 11.00000 -1.20000
AFIX 0
C7B 1 0.570599 1.110490 0.435975 11.00000 0.04929 0.04335 =
0.03430 -0.00124 0.00661 0.01750
AFIX 43
H7B 2 0.545843 1.217256 0.413571 11.00000 -1.20000
AFIX 0
C8B 1 0.472063 0.892405 0.381160 11.00000 0.02673 0.03799 =
0.02773 0.01122 0.00040 0.00566
C9B 1 0.464336 0.719884 0.324657 11.00000 0.04671 0.05266 =
0.04017 -0.00707 0.01253 0.00817
AFIX 43
H9B 2 0.481111 0.580727 0.338693 11.00000 -1.20000
AFIX 0
C10B 1 0.433000 0.745403 0.248867 11.00000 0.05708 0.06289 =
0.04089 -0.00614 0.01331 -0.00958
AFIX 43
H10B 2 0.428130 0.625481 0.210704 11.00000 -1.20000
AFIX 0
C11B 1 0.408901 0.945390 0.228987 11.00000 0.04006 0.08461 =
0.03387 0.00314 0.00351 -0.01013
AFIX 43
H11B 2 0.387079 0.961964 0.176510 11.00000 -1.20000
AFIX 0
C12B 1 0.415127 1.125885 0.282778 11.00000 0.05000 0.05193 =
0.05789 0.02083 0.00955 0.02057
AFIX 43
H12B 2 0.398747 1.265651 0.267856 11.00000 -1.20000
AFIX 0
C13B 1 0.446535 1.091441 0.359492 11.00000 0.05068 0.06061 =
0.03789 -0.00716 0.01598 -0.00239
AFIX 43
H13B 2 0.450585 1.209023 0.398412 11.00000 -1.20000
AFIX 0
O1C 3 0.500000 0.305613 0.000000 10.50000 0.03130 0.03406 =
0.04110 0.00000 0.00736 0.00000
C1C 1 0.491013 0.519351 0.036513 11.00000 0.03599 0.03022 =
0.02902 0.00016 0.01271 0.00493
C2C 1 0.526367 0.569041 0.118218 11.00000 0.02664 0.03785 =
0.02653 0.00022 0.00278 -0.00474
C3C 1 0.523852 0.776848 0.155213 11.00000 0.03405 0.05103 =
0.04187 0.00737 0.00107 0.00285
AFIX 43
H3C 2 0.500658 0.885195 0.127814 11.00000 -1.20000
AFIX 0
C4C 1 0.554247 0.829507 0.230794 11.00000 0.04359 0.04279 =
0.04261 -0.01510 0.01282 -0.00685
AFIX 43
H4C 2 0.551901 0.971826 0.255044 11.00000 -1.20000
AFIX 0
C5C 1 0.587725 0.673314 0.270020 11.00000 0.03808 0.06831 =
0.02311 -0.00121 0.00215 -0.01095
AFIX 43
H5C 2 0.609068 0.706117 0.321785 11.00000 -1.20000
AFIX 0
C6C 1 0.590096 0.466198 0.233174 11.00000 0.04901 0.05681 =
0.04057 0.00425 0.00370 0.01241
AFIX 43
H6C 2 0.613124 0.357130 0.260540 11.00000 -1.20000
AFIX 0
C7C 1 0.559887 0.415488 0.158032 11.00000 0.04563 0.04169 =
0.04005 -0.00122 0.00457 0.00641
AFIX 43
H7C 2 0.562389 0.273239 0.133849 11.00000 -1.20000
AFIX 0
C8C 1 0.439295 0.554488 0.031620 11.00000 0.02877 0.04323 =
0.02848 0.00322 0.00117 0.00987
C9C 1 0.415398 0.382191 0.057734 11.00000 0.03305 0.04500 =
0.04922 0.00401 0.00421 0.00179
AFIX 43
H9C 2 0.432525 0.247654 0.078324 11.00000 -1.20000
AFIX 0
C10C 1 0.368188 0.397898 0.055080 11.00000 0.04008 0.04974 =
0.06444 -0.00255 0.01569 -0.00242
AFIX 43
H10C 2 0.352416 0.274805 0.072234 11.00000 -1.20000
AFIX 0
C11C 1 0.343592 0.594164 0.027257 11.00000 0.02423 0.07353 =
0.03767 -0.01831 0.00026 0.01024
AFIX 43
H11C 2 0.310685 0.607171 0.025864 11.00000 -1.20000
AFIX 0
C12C 1 0.366006 0.772362 0.001350 11.00000 0.05659 0.05066 =
0.03530 0.00136 0.00598 0.01824
AFIX 43
H12C 2 0.348615 0.907440 -0.017596 11.00000 -1.20000
AFIX 0
C13C 1 0.414871 0.754165 0.002966 11.00000 0.05083 0.05196 =
0.03913 0.00530 0.01739 -0.00236
AFIX 43
H13C 2 0.430693 0.875471 -0.015095 11.00000 -1.20000
AFIX 0
HKLF 4
REM mo_RomanTA54b_0ma_a.res in P2
REM R1 = 0.0698 for 3599 Fo > 4sig(Fo) and 0.2118 for all 9003 data
REM 731 parameters refined using 1 restraints
END
WGHT 0.0522 0.0000
REM Highest difference peak 0.261, deepest hole -0.266, 1-sigma level 0.049
Q1 1 0.8227 0.4188 1.1615 11.00000 0.05 0.26
Q2 1 0.4381 0.9308 0.4374 11.00000 0.05 0.24
Q3 1 0.8326 0.7479 0.6314 11.00000 0.05 0.21
Q4 1 0.7665 0.4690 0.7801 11.00000 0.05 0.21
Q5 1 0.5582 0.5523 0.0630 11.00000 0.05 0.21
Q6 1 0.5000 0.9212 0.0000 10.50000 0.05 0.20
Q7 1 0.4404 1.2944 0.4812 11.00000 0.05 0.20
Q8 1 0.9029 0.1165 0.7202 11.00000 0.05 0.19
Q9 1 0.5710 0.6267 0.5604 11.00000 0.05 0.19
Q10 1 0.4977 1.2513 0.4846 11.00000 0.05 0.19
Q11 1 0.8971 0.4248 0.7229 11.00000 0.05 0.18
Q12 1 0.8379 -0.0954 1.1249 11.00000 0.05 0.18
Q13 1 0.7956 -0.2923 1.1024 11.00000 0.05 0.18
Q14 1 0.8502 0.4139 0.7990 11.00000 0.05 0.17
Q15 1 0.3097 0.6804 -0.0214 11.00000 0.05 0.17
Q16 1 0.8352 0.5376 0.7418 11.00000 0.05 0.17
Q17 1 0.8513 0.3833 0.7411 11.00000 0.05 0.17
Q18 1 0.7499 0.7546 0.3978 11.00000 0.05 0.17
Q19 1 0.9083 -0.0694 1.1804 11.00000 0.05 0.16
Q20 1 0.8624 0.0351 0.8189 11.00000 0.05 0.16
;
_shelx_res_checksum 27544
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-28 -1 8 -4.90 4.60
-28 -1 8 0.60 5.80
-28 1 7 -0.60 4.00
-28 -1 7 1.00 6.10
-28 -1 7 -7.70 4.00
-28 1 6 -0.10 4.00
-28 -1 6 -1.70 5.70
-28 -1 6 -5.60 3.60
-28 1 5 4.60 3.90
-28 -1 5 4.10 6.30
-28 1 4 3.00 3.40
-28 -1 4 10.50 6.70
-28 1 3 12.90 6.20
-28 1 3 2.20 3.30
-28 -1 3 5.50 6.90
-28 1 2 2.90 3.60
-28 1 2 6.20 6.00
-28 -1 2 6.30 6.90
-28 1 1 -2.90 3.20
-28 1 1 9.10 6.70
-28 -1 1 4.40 7.00
-28 1 0 9.10 7.10
-28 1 0 1.30 3.60
-28 -1 0 5.50 7.50
-28 1 -1 23.20 7.60
-28 1 -1 10.60 4.30
-28 -1 -1 16.50 8.30
-28 1 -2 1.20 3.80
-28 1 -2 13.30 7.70
-28 -1 -2 9.70 7.80
-28 1 -3 20.30 8.20
-28 -1 -3 18.80 8.10
-28 1 -4 22.80 8.50
-28 -1 -4 18.00 8.40
-28 1 -5 3.10 7.80
-28 -1 -5 7.60 8.10
28 -2 -14 21.10 7.30
-28 2 13 3.70 5.70
28 -2 -13 25.20 7.70
-28 2 12 -8.20 4.90
-28 -2 12 -10.90 6.30
28 -2 -12 2.50 6.10
-28 2 11 -0.40 4.80
-28 -2 11 0.40 6.90
28 -2 -11 11.10 7.30
-28 2 10 -2.70 4.50
28 -2 -10 15.40 7.80
-28 -2 10 1.20 6.60
-28 2 9 -5.50 4.10
28 -2 -9 0.00 7.20
-28 -2 9 -6.00 6.70
-28 2 8 2.10 4.50
28 -2 -8 2.30 7.90
-28 -2 8 0.20 6.70
-28 2 7 5.40 4.60
28 -2 -7 6.00 9.10
-28 -2 7 9.60 7.20
-28 2 6 -4.20 3.70
-28 -2 6 -3.20 6.80
-28 2 5 -2.80 3.70
-28 -2 5 2.40 6.80
-28 2 4 1.90 3.90
-28 -2 4 -5.70 6.50
-28 2 3 6.80 4.20
-28 -2 3 10.90 7.90
-28 2 2 -1.30 3.70
-28 -2 2 -1.00 7.00
-28 2 1 -2.60 3.90
-28 -2 1 -0.20 6.90
-28 2 0 2.30 3.90
-28 -2 0 -1.60 7.30
-28 2 -1 0.50 3.90
-28 2 -1 11.80 7.00
-28 -2 -1 1.10 7.20
-28 2 -2 0.00 3.90
-28 2 -2 10.40 7.20
-28 -2 -2 5.30 7.40
-28 2 -3 5.40 4.40
-28 2 -3 10.20 7.40
-28 -2 -3 8.70 7.60
-28 2 -4 5.00 4.40
-28 2 -4 17.80 7.40
-28 -2 -4 21.90 9.20
-28 3 11 -6.00 4.60
-28 -3 11 -13.10 7.10
28 -3 -11 11.70 6.90
-28 3 10 2.00 4.80
28 -3 -10 16.70 7.20
-28 -3 10 4.30 8.50
-28 3 9 -0.80 4.70
28 -3 -9 9.60 6.80
-28 -3 9 -9.20 7.10
-28 3 8 -8.50 4.10
28 -3 -8 4.30 7.30
-28 -3 8 -4.90 7.20
-28 3 7 -3.80 4.10
28 -3 -7 0.00 7.20
-28 -3 7 7.30 7.80
-28 3 6 3.00 4.40
-28 -3 6 4.50 7.80
28 -3 -6 7.90 7.80
-28 3 5 4.40 4.60
28 -3 -5 -3.10 7.80
-28 -3 5 -3.80 7.00
-28 3 4 6.60 4.70
28 -3 -4 0.20 7.90
-28 -3 4 8.20 7.30
-28 3 3 9.10 4.90
28 -3 -3 -14.90 8.50
-28 -3 3 3.10 7.30
-28 3 2 0.70 4.40
28 -3 -2 -20.00 8.70
-28 -3 2 2.90 8.00
-28 3 1 0.50 4.40
-28 -3 1 7.10 8.00
-28 3 0 2.10 4.50
-28 -3 0 11.80 8.40
-28 3 -1 0.00 4.30
-28 -3 -1 11.20 8.50
-29 0 14 -16.20 6.00
-29 0 13 -11.30 5.80
29 0 -12 -19.60 7.20
-29 0 12 -12.50 5.20
-29 0 11 -7.20 5.00
-29 0 10 -0.70 5.00
-29 0 9 -0.50 4.60
-29 0 8 0.40 4.30
-29 0 7 -1.30 3.90
-29 0 6 0.80 7.00
-29 0 6 -5.10 3.60
-29 0 5 -2.00 3.40
-29 0 5 2.70 5.90
-29 0 4 -1.80 3.40
-29 0 4 0.60 5.90
-29 0 3 -1.50 3.40
-29 0 3 0.00 6.00
-29 0 2 4.50 6.60
-29 0 1 3.20 7.10
-29 0 0 10.10 7.20
-29 0 -1 6.40 7.20
-29 0 -2 25.50 8.70
-29 0 -3 16.10 8.30
-29 0 -4 9.90 8.30
-29 1 14 -11.70 6.10
29 -1 -14 6.80 6.10
-29 1 13 0.90 5.80
29 -1 -13 9.10 6.70
-29 1 12 -7.50 5.00
29 -1 -12 10.70 7.90
-29 1 11 -6.20 4.30
29 -1 -11 -2.00 7.30
-29 1 10 -4.80 4.30
29 -1 -10 -16.50 7.70
-29 -1 10 -15.10 5.30
-29 1 9 -2.50 4.20
-29 -1 9 -8.80 4.90
-29 -1 9 0.50 6.60
-29 1 8 0.00 4.20
-29 -1 8 -6.80 4.60
-29 -1 8 -2.10 6.30
-29 1 7 11.80 4.90
-29 -1 7 1.90 5.00
-29 -1 7 16.40 6.60
-29 1 6 13.10 5.10
-29 -1 6 20.40 7.20
-29 1 5 1.20 4.00
-29 -1 5 8.30 6.80
-29 1 4 -2.10 3.60
-29 -1 4 8.90 7.10
-29 1 3 -0.70 3.40
-29 -1 3 1.80 7.00
-29 1 2 2.80 3.70
-29 1 2 4.90 6.30
-29 -1 2 2.60 6.70
-29 1 1 33.60 8.10
-29 1 1 20.80 5.00
-29 -1 1 39.70 9.10
-29 1 0 17.40 7.90
-29 1 0 4.40 4.10
-29 -1 0 11.80 8.10
-29 1 -1 11.90 7.70
-29 1 -1 4.00 4.20
-29 -1 -1 5.30 7.80
-29 1 -2 8.10 7.50
-29 -1 -2 -4.60 6.90
-29 1 -3 14.30 7.90
-29 -1 -3 3.00 7.70
-29 1 -4 18.50 8.30
-29 -1 -4 10.40 8.00
-29 2 13 -8.10 5.10
29 -2 -13 13.90 7.20
-29 2 12 -4.40 4.90
-29 -2 12 -10.70 9.40
29 -2 -12 9.30 6.30
-29 2 11 6.90 5.60
29 -2 -11 21.20 8.10
-29 -2 11 10.10 7.60
-29 2 10 -5.40 4.70
29 -2 -10 -9.00 6.60
-29 -2 10 -8.10 6.50
-29 2 9 -2.00 4.40
-29 -2 9 6.80 7.50
29 -2 -9 -1.60 7.40
-29 2 8 1.80 4.70
-29 -2 8 0.90 7.30
29 -2 -8 -6.60 7.80
-29 2 7 -2.00 4.10
29 -2 -7 -15.40 8.10
-29 -2 7 -1.00 7.20
-29 2 6 -1.50 4.00
-29 -2 6 -2.00 6.80
29 -2 -6 -17.10 8.80
-29 2 5 -0.10 3.70
-29 -2 5 -1.70 6.80
-29 2 4 5.50 4.20
-29 -2 4 8.10 7.70
-29 2 3 18.60 5.40
-29 -2 3 17.70 8.10
-29 2 2 3.50 4.10
-29 -2 2 -5.80 7.10
-29 2 1 -3.80 3.60
-29 -2 1 0.60 7.60
-29 2 0 -2.70 3.90
-29 -2 0 7.90 8.00
-29 2 -1 1.80 4.20
-29 -2 -1 -2.30 7.30
-29 2 -2 1.30 4.00
-29 2 -2 8.70 7.20
-29 -2 -2 4.80 7.60
-29 2 -3 4.10 4.40
-29 2 -3 10.20 7.50
-29 -2 -3 8.10 8.20
-29 3 10 -0.10 5.30
29 -3 -10 20.10 7.50
-29 3 9 -0.50 4.70
-29 -3 9 -7.10 7.30
29 -3 -9 10.00 6.70
-29 3 8 3.00 5.00
29 -3 -8 2.10 7.60
-29 -3 8 -0.20 7.40
-29 3 7 -4.80 4.10
29 -3 -7 10.80 7.90
-29 -3 7 -9.50 7.60
-29 3 6 4.90 4.80
-29 -3 6 7.10 8.20
29 -3 -6 7.30 8.00
-29 3 5 5.30 4.70
-29 -3 5 -2.00 7.80
29 -3 -5 6.40 8.40
-29 3 4 2.00 4.60
-29 -3 4 -5.10 7.40
29 -3 -4 -9.50 7.90
-29 3 3 4.30 4.60
29 -3 -3 -17.70 8.00
-29 -3 3 -0.30 7.40
-29 3 2 3.20 4.90
29 -3 -2 -25.10 9.20
-29 -3 2 5.50 8.10
-29 3 1 8.20 5.20
-29 -3 1 3.30 7.50
-29 3 0 4.40 5.10
-29 -3 0 2.40 7.90
-30 0 13 -17.40 6.10
30 0 -12 0.80 9.00
-30 0 12 2.20 6.20
-30 0 11 -7.80 5.00
-30 0 10 -3.80 4.90
-30 0 9 -7.20 4.50
-30 0 8 -1.90 4.20
-30 0 7 -6.70 3.80
-30 0 6 42.40 6.30
-30 0 5 -3.00 3.80
-30 0 5 6.00 6.10
-30 0 4 5.30 6.30
-30 0 4 -3.50 3.50
-30 0 3 4.90 6.60
-30 0 2 14.10 7.40
-30 0 1 3.40 6.90
-30 0 0 14.90 8.00
-30 0 -1 9.70 7.40
-30 0 -2 37.60 9.40
-30 0 -3 13.50 8.50
-30 1 13 -12.60 5.30
30 -1 -13 4.30 6.70
-30 1 12 1.80 5.60
30 -1 -12 7.70 7.70
-30 1 11 -2.90 4.80
30 -1 -11 -4.30 7.40
-30 1 10 -5.80 4.70
30 -1 -10 -13.60 8.50
-30 1 9 -2.80 4.40
-30 1 8 -2.10 4.30
-30 -1 8 -8.40 5.90
-30 1 7 -4.60 3.80
-30 -1 7 -2.40 6.10
-30 1 6 -1.50 4.10
-30 -1 6 -5.30 6.20
-30 1 5 -2.50 3.60
-30 -1 5 -0.80 6.60
-30 1 4 -2.40 3.60
-30 -1 4 4.70 6.80
-30 1 3 -1.30 3.50
-30 -1 3 9.60 7.00
-30 1 2 0.10 3.80
-30 -1 2 -0.40 6.90
-30 1 1 23.50 7.60
-30 1 1 11.00 4.60
-30 -1 1 21.40 8.20
-30 1 0 -1.70 5.20
-30 1 0 15.00 7.40
-30 -1 0 -2.40 7.20
-30 1 -1 10.60 7.60
-30 -1 -1 12.20 8.40
-30 1 -2 21.50 7.80
-30 -1 -2 -2.20 7.30
-30 1 -3 17.30 8.20
-30 -1 -3 4.00 7.60
30 -2 -12 22.90 7.70
-30 2 11 6.90 6.00
30 -2 -11 22.20 8.50
-30 -2 11 15.80 8.30
-30 2 10 -2.40 4.80
-30 -2 10 6.00 7.30
30 -2 -10 9.70 8.00
-30 2 9 -4.60 4.50
-30 -2 9 -9.00 6.80
30 -2 -9 -4.00 7.80
-30 2 8 -3.30 4.30
30 -2 -8 -13.00 7.40
-30 -2 8 3.10 7.40
-30 2 7 -1.80 4.50
-30 -2 7 0.30 7.00
30 -2 -7 -17.30 8.70
-30 2 6 -3.30 4.00
-30 -2 6 6.10 7.50
-30 2 5 -3.40 3.90
-30 -2 5 -1.60 6.70
-30 2 4 0.10 4.00
-30 -2 4 2.50 7.20
-30 2 3 -0.70 4.20
-30 -2 3 -7.20 7.00
-30 2 2 -3.80 3.80
-30 -2 2 4.50 7.80
-30 2 1 3.30 4.50
-30 -2 1 4.50 7.80
-30 2 0 -0.20 3.90
-30 -2 0 -3.90 7.20
-30 2 -1 -1.40 4.40
-30 -2 -1 -4.00 7.30
-30 3 7 -4.90 4.10
-30 -3 7 6.20 7.80
30 -3 -7 6.80 7.90
-30 3 6 0.30 4.30
-30 -3 6 12.30 8.80
30 -3 -6 -8.20 7.20
-30 3 5 -1.60 4.40
-30 -3 5 17.80 8.80
30 -3 -5 -6.90 8.10
-30 3 4 0.60 4.70
-30 -3 4 6.70 8.10
30 -3 -4 -9.60 8.00
-30 3 3 4.20 5.00
-30 -3 3 7.70 7.90
-31 0 12 -11.10 5.60
-31 0 11 -14.10 5.20
-31 0 10 -7.90 5.20
-31 0 9 -7.40 4.80
-31 0 8 5.70 5.10
-31 0 7 -8.50 4.00
-31 0 6 1.90 4.40
-31 0 5 -3.60 5.20
-31 0 4 0.20 6.20
-31 0 3 8.30 7.00
-31 0 2 0.60 6.90
-31 0 1 11.50 7.40
-31 0 0 17.50 8.30
-31 0 -1 4.30 7.20
-31 0 -2 18.60 8.60
-31 1 12 -8.00 5.40
31 -1 -12 15.00 8.50
-31 1 11 -3.10 4.90
31 -1 -11 -4.80 8.00
-31 1 10 -10.20 4.50
31 -1 -10 -14.70 8.20
-31 1 9 -6.20 4.10
-31 1 8 -1.70 4.60
-31 1 7 -4.40 4.00
-31 -1 7 -6.50 6.30
-31 1 6 2.20 4.40
-31 -1 6 4.30 6.80
-31 1 5 0.60 4.30
-31 -1 5 2.40 6.80
-31 1 4 -2.30 3.80
-31 -1 4 -5.40 7.00
-31 1 3 -4.00 3.70
-31 -1 3 7.40 7.50
-31 1 2 -0.60 3.60
-31 -1 2 4.30 7.20
-31 -1 1 8.00 8.00
-31 1 0 13.30 7.70
-31 -1 0 6.40 7.80
-31 1 -1 39.90 9.50
-31 -1 -1 25.30 8.70
-31 2 10 -0.80 5.10
31 -2 -10 10.60 8.10
-31 -2 10 -5.30 6.90
-31 2 9 -5.20 4.50
31 -2 -9 3.20 8.50
-31 -2 9 2.10 6.90
-31 2 8 -0.80 4.60
-31 -2 8 -4.50 7.30
31 -2 -8 -8.80 8.00
-31 2 7 -3.60 4.60
-31 -2 7 -4.00 7.20
31 -2 -7 -17.50 8.90
-31 2 6 -4.90 4.10
-31 -2 6 1.40 7.50
-31 2 5 -2.10 3.80
-31 -2 5 2.10 7.40
-31 2 4 -4.70 3.90
-31 -2 4 0.10 7.70
-31 2 3 1.60 4.60
-31 -2 3 3.50 7.80
-31 2 2 4.40 4.90
-31 -2 2 7.40 8.00
-31 2 1 2.90 4.80
-31 -2 1 9.50 8.10
-32 0 11 -14.50 5.40
-32 0 10 5.20 5.80
-32 0 9 -8.60 4.80
-32 0 8 -11.80 4.30
-32 0 7 -5.80 4.30
-32 0 3 9.50 7.10
-32 0 2 6.90 7.40
-32 0 1 8.50 7.70
-32 0 0 25.40 8.80
32 -1 -11 -10.10 8.60
-32 1 10 -11.00 4.80
-32 1 9 -3.50 5.10
-32 1 8 -7.00 4.70
-32 1 7 0.00 4.60
-32 1 6 -3.90 4.10
-32 -1 6 1.90 6.80
-32 1 5 -4.40 4.20
-32 -1 5 -7.10 6.60
-32 1 4 -4.40 4.20
-32 -1 4 17.20 8.00
-32 1 3 -3.20 4.00
-32 -1 3 4.30 7.60
-32 -1 2 6.20 7.30
-32 -1 1 24.70 9.00
32 -2 -8 -8.00 8.70
-32 2 7 -5.00 4.30
-32 -2 7 -6.90 7.10
-32 2 6 -4.10 4.60
-32 -2 6 -0.90 7.40
-32 2 5 6.30 5.00
-32 -2 5 1.90 7.70
-32 2 4 -0.30 4.30
-32 -2 4 -2.70 7.20
-33 0 8 -8.60 4.50
-33 0 2 15.70 7.60
-33 1 8 -6.40 5.00
-33 1 7 -5.20 4.50
-33 1 6 -4.10 4.40
-33 -1 6 -9.60 7.40
-33 1 5 -3.90 4.50
-33 -1 5 1.60 7.30
-33 1 4 -7.80 4.30
-33 -1 4 5.20 7.60
-33 -1 3 12.20 7.80
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 45626
#######################################################################
#
# 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_RomanTA63b
_database_code_depnum_ccdc_archive 'CCDC 2122224'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record
;
2021-11-15 deposited with the CCDC. 2022-04-27 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2014/7
_shelx_SHELXL_version_number 2014/7
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C34 H45 N2 O2 P [+ solvent]'
_chemical_formula_sum 'C34 H45 N2 O2 P [+ solvent]'
_chemical_formula_weight 544.69
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 11.0161(11)
_cell_length_b 18.175(2)
_cell_length_c 26.111(3)
_cell_angle_alpha 79.325(4)
_cell_angle_beta 78.548(3)
_cell_angle_gamma 76.878(2)
_cell_volume 4935.8(9)
_cell_formula_units_Z 6
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 15649
_cell_measurement_theta_min 1.609
_cell_measurement_theta_max 24.359
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.099
_exptl_crystal_F_000 1764
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.240
_exptl_crystal_size_mid 0.210
_exptl_crystal_size_min 0.180
_exptl_absorpt_coefficient_mu 0.113
_shelx_estimated_absorpt_T_min 0.973
_shelx_estimated_absorpt_T_max 0.980
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.953
_exptl_absorpt_correction_T_max 0.960
_exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source ?
_diffrn_measurement_device_type 'APEX2 (Bruker AXS)'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number 40836
_diffrn_reflns_av_unetI/netI 0.1212
_diffrn_reflns_av_R_equivalents 0.0759
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_theta_min 1.609
_diffrn_reflns_theta_max 24.359
_diffrn_reflns_theta_full 24.359
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total 15649
_reflns_number_gt 7866
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement 'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens mixed
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 15649
_refine_ls_number_parameters 1220
_refine_ls_number_restraints 1380
_refine_ls_R_factor_all 0.1472
_refine_ls_R_factor_gt 0.0601
_refine_ls_wR_factor_ref 0.1563
_refine_ls_wR_factor_gt 0.1214
_refine_ls_goodness_of_fit_ref 0.956
_refine_ls_restrained_S_all 0.919
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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
P1 P 1.36524(9) -0.36915(5) -0.12151(4) 0.0421(3) Uani 1 1 d . U . . .
H1 H 1.483(3) -0.3671(14) -0.1123(11) 0.039(8) Uiso 1 1 d . . . . .
O1 O 1.3326(2) -0.44045(12) -0.07488(9) 0.0462(7) Uani 1 1 d . U . . .
O2 O 1.2817(2) -0.31324(12) -0.07756(9) 0.0469(7) Uani 1 1 d . U . . .
N1 N 1.3938(3) -0.42988(15) -0.16811(12) 0.0422(8) Uani 1 1 d . U . . .
N2 N 1.3312(2) -0.29519(15) -0.17143(11) 0.0371(7) Uani 1 1 d . U . . .
C1 C 1.3817(3) -0.39476(19) -0.21987(16) 0.0392(9) Uani 1 1 d . U . . .
C2 C 1.3994(3) -0.4270(2) -0.26521(16) 0.0487(10) Uani 1 1 d . U . . .
H2 H 1.4285 -0.4805 -0.2646 0.058 Uiso 1 1 calc R U . . .
C3 C 1.3740(3) -0.3800(2) -0.31202(16) 0.0483(10) Uani 1 1 d . U . . .
H3 H 1.3852 -0.4019 -0.3434 0.058 Uiso 1 1 calc R U . . .
C4 C 1.3330(3) -0.3024(2) -0.31350(15) 0.0460(10) Uani 1 1 d . U . . .
H4 H 1.3148 -0.2712 -0.3456 0.055 Uiso 1 1 calc R U . . .
C5 C 1.3182(3) -0.2696(2) -0.26795(15) 0.0405(9) Uani 1 1 d . U . . .
H5 H 1.2907 -0.2160 -0.2689 0.049 Uiso 1 1 calc R U . . .
C6 C 1.3436(3) -0.31538(19) -0.22157(15) 0.0350(9) Uani 1 1 d . U . . .
C7 C 1.3873(3) -0.5059(2) -0.14618(16) 0.0439(10) Uani 1 1 d . U . . .
C8 C 1.3520(3) -0.51082(19) -0.09208(17) 0.0448(10) Uani 1 1 d . U . . .
C9 C 1.3308(3) -0.5772(2) -0.05847(16) 0.0463(10) Uani 1 1 d . U . . .
C10 C 1.3518(3) -0.6406(2) -0.08432(18) 0.0584(12) Uani 1 1 d . U . . .
H10 H 1.3412 -0.6880 -0.0634 0.070 Uiso 1 1 calc R U . . .
C11 C 1.3871(4) -0.6392(2) -0.13840(19) 0.0581(12) Uani 1 1 d . U . . .
C12 C 1.4074(3) -0.5706(2) -0.16985(17) 0.0550(11) Uani 1 1 d . U . . .
H12 H 1.4345 -0.5685 -0.2069 0.066 Uiso 1 1 calc R U . . .
C13 C 1.2859(3) -0.5800(2) 0.00073(16) 0.0511(11) Uani 1 1 d . U . . .
C14 C 1.3774(4) -0.5531(3) 0.02722(18) 0.0820(15) Uani 1 1 d . U . . .
H14D H 1.4612 -0.5860 0.0213 0.123 Uiso 1 1 calc R U . . .
H14E H 1.3462 -0.5558 0.0652 0.123 Uiso 1 1 calc R U . . .
H14F H 1.3831 -0.5003 0.0120 0.123 Uiso 1 1 calc R U . . .
C15 C 1.1564(4) -0.5273(2) 0.01029(17) 0.0731(14) Uani 1 1 d . U . . .
H15D H 1.1636 -0.4748 -0.0053 0.110 Uiso 1 1 calc R U . . .
H15E H 1.1264 -0.5294 0.0484 0.110 Uiso 1 1 calc R U . . .
H15F H 1.0964 -0.5438 -0.0061 0.110 Uiso 1 1 calc R U . . .
C16 C 1.2727(4) -0.6605(2) 0.02889(18) 0.0824(15) Uani 1 1 d . U . . .
H16D H 1.2131 -0.6791 0.0136 0.124 Uiso 1 1 calc R U . . .
H16E H 1.2413 -0.6589 0.0666 0.124 Uiso 1 1 calc R U . . .
H16F H 1.3553 -0.6951 0.0245 0.124 Uiso 1 1 calc R U . . .
C17 C 1.4099(5) -0.7127(2) -0.1625(2) 0.0745(14) Uani 1 1 d . U . . .
C18 C 1.5140(19) -0.7744(10) -0.1362(9) 0.103(6) Uani 0.51(3) 1 d . U P A 1
H18D H 1.5341 -0.8201 -0.1536 0.154 Uiso 0.51(3) 1 calc R U P A 1
H18E H 1.4821 -0.7881 -0.0986 0.154 Uiso 0.51(3) 1 calc R U P A 1
H18F H 1.5904 -0.7535 -0.1400 0.154 Uiso 0.51(3) 1 calc R U P A 1
C18D C 1.5479(15) -0.7475(12) -0.1699(12) 0.108(7) Uani 0.49(3) 1 d . U P A 2
H18G H 1.5616 -0.7957 -0.1839 0.162 Uiso 0.49(3) 1 calc R U P A 2
H18H H 1.5777 -0.7572 -0.1359 0.162 Uiso 0.49(3) 1 calc R U P A 2
H18I H 1.5947 -0.7123 -0.1949 0.162 Uiso 0.49(3) 1 calc R U P A 2
C19 C 1.293(2) -0.7464(14) -0.1472(10) 0.099(6) Uani 0.51(3) 1 d . U P A 1
H19D H 1.3089 -0.7951 -0.1607 0.148 Uiso 0.51(3) 1 calc R U P A 1
H19E H 1.2233 -0.7111 -0.1624 0.148 Uiso 0.51(3) 1 calc R U P A 1
H19F H 1.2707 -0.7549 -0.1087 0.148 Uiso 0.51(3) 1 calc R U P A 1
C19D C 1.329(3) -0.7717(16) -0.1288(12) 0.142(10) Uani 0.49(3) 1 d . U P A 2
H19G H 1.3284 -0.8109 -0.1500 0.213 Uiso 0.49(3) 1 calc R U P A 2
H19H H 1.2417 -0.7449 -0.1185 0.213 Uiso 0.49(3) 1 calc R U P A 2
H19I H 1.3652 -0.7959 -0.0971 0.213 Uiso 0.49(3) 1 calc R U P A 2
C20 C 1.454(3) -0.7017(9) -0.2206(6) 0.100(6) Uani 0.51(3) 1 d . U P A 1
H20D H 1.5326 -0.6820 -0.2283 0.149 Uiso 0.51(3) 1 calc R U P A 1
H20E H 1.3895 -0.6653 -0.2381 0.149 Uiso 0.51(3) 1 calc R U P A 1
H20F H 1.4697 -0.7508 -0.2337 0.149 Uiso 0.51(3) 1 calc R U P A 1
C20D C 1.366(3) -0.6946(10) -0.2181(7) 0.109(6) Uani 0.49(3) 1 d . U P A 2
H20G H 1.4162 -0.6604 -0.2421 0.164 Uiso 0.49(3) 1 calc R U P A 2
H20H H 1.2764 -0.6698 -0.2142 0.164 Uiso 0.49(3) 1 calc R U P A 2
H20I H 1.3776 -0.7422 -0.2326 0.164 Uiso 0.49(3) 1 calc R U P A 2
C21 C 1.2780(3) -0.22493(19) -0.15376(15) 0.0395(9) Uani 1 1 d . U . . .
C22 C 1.2569(3) -0.15130(19) -0.18058(15) 0.0436(10) Uani 1 1 d . U . . .
H22 H 1.2792 -0.1423 -0.2179 0.052 Uiso 1 1 calc R U . . .
C23 C 1.2025(4) -0.09027(19) -0.15256(16) 0.0473(10) Uani 1 1 d . U . . .
C24 C 1.1723(4) -0.1061(2) -0.09814(16) 0.0527(11) Uani 1 1 d . U . . .
H24 H 1.1348 -0.0643 -0.0794 0.063 Uiso 1 1 calc R U . . .
C25 C 1.1930(4) -0.1791(2) -0.06883(16) 0.0502(10) Uani 1 1 d . U . . .
C26 C 1.2498(3) -0.23677(19) -0.09907(16) 0.0437(10) Uani 1 1 d . U . . .
C27 C 1.1824(4) -0.0087(2) -0.18232(16) 0.0535(11) Uani 1 1 d . U . . .
C28 C 1.0871(4) -0.0003(2) -0.21905(18) 0.0792(14) Uani 1 1 d . U . . .
H28G H 1.1162 -0.0394 -0.2425 0.119 Uiso 1 1 calc R U . . .
H28H H 1.0788 0.0505 -0.2402 0.119 Uiso 1 1 calc R U . . .
H28I H 1.0049 -0.0067 -0.1980 0.119 Uiso 1 1 calc R U . . .
C29 C 1.1337(6) 0.0512(2) -0.14550(19) 0.106(2) Uani 1 1 d . U . . .
H29G H 1.0528 0.0427 -0.1243 0.160 Uiso 1 1 calc R U . . .
H29H H 1.1220 0.1022 -0.1664 0.160 Uiso 1 1 calc R U . . .
H29I H 1.1951 0.0472 -0.1221 0.160 Uiso 1 1 calc R U . . .
C30 C 1.3070(4) 0.0074(2) -0.2148(2) 0.0862(15) Uani 1 1 d . U . . .
H30G H 1.3689 0.0014 -0.1913 0.129 Uiso 1 1 calc R U . . .
H30H H 1.2938 0.0597 -0.2337 0.129 Uiso 1 1 calc R U . . .
H30I H 1.3385 -0.0286 -0.2404 0.129 Uiso 1 1 calc R U . . .
C31 C 1.1604(4) -0.1951(2) -0.00873(17) 0.0623(12) Uani 1 1 d . U . . .
C32 C 1.2835(5) -0.2264(3) 0.01438(17) 0.0836(15) Uani 1 1 d . U . . .
H32D H 1.3237 -0.2760 0.0030 0.125 Uiso 1 1 calc R U . . .
H32E H 1.2641 -0.2326 0.0530 0.125 Uiso 1 1 calc R U . . .
H32F H 1.3411 -0.1905 0.0017 0.125 Uiso 1 1 calc R U . . .
C33 C 1.0915(5) -0.1221(2) 0.01469(17) 0.0975(18) Uani 1 1 d . U . . .
H33D H 1.1466 -0.0846 0.0062 0.146 Uiso 1 1 calc R U . . .
H33E H 1.0700 -0.1345 0.0531 0.146 Uiso 1 1 calc R U . . .
H33F H 1.0140 -0.1007 -0.0004 0.146 Uiso 1 1 calc R U . . .
C34 C 1.0729(4) -0.2528(2) 0.00712(16) 0.0742(13) Uani 1 1 d . U . . .
H34D H 0.9962 -0.2327 -0.0087 0.111 Uiso 1 1 calc R U . . .
H34E H 1.0501 -0.2615 0.0457 0.111 Uiso 1 1 calc R U . . .
H34F H 1.1164 -0.3010 -0.0055 0.111 Uiso 1 1 calc R U . . .
P1A P 1.02168(9) 0.19370(5) 0.28967(4) 0.0416(3) Uani 1 1 d . U . . .
H1A H 0.904(2) 0.1728(14) 0.3042(10) 0.032(8) Uiso 1 1 d . . . . .
O1A O 1.1154(2) 0.10906(12) 0.29434(9) 0.0454(7) Uani 1 1 d . U . . .
O2A O 1.0461(2) 0.19546(12) 0.35023(9) 0.0416(3) Uani 1 1 d . U . . .
N1A N 1.0530(3) 0.19928(15) 0.22194(11) 0.0405(8) Uani 1 1 d . U . . .
N2A N 0.9899(2) 0.29202(14) 0.27939(12) 0.0358(7) Uani 1 1 d . U . . .
C1A C 1.0133(3) 0.27124(18) 0.19386(15) 0.0354(9) Uani 1 1 d . U . . .
C2A C 1.0011(3) 0.2906(2) 0.14111(16) 0.0469(10) Uani 1 1 d . U . . .
H2A H 1.0221 0.2527 0.1185 0.056 Uiso 1 1 calc R U . . .
C3A C 0.9573(3) 0.3672(2) 0.12171(16) 0.0484(10) Uani 1 1 d . U . . .
H3A H 0.9493 0.3816 0.0855 0.058 Uiso 1 1 calc R U . . .
C4A C 0.9258(3) 0.4215(2) 0.15474(17) 0.0496(11) Uani 1 1 d . U . . .
H4A H 0.8966 0.4733 0.1409 0.060 Uiso 1 1 calc R U . . .
C5A C 0.9356(3) 0.40236(19) 0.20793(16) 0.0449(10) Uani 1 1 d . U . . .
H5A H 0.9143 0.4406 0.2304 0.054 Uiso 1 1 calc R U . . .
C6A C 0.9771(3) 0.32630(19) 0.22777(15) 0.0364(9) Uani 1 1 d . U . . .
C7A C 1.1343(3) 0.13488(19) 0.20368(15) 0.0415(10) Uani 1 1 d . U . . .
C8A C 1.1670(3) 0.08250(19) 0.24698(15) 0.0424(10) Uani 1 1 d . U . . .
C9A C 1.2491(3) 0.01272(19) 0.24218(16) 0.0453(10) Uani 1 1 d . U . . .
C10A C 1.2977(4) 0.0006(2) 0.19049(17) 0.0552(11) Uani 1 1 d . U . . .
H10A H 1.3535 -0.0465 0.1851 0.066 Uiso 1 1 calc R U . . .
C11A C 1.2704(4) 0.0527(2) 0.14595(17) 0.0548(11) Uani 1 1 d . U . . .
C12A C 1.1856(3) 0.1214(2) 0.15300(16) 0.0504(11) Uani 1 1 d . U . . .
H12A H 1.1640 0.1579 0.1235 0.061 Uiso 1 1 calc R U . . .
C13A C 1.2789(4) -0.04525(19) 0.29111(16) 0.0508(11) Uani 1 1 d . U . . .
C14A C 1.1570(4) -0.0676(2) 0.32326(18) 0.0744(14) Uani 1 1 d . U . . .
H14A H 1.1005 -0.0224 0.3361 0.112 Uiso 1 1 calc R U . . .
H14B H 1.1772 -0.1064 0.3534 0.112 Uiso 1 1 calc R U . . .
H14C H 1.1152 -0.0881 0.3008 0.112 Uiso 1 1 calc R U . . .
C15A C 1.3443(4) -0.0116(2) 0.32491(17) 0.0681(13) Uani 1 1 d . U . . .
H15A H 1.4224 0.0019 0.3040 0.102 Uiso 1 1 calc R U . . .
H15B H 1.3643 -0.0494 0.3556 0.102 Uiso 1 1 calc R U . . .
H15C H 1.2881 0.0342 0.3369 0.102 Uiso 1 1 calc R U . . .
C16A C 1.3682(4) -0.1187(2) 0.27536(18) 0.0776(15) Uani 1 1 d . U . . .
H16A H 1.3278 -0.1425 0.2543 0.116 Uiso 1 1 calc R U . . .
H16B H 1.3867 -0.1542 0.3073 0.116 Uiso 1 1 calc R U . . .
H16C H 1.4471 -0.1061 0.2544 0.116 Uiso 1 1 calc R U . . .
C17A C 1.3345(5) 0.0379(3) 0.09014(19) 0.0755(14) Uani 1 1 d . U . . .
C18A C 1.3038(14) 0.1015(7) 0.0475(4) 0.123(6) Uani 0.568(12) 1 d . U P B 1
H18A H 1.2129 0.1119 0.0467 0.185 Uiso 0.568(12) 1 calc R U P B 1
H18B H 1.3505 0.0875 0.0135 0.185 Uiso 0.568(12) 1 calc R U P B 1
H18C H 1.3276 0.1473 0.0541 0.185 Uiso 0.568(12) 1 calc R U P B 1
C19A C 1.2954(13) -0.0330(7) 0.0795(5) 0.116(5) Uani 0.568(12) 1 d . U P B 1
H19A H 1.3093 -0.0745 0.1088 0.175 Uiso 0.568(12) 1 calc R U P B 1
H19B H 1.3461 -0.0491 0.0466 0.175 Uiso 0.568(12) 1 calc R U P B 1
H19C H 1.2057 -0.0207 0.0761 0.175 Uiso 0.568(12) 1 calc R U P B 1
C20A C 1.4787(9) 0.0153(8) 0.0887(4) 0.104(5) Uani 0.568(12) 1 d . U P B 1
H20A H 1.5107 0.0592 0.0935 0.156 Uiso 0.568(12) 1 calc R U P B 1
H20B H 1.5193 -0.0008 0.0545 0.156 Uiso 0.568(12) 1 calc R U P B 1
H20C H 1.4976 -0.0270 0.1171 0.156 Uiso 0.568(12) 1 calc R U P B 1
C21A C 0.9671(3) 0.32344(18) 0.32643(14) 0.0359(9) Uani 1 1 d . U . . .
C22A C 0.9219(3) 0.39776(19) 0.33644(15) 0.0425(10) Uani 1 1 d . U . . .
H22A H 0.9025 0.4378 0.3085 0.051 Uiso 1 1 calc R U . . .
C23A C 0.9052(3) 0.4132(2) 0.38777(17) 0.0476(10) Uani 1 1 d . U . . .
C24A C 0.9343(3) 0.3529(2) 0.42802(15) 0.0464(10) Uani 1 1 d . U . . .
H24A H 0.9202 0.3637 0.4632 0.056 Uiso 1 1 calc R U . . .
C25A C 0.9832(3) 0.2772(2) 0.41910(15) 0.0424(9) Uani 1 1 d . U . . .
C26A C 0.9978(3) 0.26607(18) 0.36729(15) 0.0380(9) Uani 1 1 d . U . . .
C27A C 0.8506(4) 0.4940(2) 0.40065(17) 0.0559(11) Uani 1 1 d . U . . .
C28A C 0.8209(18) 0.5516(5) 0.3523(4) 0.102(5) Uani 0.637(18) 1 d . U P C 1
H28A H 0.7657 0.5336 0.3343 0.154 Uiso 0.637(18) 1 calc R U P C 1
H28B H 0.8997 0.5574 0.3281 0.154 Uiso 0.637(18) 1 calc R U P C 1
H28C H 0.7783 0.6011 0.3633 0.154 Uiso 0.637(18) 1 calc R U P C 1
C28D C 0.918(2) 0.5515(8) 0.3546(6) 0.067(5) Uani 0.363(18) 1 d . U P C 2
H28D H 0.8944 0.5495 0.3208 0.101 Uiso 0.363(18) 1 calc R U P C 2
H28E H 1.0101 0.5362 0.3522 0.101 Uiso 0.363(18) 1 calc R U P C 2
H28F H 0.8909 0.6037 0.3630 0.101 Uiso 0.363(18) 1 calc R U P C 2
C29A C 0.9335(14) 0.5142(9) 0.4310(7) 0.112(6) Uani 0.637(18) 1 d . U P C 1
H29A H 0.8980 0.5654 0.4404 0.168 Uiso 0.637(18) 1 calc R U P C 1
H29B H 1.0175 0.5136 0.4096 0.168 Uiso 0.637(18) 1 calc R U P C 1
H29C H 0.9403 0.4772 0.4632 0.168 Uiso 0.637(18) 1 calc R U P C 1
C29D C 0.896(3) 0.5139(14) 0.4500(8) 0.075(6) Uani 0.363(18) 1 d . U P C 2
H29D H 0.8762 0.5693 0.4495 0.112 Uiso 0.363(18) 1 calc R U P C 2
H29E H 0.9871 0.4952 0.4479 0.112 Uiso 0.363(18) 1 calc R U P C 2
H29F H 0.8518 0.4893 0.4828 0.112 Uiso 0.363(18) 1 calc R U P C 2
C30A C 0.7156(8) 0.4933(6) 0.4375(5) 0.057(3) Uani 0.637(18) 1 d . U P C 1
H30A H 0.6774 0.5449 0.4456 0.086 Uiso 0.637(18) 1 calc R U P C 1
H30B H 0.7266 0.4584 0.4705 0.086 Uiso 0.637(18) 1 calc R U P C 1
H30C H 0.6603 0.4760 0.4191 0.086 Uiso 0.637(18) 1 calc R U P C 1
C30D C 0.7194(15) 0.5118(13) 0.4015(14) 0.100(8) Uani 0.363(18) 1 d . U P C 2
H30D H 0.6798 0.4741 0.4272 0.150 Uiso 0.363(18) 1 calc R U P C 2
H30E H 0.7014 0.5109 0.3663 0.150 Uiso 0.363(18) 1 calc R U P C 2
H30F H 0.6854 0.5628 0.4114 0.150 Uiso 0.363(18) 1 calc R U P C 2
C31A C 1.0186(3) 0.2121(2) 0.46325(15) 0.0478(10) Uani 1 1 d . U . . .
C32A C 0.9491(4) 0.1478(2) 0.46495(16) 0.0650(12) Uani 1 1 d . U . . .
H32A H 0.8583 0.1686 0.4673 0.098 Uiso 1 1 calc R U . . .
H32B H 0.9644 0.1093 0.4959 0.098 Uiso 1 1 calc R U . . .
H32C H 0.9800 0.1241 0.4328 0.098 Uiso 1 1 calc R U . . .
C33A C 0.9862(4) 0.2386(2) 0.51755(16) 0.0757(14) Uani 1 1 d . U . . .
H33A H 1.0293 0.2804 0.5170 0.113 Uiso 1 1 calc R U . . .
H33B H 1.0137 0.1959 0.5444 0.113 Uiso 1 1 calc R U . . .
H33C H 0.8946 0.2565 0.5260 0.113 Uiso 1 1 calc R U . . .
C34A C 1.1620(3) 0.1821(2) 0.45189(17) 0.0699(13) Uani 1 1 d . U . . .
H34A H 1.1847 0.1646 0.4173 0.105 Uiso 1 1 calc R U . . .
H34B H 1.1863 0.1395 0.4793 0.105 Uiso 1 1 calc R U . . .
H34C H 1.2063 0.2232 0.4518 0.105 Uiso 1 1 calc R U . . .
C35 C 1.408(2) -0.0420(9) 0.0872(6) 0.132(8) Uani 0.432(12) 1 d . U P B 2
H35A H 1.4751 -0.0529 0.1086 0.198 Uiso 0.432(12) 1 calc R U P B 2
H35B H 1.4451 -0.0472 0.0504 0.198 Uiso 0.432(12) 1 calc R U P B 2
H35C H 1.3511 -0.0782 0.1006 0.198 Uiso 0.432(12) 1 calc R U P B 2
C36 C 1.4214(15) 0.0983(10) 0.0681(6) 0.117(7) Uani 0.432(12) 1 d . U P B 2
H36A H 1.3727 0.1495 0.0730 0.175 Uiso 0.432(12) 1 calc R U P B 2
H36B H 1.4523 0.0966 0.0303 0.175 Uiso 0.432(12) 1 calc R U P B 2
H36C H 1.4933 0.0865 0.0871 0.175 Uiso 0.432(12) 1 calc R U P B 2
C37 C 1.2280(16) 0.0544(10) 0.0549(6) 0.109(6) Uani 0.432(12) 1 d . U P B 2
H37A H 1.1613 0.0263 0.0724 0.164 Uiso 0.432(12) 1 calc R U P B 2
H37B H 1.2641 0.0380 0.0205 0.164 Uiso 0.432(12) 1 calc R U P B 2
H37C H 1.1922 0.1093 0.0499 0.164 Uiso 0.432(12) 1 calc R U P B 2
P1B P 1.69362(9) -0.34977(5) -0.35671(4) 0.0380(3) Uani 1 1 d . U . . .
H1B H 1.815(2) -0.3470(13) -0.3812(10) 0.027(7) Uiso 1 1 d . . . . .
O1B O 1.6219(2) -0.32574(11) -0.40977(9) 0.0415(6) Uani 1 1 d . U . . .
O2B O 1.6844(2) -0.43880(11) -0.35966(9) 0.0402(6) Uani 1 1 d . U . . .
N1B N 1.6257(2) -0.26022(14) -0.33973(12) 0.0372(7) Uani 1 1 d . U . . .
N2B N 1.7179(2) -0.37762(14) -0.29174(11) 0.0362(7) Uani 1 1 d . U . . .
C1B C 1.6314(3) -0.25124(18) -0.28787(15) 0.0355(9) Uani 1 1 d . U . . .
C2B C 1.5925(3) -0.18696(19) -0.26362(16) 0.0432(10) Uani 1 1 d . U . . .
H2B H 1.5579 -0.1396 -0.2828 0.052 Uiso 1 1 calc R U . . .
C3B C 1.6039(3) -0.1914(2) -0.21097(16) 0.0476(10) Uani 1 1 d . U . . .
H3B H 1.5776 -0.1470 -0.1941 0.057 Uiso 1 1 calc R U . . .
C4B C 1.6532(3) -0.2599(2) -0.18338(15) 0.0466(10) Uani 1 1 d . U . . .
H4B H 1.6586 -0.2626 -0.1472 0.056 Uiso 1 1 calc R U . . .
C5B C 1.6951(3) -0.3252(2) -0.20705(15) 0.0433(10) Uani 1 1 d . U . . .
H5B H 1.7306 -0.3721 -0.1878 0.052 Uiso 1 1 calc R U . . .
C6B C 1.6842(3) -0.32034(18) -0.25927(15) 0.0354(9) Uani 1 1 d . U . . .
C7B C 1.5520(3) -0.21300(18) -0.37575(14) 0.0369(9) Uani 1 1 d . U . . .
C8B C 1.5530(3) -0.25200(18) -0.41639(15) 0.0367(9) Uani 1 1 d . U . . .
C9B C 1.4892(3) -0.22117(19) -0.45870(14) 0.0384(9) Uani 1 1 d . U . . .
C10B C 1.4174(3) -0.14696(19) -0.45602(15) 0.0419(10) Uani 1 1 d . U . . .
H10B H 1.3719 -0.1230 -0.4840 0.050 Uiso 1 1 calc R U . . .
C11B C 1.4094(3) -0.10689(18) -0.41463(15) 0.0387(9) Uani 1 1 d . U . . .
C12B C 1.4799(3) -0.14027(18) -0.37412(14) 0.0400(9) Uani 1 1 d . U . . .
H12B H 1.4781 -0.1133 -0.3460 0.048 Uiso 1 1 calc R U . . .
C13B C 1.4985(3) -0.2644(2) -0.50436(15) 0.0446(10) Uani 1 1 d . U . . .
C14B C 1.6370(4) -0.2869(2) -0.52933(15) 0.0592(12) Uani 1 1 d . U . . .
H14G H 1.6737 -0.2411 -0.5407 0.089 Uiso 1 1 calc R U . . .
H14H H 1.6422 -0.3122 -0.5600 0.089 Uiso 1 1 calc R U . . .
H14I H 1.6837 -0.3219 -0.5033 0.089 Uiso 1 1 calc R U . . .
C15B C 1.4413(4) -0.3362(2) -0.48366(16) 0.0629(12) Uani 1 1 d . U . . .
H15G H 1.4875 -0.3687 -0.4565 0.094 Uiso 1 1 calc R U . . .
H15H H 1.4479 -0.3645 -0.5129 0.094 Uiso 1 1 calc R U . . .
H15I H 1.3523 -0.3211 -0.4684 0.094 Uiso 1 1 calc R U . . .
C16B C 1.4266(4) -0.2159(2) -0.54819(15) 0.0597(12) Uani 1 1 d . U . . .
H16G H 1.3365 -0.2026 -0.5338 0.090 Uiso 1 1 calc R U . . .
H16H H 1.4376 -0.2453 -0.5773 0.090 Uiso 1 1 calc R U . . .
H16I H 1.4599 -0.1691 -0.5613 0.090 Uiso 1 1 calc R U . . .
C17B C 1.3246(3) -0.02761(19) -0.41161(15) 0.0464(10) Uani 1 1 d . U . . .
C18B C 1.2241(8) -0.0356(5) -0.3636(3) 0.082(4) Uani 0.734(14) 1 d . U P D 1
H18J H 1.1661 0.0136 -0.3610 0.123 Uiso 0.734(14) 1 calc R U P D 1
H18K H 1.2639 -0.0518 -0.3319 0.123 Uiso 0.734(14) 1 calc R U P D 1
H18L H 1.1772 -0.0739 -0.3668 0.123 Uiso 0.734(14) 1 calc R U P D 1
C18E C 1.301(3) 0.0015(13) -0.3556(8) 0.081(9) Uani 0.266(14) 1 d . U P D 2
H18M H 1.2191 0.0370 -0.3511 0.122 Uiso 0.266(14) 1 calc R U P D 2
H18N H 1.3682 0.0276 -0.3540 0.122 Uiso 0.266(14) 1 calc R U P D 2
H18O H 1.2999 -0.0423 -0.3274 0.122 Uiso 0.266(14) 1 calc R U P D 2
C19B C 1.2533(10) -0.0009(5) -0.4597(4) 0.084(3) Uani 0.734(14) 1 d . U P D 1
H19J H 1.2031 -0.0384 -0.4611 0.126 Uiso 0.734(14) 1 calc R U P D 1
H19K H 1.3147 0.0038 -0.4924 0.126 Uiso 0.734(14) 1 calc R U P D 1
H19L H 1.1973 0.0488 -0.4560 0.126 Uiso 0.734(14) 1 calc R U P D 1
C19E C 1.196(2) -0.0176(11) -0.4253(12) 0.066(7) Uani 0.266(14) 1 d . U P D 2
H19M H 1.1462 0.0325 -0.4181 0.100 Uiso 0.266(14) 1 calc R U P D 2
H19N H 1.1535 -0.0578 -0.4040 0.100 Uiso 0.266(14) 1 calc R U P D 2
H19O H 1.2032 -0.0210 -0.4629 0.100 Uiso 0.266(14) 1 calc R U P D 2
C20B C 1.3996(8) 0.0282(4) -0.4090(5) 0.093(4) Uani 0.734(14) 1 d . U P D 1
H20J H 1.4692 0.0275 -0.4390 0.139 Uiso 0.734(14) 1 calc R U P D 1
H20K H 1.4338 0.0151 -0.3759 0.139 Uiso 0.734(14) 1 calc R U P D 1
H20L H 1.3458 0.0793 -0.4105 0.139 Uiso 0.734(14) 1 calc R U P D 1
C20E C 1.395(2) 0.0335(11) -0.4512(13) 0.096(10) Uani 0.266(14) 1 d . U P D 2
H20M H 1.4101 0.0212 -0.4872 0.144 Uiso 0.266(14) 1 calc R U P D 2
H20N H 1.4766 0.0320 -0.4406 0.144 Uiso 0.266(14) 1 calc R U P D 2
H20O H 1.3430 0.0847 -0.4501 0.144 Uiso 0.266(14) 1 calc R U P D 2
C21B C 1.7463(3) -0.45704(19) -0.27804(15) 0.0393(9) Uani 1 1 d . U . . .
C22B C 1.7895(3) -0.50114(19) -0.23364(15) 0.0499(11) Uani 1 1 d . U . . .
H22B H 1.8049 -0.4776 -0.2066 0.060 Uiso 1 1 calc R U . . .
C23B C 1.8101(4) -0.5801(2) -0.22910(16) 0.0498(11) Uani 1 1 d . U . . .
C24B C 1.7836(3) -0.6124(2) -0.26868(16) 0.0473(10) Uani 1 1 d . U . . .
H24B H 1.7968 -0.6665 -0.2648 0.057 Uiso 1 1 calc R U . . .
C25B C 1.7383(3) -0.56967(19) -0.31437(15) 0.0385(9) Uani 1 1 d . U . . .
C26B C 1.7254(3) -0.49134(19) -0.31762(15) 0.0378(9) Uani 1 1 d . U . . .
C27B C 1.8572(5) -0.6273(2) -0.17913(18) 0.0654(13) Uani 1 1 d . U . . .
C28B C 1.9784(5) -0.6049(3) -0.1731(2) 0.119(2) Uani 1 1 d . U . . .
H28J H 2.0434 -0.6160 -0.2037 0.179 Uiso 1 1 calc R U . . .
H28K H 2.0078 -0.6342 -0.1409 0.179 Uiso 1 1 calc R U . . .
H28L H 1.9619 -0.5502 -0.1709 0.179 Uiso 1 1 calc R U . . .
C29B C 1.7559(5) -0.6103(2) -0.13097(18) 0.0986(18) Uani 1 1 d . U . . .
H29J H 1.7332 -0.5550 -0.1305 0.148 Uiso 1 1 calc R U . . .
H29K H 1.7889 -0.6357 -0.0986 0.148 Uiso 1 1 calc R U . . .
H29L H 1.6808 -0.6293 -0.1330 0.148 Uiso 1 1 calc R U . . .
C30B C 1.8849(5) -0.7132(2) -0.18067(17) 0.0843(16) Uani 1 1 d . U . . .
H30J H 1.8071 -0.7291 -0.1829 0.126 Uiso 1 1 calc R U . . .
H30K H 1.9169 -0.7405 -0.1485 0.126 Uiso 1 1 calc R U . . .
H30L H 1.9485 -0.7250 -0.2116 0.126 Uiso 1 1 calc R U . . .
C31B C 1.7050(3) -0.60655(18) -0.35662(15) 0.0426(9) Uani 1 1 d . U . . .
C32B C 1.7844(4) -0.5866(2) -0.41071(16) 0.0648(12) Uani 1 1 d . U . . .
H32G H 1.7700 -0.5310 -0.4207 0.097 Uiso 1 1 calc R U . . .
H32H H 1.7598 -0.6096 -0.4372 0.097 Uiso 1 1 calc R U . . .
H32I H 1.8741 -0.6064 -0.4088 0.097 Uiso 1 1 calc R U . . .
C33B C 1.7280(4) -0.69395(19) -0.34363(16) 0.0632(12) Uani 1 1 d . U . . .
H33G H 1.8174 -0.7140 -0.3412 0.095 Uiso 1 1 calc R U . . .
H33H H 1.7053 -0.7150 -0.3716 0.095 Uiso 1 1 calc R U . . .
H33I H 1.6760 -0.7087 -0.3098 0.095 Uiso 1 1 calc R U . . .
C34B C 1.5648(3) -0.5779(2) -0.36091(16) 0.0616(12) Uani 1 1 d . U . . .
H34G H 1.5130 -0.5935 -0.3272 0.092 Uiso 1 1 calc R U . . .
H34H H 1.5445 -0.5999 -0.3890 0.092 Uiso 1 1 calc R U . . .
H34I H 1.5473 -0.5221 -0.3693 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0439(6) 0.0394(6) 0.0421(7) -0.0005(5) -0.0072(5) -0.0106(5)
O1 0.0547(16) 0.0360(14) 0.0440(17) 0.0037(12) -0.0068(13) -0.0096(12)
O2 0.0683(17) 0.0341(14) 0.0371(17) -0.0036(12) -0.0075(13) -0.0098(12)
N1 0.0479(18) 0.0325(17) 0.041(2) -0.0025(15) -0.0005(16) -0.0060(14)
N2 0.0429(17) 0.0348(16) 0.0328(19) -0.0021(14) -0.0061(15) -0.0082(13)
C1 0.035(2) 0.038(2) 0.042(3) -0.0046(19) -0.0006(18) -0.0077(16)
C2 0.047(2) 0.044(2) 0.052(3) -0.014(2) 0.004(2) -0.0062(18)
C3 0.049(2) 0.053(2) 0.045(3) -0.013(2) -0.005(2) -0.0113(19)
C4 0.042(2) 0.052(2) 0.041(3) -0.005(2) -0.0048(19) -0.0069(18)
C5 0.040(2) 0.038(2) 0.041(3) -0.0030(19) -0.0041(19) -0.0083(17)
C6 0.033(2) 0.038(2) 0.034(2) -0.0049(18) -0.0036(17) -0.0099(16)
C7 0.042(2) 0.038(2) 0.045(3) -0.0023(19) 0.002(2) -0.0057(17)
C8 0.039(2) 0.033(2) 0.057(3) 0.000(2) -0.005(2) -0.0018(17)
C9 0.035(2) 0.037(2) 0.057(3) 0.0060(19) -0.0011(19) -0.0015(17)
C10 0.052(3) 0.033(2) 0.078(3) 0.002(2) 0.004(2) -0.0035(19)
C11 0.059(3) 0.038(2) 0.070(3) -0.010(2) 0.004(2) -0.0028(19)
C12 0.060(3) 0.039(2) 0.056(3) -0.007(2) 0.003(2) -0.001(2)
C13 0.042(2) 0.050(2) 0.054(3) 0.008(2) -0.003(2) -0.0099(18)
C14 0.078(3) 0.097(4) 0.070(4) 0.011(3) -0.020(3) -0.026(3)
C15 0.057(3) 0.074(3) 0.068(3) 0.003(2) 0.006(2) 0.003(2)
C16 0.094(4) 0.058(3) 0.076(4) 0.020(2) 0.007(3) -0.018(2)
C17 0.091(3) 0.041(2) 0.084(4) -0.016(2) 0.002(3) -0.008(2)
C18 0.112(10) 0.058(8) 0.110(13) -0.015(8) -0.004(9) 0.031(7)
C18D 0.109(8) 0.072(11) 0.132(19) -0.050(11) -0.002(9) 0.019(7)
C19 0.121(9) 0.067(14) 0.117(15) -0.041(10) 0.000(8) -0.031(8)
C19D 0.19(2) 0.065(15) 0.170(17) -0.025(10) 0.029(16) -0.066(15)
C20 0.148(15) 0.052(7) 0.082(6) -0.024(5) 0.006(9) 0.005(10)
C20D 0.161(17) 0.067(9) 0.114(9) -0.043(7) -0.028(11) -0.021(11)
C21 0.045(2) 0.035(2) 0.038(3) -0.0031(18) -0.0019(19) -0.0116(17)
C22 0.057(2) 0.041(2) 0.031(2) -0.0004(18) -0.0006(19) -0.0167(18)
C23 0.063(3) 0.033(2) 0.046(3) -0.0077(19) -0.006(2) -0.0123(18)
C24 0.074(3) 0.037(2) 0.047(3) -0.0148(19) -0.003(2) -0.012(2)
C25 0.071(3) 0.044(2) 0.039(3) -0.0090(19) -0.007(2) -0.017(2)
C26 0.060(3) 0.034(2) 0.041(3) -0.0029(19) -0.012(2) -0.0171(18)
C27 0.073(3) 0.037(2) 0.048(3) -0.0022(19) -0.008(2) -0.012(2)
C28 0.095(3) 0.052(3) 0.089(4) 0.006(3) -0.028(3) -0.015(2)
C29 0.191(6) 0.036(3) 0.079(4) -0.009(2) -0.009(4) -0.008(3)
C30 0.096(4) 0.055(3) 0.106(4) 0.011(3) -0.007(3) -0.038(3)
C31 0.097(3) 0.050(3) 0.040(3) -0.010(2) -0.007(2) -0.017(2)
C32 0.123(4) 0.087(3) 0.053(3) -0.003(3) -0.030(3) -0.040(3)
C33 0.174(5) 0.072(3) 0.040(3) -0.027(3) 0.002(3) -0.012(3)
C34 0.099(4) 0.079(3) 0.042(3) -0.006(2) 0.006(3) -0.028(3)
P1A 0.0437(5) 0.0347(5) 0.0421(6) -0.0067(5) -0.0026(5) -0.0022(4)
O1A 0.0516(15) 0.0336(13) 0.0427(17) -0.0083(12) 0.0006(13) 0.0034(11)
O2A 0.0437(5) 0.0347(5) 0.0421(6) -0.0067(5) -0.0026(5) -0.0022(4)
N1A 0.0478(18) 0.0336(16) 0.0348(19) -0.0081(14) 0.0013(15) -0.0015(14)
N2A 0.0429(17) 0.0316(16) 0.0297(19) -0.0066(14) -0.0028(14) -0.0019(13)
C1A 0.034(2) 0.034(2) 0.036(2) -0.0036(18) -0.0033(17) -0.0074(16)
C2A 0.048(2) 0.050(2) 0.042(3) -0.007(2) -0.004(2) -0.0120(19)
C3A 0.043(2) 0.058(3) 0.041(3) 0.007(2) -0.008(2) -0.0151(19)
C4A 0.047(2) 0.042(2) 0.052(3) 0.005(2) -0.006(2) -0.0056(18)
C5A 0.047(2) 0.037(2) 0.047(3) -0.0024(19) -0.005(2) -0.0064(17)
C6A 0.0308(19) 0.038(2) 0.040(2) -0.0026(18) -0.0046(18) -0.0082(16)
C7A 0.044(2) 0.039(2) 0.042(3) -0.0115(19) -0.0035(19) -0.0077(17)
C8A 0.043(2) 0.037(2) 0.046(3) -0.0126(19) -0.0010(19) -0.0063(17)
C9A 0.045(2) 0.033(2) 0.057(3) -0.0100(19) 0.000(2) -0.0096(17)
C10A 0.057(3) 0.041(2) 0.063(3) -0.020(2) 0.004(2) -0.0013(19)
C11A 0.064(3) 0.049(2) 0.051(3) -0.020(2) 0.002(2) -0.009(2)
C12A 0.058(3) 0.047(2) 0.047(3) -0.016(2) -0.001(2) -0.0109(19)
C13A 0.057(3) 0.029(2) 0.063(3) -0.008(2) -0.003(2) -0.0055(18)
C14A 0.070(3) 0.053(3) 0.090(4) 0.006(2) 0.000(3) -0.017(2)
C15A 0.083(3) 0.045(2) 0.076(4) -0.002(2) -0.027(3) -0.007(2)
C16A 0.088(3) 0.036(2) 0.094(4) -0.012(2) -0.003(3) 0.010(2)
C17A 0.092(3) 0.071(3) 0.057(3) -0.032(3) 0.005(3) -0.001(3)
C18A 0.167(15) 0.131(9) 0.037(6) -0.023(6) 0.011(8) 0.026(9)
C19A 0.139(10) 0.134(9) 0.096(9) -0.080(7) -0.008(9) -0.026(8)
C20A 0.083(6) 0.156(13) 0.063(7) -0.043(7) 0.022(5) -0.010(6)
C21A 0.0322(19) 0.033(2) 0.039(2) -0.0027(18) -0.0025(17) -0.0043(16)
C22A 0.041(2) 0.035(2) 0.047(3) -0.0052(19) -0.0047(19) -0.0018(17)
C23A 0.046(2) 0.045(2) 0.053(3) -0.018(2) -0.003(2) -0.0065(18)
C24A 0.045(2) 0.051(2) 0.042(3) -0.015(2) 0.0002(19) -0.0064(18)
C25A 0.039(2) 0.048(2) 0.039(2) -0.0090(19) -0.0018(18) -0.0080(17)
C26A 0.036(2) 0.033(2) 0.043(2) -0.0121(18) -0.0022(18) -0.0009(16)
C27A 0.063(3) 0.041(2) 0.063(3) -0.020(2) -0.003(2) -0.004(2)
C28A 0.149(13) 0.037(4) 0.091(6) -0.015(4) 0.029(6) 0.006(6)
C28D 0.093(12) 0.039(6) 0.067(8) -0.017(6) -0.004(8) -0.005(8)
C29A 0.075(7) 0.099(8) 0.192(16) -0.110(10) -0.010(8) -0.016(6)
C29D 0.114(17) 0.052(9) 0.047(9) -0.024(8) -0.005(10) 0.015(9)
C30A 0.049(4) 0.049(5) 0.071(7) -0.025(5) 0.001(4) 0.002(3)
C30D 0.057(7) 0.066(13) 0.18(2) -0.074(17) 0.003(11) 0.001(6)
C31A 0.048(2) 0.052(2) 0.040(3) -0.004(2) -0.005(2) -0.0075(19)
C32A 0.070(3) 0.058(3) 0.060(3) -0.002(2) 0.005(2) -0.019(2)
C33A 0.105(4) 0.074(3) 0.045(3) -0.008(2) -0.014(3) -0.011(3)
C34A 0.055(3) 0.074(3) 0.070(3) 0.015(2) -0.016(2) -0.004(2)
C35 0.19(2) 0.103(8) 0.078(11) -0.058(9) 0.005(13) 0.034(11)
C36 0.123(13) 0.144(13) 0.077(11) -0.044(10) 0.052(9) -0.050(11)
C37 0.137(12) 0.134(15) 0.064(9) -0.056(10) -0.012(8) -0.014(8)
P1B 0.0429(6) 0.0312(5) 0.0398(7) -0.0050(5) -0.0083(5) -0.0061(4)
O1B 0.0541(15) 0.0308(13) 0.0391(16) -0.0045(11) -0.0157(12) -0.0010(11)
O2B 0.0530(15) 0.0278(13) 0.0385(16) -0.0017(11) -0.0122(12) -0.0040(11)
N1B 0.0435(17) 0.0299(16) 0.038(2) -0.0063(14) -0.0107(15) -0.0026(13)
N2B 0.0483(18) 0.0280(16) 0.0339(19) -0.0003(14) -0.0147(15) -0.0071(13)
C1B 0.040(2) 0.031(2) 0.038(2) -0.0058(18) -0.0056(18) -0.0126(16)
C2B 0.054(2) 0.030(2) 0.047(3) -0.0059(19) -0.014(2) -0.0075(17)
C3B 0.060(3) 0.040(2) 0.047(3) -0.015(2) -0.013(2) -0.0080(19)
C4B 0.057(2) 0.047(2) 0.041(3) -0.010(2) -0.011(2) -0.0139(19)
C5B 0.048(2) 0.041(2) 0.043(3) -0.0046(19) -0.012(2) -0.0084(17)
C6B 0.039(2) 0.0296(19) 0.041(2) -0.0070(18) -0.0078(18) -0.0102(16)
C7B 0.041(2) 0.033(2) 0.035(2) -0.0012(18) -0.0053(18) -0.0075(16)
C8B 0.042(2) 0.0257(19) 0.040(3) -0.0007(17) -0.0053(18) -0.0060(16)
C9B 0.044(2) 0.038(2) 0.034(2) 0.0005(18) -0.0076(18) -0.0137(17)
C10B 0.044(2) 0.039(2) 0.039(3) 0.0051(18) -0.0103(19) -0.0078(17)
C11B 0.041(2) 0.0332(19) 0.041(3) 0.0019(18) -0.0068(18) -0.0109(16)
C12B 0.048(2) 0.033(2) 0.040(3) -0.0059(18) -0.0074(19) -0.0105(17)
C13B 0.053(2) 0.044(2) 0.039(3) -0.0067(19) -0.0124(19) -0.0092(18)
C14B 0.069(3) 0.059(3) 0.049(3) -0.016(2) -0.011(2) -0.002(2)
C15B 0.086(3) 0.056(3) 0.057(3) -0.006(2) -0.018(2) -0.030(2)
C16B 0.072(3) 0.066(3) 0.046(3) -0.006(2) -0.024(2) -0.013(2)
C17B 0.048(2) 0.036(2) 0.049(3) 0.0002(19) -0.009(2) -0.0013(17)
C18B 0.068(5) 0.069(5) 0.081(6) -0.002(4) 0.012(4) 0.015(4)
C18E 0.104(18) 0.061(13) 0.075(10) -0.030(9) -0.036(10) 0.028(12)
C19B 0.116(7) 0.044(5) 0.082(6) -0.003(4) -0.040(5) 0.018(5)
C19E 0.068(10) 0.041(11) 0.09(2) -0.005(12) -0.041(11) 0.003(7)
C20B 0.082(5) 0.035(4) 0.163(11) -0.025(6) -0.020(7) -0.006(3)
C20E 0.074(12) 0.029(8) 0.141(19) 0.013(13) 0.040(16) 0.008(8)
C21B 0.046(2) 0.031(2) 0.041(3) -0.0027(18) -0.0136(19) -0.0044(16)
C22B 0.069(3) 0.038(2) 0.045(3) -0.0020(19) -0.023(2) -0.0075(19)
C23B 0.069(3) 0.034(2) 0.045(3) 0.0019(19) -0.020(2) -0.0043(19)
C24B 0.057(2) 0.030(2) 0.054(3) -0.0029(19) -0.013(2) -0.0044(18)
C25B 0.040(2) 0.033(2) 0.043(3) -0.0052(18) -0.0070(18) -0.0075(16)
C26B 0.042(2) 0.0305(19) 0.038(3) 0.0000(18) -0.0095(18) -0.0022(16)
C27B 0.106(4) 0.035(2) 0.058(3) 0.005(2) -0.038(3) -0.005(2)
C28B 0.141(5) 0.087(4) 0.148(6) 0.036(4) -0.109(4) -0.030(3)
C29B 0.171(5) 0.063(3) 0.053(3) -0.002(3) -0.031(3) -0.001(3)
C30B 0.132(4) 0.043(2) 0.072(4) 0.009(2) -0.044(3) 0.003(3)
C31B 0.047(2) 0.031(2) 0.049(3) -0.0071(18) -0.0064(19) -0.0067(17)
C32B 0.079(3) 0.064(3) 0.055(3) -0.022(2) 0.003(2) -0.023(2)
C33B 0.088(3) 0.037(2) 0.072(3) -0.015(2) -0.028(3) -0.007(2)
C34B 0.055(3) 0.062(3) 0.071(3) -0.020(2) -0.014(2) -0.006(2)
_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
P1 O1 1.657(2) . ?
P1 O2 1.669(2) . ?
P1 N2 1.721(3) . ?
P1 N1 1.728(3) . ?
P1 H1 1.38(3) . ?
O1 C8 1.391(4) . ?
O2 C26 1.392(4) . ?
N1 C1 1.402(4) . ?
N1 C7 1.406(4) . ?
N2 C6 1.397(4) . ?
N2 C21 1.399(4) . ?
C1 C2 1.378(5) . ?
C1 C6 1.403(4) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.380(5) . ?
C7 C12 1.384(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.393(5) . ?
C9 C13 1.521(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 C17 1.529(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.531(5) . ?
C13 C16 1.536(5) . ?
C13 C14 1.537(5) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 C20 1.489(14) . ?
C17 C18D 1.497(14) . ?
C17 C19 1.50(2) . ?
C17 C20D 1.575(17) . ?
C17 C18 1.578(13) . ?
C17 C19D 1.58(2) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18D H18G 0.9800 . ?
C18D H18H 0.9800 . ?
C18D H18I 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19D H19G 0.9800 . ?
C19D H19H 0.9800 . ?
C19D H19I 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20D H20G 0.9800 . ?
C20D H20H 0.9800 . ?
C20D H20I 0.9800 . ?
C21 C22 1.383(4) . ?
C21 C26 1.386(5) . ?
C22 C23 1.396(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 C27 1.531(5) . ?
C24 C25 1.398(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 C31 1.527(5) . ?
C27 C29 1.521(5) . ?
C27 C30 1.522(5) . ?
C27 C28 1.523(5) . ?
C28 H28G 0.9800 . ?
C28 H28H 0.9800 . ?
C28 H28I 0.9800 . ?
C29 H29G 0.9800 . ?
C29 H29H 0.9800 . ?
C29 H29I 0.9800 . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9800 . ?
C31 C34 1.529(6) . ?
C31 C33 1.539(5) . ?
C31 C32 1.542(6) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
P1A O1A 1.645(2) . ?
P1A O2A 1.663(2) . ?
P1A N2A 1.722(3) . ?
P1A N1A 1.722(3) . ?
P1A H1A 1.39(3) . ?
O1A C8A 1.379(4) . ?
O2A C26A 1.391(4) . ?
N1A C1A 1.397(4) . ?
N1A C7A 1.400(4) . ?
N2A C6A 1.396(4) . ?
N2A C21A 1.404(4) . ?
C1A C2A 1.383(5) . ?
C1A C6A 1.397(5) . ?
C2A C3A 1.398(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(4) . ?
C5A H5A 0.9500 . ?
C7A C12A 1.375(5) . ?
C7A C8A 1.386(5) . ?
C8A C9A 1.391(4) . ?
C9A C10A 1.388(5) . ?
C9A C13A 1.537(5) . ?
C10A C11A 1.393(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.398(4) . ?
C11A C17A 1.531(5) . ?
C12A H12A 0.9500 . ?
C13A C15A 1.524(5) . ?
C13A C14A 1.532(5) . ?
C13A C16A 1.538(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.478(11) . ?
C17A C35 1.501(13) . ?
C17A C19A 1.536(11) . ?
C17A C20A 1.542(10) . ?
C17A C36 1.573(14) . ?
C17A C37 1.575(15) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C26A 1.382(4) . ?
C21A C22A 1.384(4) . ?
C22A C23A 1.389(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(5) . ?
C23A C27A 1.526(5) . ?
C24A C25A 1.403(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.377(5) . ?
C25A C31A 1.531(5) . ?
C27A C30D 1.405(17) . ?
C27A C29A 1.464(15) . ?
C27A C28A 1.523(10) . ?
C27A C29D 1.60(2) . ?
C27A C30A 1.605(10) . ?
C27A C28D 1.620(16) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28D H28D 0.9800 . ?
C28D H28E 0.9800 . ?
C28D H28F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29D H29D 0.9800 . ?
C29D H29E 0.9800 . ?
C29D H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30D H30D 0.9800 . ?
C30D H30E 0.9800 . ?
C30D H30F 0.9800 . ?
C31A C32A 1.526(5) . ?
C31A C33A 1.531(5) . ?
C31A C34A 1.536(5) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
P1B O2B 1.661(2) . ?
P1B O1B 1.670(2) . ?
P1B N1B 1.729(3) . ?
P1B N2B 1.734(3) . ?
P1B H1B 1.37(3) . ?
O1B C8B 1.381(3) . ?
O2B C26B 1.391(4) . ?
N1B C7B 1.402(4) . ?
N1B C1B 1.409(4) . ?
N2B C21B 1.399(4) . ?
N2B C6B 1.402(4) . ?
C1B C2B 1.374(4) . ?
C1B C6B 1.402(4) . ?
C2B C3B 1.391(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.371(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.378(5) . ?
C5B H5B 0.9500 . ?
C7B C8B 1.378(5) . ?
C7B C12B 1.383(4) . ?
C8B C9B 1.389(5) . ?
C9B C10B 1.407(4) . ?
C9B C13B 1.520(5) . ?
C10B C11B 1.390(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.402(4) . ?
C11B C17B 1.535(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.530(5) . ?
C13B C15B 1.539(5) . ?
C13B C16B 1.543(5) . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C16B H16G 0.9800 . ?
C16B H16H 0.9800 . ?
C16B H16I 0.9800 . ?
C17B C20B 1.463(8) . ?
C17B C19E 1.495(18) . ?
C17B C18B 1.507(7) . ?
C17B C19B 1.557(8) . ?
C17B C18E 1.599(19) . ?
C17B C20E 1.60(2) . ?
C18B H18J 0.9800 . ?
C18B H18K 0.9800 . ?
C18B H18L 0.9800 . ?
C18E H18M 0.9800 . ?
C18E H18N 0.9800 . ?
C18E H18O 0.9800 . ?
C19B H19J 0.9800 . ?
C19B H19K 0.9800 . ?
C19B H19L 0.9800 . ?
C19E H19M 0.9800 . ?
C19E H19N 0.9800 . ?
C19E H19O 0.9800 . ?
C20B H20J 0.9800 . ?
C20B H20K 0.9800 . ?
C20B H20L 0.9800 . ?
C20E H20M 0.9800 . ?
C20E H20N 0.9800 . ?
C20E H20O 0.9800 . ?
C21B C26B 1.382(5) . ?
C21B C22B 1.383(5) . ?
C22B C23B 1.387(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.385(5) . ?
C23B C27B 1.537(5) . ?
C24B C25B 1.412(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.387(4) . ?
C25B C31B 1.532(5) . ?
C27B C28B 1.525(6) . ?
C27B C30B 1.528(5) . ?
C27B C29B 1.534(6) . ?
C28B H28J 0.9800 . ?
C28B H28K 0.9800 . ?
C28B H28L 0.9800 . ?
C29B H29J 0.9800 . ?
C29B H29K 0.9800 . ?
C29B H29L 0.9800 . ?
C30B H30J 0.9800 . ?
C30B H30K 0.9800 . ?
C30B H30L 0.9800 . ?
C31B C34B 1.533(5) . ?
C31B C33B 1.534(4) . ?
C31B C32B 1.535(5) . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C33B H33G 0.9800 . ?
C33B H33H 0.9800 . ?
C33B H33I 0.9800 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 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
O1 P1 O2 84.84(12) . . ?
O1 P1 N2 154.56(14) . . ?
O2 P1 N2 89.18(13) . . ?
O1 P1 N1 89.22(14) . . ?
O2 P1 N1 158.06(14) . . ?
N2 P1 N1 87.17(14) . . ?
O1 P1 H1 99.1(11) . . ?
O2 P1 H1 97.1(11) . . ?
N2 P1 H1 106.2(11) . . ?
N1 P1 H1 104.7(11) . . ?
C8 O1 P1 115.1(2) . . ?
C26 O2 P1 113.7(2) . . ?
C1 N1 C7 127.4(3) . . ?
C1 N1 P1 115.9(2) . . ?
C7 N1 P1 113.6(3) . . ?
C6 N2 C21 129.4(3) . . ?
C6 N2 P1 116.1(2) . . ?
C21 N2 P1 113.8(2) . . ?
C2 C1 N1 129.6(3) . . ?
C2 C1 C6 120.1(3) . . ?
N1 C1 C6 110.2(3) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 N2 129.1(3) . . ?
C5 C6 C1 120.3(3) . . ?
N2 C6 C1 110.5(3) . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 N1 109.6(3) . . ?
C12 C7 N1 130.9(4) . . ?
C7 C8 O1 112.2(3) . . ?
C7 C8 C9 124.5(4) . . ?
O1 C8 C9 123.2(4) . . ?
C8 C9 C10 113.6(4) . . ?
C8 C9 C13 123.3(4) . . ?
C10 C9 C13 123.1(3) . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 C17 120.2(4) . . ?
C12 C11 C17 120.9(4) . . ?
C7 C12 C11 118.9(4) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C9 C13 C15 109.1(3) . . ?
C9 C13 C16 112.9(3) . . ?
C15 C13 C16 107.9(3) . . ?
C9 C13 C14 111.4(3) . . ?
C15 C13 C14 108.2(3) . . ?
C16 C13 C14 107.2(3) . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C13 C16 H16D 109.5 . . ?
C13 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C13 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C20 C17 C19 112.8(12) . . ?
C20 C17 C11 113.1(7) . . ?
C18D C17 C11 109.8(7) . . ?
C19 C17 C11 109.1(10) . . ?
C18D C17 C20D 108.4(8) . . ?
C11 C17 C20D 110.1(7) . . ?
C20 C17 C18 107.8(7) . . ?
C19 C17 C18 104.4(9) . . ?
C11 C17 C18 109.2(7) . . ?
C18D C17 C19D 111.3(10) . . ?
C11 C17 C19D 112.6(12) . . ?
C20D C17 C19D 104.6(13) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C18D H18G 109.5 . . ?
C17 C18D H18H 109.5 . . ?
H18G C18D H18H 109.5 . . ?
C17 C18D H18I 109.5 . . ?
H18G C18D H18I 109.5 . . ?
H18H C18D H18I 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17 C19D H19G 109.5 . . ?
C17 C19D H19H 109.5 . . ?
H19G C19D H19H 109.5 . . ?
C17 C19D H19I 109.5 . . ?
H19G C19D H19I 109.5 . . ?
H19H C19D H19I 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C17 C20D H20G 109.5 . . ?
C17 C20D H20H 109.5 . . ?
H20G C20D H20H 109.5 . . ?
C17 C20D H20I 109.5 . . ?
H20G C20D H20I 109.5 . . ?
H20H C20D H20I 109.5 . . ?
C22 C21 C26 119.4(3) . . ?
C22 C21 N2 131.6(3) . . ?
C26 C21 N2 108.9(3) . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C27 122.4(3) . . ?
C22 C23 C27 119.5(4) . . ?
C23 C24 C25 124.7(3) . . ?
C23 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C24 114.1(4) . . ?
C26 C25 C31 122.1(3) . . ?
C24 C25 C31 123.8(3) . . ?
C21 C26 C25 123.9(3) . . ?
C21 C26 O2 112.8(3) . . ?
C25 C26 O2 123.3(4) . . ?
C29 C27 C30 107.5(4) . . ?
C29 C27 C28 108.5(4) . . ?
C30 C27 C28 109.3(4) . . ?
C29 C27 C23 112.7(3) . . ?
C30 C27 C23 109.7(3) . . ?
C28 C27 C23 109.1(3) . . ?
C27 C28 H28G 109.5 . . ?
C27 C28 H28H 109.5 . . ?
H28G C28 H28H 109.5 . . ?
C27 C28 H28I 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
C27 C29 H29G 109.5 . . ?
C27 C29 H29H 109.5 . . ?
H29G C29 H29H 109.5 . . ?
C27 C29 H29I 109.5 . . ?
H29G C29 H29I 109.5 . . ?
H29H C29 H29I 109.5 . . ?
C27 C30 H30G 109.5 . . ?
C27 C30 H30H 109.5 . . ?
H30G C30 H30H 109.5 . . ?
C27 C30 H30I 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C25 C31 C34 109.8(4) . . ?
C25 C31 C33 111.5(3) . . ?
C34 C31 C33 107.6(4) . . ?
C25 C31 C32 108.9(4) . . ?
C34 C31 C32 110.5(4) . . ?
C33 C31 C32 108.5(4) . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31 C33 H33D 109.5 . . ?
C31 C33 H33E 109.5 . . ?
H33D C33 H33E 109.5 . . ?
C31 C33 H33F 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C31 C34 H34D 109.5 . . ?
C31 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C31 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
O1A P1A O2A 85.49(11) . . ?
O1A P1A N2A 154.17(14) . . ?
O2A P1A N2A 89.14(13) . . ?
O1A P1A N1A 89.19(12) . . ?
O2A P1A N1A 158.23(14) . . ?
N2A P1A N1A 86.50(13) . . ?
O1A P1A H1A 100.4(10) . . ?
O2A P1A H1A 97.2(11) . . ?
N2A P1A H1A 105.4(10) . . ?
N1A P1A H1A 104.6(11) . . ?
C8A O1A P1A 115.3(2) . . ?
C26A O2A P1A 113.2(2) . . ?
C1A N1A C7A 129.2(3) . . ?
C1A N1A P1A 115.4(2) . . ?
C7A N1A P1A 114.2(2) . . ?
C6A N2A C21A 131.0(3) . . ?
C6A N2A P1A 115.7(2) . . ?
C21A N2A P1A 112.8(2) . . ?
C2A C1A C6A 120.8(3) . . ?
C2A C1A N1A 128.9(3) . . ?
C6A C1A N1A 110.3(3) . . ?
C1A C2A C3A 118.7(4) . . ?
C1A C2A H2A 120.6 . . ?
C3A C2A H2A 120.6 . . ?
C4A C3A C2A 120.3(4) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 121.3(3) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A C6A 118.8(3) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C5A C6A N2A 130.0(3) . . ?
C5A C6A C1A 120.0(3) . . ?
N2A C6A C1A 110.0(3) . . ?
C12A C7A C8A 121.2(3) . . ?
C12A C7A N1A 130.2(3) . . ?
C8A C7A N1A 108.5(3) . . ?
O1A C8A C7A 112.7(3) . . ?
O1A C8A C9A 124.4(3) . . ?
C7A C8A C9A 122.7(4) . . ?
C10A C9A C8A 114.5(3) . . ?
C10A C9A C13A 124.3(3) . . ?
C8A C9A C13A 121.2(3) . . ?
C9A C10A C11A 124.6(3) . . ?
C9A C10A H10A 117.7 . . ?
C11A C10A H10A 117.7 . . ?
C10A C11A C12A 118.6(4) . . ?
C10A C11A C17A 121.8(3) . . ?
C12A C11A C17A 119.6(4) . . ?
C7A C12A C11A 118.4(4) . . ?
C7A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
C15A C13A C14A 110.4(4) . . ?
C15A C13A C9A 110.1(3) . . ?
C14A C13A C9A 110.0(3) . . ?
C15A C13A C16A 107.5(3) . . ?
C14A C13A C16A 107.6(3) . . ?
C9A C13A C16A 111.2(3) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C11A 115.2(5) . . ?
C35 C17A C11A 114.2(7) . . ?
C18A C17A C19A 108.7(8) . . ?
C11A C17A C19A 107.7(6) . . ?
C18A C17A C20A 110.4(8) . . ?
C11A C17A C20A 109.1(5) . . ?
C19A C17A C20A 105.3(7) . . ?
C35 C17A C36 111.4(10) . . ?
C11A C17A C36 107.3(6) . . ?
C35 C17A C37 108.7(10) . . ?
C11A C17A C37 107.5(6) . . ?
C36 C17A C37 107.6(10) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C26A C21A C22A 119.7(3) . . ?
C26A C21A N2A 109.2(3) . . ?
C22A C21A N2A 131.1(3) . . ?
C21A C22A C23A 119.3(3) . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A H22A 120.3 . . ?
C22A C23A C24A 118.8(3) . . ?
C22A C23A C27A 120.8(3) . . ?
C24A C23A C27A 120.3(4) . . ?
C23A C24A C25A 123.4(4) . . ?
C23A C24A H24A 118.3 . . ?
C25A C24A H24A 118.3 . . ?
C26A C25A C24A 114.7(3) . . ?
C26A C25A C31A 122.5(3) . . ?
C24A C25A C31A 122.9(4) . . ?
C25A C26A C21A 124.1(3) . . ?
C25A C26A O2A 123.5(3) . . ?
C21A C26A O2A 112.4(3) . . ?
C29A C27A C28A 114.8(8) . . ?
C30D C27A C23A 110.6(8) . . ?
C29A C27A C23A 108.7(7) . . ?
C28A C27A C23A 113.0(5) . . ?
C30D C27A C29D 114.9(13) . . ?
C23A C27A C29D 115.1(9) . . ?
C29A C27A C30A 107.9(7) . . ?
C28A C27A C30A 104.1(6) . . ?
C23A C27A C30A 107.9(5) . . ?
C30D C27A C28D 109.8(11) . . ?
C23A C27A C28D 106.9(6) . . ?
C29D C27A C28D 98.5(11) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C28D H28D 109.5 . . ?
C27A C28D H28E 109.5 . . ?
H28D C28D H28E 109.5 . . ?
C27A C28D H28F 109.5 . . ?
H28D C28D H28F 109.5 . . ?
H28E C28D H28F 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C29D H29D 109.5 . . ?
C27A C29D H29E 109.5 . . ?
H29D C29D H29E 109.5 . . ?
C27A C29D H29F 109.5 . . ?
H29D C29D H29F 109.5 . . ?
H29E C29D H29F 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27A C30D H30D 109.5 . . ?
C27A C30D H30E 109.5 . . ?
H30D C30D H30E 109.5 . . ?
C27A C30D H30F 109.5 . . ?
H30D C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
C32A C31A C33A 108.4(3) . . ?
C32A C31A C25A 110.2(3) . . ?
C33A C31A C25A 112.1(3) . . ?
C32A C31A C34A 109.7(3) . . ?
C33A C31A C34A 108.2(3) . . ?
C25A C31A C34A 108.2(3) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C17A C35 H35A 109.5 . . ?
C17A C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C17A C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17A C36 H36A 109.5 . . ?
C17A C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17A C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17A C37 H37A 109.5 . . ?
C17A C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C17A C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2B P1B O1B 85.66(12) . . ?
O2B P1B N1B 150.86(13) . . ?
O1B P1B N1B 88.49(12) . . ?
O2B P1B N2B 89.30(12) . . ?
O1B P1B N2B 161.03(14) . . ?
N1B P1B N2B 87.05(14) . . ?
O2B P1B H1B 102.1(10) . . ?
O1B P1B H1B 99.0(10) . . ?
N1B P1B H1B 107.0(10) . . ?
N2B P1B H1B 99.9(10) . . ?
C8B O1B P1B 115.3(2) . . ?
C26B O2B P1B 113.6(2) . . ?
C7B N1B C1B 129.1(3) . . ?
C7B N1B P1B 114.3(2) . . ?
C1B N1B P1B 115.3(2) . . ?
C21B N2B C6B 129.6(3) . . ?
C21B N2B P1B 112.7(2) . . ?
C6B N2B P1B 116.5(2) . . ?
C2B C1B C6B 119.3(3) . . ?
C2B C1B N1B 129.3(3) . . ?
C6B C1B N1B 111.4(3) . . ?
C1B C2B C3B 119.8(3) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 121.5(4) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C6B C5B C4B 118.3(3) . . ?
C6B C5B H5B 120.8 . . ?
C4B C5B H5B 120.8 . . ?
C5B C6B C1B 121.1(3) . . ?
C5B C6B N2B 129.3(3) . . ?
C1B C6B N2B 109.5(3) . . ?
C8B C7B C12B 120.2(3) . . ?
C8B C7B N1B 109.2(3) . . ?
C12B C7B N1B 130.5(3) . . ?
C7B C8B O1B 112.6(3) . . ?
C7B C8B C9B 123.7(3) . . ?
O1B C8B C9B 123.7(3) . . ?
C8B C9B C10B 114.6(3) . . ?
C8B C9B C13B 122.2(3) . . ?
C10B C9B C13B 123.2(3) . . ?
C11B C10B C9B 123.5(3) . . ?
C11B C10B H10B 118.3 . . ?
C9B C10B H10B 118.3 . . ?
C10B C11B C12B 118.9(3) . . ?
C10B C11B C17B 122.0(3) . . ?
C12B C11B C17B 119.0(3) . . ?
C7B C12B C11B 119.0(3) . . ?
C7B C12B H12B 120.5 . . ?
C11B C12B H12B 120.5 . . ?
C9B C13B C14B 109.7(3) . . ?
C9B C13B C15B 109.2(3) . . ?
C14B C13B C15B 110.1(3) . . ?
C9B C13B C16B 112.3(3) . . ?
C14B C13B C16B 107.4(3) . . ?
C15B C13B C16B 108.1(3) . . ?
C13B C14B H14G 109.5 . . ?
C13B C14B H14H 109.5 . . ?
H14G C14B H14H 109.5 . . ?
C13B C14B H14I 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C13B C15B H15G 109.5 . . ?
C13B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C13B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C13B C16B H16G 109.5 . . ?
C13B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C13B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C20B C17B C18B 112.3(5) . . ?
C20B C17B C11B 110.4(4) . . ?
C19E C17B C11B 116.0(8) . . ?
C18B C17B C11B 106.9(4) . . ?
C20B C17B C19B 109.9(5) . . ?
C18B C17B C19B 106.0(5) . . ?
C11B C17B C19B 111.2(4) . . ?
C19E C17B C18E 104.8(11) . . ?
C11B C17B C18E 115.3(6) . . ?
C19E C17B C20E 107.9(12) . . ?
C11B C17B C20E 107.9(8) . . ?
C18E C17B C20E 104.1(13) . . ?
C17B C18B H18J 109.5 . . ?
C17B C18B H18K 109.5 . . ?
H18J C18B H18K 109.5 . . ?
C17B C18B H18L 109.5 . . ?
H18J C18B H18L 109.5 . . ?
H18K C18B H18L 109.5 . . ?
C17B C18E H18M 109.5 . . ?
C17B C18E H18N 109.5 . . ?
H18M C18E H18N 109.5 . . ?
C17B C18E H18O 109.5 . . ?
H18M C18E H18O 109.5 . . ?
H18N C18E H18O 109.5 . . ?
C17B C19B H19J 109.5 . . ?
C17B C19B H19K 109.5 . . ?
H19J C19B H19K 109.5 . . ?
C17B C19B H19L 109.5 . . ?
H19J C19B H19L 109.5 . . ?
H19K C19B H19L 109.5 . . ?
C17B C19E H19M 109.5 . . ?
C17B C19E H19N 109.5 . . ?
H19M C19E H19N 109.5 . . ?
C17B C19E H19O 109.5 . . ?
H19M C19E H19O 109.5 . . ?
H19N C19E H19O 109.5 . . ?
C17B C20B H20J 109.5 . . ?
C17B C20B H20K 109.5 . . ?
H20J C20B H20K 109.5 . . ?
C17B C20B H20L 109.5 . . ?
H20J C20B H20L 109.5 . . ?
H20K C20B H20L 109.5 . . ?
C17B C20E H20M 109.5 . . ?
C17B C20E H20N 109.5 . . ?
H20M C20E H20N 109.5 . . ?
C17B C20E H20O 109.5 . . ?
H20M C20E H20O 109.5 . . ?
H20N C20E H20O 109.5 . . ?
C26B C21B C22B 120.3(3) . . ?
C26B C21B N2B 109.4(3) . . ?
C22B C21B N2B 130.2(3) . . ?
C21B C22B C23B 119.2(4) . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C24B C23B C22B 118.8(3) . . ?
C24B C23B C27B 123.3(3) . . ?
C22B C23B C27B 117.9(4) . . ?
C23B C24B C25B 123.9(3) . . ?
C23B C24B H24B 118.1 . . ?
C25B C24B H24B 118.1 . . ?
C26B C25B C24B 114.3(3) . . ?
C26B C25B C31B 122.7(3) . . ?
C24B C25B C31B 123.0(3) . . ?
C21B C26B C25B 123.3(3) . . ?
C21B C26B O2B 112.8(3) . . ?
C25B C26B O2B 123.9(3) . . ?
C28B C27B C30B 108.2(4) . . ?
C28B C27B C29B 109.3(4) . . ?
C30B C27B C29B 108.4(4) . . ?
C28B C27B C23B 109.2(4) . . ?
C30B C27B C23B 112.7(4) . . ?
C29B C27B C23B 108.9(3) . . ?
C27B C28B H28J 109.5 . . ?
C27B C28B H28K 109.5 . . ?
H28J C28B H28K 109.5 . . ?
C27B C28B H28L 109.5 . . ?
H28J C28B H28L 109.5 . . ?
H28K C28B H28L 109.5 . . ?
C27B C29B H29J 109.5 . . ?
C27B C29B H29K 109.5 . . ?
H29J C29B H29K 109.5 . . ?
C27B C29B H29L 109.5 . . ?
H29J C29B H29L 109.5 . . ?
H29K C29B H29L 109.5 . . ?
C27B C30B H30J 109.5 . . ?
C27B C30B H30K 109.5 . . ?
H30J C30B H30K 109.5 . . ?
C27B C30B H30L 109.5 . . ?
H30J C30B H30L 109.5 . . ?
H30K C30B H30L 109.5 . . ?
C25B C31B C34B 109.6(3) . . ?
C25B C31B C33B 112.3(3) . . ?
C34B C31B C33B 107.6(3) . . ?
C25B C31B C32B 111.0(3) . . ?
C34B C31B C32B 108.8(3) . . ?
C33B C31B C32B 107.4(3) . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C31B C33B H33G 109.5 . . ?
C31B C33B H33H 109.5 . . ?
H33G C33B H33H 109.5 . . ?
C31B C33B H33I 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
C31B C34B H34G 109.5 . . ?
C31B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C31B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 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
O2 P1 O1 C8 163.8(2) . . . . ?
N2 P1 O1 C8 86.7(4) . . . . ?
N1 P1 O1 C8 5.0(2) . . . . ?
O1 P1 O2 C26 -166.8(2) . . . . ?
N2 P1 O2 C26 -11.5(2) . . . . ?
N1 P1 O2 C26 -91.9(4) . . . . ?
O1 P1 N1 C1 156.7(2) . . . . ?
O2 P1 N1 C1 82.6(4) . . . . ?
N2 P1 N1 C1 1.9(3) . . . . ?
O1 P1 N1 C7 -4.8(2) . . . . ?
O2 P1 N1 C7 -78.9(4) . . . . ?
N2 P1 N1 C7 -159.6(2) . . . . ?
O1 P1 N2 C6 -83.5(4) . . . . ?
O2 P1 N2 C6 -159.7(2) . . . . ?
N1 P1 N2 C6 -1.3(2) . . . . ?
O1 P1 N2 C21 88.0(4) . . . . ?
O2 P1 N2 C21 11.8(2) . . . . ?
N1 P1 N2 C21 170.2(2) . . . . ?
C7 N1 C1 C2 -22.3(6) . . . . ?
P1 N1 C1 C2 179.2(3) . . . . ?
C7 N1 C1 C6 156.5(3) . . . . ?
P1 N1 C1 C6 -2.0(4) . . . . ?
N1 C1 C2 C3 176.1(3) . . . . ?
C6 C1 C2 C3 -2.5(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 N2 -177.6(3) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C21 N2 C6 C5 7.1(6) . . . . ?
P1 N2 C6 C5 177.0(3) . . . . ?
C21 N2 C6 C1 -169.4(3) . . . . ?
P1 N2 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 2.9(5) . . . . ?
N1 C1 C6 C5 -176.0(3) . . . . ?
C2 C1 C6 N2 179.8(3) . . . . ?
N1 C1 C6 N2 0.9(4) . . . . ?
C1 N1 C7 C8 -155.5(3) . . . . ?
P1 N1 C7 C8 3.4(4) . . . . ?
C1 N1 C7 C12 23.1(6) . . . . ?
P1 N1 C7 C12 -178.0(3) . . . . ?
C12 C7 C8 O1 -178.5(3) . . . . ?
N1 C7 C8 O1 0.3(4) . . . . ?
C12 C7 C8 C9 -2.0(6) . . . . ?
N1 C7 C8 C9 176.8(3) . . . . ?
P1 O1 C8 C7 -4.1(4) . . . . ?
P1 O1 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 1.7(5) . . . . ?
O1 C8 C9 C10 177.7(3) . . . . ?
C7 C8 C9 C13 -177.0(3) . . . . ?
O1 C8 C9 C13 -0.9(5) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C13 C9 C10 C11 176.9(4) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C11 C17 179.0(4) . . . . ?
C8 C7 C12 C11 2.2(6) . . . . ?
N1 C7 C12 C11 -176.3(4) . . . . ?
C10 C11 C12 C7 -2.2(6) . . . . ?
C17 C11 C12 C7 -179.0(4) . . . . ?
C8 C9 C13 C15 61.4(5) . . . . ?
C10 C9 C13 C15 -117.2(4) . . . . ?
C8 C9 C13 C16 -178.7(3) . . . . ?
C10 C9 C13 C16 2.8(5) . . . . ?
C8 C9 C13 C14 -58.0(4) . . . . ?
C10 C9 C13 C14 123.5(4) . . . . ?
C10 C11 C17 C20 -176.7(13) . . . . ?
C12 C11 C17 C20 0.1(14) . . . . ?
C10 C11 C17 C18D -95.9(14) . . . . ?
C12 C11 C17 C18D 80.9(14) . . . . ?
C10 C11 C17 C19 56.9(11) . . . . ?
C12 C11 C17 C19 -126.3(11) . . . . ?
C10 C11 C17 C20D 144.9(13) . . . . ?
C12 C11 C17 C20D -38.3(13) . . . . ?
C10 C11 C17 C18 -56.7(12) . . . . ?
C12 C11 C17 C18 120.1(11) . . . . ?
C10 C11 C17 C19D 28.7(16) . . . . ?
C12 C11 C17 C19D -154.5(15) . . . . ?
C6 N2 C21 C22 -22.0(6) . . . . ?
P1 N2 C21 C22 167.9(3) . . . . ?
C6 N2 C21 C26 161.2(3) . . . . ?
P1 N2 C21 C26 -8.9(4) . . . . ?
C26 C21 C22 C23 -2.7(5) . . . . ?
N2 C21 C22 C23 -179.3(4) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C21 C22 C23 C27 178.5(3) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C27 C23 C24 C25 -177.5(4) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C23 C24 C25 C31 179.2(4) . . . . ?
C22 C21 C26 C25 4.4(6) . . . . ?
N2 C21 C26 C25 -178.4(3) . . . . ?
C22 C21 C26 O2 -177.1(3) . . . . ?
N2 C21 C26 O2 0.2(4) . . . . ?
C24 C25 C26 C21 -3.3(6) . . . . ?
C31 C25 C26 C21 178.3(4) . . . . ?
C24 C25 C26 O2 178.3(3) . . . . ?
C31 C25 C26 O2 -0.1(6) . . . . ?
P1 O2 C26 C21 8.9(4) . . . . ?
P1 O2 C26 C25 -172.6(3) . . . . ?
C24 C23 C27 C29 3.2(6) . . . . ?
C22 C23 C27 C29 -174.7(4) . . . . ?
C24 C23 C27 C30 123.0(4) . . . . ?
C22 C23 C27 C30 -54.9(5) . . . . ?
C24 C23 C27 C28 -117.3(4) . . . . ?
C22 C23 C27 C28 64.8(5) . . . . ?
C26 C25 C31 C34 -57.5(5) . . . . ?
C24 C25 C31 C34 124.3(4) . . . . ?
C26 C25 C31 C33 -176.7(4) . . . . ?
C24 C25 C31 C33 5.1(6) . . . . ?
C26 C25 C31 C32 63.6(5) . . . . ?
C24 C25 C31 C32 -114.6(4) . . . . ?
O2A P1A O1A C8A -161.1(2) . . . . ?
N2A P1A O1A C8A -82.5(4) . . . . ?
N1A P1A O1A C8A -2.2(3) . . . . ?
O1A P1A O2A C26A 171.3(2) . . . . ?
N2A P1A O2A C26A 16.6(2) . . . . ?
N1A P1A O2A C26A 94.9(4) . . . . ?
O1A P1A N1A C1A -167.9(2) . . . . ?
O2A P1A N1A C1A -92.2(4) . . . . ?
N2A P1A N1A C1A -13.4(2) . . . . ?
O1A P1A N1A C7A 1.0(3) . . . . ?
O2A P1A N1A C7A 76.6(4) . . . . ?
N2A P1A N1A C7A 155.5(3) . . . . ?
O1A P1A N2A C6A 93.7(4) . . . . ?
O2A P1A N2A C6A 171.5(2) . . . . ?
N1A P1A N2A C6A 12.8(2) . . . . ?
O1A P1A N2A C21A -93.1(4) . . . . ?
O2A P1A N2A C21A -15.3(2) . . . . ?
N1A P1A N2A C21A -174.0(2) . . . . ?
C7A N1A C1A C2A 27.7(6) . . . . ?
P1A N1A C1A C2A -165.5(3) . . . . ?
C7A N1A C1A C6A -155.9(3) . . . . ?
P1A N1A C1A C6A 10.9(4) . . . . ?
C6A C1A C2A C3A 2.9(5) . . . . ?
N1A C1A C2A C3A 179.0(3) . . . . ?
C1A C2A C3A C4A -0.7(5) . . . . ?
C2A C3A C4A C5A -0.4(6) . . . . ?
C3A C4A C5A C6A -0.6(6) . . . . ?
C4A C5A C6A N2A -176.9(3) . . . . ?
C4A C5A C6A C1A 2.8(5) . . . . ?
C21A N2A C6A C5A -1.3(6) . . . . ?
P1A N2A C6A C5A 170.4(3) . . . . ?
C21A N2A C6A C1A 179.0(3) . . . . ?
P1A N2A C6A C1A -9.3(4) . . . . ?
C2A C1A C6A C5A -4.0(5) . . . . ?
N1A C1A C6A C5A 179.3(3) . . . . ?
C2A C1A C6A N2A 175.7(3) . . . . ?
N1A C1A C6A N2A -1.0(4) . . . . ?
C1A N1A C7A C12A -8.4(6) . . . . ?
P1A N1A C7A C12A -175.4(3) . . . . ?
C1A N1A C7A C8A 167.5(3) . . . . ?
P1A N1A C7A C8A 0.5(4) . . . . ?
P1A O1A C8A C7A 3.0(4) . . . . ?
P1A O1A C8A C9A 179.6(3) . . . . ?
C12A C7A C8A O1A 174.2(3) . . . . ?
N1A C7A C8A O1A -2.1(4) . . . . ?
C12A C7A C8A C9A -2.4(6) . . . . ?
N1A C7A C8A C9A -178.7(3) . . . . ?
O1A C8A C9A C10A -174.8(3) . . . . ?
C7A C8A C9A C10A 1.4(5) . . . . ?
O1A C8A C9A C13A 6.3(6) . . . . ?
C7A C8A C9A C13A -177.5(3) . . . . ?
C8A C9A C10A C11A 0.7(6) . . . . ?
C13A C9A C10A C11A 179.5(4) . . . . ?
C9A C10A C11A C12A -1.8(6) . . . . ?
C9A C10A C11A C17A 175.6(4) . . . . ?
C8A C7A C12A C11A 1.2(6) . . . . ?
N1A C7A C12A C11A 176.6(4) . . . . ?
C10A C11A C12A C7A 0.8(6) . . . . ?
C17A C11A C12A C7A -176.7(4) . . . . ?
C10A C9A C13A C15A 118.4(4) . . . . ?
C8A C9A C13A C15A -62.9(5) . . . . ?
C10A C9A C13A C14A -119.7(4) . . . . ?
C8A C9A C13A C14A 59.0(5) . . . . ?
C10A C9A C13A C16A -0.6(5) . . . . ?
C8A C9A C13A C16A 178.1(3) . . . . ?
C10A C11A C17A C18A -174.9(9) . . . . ?
C12A C11A C17A C18A 2.6(10) . . . . ?
C10A C11A C17A C35 11.3(12) . . . . ?
C12A C11A C17A C35 -171.3(11) . . . . ?
C10A C11A C17A C19A 63.7(8) . . . . ?
C12A C11A C17A C19A -118.9(7) . . . . ?
C10A C11A C17A C20A -50.1(8) . . . . ?
C12A C11A C17A C20A 127.4(7) . . . . ?
C10A C11A C17A C36 -112.7(9) . . . . ?
C12A C11A C17A C36 64.8(9) . . . . ?
C10A C11A C17A C37 131.9(8) . . . . ?
C12A C11A C17A C37 -50.7(9) . . . . ?
C6A N2A C21A C26A -178.1(3) . . . . ?
P1A N2A C21A C26A 10.1(3) . . . . ?
C6A N2A C21A C22A 1.9(6) . . . . ?
P1A N2A C21A C22A -169.9(3) . . . . ?
C26A C21A C22A C23A -1.5(5) . . . . ?
N2A C21A C22A C23A 178.4(3) . . . . ?
C21A C22A C23A C24A -0.2(5) . . . . ?
C21A C22A C23A C27A -177.6(3) . . . . ?
C22A C23A C24A C25A 1.9(6) . . . . ?
C27A C23A C24A C25A 179.2(3) . . . . ?
C23A C24A C25A C26A -1.5(5) . . . . ?
C23A C24A C25A C31A 177.9(3) . . . . ?
C24A C25A C26A C21A -0.3(5) . . . . ?
C31A C25A C26A C21A -179.8(3) . . . . ?
C24A C25A C26A O2A 179.3(3) . . . . ?
C31A C25A C26A O2A -0.2(5) . . . . ?
C22A C21A C26A C25A 1.9(5) . . . . ?
N2A C21A C26A C25A -178.1(3) . . . . ?
C22A C21A C26A O2A -177.8(3) . . . . ?
N2A C21A C26A O2A 2.3(4) . . . . ?
P1A O2A C26A C25A 166.1(3) . . . . ?
P1A O2A C26A C21A -14.2(4) . . . . ?
C22A C23A C27A C30D 76.2(16) . . . . ?
C24A C23A C27A C30D -101.1(16) . . . . ?
C22A C23A C27A C29A -129.6(9) . . . . ?
C24A C23A C27A C29A 53.1(9) . . . . ?
C22A C23A C27A C28A -0.8(10) . . . . ?
C24A C23A C27A C28A -178.1(9) . . . . ?
C22A C23A C27A C29D -151.5(11) . . . . ?
C24A C23A C27A C29D 31.2(12) . . . . ?
C22A C23A C27A C30A 113.7(6) . . . . ?
C24A C23A C27A C30A -63.6(6) . . . . ?
C22A C23A C27A C28D -43.3(10) . . . . ?
C24A C23A C27A C28D 139.4(9) . . . . ?
C26A C25A C31A C32A -55.9(5) . . . . ?
C24A C25A C31A C32A 124.7(4) . . . . ?
C26A C25A C31A C33A -176.7(4) . . . . ?
C24A C25A C31A C33A 3.9(5) . . . . ?
C26A C25A C31A C34A 64.1(5) . . . . ?
C24A C25A C31A C34A -115.4(4) . . . . ?
O2B P1B O1B C8B 153.9(2) . . . . ?
N1B P1B O1B C8B 2.5(2) . . . . ?
N2B P1B O1B C8B 78.9(4) . . . . ?
O1B P1B O2B C26B -174.7(2) . . . . ?
N1B P1B O2B C26B -95.6(3) . . . . ?
N2B P1B O2B C26B -13.0(2) . . . . ?
O2B P1B N1B C7B -79.9(4) . . . . ?
O1B P1B N1B C7B -1.6(2) . . . . ?
N2B P1B N1B C7B -163.1(2) . . . . ?
O2B P1B N1B C1B 88.1(4) . . . . ?
O1B P1B N1B C1B 166.4(2) . . . . ?
N2B P1B N1B C1B 4.8(3) . . . . ?
O2B P1B N2B C21B 13.5(2) . . . . ?
O1B P1B N2B C21B 87.9(4) . . . . ?
N1B P1B N2B C21B 164.6(2) . . . . ?
O2B P1B N2B C6B -155.2(2) . . . . ?
O1B P1B N2B C6B -80.8(5) . . . . ?
N1B P1B N2B C6B -4.1(3) . . . . ?
C7B N1B C1B C2B -17.9(6) . . . . ?
P1B N1B C1B C2B 176.3(3) . . . . ?
C7B N1B C1B C6B 161.3(3) . . . . ?
P1B N1B C1B C6B -4.5(4) . . . . ?
C6B C1B C2B C3B -1.0(5) . . . . ?
N1B C1B C2B C3B 178.2(3) . . . . ?
C1B C2B C3B C4B -0.4(6) . . . . ?
C2B C3B C4B C5B 1.5(6) . . . . ?
C3B C4B C5B C6B -1.2(6) . . . . ?
C4B C5B C6B C1B -0.3(5) . . . . ?
C4B C5B C6B N2B -179.2(3) . . . . ?
C2B C1B C6B C5B 1.4(5) . . . . ?
N1B C1B C6B C5B -178.0(3) . . . . ?
C2B C1B C6B N2B -179.5(3) . . . . ?
N1B C1B C6B N2B 1.2(4) . . . . ?
C21B N2B C6B C5B 15.1(6) . . . . ?
P1B N2B C6B C5B -178.4(3) . . . . ?
C21B N2B C6B C1B -164.0(3) . . . . ?
P1B N2B C6B C1B 2.5(4) . . . . ?
C1B N1B C7B C8B -165.6(3) . . . . ?
P1B N1B C7B C8B 0.2(4) . . . . ?
C1B N1B C7B C12B 10.8(6) . . . . ?
P1B N1B C7B C12B 176.7(3) . . . . ?
C12B C7B C8B O1B -175.3(3) . . . . ?
N1B C7B C8B O1B 1.6(4) . . . . ?
C12B C7B C8B C9B 3.3(6) . . . . ?
N1B C7B C8B C9B -179.9(3) . . . . ?
P1B O1B C8B C7B -2.9(4) . . . . ?
P1B O1B C8B C9B 178.6(3) . . . . ?
C7B C8B C9B C10B -2.7(5) . . . . ?
O1B C8B C9B C10B 175.6(3) . . . . ?
C7B C8B C9B C13B 176.5(3) . . . . ?
O1B C8B C9B C13B -5.1(5) . . . . ?
C8B C9B C10B C11B -0.2(5) . . . . ?
C13B C9B C10B C11B -179.4(3) . . . . ?
C9B C10B C11B C12B 2.5(5) . . . . ?
C9B C10B C11B C17B -176.8(3) . . . . ?
C8B C7B C12B C11B -0.7(5) . . . . ?
N1B C7B C12B C11B -176.8(3) . . . . ?
C10B C11B C12B C7B -2.0(5) . . . . ?
C17B C11B C12B C7B 177.3(3) . . . . ?
C8B C9B C13B C14B -56.6(5) . . . . ?
C10B C9B C13B C14B 122.6(4) . . . . ?
C8B C9B C13B C15B 64.1(4) . . . . ?
C10B C9B C13B C15B -116.7(4) . . . . ?
C8B C9B C13B C16B -176.0(3) . . . . ?
C10B C9B C13B C16B 3.1(5) . . . . ?
C10B C11B C17B C20B -122.4(7) . . . . ?
C12B C11B C17B C20B 58.3(7) . . . . ?
C10B C11B C17B C19E 42.8(14) . . . . ?
C12B C11B C17B C19E -136.5(14) . . . . ?
C10B C11B C17B C18B 115.2(6) . . . . ?
C12B C11B C17B C18B -64.1(6) . . . . ?
C10B C11B C17B C19B -0.1(7) . . . . ?
C12B C11B C17B C19B -179.4(6) . . . . ?
C10B C11B C17B C18E 165.9(14) . . . . ?
C12B C11B C17B C18E -13.4(15) . . . . ?
C10B C11B C17B C20E -78.3(16) . . . . ?
C12B C11B C17B C20E 102.4(16) . . . . ?
C6B N2B C21B C26B 156.4(3) . . . . ?
P1B N2B C21B C26B -10.4(4) . . . . ?
C6B N2B C21B C22B -23.9(6) . . . . ?
P1B N2B C21B C22B 169.3(3) . . . . ?
C26B C21B C22B C23B -0.7(6) . . . . ?
N2B C21B C22B C23B 179.6(3) . . . . ?
C21B C22B C23B C24B -1.6(6) . . . . ?
C21B C22B C23B C27B -179.6(4) . . . . ?
C22B C23B C24B C25B 1.0(6) . . . . ?
C27B C23B C24B C25B 178.9(4) . . . . ?
C23B C24B C25B C26B 1.9(5) . . . . ?
C23B C24B C25B C31B -177.6(3) . . . . ?
C22B C21B C26B C25B 3.9(5) . . . . ?
N2B C21B C26B C25B -176.3(3) . . . . ?
C22B C21B C26B O2B -178.9(3) . . . . ?
N2B C21B C26B O2B 0.8(4) . . . . ?
C24B C25B C26B C21B -4.3(5) . . . . ?
C31B C25B C26B C21B 175.2(3) . . . . ?
C24B C25B C26B O2B 178.8(3) . . . . ?
C31B C25B C26B O2B -1.6(5) . . . . ?
P1B O2B C26B C21B 9.6(4) . . . . ?
P1B O2B C26B C25B -173.3(3) . . . . ?
C24B C23B C27B C28B 126.4(5) . . . . ?
C22B C23B C27B C28B -55.6(5) . . . . ?
C24B C23B C27B C30B 6.1(6) . . . . ?
C22B C23B C27B C30B -176.0(4) . . . . ?
C24B C23B C27B C29B -114.2(4) . . . . ?
C22B C23B C27B C29B 63.7(5) . . . . ?
C26B C25B C31B C34B -60.5(4) . . . . ?
C24B C25B C31B C34B 119.0(4) . . . . ?
C26B C25B C31B C33B 179.9(3) . . . . ?
C24B C25B C31B C33B -0.6(5) . . . . ?
C26B C25B C31B C32B 59.7(4) . . . . ?
C24B C25B C31B C32B -120.8(4) . . . . ?
_refine_diff_density_max 0.225
_refine_diff_density_min -0.313
_refine_diff_density_rms 0.046
_shelx_res_file
;
romanta63b.res created by SHELXL-2014/7
TITL mo_RomanTA63b_0ma_a.res in P-1
REM Old TITL mo_RomanTA63b_0ma in P-1
REM SHELXT solution in P-1
REM R1 0.247, Rweak 0.025, Alpha 0.079, Orientation as input
REM Formula found by SHELXT: C99 N8 O6 P3
CELL 0.71073 11.0161 18.175 26.1106 79.325 78.548 76.878
ZERR 6 0.0011 0.0021 0.0025 0.004 0.003 0.002
LATT 1
SFAC C H N O P
UNIT 204 270 12 12 6
DELU
SIMU
EADP O2A P1A
L.S. 10
PLAN 34
SIZE 0.18 0.21 0.24
TEMP -73
CONF
LIST 6
MORE -1
ABIN
BOND $H
fmap 2
acta
OMIT 0 0 1
OMIT 0 1 1
OMIT 0 -1 1
OMIT 0 4 4
OMIT 3 -5 22
OMIT 2 2 6
OMIT 1 -1 3
OMIT -1 1 0
OMIT 0 -1 3
OMIT 0 -3 5
OMIT 3 -3 3
OMIT 0 -4 2
OMIT 4 -3 7
REM
REM
REM
WGHT 0.067500
FVAR 0.26201 0.43218 0.26582 0.63705 0.50967
P1 5 1.365236 -0.369152 -0.121514 11.00000 0.04390 0.03937 =
0.04208 -0.00046 -0.00716 -0.01063
H1 2 1.483299 -0.367072 -0.112266 11.00000 0.03920
O1 4 1.332591 -0.440449 -0.074880 11.00000 0.05468 0.03600 =
0.04397 0.00372 -0.00681 -0.00961
O2 4 1.281726 -0.313236 -0.077562 11.00000 0.06828 0.03405 =
0.03713 -0.00357 -0.00746 -0.00984
N1 3 1.393840 -0.429881 -0.168115 11.00000 0.04793 0.03248 =
0.04107 -0.00251 -0.00047 -0.00602
N2 3 1.331164 -0.295191 -0.171430 11.00000 0.04292 0.03477 =
0.03281 -0.00214 -0.00608 -0.00821
C1 1 1.381704 -0.394756 -0.219866 11.00000 0.03486 0.03786 =
0.04212 -0.00464 -0.00059 -0.00769
C2 1 1.399397 -0.427022 -0.265215 11.00000 0.04730 0.04376 =
0.05157 -0.01424 0.00370 -0.00618
AFIX 43
H2 2 1.428462 -0.480503 -0.264587 11.00000 -1.20000
AFIX 0
C3 1 1.374020 -0.380035 -0.312021 11.00000 0.04876 0.05293 =
0.04480 -0.01287 -0.00487 -0.01135
AFIX 43
H3 2 1.385192 -0.401922 -0.343385 11.00000 -1.20000
AFIX 0
C4 1 1.332999 -0.302363 -0.313497 11.00000 0.04189 0.05229 =
0.04100 -0.00516 -0.00485 -0.00687
AFIX 43
H4 2 1.314836 -0.271152 -0.345579 11.00000 -1.20000
AFIX 0
C5 1 1.318181 -0.269642 -0.267955 11.00000 0.03972 0.03840 =
0.04140 -0.00302 -0.00415 -0.00827
AFIX 43
H5 2 1.290662 -0.216015 -0.268882 11.00000 -1.20000
AFIX 0
C6 1 1.343602 -0.315379 -0.221571 11.00000 0.03280 0.03847 =
0.03413 -0.00490 -0.00359 -0.00989
C7 1 1.387311 -0.505854 -0.146176 11.00000 0.04207 0.03754 =
0.04546 -0.00232 0.00236 -0.00574
C8 1 1.352018 -0.510820 -0.092075 11.00000 0.03864 0.03287 =
0.05667 -0.00020 -0.00523 -0.00178
C9 1 1.330778 -0.577168 -0.058468 11.00000 0.03516 0.03655 =
0.05663 0.00597 -0.00106 -0.00151
C10 1 1.351814 -0.640550 -0.084321 11.00000 0.05196 0.03288 =
0.07791 0.00190 0.00353 -0.00349
AFIX 43
H10 2 1.341197 -0.688027 -0.063398 11.00000 -1.20000
AFIX 0
C11 1 1.387126 -0.639186 -0.138399 11.00000 0.05850 0.03763 =
0.06954 -0.00991 0.00410 -0.00278
C12 1 1.407392 -0.570630 -0.169855 11.00000 0.06031 0.03850 =
0.05638 -0.00722 0.00348 -0.00059
AFIX 43
H12 2 1.434510 -0.568517 -0.206888 11.00000 -1.20000
AFIX 0
C13 1 1.285901 -0.580049 0.000725 11.00000 0.04193 0.04972 =
0.05381 0.00831 -0.00318 -0.00994
C14 1 1.377395 -0.553090 0.027221 11.00000 0.07807 0.09653 =
0.06981 0.01143 -0.02005 -0.02638
AFIX 137
H14D 2 1.461187 -0.585991 0.021319 11.00000 -1.50000
H14E 2 1.346216 -0.555833 0.065249 11.00000 -1.50000
H14F 2 1.383132 -0.500254 0.011991 11.00000 -1.50000
AFIX 0
C15 1 1.156419 -0.527260 0.010288 11.00000 0.05711 0.07358 =
0.06844 0.00314 0.00649 0.00255
AFIX 137
H15D 2 1.163617 -0.474755 -0.005313 11.00000 -1.50000
H15E 2 1.126376 -0.529430 0.048367 11.00000 -1.50000
H15F 2 1.096374 -0.543802 -0.006070 11.00000 -1.50000
AFIX 0
C16 1 1.272730 -0.660547 0.028893 11.00000 0.09371 0.05799 =
0.07649 0.01995 0.00717 -0.01849
AFIX 137
H16D 2 1.213117 -0.679102 0.013555 11.00000 -1.50000
H16E 2 1.241344 -0.658860 0.066587 11.00000 -1.50000
H16F 2 1.355323 -0.695054 0.024513 11.00000 -1.50000
AFIX 0
C17 1 1.409925 -0.712652 -0.162514 11.00000 0.09124 0.04128 =
0.08432 -0.01634 0.00178 -0.00753
PART 1
C18 1 1.513966 -0.774436 -0.136161 51.00000 0.11215 0.05809 =
0.11003 -0.01531 -0.00381 0.03068
AFIX 137
H18D 2 1.534056 -0.820076 -0.153581 51.00000 -1.50000
H18E 2 1.482084 -0.788058 -0.098575 51.00000 -1.50000
H18F 2 1.590365 -0.753540 -0.139964 51.00000 -1.50000
AFIX 0
PART 2
C18D 1 1.547889 -0.747486 -0.169917 -51.00000 0.10922 0.07160 =
0.13211 -0.04983 -0.00157 0.01874
AFIX 137
H18G 2 1.561574 -0.795732 -0.183851 -51.00000 -1.50000
H18H 2 1.577720 -0.757192 -0.135883 -51.00000 -1.50000
H18I 2 1.594712 -0.712343 -0.194866 -51.00000 -1.50000
AFIX 0
PART 1
C19 1 1.293076 -0.746353 -0.147239 51.00000 0.12139 0.06656 =
0.11731 -0.04092 -0.00009 -0.03118
AFIX 137
H19D 2 1.308925 -0.795105 -0.160721 51.00000 -1.50000
H19E 2 1.223333 -0.711079 -0.162368 51.00000 -1.50000
H19F 2 1.270711 -0.754871 -0.108659 51.00000 -1.50000
AFIX 0
PART 2
C19D 1 1.328584 -0.771676 -0.128840 -51.00000 0.18860 0.06490 =
0.16975 -0.02485 0.02876 -0.06556
AFIX 137
H19G 2 1.328413 -0.810861 -0.150031 -51.00000 -1.50000
H19H 2 1.241706 -0.744871 -0.118522 -51.00000 -1.50000
H19I 2 1.365226 -0.795872 -0.097099 -51.00000 -1.50000
AFIX 0
PART 1
C20 1 1.454211 -0.701748 -0.220613 51.00000 0.14835 0.05159 =
0.08155 -0.02387 0.00638 0.00486
AFIX 137
H20D 2 1.532628 -0.682014 -0.228261 51.00000 -1.50000
H20E 2 1.389461 -0.665263 -0.238140 51.00000 -1.50000
H20F 2 1.469691 -0.750790 -0.233674 51.00000 -1.50000
AFIX 0
PART 2
C20D 1 1.365874 -0.694555 -0.218105 -51.00000 0.16056 0.06660 =
0.11376 -0.04347 -0.02776 -0.02130
AFIX 137
H20G 2 1.416205 -0.660399 -0.242138 -51.00000 -1.50000
H20H 2 1.276384 -0.669799 -0.214195 -51.00000 -1.50000
H20I 2 1.377627 -0.742209 -0.232569 -51.00000 -1.50000
AFIX 0
PART 0
C21 1 1.278015 -0.224926 -0.153757 11.00000 0.04531 0.03457 =
0.03764 -0.00307 -0.00194 -0.01165
C22 1 1.256869 -0.151303 -0.180579 11.00000 0.05737 0.04138 =
0.03079 -0.00041 -0.00061 -0.01666
AFIX 43
H22 2 1.279241 -0.142274 -0.217931 11.00000 -1.20000
AFIX 0
C23 1 1.202508 -0.090273 -0.152560 11.00000 0.06329 0.03296 =
0.04636 -0.00768 -0.00567 -0.01228
C24 1 1.172294 -0.106106 -0.098140 11.00000 0.07432 0.03745 =
0.04713 -0.01484 -0.00315 -0.01172
AFIX 43
H24 2 1.134756 -0.064340 -0.079361 11.00000 -1.20000
AFIX 0
C25 1 1.193042 -0.179127 -0.068829 11.00000 0.07120 0.04392 =
0.03865 -0.00900 -0.00665 -0.01743
C26 1 1.249782 -0.236768 -0.099068 11.00000 0.05972 0.03435 =
0.04147 -0.00287 -0.01217 -0.01714
C27 1 1.182414 -0.008709 -0.182325 11.00000 0.07305 0.03705 =
0.04839 -0.00225 -0.00798 -0.01201
C28 1 1.087089 -0.000323 -0.219045 11.00000 0.09545 0.05234 =
0.08901 0.00581 -0.02796 -0.01470
AFIX 137
H28G 2 1.116204 -0.039359 -0.242484 11.00000 -1.50000
H28H 2 1.078776 0.050504 -0.240243 11.00000 -1.50000
H28I 2 1.004932 -0.006716 -0.198043 11.00000 -1.50000
AFIX 0
C29 1 1.133745 0.051165 -0.145497 11.00000 0.19130 0.03580 =
0.07935 -0.00875 -0.00890 -0.00758
AFIX 137
H29G 2 1.052799 0.042698 -0.124274 11.00000 -1.50000
H29H 2 1.122030 0.102176 -0.166407 11.00000 -1.50000
H29I 2 1.195053 0.047193 -0.122088 11.00000 -1.50000
AFIX 0
C30 1 1.307011 0.007370 -0.214835 11.00000 0.09563 0.05469 =
0.10632 0.01145 -0.00749 -0.03774
AFIX 137
H30G 2 1.368904 0.001382 -0.191348 11.00000 -1.50000
H30H 2 1.293818 0.059703 -0.233693 11.00000 -1.50000
H30I 2 1.338521 -0.028623 -0.240393 11.00000 -1.50000
AFIX 0
C31 1 1.160360 -0.195080 -0.008727 11.00000 0.09745 0.05025 =
0.04010 -0.01001 -0.00711 -0.01739
C32 1 1.283534 -0.226405 0.014382 11.00000 0.12321 0.08726 =
0.05343 -0.00324 -0.02997 -0.03963
AFIX 137
H32D 2 1.323684 -0.275964 0.003050 11.00000 -1.50000
H32E 2 1.264140 -0.232619 0.053041 11.00000 -1.50000
H32F 2 1.341080 -0.190545 0.001746 11.00000 -1.50000
AFIX 0
C33 1 1.091496 -0.122081 0.014692 11.00000 0.17403 0.07171 =
0.03954 -0.02713 0.00220 -0.01158
AFIX 137
H33D 2 1.146645 -0.084614 0.006215 11.00000 -1.50000
H33E 2 1.069992 -0.134495 0.053133 11.00000 -1.50000
H33F 2 1.014006 -0.100655 -0.000359 11.00000 -1.50000
AFIX 0
C34 1 1.072924 -0.252770 0.007117 11.00000 0.09901 0.07855 =
0.04190 -0.00637 0.00600 -0.02812
AFIX 137
H34D 2 0.996241 -0.232703 -0.008714 11.00000 -1.50000
H34E 2 1.050102 -0.261536 0.045674 11.00000 -1.50000
H34F 2 1.116390 -0.301045 -0.005454 11.00000 -1.50000
AFIX 0
P1A 5 1.021683 0.193697 0.289667 11.00000 0.04371 0.03473 =
0.04214 -0.00674 -0.00264 -0.00222
H1A 2 0.904222 0.172757 0.304176 11.00000 0.03229
O1A 4 1.115394 0.109058 0.294335 11.00000 0.05165 0.03365 =
0.04273 -0.00825 0.00058 0.00341
O2A 4 1.046066 0.195461 0.350230 11.00000 0.04371 0.03473 =
0.04214 -0.00674 -0.00264 -0.00222
N1A 3 1.053009 0.199278 0.221938 11.00000 0.04775 0.03359 =
0.03481 -0.00810 0.00129 -0.00153
N2A 3 0.989857 0.292021 0.279394 11.00000 0.04291 0.03158 =
0.02967 -0.00661 -0.00279 -0.00193
C1A 1 1.013327 0.271242 0.193865 11.00000 0.03425 0.03432 =
0.03615 -0.00360 -0.00332 -0.00741
C2A 1 1.001119 0.290639 0.141108 11.00000 0.04805 0.05012 =
0.04238 -0.00706 -0.00440 -0.01196
AFIX 43
H2A 2 1.022119 0.252701 0.118474 11.00000 -1.20000
AFIX 0
C3A 1 0.957269 0.367169 0.121707 11.00000 0.04260 0.05848 =
0.04148 0.00683 -0.00796 -0.01508
AFIX 43
H3A 2 0.949260 0.381581 0.085469 11.00000 -1.20000
AFIX 0
C4A 1 0.925762 0.421534 0.154741 11.00000 0.04715 0.04207 =
0.05235 0.00491 -0.00559 -0.00558
AFIX 43
H4A 2 0.896647 0.473337 0.140924 11.00000 -1.20000
AFIX 0
C5A 1 0.935573 0.402364 0.207932 11.00000 0.04741 0.03699 =
0.04664 -0.00235 -0.00460 -0.00645
AFIX 43
H5A 2 0.914270 0.440554 0.230379 11.00000 -1.20000
AFIX 0
C6A 1 0.977118 0.326304 0.227770 11.00000 0.03077 0.03753 =
0.03985 -0.00264 -0.00457 -0.00820
C7A 1 1.134270 0.134884 0.203680 11.00000 0.04437 0.03865 =
0.04199 -0.01153 -0.00351 -0.00771
C8A 1 1.167040 0.082503 0.246980 11.00000 0.04310 0.03748 =
0.04573 -0.01259 -0.00100 -0.00633
C9A 1 1.249095 0.012716 0.242179 11.00000 0.04487 0.03302 =
0.05680 -0.01002 -0.00001 -0.00964
C10A 1 1.297690 0.000576 0.190495 11.00000 0.05733 0.04072 =
0.06273 -0.02003 0.00366 -0.00127
AFIX 43
H10A 2 1.353495 -0.046550 0.185111 11.00000 -1.20000
AFIX 0
C11A 1 1.270361 0.052664 0.145951 11.00000 0.06430 0.04875 =
0.05055 -0.02044 0.00187 -0.00896
C12A 1 1.185592 0.121397 0.153004 11.00000 0.05788 0.04695 =
0.04727 -0.01650 -0.00101 -0.01092
AFIX 43
H12A 2 1.163959 0.157914 0.123497 11.00000 -1.20000
AFIX 0
C13A 1 1.278900 -0.045248 0.291113 11.00000 0.05695 0.02892 =
0.06271 -0.00826 -0.00308 -0.00547
C14A 1 1.156965 -0.067559 0.323255 11.00000 0.06974 0.05313 =
0.09024 0.00639 0.00016 -0.01686
AFIX 137
H14A 2 1.100484 -0.022393 0.336083 11.00000 -1.50000
H14B 2 1.177222 -0.106417 0.353401 11.00000 -1.50000
H14C 2 1.115185 -0.088140 0.300844 11.00000 -1.50000
AFIX 0
C15A 1 1.344256 -0.011628 0.324915 11.00000 0.08289 0.04548 =
0.07627 -0.00164 -0.02698 -0.00722
AFIX 137
H15A 2 1.422400 0.001919 0.303956 11.00000 -1.50000
H15B 2 1.364316 -0.049388 0.355624 11.00000 -1.50000
H15C 2 1.288078 0.034203 0.336900 11.00000 -1.50000
AFIX 0
C16A 1 1.368210 -0.118663 0.275358 11.00000 0.08796 0.03607 =
0.09366 -0.01166 -0.00348 0.01021
AFIX 137
H16A 2 1.327806 -0.142518 0.254330 11.00000 -1.50000
H16B 2 1.386693 -0.154170 0.307262 11.00000 -1.50000
H16C 2 1.447056 -0.106094 0.254441 11.00000 -1.50000
AFIX 0
C17A 1 1.334548 0.037914 0.090137 11.00000 0.09207 0.07130 =
0.05731 -0.03197 0.00485 -0.00063
PART 1
C18A 1 1.303793 0.101519 0.047513 -21.00000 0.16745 0.13062 =
0.03714 -0.02275 0.01143 0.02553
AFIX 137
H18A 2 1.212873 0.111889 0.046698 -21.00000 -1.50000
H18B 2 1.350497 0.087535 0.013510 -21.00000 -1.50000
H18C 2 1.327618 0.147301 0.054072 -21.00000 -1.50000
AFIX 0
C19A 1 1.295353 -0.033002 0.079463 -21.00000 0.13893 0.13415 =
0.09594 -0.08034 -0.00766 -0.02608
AFIX 137
H19A 2 1.309312 -0.074477 0.108846 -21.00000 -1.50000
H19B 2 1.346052 -0.049076 0.046640 -21.00000 -1.50000
H19C 2 1.205685 -0.020704 0.076094 -21.00000 -1.50000
AFIX 0
C20A 1 1.478666 0.015292 0.088673 -21.00000 0.08312 0.15565 =
0.06339 -0.04290 0.02227 -0.01004
AFIX 137
H20A 2 1.510676 0.059204 0.093529 -21.00000 -1.50000
H20B 2 1.519327 -0.000755 0.054497 -21.00000 -1.50000
H20C 2 1.497614 -0.026953 0.117063 -21.00000 -1.50000
AFIX 0
PART 0
C21A 1 0.967114 0.323439 0.326434 11.00000 0.03222 0.03311 =
0.03885 -0.00267 -0.00254 -0.00431
C22A 1 0.921913 0.397757 0.336439 11.00000 0.04114 0.03532 =
0.04671 -0.00521 -0.00468 -0.00182
AFIX 43
H22A 2 0.902501 0.437776 0.308475 11.00000 -1.20000
AFIX 0
C23A 1 0.905214 0.413245 0.387773 11.00000 0.04557 0.04526 =
0.05290 -0.01834 -0.00302 -0.00650
C24A 1 0.934281 0.352912 0.428020 11.00000 0.04548 0.05082 =
0.04169 -0.01545 0.00025 -0.00641
AFIX 43
H24A 2 0.920211 0.363731 0.463190 11.00000 -1.20000
AFIX 0
C25A 1 0.983162 0.277221 0.419103 11.00000 0.03927 0.04765 =
0.03914 -0.00899 -0.00180 -0.00804
C26A 1 0.997793 0.266065 0.367291 11.00000 0.03636 0.03271 =
0.04286 -0.01206 -0.00223 -0.00089
C27A 1 0.850645 0.493985 0.400645 11.00000 0.06265 0.04087 =
0.06275 -0.01990 -0.00279 -0.00411
PART 1
C28A 1 0.820930 0.551639 0.352281 41.00000 0.14943 0.03658 =
0.09111 -0.01518 0.02900 0.00594
AFIX 137
H28A 2 0.765665 0.533596 0.334283 41.00000 -1.50000
H28B 2 0.899654 0.557380 0.328121 41.00000 -1.50000
H28C 2 0.778345 0.601051 0.363310 41.00000 -1.50000
AFIX 0
PART 2
C28D 1 0.918164 0.551515 0.354624 -41.00000 0.09254 0.03943 =
0.06653 -0.01743 -0.00416 -0.00503
AFIX 137
H28D 2 0.894382 0.549463 0.320762 -41.00000 -1.50000
H28E 2 1.010096 0.536168 0.352233 -41.00000 -1.50000
H28F 2 0.890869 0.603724 0.363031 -41.00000 -1.50000
AFIX 0
PART 1
C29A 1 0.933460 0.514227 0.430995 41.00000 0.07471 0.09910 =
0.19232 -0.10990 -0.01033 -0.01636
AFIX 137
H29A 2 0.898047 0.565419 0.440425 41.00000 -1.50000
H29B 2 1.017464 0.513636 0.409630 41.00000 -1.50000
H29C 2 0.940307 0.477177 0.463248 41.00000 -1.50000
AFIX 0
PART 2
C29D 1 0.895794 0.513878 0.449960 -41.00000 0.11429 0.05196 =
0.04672 -0.02444 -0.00536 0.01476
AFIX 137
H29D 2 0.876248 0.569336 0.449492 -41.00000 -1.50000
H29E 2 0.987118 0.495231 0.447920 -41.00000 -1.50000
H29F 2 0.851753 0.489289 0.482765 -41.00000 -1.50000
AFIX 0
PART 1
C30A 1 0.715584 0.493250 0.437542 41.00000 0.04889 0.04869 =
0.07055 -0.02466 0.00063 0.00167
AFIX 137
H30A 2 0.677409 0.544880 0.445593 41.00000 -1.50000
H30B 2 0.726578 0.458399 0.470484 41.00000 -1.50000
H30C 2 0.660314 0.476022 0.419073 41.00000 -1.50000
AFIX 0
PART 2
C30D 1 0.719380 0.511818 0.401465 -41.00000 0.05668 0.06598 =
0.18365 -0.07422 0.00310 0.00050
AFIX 137
H30D 2 0.679758 0.474147 0.427233 -41.00000 -1.50000
H30E 2 0.701449 0.510914 0.366321 -41.00000 -1.50000
H30F 2 0.685372 0.562833 0.411414 -41.00000 -1.50000
AFIX 0
PART 0
C31A 1 1.018650 0.212113 0.463246 11.00000 0.04813 0.05199 =
0.03978 -0.00387 -0.00466 -0.00750
C32A 1 0.949142 0.147761 0.464955 11.00000 0.06990 0.05840 =
0.06028 -0.00150 0.00522 -0.01911
AFIX 137
H32A 2 0.858310 0.168556 0.467289 11.00000 -1.50000
H32B 2 0.964449 0.109323 0.495888 11.00000 -1.50000
H32C 2 0.980042 0.124090 0.432784 11.00000 -1.50000
AFIX 0
C33A 1 0.986156 0.238634 0.517550 11.00000 0.10496 0.07431 =
0.04503 -0.00800 -0.01427 -0.01111
AFIX 137
H33A 2 1.029313 0.280413 0.517036 11.00000 -1.50000
H33B 2 1.013723 0.195934 0.544351 11.00000 -1.50000
H33C 2 0.894635 0.256531 0.526021 11.00000 -1.50000
AFIX 0
C34A 1 1.161954 0.182148 0.451890 11.00000 0.05465 0.07367 =
0.06955 0.01532 -0.01635 -0.00379
AFIX 137
H34A 2 1.184653 0.164592 0.417311 11.00000 -1.50000
H34B 2 1.186341 0.139521 0.479280 11.00000 -1.50000
H34C 2 1.206280 0.223216 0.451836 11.00000 -1.50000
AFIX 0
PART 2
C35 1 1.407821 -0.042047 0.087161 21.00000 0.19122 0.10274 =
0.07804 -0.05786 0.00548 0.03408
AFIX 137
H35A 2 1.475143 -0.052863 0.108614 21.00000 -1.50000
H35B 2 1.445091 -0.047249 0.050356 21.00000 -1.50000
H35C 2 1.351058 -0.078225 0.100570 21.00000 -1.50000
AFIX 0
C36 1 1.421394 0.098301 0.068068 21.00000 0.12256 0.14366 =
0.07744 -0.04369 0.05185 -0.05048
AFIX 137
H36A 2 1.372651 0.149480 0.073011 21.00000 -1.50000
H36B 2 1.452305 0.096574 0.030348 21.00000 -1.50000
H36C 2 1.493322 0.086461 0.087100 21.00000 -1.50000
AFIX 0
C37 1 1.227964 0.054442 0.054901 21.00000 0.13737 0.13373 =
0.06428 -0.05550 -0.01208 -0.01357
AFIX 137
H37A 2 1.161262 0.026339 0.072418 21.00000 -1.50000
H37B 2 1.264119 0.037961 0.020461 21.00000 -1.50000
H37C 2 1.192206 0.109307 0.049903 21.00000 -1.50000
AFIX 0
PART 0
P1B 5 1.693621 -0.349770 -0.356712 11.00000 0.04289 0.03119 =
0.03985 -0.00496 -0.00826 -0.00614
H1B 2 1.815204 -0.347050 -0.381214 11.00000 0.02678
O1B 4 1.621883 -0.325738 -0.409775 11.00000 0.05413 0.03084 =
0.03912 -0.00452 -0.01569 -0.00099
O2B 4 1.684356 -0.438797 -0.359658 11.00000 0.05303 0.02785 =
0.03848 -0.00169 -0.01220 -0.00402
N1B 3 1.625691 -0.260222 -0.339733 11.00000 0.04347 0.02990 =
0.03828 -0.00633 -0.01066 -0.00256
N2B 3 1.717903 -0.377623 -0.291740 11.00000 0.04831 0.02798 =
0.03390 -0.00034 -0.01467 -0.00710
C1B 1 1.631406 -0.251237 -0.287873 11.00000 0.03952 0.03143 =
0.03819 -0.00579 -0.00558 -0.01259
C2B 1 1.592490 -0.186959 -0.263619 11.00000 0.05413 0.03018 =
0.04750 -0.00589 -0.01424 -0.00755
AFIX 43
H2B 2 1.557899 -0.139625 -0.282756 11.00000 -1.20000
AFIX 0
C3B 1 1.603888 -0.191397 -0.210972 11.00000 0.05957 0.04049 =
0.04672 -0.01462 -0.01264 -0.00802
AFIX 43
H3B 2 1.577552 -0.147009 -0.194144 11.00000 -1.20000
AFIX 0
C4B 1 1.653190 -0.259924 -0.183382 11.00000 0.05730 0.04664 =
0.04055 -0.01024 -0.01110 -0.01395
AFIX 43
H4B 2 1.658641 -0.262615 -0.147202 11.00000 -1.20000
AFIX 0
C5B 1 1.695120 -0.325157 -0.207052 11.00000 0.04762 0.04059 =
0.04300 -0.00464 -0.01231 -0.00844
AFIX 43
H5B 2 1.730608 -0.372144 -0.187788 11.00000 -1.20000
AFIX 0
C6B 1 1.684167 -0.320341 -0.259272 11.00000 0.03880 0.02959 =
0.04091 -0.00697 -0.00778 -0.01022
C7B 1 1.552036 -0.212998 -0.375746 11.00000 0.04087 0.03308 =
0.03493 -0.00120 -0.00534 -0.00754
C8B 1 1.553030 -0.252001 -0.416390 11.00000 0.04154 0.02570 =
0.04038 -0.00067 -0.00533 -0.00596
C9B 1 1.489230 -0.221165 -0.458697 11.00000 0.04373 0.03822 =
0.03427 0.00049 -0.00757 -0.01374
C10B 1 1.417369 -0.146960 -0.456021 11.00000 0.04421 0.03940 =
0.03905 0.00512 -0.01029 -0.00782
AFIX 43
H10B 2 1.371911 -0.122970 -0.483995 11.00000 -1.20000
AFIX 0
C11B 1 1.409351 -0.106888 -0.414627 11.00000 0.04083 0.03315 =
0.04107 0.00195 -0.00681 -0.01086
C12B 1 1.479853 -0.140265 -0.374118 11.00000 0.04785 0.03333 =
0.04040 -0.00591 -0.00743 -0.01047
AFIX 43
H12B 2 1.478070 -0.113339 -0.345987 11.00000 -1.20000
AFIX 0
C13B 1 1.498484 -0.264368 -0.504360 11.00000 0.05340 0.04358 =
0.03903 -0.00668 -0.01237 -0.00916
C14B 1 1.636960 -0.286913 -0.529332 11.00000 0.06902 0.05854 =
0.04873 -0.01570 -0.01149 -0.00197
AFIX 137
H14G 2 1.673694 -0.241051 -0.540686 11.00000 -1.50000
H14H 2 1.642189 -0.312215 -0.559963 11.00000 -1.50000
H14I 2 1.683704 -0.321915 -0.503344 11.00000 -1.50000
AFIX 0
C15B 1 1.441338 -0.336198 -0.483665 11.00000 0.08637 0.05559 =
0.05661 -0.00633 -0.01812 -0.03011
AFIX 137
H15G 2 1.487475 -0.368679 -0.456536 11.00000 -1.50000
H15H 2 1.447900 -0.364539 -0.512907 11.00000 -1.50000
H15I 2 1.352255 -0.321108 -0.468376 11.00000 -1.50000
AFIX 0
C16B 1 1.426563 -0.215942 -0.548190 11.00000 0.07154 0.06623 =
0.04619 -0.00579 -0.02374 -0.01319
AFIX 137
H16G 2 1.336499 -0.202644 -0.533825 11.00000 -1.50000
H16H 2 1.437615 -0.245315 -0.577272 11.00000 -1.50000
H16I 2 1.459911 -0.169121 -0.561301 11.00000 -1.50000
AFIX 0
C17B 1 1.324606 -0.027614 -0.411609 11.00000 0.04837 0.03583 =
0.04945 0.00023 -0.00884 -0.00133
PART 1
C18B 1 1.224145 -0.035607 -0.363627 -31.00000 0.06791 0.06892 =
0.08133 -0.00168 0.01202 0.01513
AFIX 137
H18J 2 1.166052 0.013630 -0.360992 -31.00000 -1.50000
H18K 2 1.263887 -0.051774 -0.331885 -31.00000 -1.50000
H18L 2 1.177159 -0.073877 -0.366799 -31.00000 -1.50000
AFIX 0
PART 2
C18E 1 1.300601 0.001466 -0.355598 31.00000 0.10372 0.06052 =
0.07506 -0.02957 -0.03634 0.02780
AFIX 137
H18M 2 1.219050 0.036985 -0.351124 31.00000 -1.50000
H18N 2 1.368156 0.027555 -0.353993 31.00000 -1.50000
H18O 2 1.299886 -0.042323 -0.327354 31.00000 -1.50000
AFIX 0
PART 1
C19B 1 1.253338 -0.000903 -0.459749 -31.00000 0.11621 0.04433 =
0.08247 -0.00270 -0.03975 0.01832
AFIX 137
H19J 2 1.203140 -0.038418 -0.461145 -31.00000 -1.50000
H19K 2 1.314684 0.003768 -0.492379 -31.00000 -1.50000
H19L 2 1.197336 0.048751 -0.456022 -31.00000 -1.50000
AFIX 0
PART 2
C19E 1 1.195746 -0.017625 -0.425301 31.00000 0.06777 0.04143 =
0.09312 -0.00528 -0.04084 0.00328
AFIX 137
H19M 2 1.146164 0.032479 -0.418053 31.00000 -1.50000
H19N 2 1.153476 -0.057779 -0.403968 31.00000 -1.50000
H19O 2 1.203153 -0.021030 -0.462855 31.00000 -1.50000
AFIX 0
PART 1
C20B 1 1.399554 0.028164 -0.409046 -31.00000 0.08228 0.03462 =
0.16254 -0.02528 -0.02031 -0.00624
AFIX 137
H20J 2 1.469195 0.027478 -0.438969 -31.00000 -1.50000
H20K 2 1.433833 0.015111 -0.375912 -31.00000 -1.50000
H20L 2 1.345830 0.079260 -0.410542 -31.00000 -1.50000
AFIX 0
PART 2
C20E 1 1.395424 0.033463 -0.451213 31.00000 0.07446 0.02857 =
0.14111 0.01287 0.03986 0.00825
AFIX 137
H20M 2 1.410130 0.021179 -0.487211 31.00000 -1.50000
H20N 2 1.476553 0.031953 -0.440611 31.00000 -1.50000
H20O 2 1.342985 0.084682 -0.450085 31.00000 -1.50000
AFIX 0
PART 0
C21B 1 1.746326 -0.457042 -0.278038 11.00000 0.04562 0.03130 =
0.04122 -0.00265 -0.01363 -0.00440
C22B 1 1.789493 -0.501135 -0.233642 11.00000 0.06919 0.03835 =
0.04477 -0.00200 -0.02303 -0.00754
AFIX 43
H22B 2 1.804859 -0.477628 -0.206584 11.00000 -1.20000
AFIX 0
C23B 1 1.810070 -0.580077 -0.229105 11.00000 0.06884 0.03373 =
0.04541 0.00189 -0.01968 -0.00434
C24B 1 1.783636 -0.612385 -0.268679 11.00000 0.05689 0.02974 =
0.05354 -0.00292 -0.01260 -0.00437
AFIX 43
H24B 2 1.796824 -0.666489 -0.264845 11.00000 -1.20000
AFIX 0
C25B 1 1.738255 -0.569673 -0.314373 11.00000 0.03971 0.03309 =
0.04281 -0.00521 -0.00701 -0.00752
C26B 1 1.725357 -0.491341 -0.317616 11.00000 0.04220 0.03047 =
0.03769 0.00003 -0.00951 -0.00225
C27B 1 1.857207 -0.627303 -0.179126 11.00000 0.10572 0.03451 =
0.05765 0.00505 -0.03798 -0.00529
C28B 1 1.978402 -0.604916 -0.173110 11.00000 0.14108 0.08736 =
0.14803 0.03622 -0.10890 -0.03017
AFIX 137
H28J 2 2.043442 -0.615998 -0.203747 11.00000 -1.50000
H28K 2 2.007782 -0.634155 -0.140864 11.00000 -1.50000
H28L 2 1.961854 -0.550211 -0.170853 11.00000 -1.50000
AFIX 0
C29B 1 1.755877 -0.610291 -0.130973 11.00000 0.17123 0.06326 =
0.05310 -0.00170 -0.03101 -0.00069
AFIX 137
H29J 2 1.733217 -0.555031 -0.130542 11.00000 -1.50000
H29K 2 1.788872 -0.635662 -0.098608 11.00000 -1.50000
H29L 2 1.680796 -0.629312 -0.133003 11.00000 -1.50000
AFIX 0
C30B 1 1.884899 -0.713185 -0.180673 11.00000 0.13181 0.04338 =
0.07218 0.00936 -0.04399 0.00315
AFIX 137
H30J 2 1.807116 -0.729118 -0.182917 11.00000 -1.50000
H30K 2 1.916859 -0.740535 -0.148492 11.00000 -1.50000
H30L 2 1.948489 -0.725000 -0.211605 11.00000 -1.50000
AFIX 0
C31B 1 1.704995 -0.606546 -0.356624 11.00000 0.04728 0.03087 =
0.04908 -0.00710 -0.00644 -0.00669
C32B 1 1.784395 -0.586576 -0.410711 11.00000 0.07919 0.06406 =
0.05483 -0.02202 0.00284 -0.02309
AFIX 137
H32G 2 1.770019 -0.530974 -0.420696 11.00000 -1.50000
H32H 2 1.759772 -0.609593 -0.437206 11.00000 -1.50000
H32I 2 1.874101 -0.606408 -0.408772 11.00000 -1.50000
AFIX 0
C33B 1 1.727978 -0.693946 -0.343628 11.00000 0.08769 0.03688 =
0.07195 -0.01520 -0.02846 -0.00695
AFIX 137
H33G 2 1.817384 -0.713980 -0.341165 11.00000 -1.50000
H33H 2 1.705277 -0.714963 -0.371583 11.00000 -1.50000
H33I 2 1.675951 -0.708717 -0.309834 11.00000 -1.50000
AFIX 0
C34B 1 1.564832 -0.577904 -0.360909 11.00000 0.05482 0.06184 =
0.07147 -0.01994 -0.01446 -0.00633
AFIX 137
H34G 2 1.513047 -0.593451 -0.327233 11.00000 -1.50000
H34H 2 1.544490 -0.599879 -0.388961 11.00000 -1.50000
H34I 2 1.547349 -0.522071 -0.369273 11.00000 -1.50000
AFIX 0
HKLF 4
REM mo_RomanTA63b_0ma_a.res in P-1
REM R1 = 0.0601 for 7866 Fo > 4sig(Fo) and 0.1472 for all 15649 data
REM 1220 parameters refined using 1380 restraints
END
WGHT 0.0675 0.0000
REM Highest difference peak 0.225, deepest hole -0.313, 1-sigma level 0.046
Q1 1 0.9814 0.1801 0.3542 11.00000 0.05 0.23
Q2 1 1.1165 0.2197 0.0659 11.00000 0.05 0.22
Q3 1 1.1997 -0.0028 -0.2408 11.00000 0.05 0.21
Q4 1 0.9997 0.0384 -0.1570 11.00000 0.05 0.20
Q5 1 1.1148 0.0563 0.4111 11.00000 0.05 0.20
Q6 1 1.0161 0.0290 -0.1682 11.00000 0.05 0.20
Q7 1 0.8843 0.1331 0.2685 11.00000 0.05 0.18
Q8 1 1.1563 0.1567 0.3734 11.00000 0.05 0.17
Q9 1 1.2164 -0.6887 0.0002 11.00000 0.05 0.17
Q10 1 1.0370 -0.2979 -0.0377 11.00000 0.05 0.17
Q11 1 1.8605 -0.5203 -0.4635 11.00000 0.05 0.17
Q12 1 1.6471 -0.3663 -0.3013 11.00000 0.05 0.16
Q13 1 1.4982 -0.6314 -0.0114 11.00000 0.05 0.16
Q14 1 1.0984 -0.6381 0.0279 11.00000 0.05 0.16
Q15 1 1.8619 -0.4927 -0.1396 11.00000 0.05 0.16
Q16 1 1.3750 -0.6329 0.0263 11.00000 0.05 0.16
Q17 1 1.4956 -0.6495 -0.4179 11.00000 0.05 0.16
Q18 1 1.1459 -0.0761 0.2516 11.00000 0.05 0.16
Q19 1 1.5653 -0.6229 -0.0729 11.00000 0.05 0.16
Q20 1 1.9858 -0.6358 -0.1274 11.00000 0.05 0.16
Q21 1 1.2595 -0.0149 -0.2624 11.00000 0.05 0.16
Q22 1 1.6021 -0.2977 -0.2725 11.00000 0.05 0.16
Q23 1 1.3708 -0.1696 -0.0815 11.00000 0.05 0.15
Q24 1 1.0115 0.4341 0.3563 11.00000 0.05 0.15
Q25 1 1.4396 -0.3516 -0.0871 11.00000 0.05 0.15
Q26 1 1.4678 -0.6190 -0.0070 11.00000 0.05 0.15
Q27 1 1.2186 -0.0727 -0.3182 11.00000 0.05 0.15
Q28 1 0.8486 0.1965 0.5631 11.00000 0.05 0.15
Q29 1 1.2157 -0.3526 -0.2482 11.00000 0.05 0.15
Q30 1 1.2845 -0.3283 -0.1583 11.00000 0.05 0.15
Q31 1 1.1551 0.4523 0.4069 11.00000 0.05 0.15
Q32 1 1.1192 0.0972 0.2187 11.00000 0.05 0.15
Q33 1 1.5990 -0.5035 -0.4277 11.00000 0.05 0.15
Q34 1 1.1294 -0.0638 0.0021 11.00000 0.05 0.15
;
_shelx_res_checksum 23713
_shelx_hkl_file
;
1 1 0 211.38 4.90
1 1 0 215.08 5.00
1 1 0 183.78 5.00
-1 -1 0 221.48 5.20
-1 -1 0 217.88 5.00
-1 -1 0 214.78 4.90
2 2 0 6288.77 104.09
2 2 0 6387.66 103.99
-2 -2 0 6245.88 103.89
-2 -2 0 6421.26 104.19
-2 -2 0 6263.97 104.69
3 3 0 4966.80 83.99
-3 -3 0 4927.31 83.69
-3 -3 0 4971.00 84.89
4 4 0 908.51 20.30
-4 -4 0 895.71 21.10
-4 -4 0 894.91 20.20
5 5 0 14.50 4.10
-5 -5 0 11.60 3.70
6 6 0 25.90 5.60
-6 -6 0 32.80 6.00
-6 -6 0 28.70 6.10
7 7 0 5.60 4.90
-7 -7 0 -0.80 4.60
-7 -7 0 -2.60 5.90
-8 -8 0 23.00 6.50
-8 -8 0 16.40 7.60
-9 -9 0 25.50 7.80
-9 -9 0 19.10 6.80
-10 -10 0 -4.50 6.50
-10 -10 0 0.40 5.20
-11 -11 0 5.70 5.80
-11 -10 0 5.70 5.50
-10 -9 0 7.90 7.30
-10 -9 0 -0.10 5.00
-9 -8 0 36.00 7.80
-9 -8 0 31.20 7.80
-8 -7 0 11.10 6.10
-8 -7 0 21.70 7.00
-7 -6 0 20.80 6.60
-7 -6 0 22.60 5.60
-6 -5 0 408.86 15.20
6 5 0 429.96 14.90
-5 -4 0 -1.60 3.00
-5 -4 0 -2.00 3.70
5 4 0 -0.10 3.50
-4 -3 0 9.70 3.50
-4 -3 0 10.10 3.70
4 3 0 8.20 3.60
-3 -2 0 3188.48 54.69
-3 -2 0 3166.48 56.49
3 2 0 3223.38 55.39
3 2 0 3197.98 55.69
-2 -1 0 398.36 9.70
-2 -1 0 395.36 7.20
-2 -1 0 397.86 8.60
2 1 0 407.56 7.30
2 1 0 406.66 9.50
2 1 0 407.26 9.00
-1 0 0 80.09 2.60
-1 0 0 77.49 2.10
1 0 0 78.69 2.50
1 0 0 80.29 2.40
1 0 0 78.59 2.10
1 2 0 374.26 8.20
1 2 0 357.96 7.50
1 2 0 363.16 7.10
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-11 -8 -9 -4.60 4.90
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11 8 9 -2.80 4.60
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9 6 9 63.59 9.00
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6 3 9 43.70 6.00
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5 2 9 8.60 2.50
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4 1 9 0.10 1.70
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2 -1 9 12.10 3.90
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0 -3 9 156.18 8.70
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-8 -11 9 2.50 4.50
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-11 -7 -9 11.70 6.90
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11 7 9 10.90 6.90
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6 2 9 23.00 5.40
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9 4 9 34.30 6.30
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8 3 9 2.30 3.70
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2 -3 9 26.60 3.00
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1 -4 9 38.50 5.60
1 -4 9 34.00 5.20
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0 -5 9 73.19 7.20
0 -5 9 75.19 6.80
1 6 -9 28.30 3.30
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5 -1 9 64.69 5.70
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3 -3 9 432.76 11.00
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2 -4 9 660.23 18.80
2 -4 9 666.83 13.30
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1 -5 9 23.70 2.10
1 -5 9 22.50 5.70
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4 -3 9 67.09 5.20
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11 6 1 0.0560 -0.0186
11 6 2 -0.0097 -0.0003
11 6 3 0.6354 0.0091
11 6 4 -0.1599 -0.0060
11 6 5 0.8044 0.0058
11 6 6 -1.2658 0.0004
11 6 7 -0.4544 -0.0017
11 6 8 1.2748 0.0023
11 6 9 0.6148 0.0014
11 6 10 -2.0009 0.0013
11 6 11 -1.0506 -0.0008
11 6 12 2.4992 0.0041
11 6 13 -1.5311 -0.0010
11 6 14 -0.6202 -0.0014
11 6 15 1.4343 0.0022
11 6 16 -1.0356 -0.0013
11 6 17 0.7504 0.0043
11 6 18 0.0632 -0.0033
11 6 19 -0.7119 -0.0015
11 6 20 1.2940 0.0075
11 7 0 -0.7663 0.0124
11 7 1 1.0621 0.0045
11 7 2 -1.0817 -0.0150
11 7 3 0.6402 0.0039
11 7 4 1.0501 0.0001
11 7 5 0.1905 -0.0015
11 7 6 -0.2188 0.0021
11 7 7 -0.6189 -0.0024
11 7 8 0.1088 -0.0014
11 7 9 0.6088 -0.0005
11 7 10 0.7477 0.0025
11 7 11 -2.6543 -0.0018
11 7 12 0.2334 0.0014
11 7 13 1.4555 0.0033
11 7 14 -1.7754 -0.0027
11 7 15 1.1774 0.0014
11 7 16 0.0111 -0.0011
11 7 17 -0.5651 0.0020
11 7 18 1.2510 0.0031
11 7 19 -0.7198 -0.0061
11 7 20 -0.3632 0.0041
11 8 0 -0.6736 -0.0059
11 8 1 0.6249 0.0117
11 8 2 0.0940 -0.0029
11 8 3 -1.5303 -0.0054
11 8 4 1.4466 0.0007
11 8 5 1.1360 0.0003
11 8 6 -0.1175 0.0028
11 8 7 -0.1404 -0.0019
11 8 8 0.5116 -0.0001
11 8 9 -0.3635 -0.0020
11 8 10 1.3625 0.0007
11 8 11 0.2417 0.0013
11 8 12 -2.5853 -0.0020
11 8 13 1.1033 0.0036
11 8 14 -0.7130 -0.0008
11 8 15 -0.7202 -0.0000
11 8 16 1.2997 0.0009
11 8 17 -1.2880 -0.0027
11 8 18 0.3874 0.0054
11 8 19 1.1216 -0.0009
11 9 0 0.3285 -0.0064
11 9 1 -0.4343 0.0015
11 9 2 1.0629 0.0031
11 9 3 -1.6749 -0.0026
11 9 4 -1.0328 -0.0025
11 9 5 1.4515 -0.0048
11 9 6 0.1383 0.0046
11 9 7 -0.5282 -0.0008
11 9 8 0.5599 -0.0039
11 9 9 0.0767 0.0003
11 9 10 -0.2595 -0.0030
11 9 11 2.2815 0.0009
11 9 12 -0.5979 -0.0018
11 9 13 -0.7691 0.0013
11 9 14 0.8011 0.0016
11 9 15 -1.5965 -0.0023
11 9 16 0.8996 0.0040
11 9 17 0.1059 -0.0014
11 9 18 -1.7608 0.0002
11 9 19 0.4174 0.0071
11 10 0 -0.5784 -0.0006
11 10 1 -0.2532 0.0009
11 10 2 1.0942 0.0042
11 10 3 0.3320 -0.0008
11 10 4 -2.0673 0.0038
11 10 5 0.3374 -0.0049
11 10 6 0.5966 -0.0010
11 10 7 -0.7034 0.0074
11 10 8 0.0465 -0.0054
11 10 9 0.3303 -0.0015
11 10 10 -1.0358 -0.0006
11 10 11 0.3553 -0.0023
11 10 12 1.3938 -0.0023
11 10 13 -0.8096 -0.0033
11 10 14 0.6380 0.0021
11 10 15 -0.4514 -0.0047
11 10 16 -0.5990 -0.0020
11 10 17 1.8555 0.0024
11 10 18 -0.4508 -0.0042
11 11 0 -0.9444 -0.0010
11 11 1 -1.3669 -0.0031
11 11 2 0.1408 0.0055
11 11 3 1.5761 -0.0007
11 11 4 -1.0611 0.0018
11 11 5 -0.9438 0.0037
11 11 6 0.9288 -0.0066
11 11 7 -0.7170 0.0075
11 11 8 -0.0098 0.0041
11 11 9 0.8391 -0.0049
11 11 10 -0.3185 0.0024
11 11 11 -0.7016 0.0008
11 11 12 0.6051 0.0009
11 11 13 0.1843 -0.0031
11 11 14 -0.1483 0.0005
11 11 15 0.2786 0.0013
11 11 16 -1.4836 -0.0061
11 11 17 0.2512 -0.0001
11 12 0 1.3785 0.0028
11 12 1 -0.9621 -0.0053
11 12 2 -1.4131 -0.0000
11 12 3 1.0292 0.0035
11 12 4 0.7402 -0.0028
11 12 5 -1.5648 0.0051
11 12 6 0.4402 -0.0035
11 12 7 -0.3632 -0.0019
11 12 8 -1.4338 0.0098
11 12 9 0.9526 -0.0029
11 12 10 0.2040 -0.0020
11 12 11 -0.4012 0.0019
11 12 12 0.0190 0.0012
11 12 13 0.2654 0.0013
11 12 14 0.2795 -0.0025
11 12 15 0.6593 0.0028
11 12 16 -0.2355 -0.0000
11 13 0 1.3317 0.0030
11 13 1 1.2400 0.0005
11 13 2 -0.8312 -0.0053
11 13 3 -0.5148 0.0023
11 13 4 1.5209 -0.0015
11 13 5 0.0215 0.0019
11 13 6 -0.2732 0.0025
11 13 7 1.0952 -0.0067
11 13 8 -1.6823 0.0070
11 13 9 -0.3732 0.0056
11 13 10 0.8850 -0.0037
11 13 11 -0.6150 0.0026
11 13 12 -0.0076 0.0007
11 13 13 -0.4265 0.0022
11 13 14 -0.1767 0.0012
11 13 15 0.4574 -0.0017
11 14 3 -0.6556 -0.0020
11 14 4 -0.1658 -0.0016
11 14 5 0.9101 -0.0033
11 14 6 -0.2380 0.0046
11 14 7 1.0023 -0.0060
11 14 8 0.2430 -0.0038
11 14 9 -1.5258 0.0084
11 14 10 0.9875 -0.0022
11 14 11 0.2095 -0.0008
11 14 12 0.0794 0.0042
12 -2 1 0.4761 0.0062
12 -2 2 1.0663 0.0066
12 -2 3 -1.8986 -0.0114
12 -2 4 0.4241 0.0041
12 -2 5 1.0070 0.0030
12 -2 6 -2.1432 -0.0044
12 -2 7 0.0831 0.0032
12 -2 8 1.9286 -0.0013
12 -1 0 -0.1484 0.0016
12 -1 1 -1.7625 -0.0043
12 -1 2 1.9694 0.0084
12 -1 3 -0.0204 0.0013
12 -1 4 -2.2845 -0.0076
12 -1 5 2.1311 0.0032
12 -1 6 0.1957 0.0002
12 -1 7 -2.1719 -0.0023
12 -1 8 1.8660 -0.0003
12 -1 9 1.1017 0.0001
12 -1 10 -1.5524 0.0008
12 0 0 1.5463 0.0015
12 0 1 -1.4479 0.0002
12 0 2 -0.8748 0.0012
12 0 3 2.4601 0.0064
12 0 4 -2.0544 0.0028
12 0 5 -1.3502 -0.0024
12 0 6 2.0170 0.0028
12 0 7 -1.5757 0.0036
12 0 8 -0.6518 -0.0019
12 0 9 2.2685 -0.0013
12 0 10 -0.7179 0.0019
12 0 11 -0.2852 -0.0020
12 0 12 0.7734 -0.0030
12 1 0 0.5417 0.0017
12 1 1 1.3180 -0.0065
12 1 2 -1.8888 0.0014
12 1 3 1.1861 -0.0018
12 1 4 1.4971 0.0011
12 1 5 -2.0221 0.0035
12 1 6 0.3258 -0.0042
12 1 7 0.2071 0.0036
12 1 8 -1.5832 0.0051
12 1 9 1.2824 -0.0023
12 1 10 0.1694 0.0025
12 1 11 -1.6288 0.0030
12 1 12 1.3933 -0.0021
12 1 13 -0.3984 -0.0002
12 2 0 -1.1045 0.0127
12 2 1 1.0093 -0.0026
12 2 2 -0.3065 -0.0057
12 2 3 -0.9624 0.0056
12 2 4 1.3279 -0.0058
12 2 5 0.0009 0.0016
12 2 6 -0.1291 0.0014
12 2 7 0.2140 -0.0063
12 2 8 -1.2938 0.0038
12 2 9 0.9303 0.0002
12 2 10 1.9475 -0.0029
12 2 11 -2.1491 0.0029
12 2 12 -0.0909 -0.0001
12 2 13 1.8669 -0.0008
12 2 14 -1.7375 0.0019
12 3 0 -0.2034 -0.0049
12 3 1 -0.0834 0.0143
12 3 2 0.2932 -0.0093
12 3 3 -0.6111 -0.0005
12 3 4 0.2922 0.0050
12 3 5 -0.4894 -0.0057
12 3 6 0.1365 0.0046
12 3 7 0.8829 -0.0003
12 3 8 -2.0497 -0.0016
12 3 9 -1.3470 0.0035
12 3 10 3.2146 -0.0017
12 3 11 0.2938 0.0003
12 3 12 -2.8310 0.0004
12 3 13 2.1734 -0.0019
12 3 14 0.8455 0.0009
12 3 15 -1.5749 0.0016
12 4 0 0.5715 -0.0187
12 4 1 0.0995 0.0050
12 4 2 0.3971 0.0093
12 4 3 -0.7263 -0.0112
12 4 4 0.9151 0.0023
12 4 5 0.1023 -0.0003
12 4 6 -1.2023 -0.0042
12 4 7 1.8402 0.0015
12 4 8 0.2821 -0.0015
12 4 9 -3.6636 0.0007
12 4 10 0.0158 -0.0003
12 4 11 3.6194 0.0003
12 4 12 -2.2051 0.0014
12 4 13 -1.7563 -0.0021
12 4 14 2.8413 -0.0004
12 4 15 -0.4796 0.0016
12 5 0 0.2525 0.0010
12 5 1 0.0141 -0.0133
12 5 2 0.8713 0.0116
12 5 3 -0.5152 0.0048
12 5 4 -0.5711 -0.0050
12 5 5 1.5511 0.0035
12 5 6 -1.1319 0.0002
12 5 7 -0.1456 -0.0010
12 5 8 2.5019 -0.0004
12 5 9 -0.6687 0.0012
12 5 10 -3.6070 -0.0011
12 5 11 1.6828 -0.0016
12 5 12 2.5772 0.0024
12 5 13 -3.4241 -0.0014
12 5 14 -0.0760 -0.0026
12 5 15 1.6994 0.0011
12 6 0 -0.6261 0.0090
12 6 1 0.0975 -0.0076
12 6 2 0.1257 -0.0074
12 6 3 1.0562 0.0072
12 6 4 -1.0154 0.0008
12 6 5 0.3894 -0.0022
12 6 6 0.5010 0.0004
12 6 7 -1.0622 0.0020
12 6 8 0.5662 -0.0004
12 6 9 1.8487 0.0016
12 6 10 -1.0429 0.0026
12 6 11 -3.0596 -0.0021
12 6 12 2.6467 0.0023
12 6 13 1.0129 0.0023
12 6 14 -2.7689 -0.0024
12 6 15 0.8615 -0.0007
12 7 0 -0.9761 0.0030
12 7 1 0.0894 0.0021
12 7 2 -0.3231 -0.0053
12 7 3 0.2798 -0.0022
12 7 4 0.6930 0.0014
12 7 5 -0.2681 0.0015
12 7 6 0.2870 -0.0039
12 7 7 0.0018 -0.0028
12 7 8 0.1648 0.0009
12 7 9 -0.0447 -0.0016
12 7 10 1.8403 0.0017
12 7 11 -1.2495 -0.0017
12 7 12 -2.4951 -0.0011
12 7 13 2.5659 0.0032
12 7 14 -0.1679 -0.0008
12 7 15 -1.2753 -0.0018
12 8 0 0.3117 0.0034
12 8 1 -0.8818 0.0003
12 8 2 0.5046 -0.0029
12 8 3 -0.9208 0.0019
12 8 4 -0.0627 -0.0018
12 8 5 0.7182 0.0011
12 8 6 0.0453 0.0049
12 8 7 -0.7663 -0.0052
12 8 8 1.0884 -0.0020
12 8 9 0.1994 0.0013
12 8 10 -0.5182 0.0011
12 8 11 2.6805 -0.0005
12 8 12 -1.6116 -0.0034
12 8 13 -1.6615 0.0025
12 8 14 1.7423 0.0006
12 8 15 -0.3985 -0.0014
12 9 0 1.0206 0.0020
12 9 1 -0.8728 0.0072
12 9 2 0.1181 -0.0072
12 9 3 0.4067 -0.0023
12 9 4 -1.5494 0.0045
12 9 5 -0.1280 -0.0060
12 9 6 0.9771 0.0032
12 9 7 -0.9641 0.0035
12 9 8 -0.9132 -0.0073
12 9 9 1.9027 -0.0020
12 9 10 -1.2653 0.0028
12 9 11 0.1123 0.0018
12 9 12 2.8950 -0.0051
12 9 13 -1.6962 -0.0006
12 9 14 -0.8049 0.0031
12 10 1 0.2570 0.0105
12 10 2 -0.8645 0.0061
12 10 3 1.2887 -0.0095
12 10 4 -0.1693 0.0050
12 10 5 -1.5078 0.0034
12 10 6 0.4930 -0.0049
12 10 7 0.6933 0.0075
12 10 8 -1.6462 0.0009
12 10 9 0.1480 -0.0074
12 10 10 1.2308 -0.0006
12 10 11 -2.3036 0.0055
12 10 12 0.9276 -0.0016
12 10 13 2.0117 -0.0070
12 11 4 1.3597 -0.0072
12 11 5 -0.8456 0.0078
12 11 6 -0.7878 -0.0012
12 11 7 0.5980 -0.0000
12 11 8 0.0945 0.0091
12 11 9 -1.0825 -0.0013
12 11 10 0.9234 -0.0052
0 0 0 0.0 0.0
;
_shelx_fab_checksum 40809
#######################################################################
#
# 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_rom205_sq
_database_code_depnum_ccdc_archive 'CCDC 2122221'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record
;
2021-11-15 deposited with the CCDC. 2022-04-27 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/6
_shelx_SHELXL_version_number 2016/6
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C68 H88 N4 O4 P2'
_chemical_formula_sum 'C68 H88 N4 O4 P2'
_chemical_formula_weight 1087.36
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system orthorhombic
_space_group_IT_number 60
_space_group_name_H-M_alt 'P b c n'
_space_group_name_Hall '-P 2n 2ab'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
_cell_length_a 49.285(2)
_cell_length_b 13.0502(6)
_cell_length_c 22.4161(11)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 14417.5(12)
_cell_formula_units_Z 8
_cell_measurement_temperature 110(2)
_cell_measurement_reflns_used 155807
_cell_measurement_theta_min 1.614
_cell_measurement_theta_max 28.453
_exptl_crystal_description plate
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.002
_exptl_crystal_F_000 4688
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.258
_exptl_crystal_size_mid 0.158
_exptl_crystal_size_min 0.050
_exptl_absorpt_coefficient_mu 0.104
_shelx_estimated_absorpt_T_min 0.974
_shelx_estimated_absorpt_T_max 0.995
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.980
_exptl_absorpt_correction_T_max 0.995
_exptl_absorpt_process_details 'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 110(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source 'ImuS micro focus'
_diffrn_measurement_device_type 'ApexDuo, Bruker-AXS'
_diffrn_measurement_method '0.4 deg. \f and \w scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number 155807
_diffrn_reflns_av_unetI/netI 0.0459
_diffrn_reflns_av_R_equivalents 0.0769
_diffrn_reflns_limit_h_min -66
_diffrn_reflns_limit_h_max 63
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_theta_min 1.614
_diffrn_reflns_theta_max 28.453
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 18163
_reflns_number_gt 12938
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
The structure contains additional molecules of disordered n-hexaane
solvent and traces of acetonitrile and DCM, which could not be modelled by
discrete atoms. Their contribution was subtracted from the diffraction
pattern by the Squeeze technique, using the PLATON software (Spek, 2009).
The T-butyl fragment also reveals partial disorder.
;
_computing_data_collection 'Apex3, Bruker-AXS'
_computing_cell_refinement 'Saint, Bruker-AXS'
_computing_data_reduction 'Saint, Bruker-AXS'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+11.3078P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary diffmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 18163
_refine_ls_number_parameters 758
_refine_ls_number_restraints 79
_refine_ls_R_factor_all 0.0866
_refine_ls_R_factor_gt 0.0613
_refine_ls_wR_factor_ref 0.1648
_refine_ls_wR_factor_gt 0.1518
_refine_ls_goodness_of_fit_ref 1.043
_refine_ls_restrained_S_all 1.057
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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
P1 P 0.33876(2) 0.42113(4) 0.49603(2) 0.02029(11) Uani 1 1 d . . . . .
P2 P 0.37203(2) 0.30553(4) 0.49514(2) 0.02637(12) Uani 1 1 d . . . . .
O3 O 0.31602(3) 0.38702(10) 0.44511(5) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.27280(4) 0.29736(15) 0.43182(8) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.29437(4) 0.33088(14) 0.46631(8) 0.0238(4) Uani 1 1 d . . . . .
C6 C 0.25329(4) 0.23919(16) 0.46229(9) 0.0298(4) Uani 1 1 d . . . . .
H6 H 0.238015 0.215158 0.440546 0.036 Uiso 1 1 calc R U . . .
C7 C 0.25505(4) 0.21463(15) 0.52276(9) 0.0282(4) Uani 1 1 d . . . . .
C8 C 0.27677(4) 0.25328(15) 0.55576(9) 0.0272(4) Uani 1 1 d . . . . .
H8 H 0.278424 0.238008 0.597039 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29587(4) 0.31417(14) 0.52759(8) 0.0223(4) Uani 1 1 d . . . . .
N10 N 0.31821(3) 0.36755(12) 0.55079(7) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.32101(4) 0.40884(14) 0.60806(8) 0.0207(4) Uani 1 1 d . . . . .
C12 C 0.30696(4) 0.38390(15) 0.65972(8) 0.0245(4) Uani 1 1 d . . . . .
H12 H 0.294334 0.328890 0.660030 0.029 Uiso 1 1 calc R U . . .
C13 C 0.31175(4) 0.44116(16) 0.71115(8) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.302167 0.425154 0.746732 0.033 Uiso 1 1 calc R U . . .
C14 C 0.33017(4) 0.52067(16) 0.71118(8) 0.0281(4) Uani 1 1 d . . . . .
H14 H 0.333066 0.558852 0.746696 0.034 Uiso 1 1 calc R U . . .
C15 C 0.34458(4) 0.54569(15) 0.65975(8) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.357228 0.600615 0.659872 0.030 Uiso 1 1 calc R U . . .
C16 C 0.34012(4) 0.48882(14) 0.60827(8) 0.0209(4) Uani 1 1 d . . . . .
N17 N 0.35135(3) 0.50169(12) 0.55128(7) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.36658(4) 0.58451(15) 0.52886(8) 0.0234(4) Uani 1 1 d . . . . .
C19 C 0.38285(4) 0.65565(17) 0.55717(9) 0.0296(4) Uani 1 1 d . . . . .
H19 H 0.385098 0.653824 0.599245 0.036 Uiso 1 1 calc R U . . .
C20 C 0.39597(4) 0.73042(18) 0.52302(9) 0.0334(5) Uani 1 1 d . . . . .
C21 C 0.39163(4) 0.73239(17) 0.46158(9) 0.0321(5) Uani 1 1 d . . . . .
H21 H 0.400262 0.784621 0.438973 0.039 Uiso 1 1 calc R U . . .
C22 C 0.37531(4) 0.66198(16) 0.43137(8) 0.0257(4) Uani 1 1 d . . . . .
C23 C 0.36409(4) 0.58578(15) 0.46690(8) 0.0230(4) Uani 1 1 d . . . . .
O24 O 0.34872(3) 0.50592(10) 0.44520(5) 0.0225(3) Uani 1 1 d . . . . .
C25 C 0.27031(5) 0.32371(16) 0.36531(9) 0.0315(5) Uani 1 1 d . . . . .
C26 C 0.24506(5) 0.2758(2) 0.33732(10) 0.0476(7) Uani 1 1 d . . . . .
H26A H 0.244184 0.294152 0.294975 0.071 Uiso 1 1 calc R U . . .
H26B H 0.228834 0.301372 0.357745 0.071 Uiso 1 1 calc R U . . .
H26C H 0.245951 0.201070 0.341291 0.071 Uiso 1 1 calc R U . . .
C27 C 0.29522(5) 0.28398(19) 0.33108(9) 0.0396(5) Uani 1 1 d . . . . .
H27A H 0.293308 0.300491 0.288637 0.059 Uiso 1 1 calc R U . . .
H27B H 0.296596 0.209540 0.335975 0.059 Uiso 1 1 calc R U . . .
H27C H 0.311645 0.316599 0.346804 0.059 Uiso 1 1 calc R U . . .
C28 C 0.26843(5) 0.44062(17) 0.35834(10) 0.0392(5) Uani 1 1 d . . . . .
H28A H 0.265941 0.457831 0.316134 0.059 Uiso 1 1 calc R U . . .
H28B H 0.285177 0.472272 0.373032 0.059 Uiso 1 1 calc R U . . .
H28C H 0.252967 0.466333 0.381393 0.059 Uiso 1 1 calc R U . . .
C29 C 0.23454(5) 0.14489(16) 0.55435(10) 0.0344(5) Uani 1 1 d . . . . .
C30 C 0.21092(5) 0.11558(18) 0.51369(10) 0.0399(5) Uani 1 1 d . . . . .
H30A H 0.202095 0.177850 0.498841 0.060 Uiso 1 1 calc R U . . .
H30B H 0.197766 0.074648 0.536210 0.060 Uiso 1 1 calc R U . . .
H30C H 0.217742 0.075427 0.479926 0.060 Uiso 1 1 calc R U . . .
C31 C 0.22276(6) 0.2007(2) 0.60898(11) 0.0494(7) Uani 1 1 d . . . . .
H31A H 0.213991 0.264380 0.596097 0.074 Uiso 1 1 calc R U . . .
H31B H 0.237407 0.216699 0.637033 0.074 Uiso 1 1 calc R U . . .
H31C H 0.209363 0.156603 0.628599 0.074 Uiso 1 1 calc R U . . .
C32 C 0.24873(6) 0.04667(19) 0.57439(13) 0.0511(7) Uani 1 1 d . . . . .
H32A H 0.254525 0.007640 0.539279 0.077 Uiso 1 1 calc R U . . .
H32B H 0.236153 0.005202 0.598128 0.077 Uiso 1 1 calc R U . . .
H32C H 0.264623 0.064166 0.598617 0.077 Uiso 1 1 calc R U . . .
C33 C 0.41466(6) 0.8076(2) 0.55479(10) 0.0472(7) Uani 1 1 d . . . . .
C34 C 0.39783(6) 0.8703(2) 0.59958(11) 0.0531(7) Uani 1 1 d . . . . .
H34A H 0.383540 0.907559 0.578278 0.080 Uiso 1 1 calc R U . . .
H34B H 0.409662 0.919303 0.620128 0.080 Uiso 1 1 calc R U . . .
H34C H 0.389583 0.824109 0.628874 0.080 Uiso 1 1 calc R U . . .
C35 C 0.43731(6) 0.7503(3) 0.58681(11) 0.0593(8) Uani 1 1 d . . . . .
H35A H 0.448010 0.711550 0.557666 0.089 Uiso 1 1 calc R U . . .
H35B H 0.429434 0.702989 0.616010 0.089 Uiso 1 1 calc R U . . .
H35C H 0.449073 0.799508 0.607357 0.089 Uiso 1 1 calc R U . . .
C36 C 0.42810(7) 0.8822(3) 0.51072(12) 0.0733(11) Uani 1 1 d . . . . .
H36A H 0.437224 0.843317 0.479157 0.110 Uiso 1 1 calc R U . . .
H36B H 0.441434 0.924403 0.531909 0.110 Uiso 1 1 calc R U . . .
H36C H 0.414217 0.926524 0.492992 0.110 Uiso 1 1 calc R U . . .
C37 C 0.36914(4) 0.66814(16) 0.36452(8) 0.0284(4) Uani 1 1 d . . . . .
C38 C 0.38428(5) 0.75735(18) 0.33516(9) 0.0396(6) Uani 1 1 d . . . . .
H38A H 0.379376 0.761062 0.292851 0.059 Uiso 1 1 calc R U . . .
H38B H 0.403880 0.746496 0.338920 0.059 Uiso 1 1 calc R U . . .
H38C H 0.379267 0.821600 0.354937 0.059 Uiso 1 1 calc R U . . .
C39 C 0.37769(5) 0.56904(16) 0.33300(9) 0.0318(5) Uani 1 1 d . . . . .
H39A H 0.373961 0.574957 0.290196 0.048 Uiso 1 1 calc R U . . .
H39B H 0.367434 0.511277 0.349496 0.048 Uiso 1 1 calc R U . . .
H39C H 0.397138 0.557519 0.339155 0.048 Uiso 1 1 calc R U . . .
C40 C 0.33854(5) 0.68583(17) 0.35605(9) 0.0335(5) Uani 1 1 d . . . . .
H40A H 0.334363 0.689186 0.313350 0.050 Uiso 1 1 calc R U . . .
H40B H 0.333304 0.750402 0.375167 0.050 Uiso 1 1 calc R U . . .
H40C H 0.328444 0.629165 0.374231 0.050 Uiso 1 1 calc R U . . .
O41 O 0.35524(3) 0.19675(11) 0.48410(6) 0.0314(3) Uani 1 1 d . . . . .
C42 C 0.34816(5) 0.14393(16) 0.53512(9) 0.0319(5) Uani 1 1 d . . . . .
C43 C 0.33421(5) 0.05218(16) 0.53475(9) 0.0378(5) Uani 1 1 d . . . . .
C44 C 0.32807(6) 0.01285(17) 0.59132(10) 0.0429(6) Uani 1 1 d . . . . .
H44 H 0.318248 -0.049649 0.593699 0.051 Uiso 1 1 calc R U . . .
C45 C 0.33567(6) 0.06092(17) 0.64426(10) 0.0418(6) Uani 1 1 d . . . . .
C46 C 0.35103(5) 0.15014(16) 0.64182(9) 0.0363(5) Uani 1 1 d . . . . .
H46 H 0.356880 0.182695 0.677476 0.044 Uiso 1 1 calc R U . . .
C47 C 0.35768(5) 0.19091(16) 0.58673(9) 0.0306(5) Uani 1 1 d . . . . .
N48 N 0.37326(4) 0.27670(14) 0.57064(7) 0.0285(4) Uani 1 1 d . . . . .
C49 C 0.39175(4) 0.33394(17) 0.60402(9) 0.0290(4) Uani 1 1 d . . . . .
C50 C 0.39554(5) 0.33673(19) 0.66532(9) 0.0365(5) Uani 1 1 d . . . . .
H50 H 0.384616 0.295787 0.690844 0.044 Uiso 1 1 calc R U . . .
C51 C 0.41546(5) 0.4000(2) 0.68894(10) 0.0434(6) Uani 1 1 d . . . . .
H51 H 0.418264 0.401478 0.730860 0.052 Uiso 1 1 calc R U . . .
C52 C 0.43124(5) 0.4607(2) 0.65250(10) 0.0423(6) Uani 1 1 d . . . . .
H52 H 0.444743 0.503756 0.669456 0.051 Uiso 1 1 calc R U . . .
C53 C 0.42747(4) 0.4593(2) 0.59097(9) 0.0372(5) Uani 1 1 d . . . . .
H53 H 0.438372 0.500865 0.565740 0.045 Uiso 1 1 calc R U . . .
C54 C 0.40768(4) 0.39677(18) 0.56713(8) 0.0312(5) Uani 1 1 d . . . . .
N55 N 0.40002(3) 0.38351(15) 0.50733(7) 0.0308(4) Uani 1 1 d . . . . .
C56 C 0.41486(4) 0.40569(19) 0.45514(8) 0.0331(5) Uani 1 1 d . . . . .
C57 C 0.43658(4) 0.4707(2) 0.44572(9) 0.0405(6) Uani 1 1 d . . . . .
H57 H 0.443298 0.512536 0.477079 0.049 Uiso 1 1 calc R U . . .
C58 C 0.44854(5) 0.4736(2) 0.38885(10) 0.0469(7) Uani 1 1 d . U . . .
C59 C 0.43849(5) 0.4082(2) 0.34477(10) 0.0455(6) Uani 1 1 d . . . . .
H59 H 0.447218 0.408377 0.306985 0.055 Uiso 1 1 calc R U . . .
C60 C 0.41630(5) 0.3422(2) 0.35280(9) 0.0365(5) Uani 1 1 d . . . . .
C61 C 0.40433(4) 0.34738(18) 0.40875(9) 0.0321(5) Uani 1 1 d . . . . .
O62 O 0.38198(3) 0.29128(12) 0.42515(6) 0.0309(3) Uani 1 1 d . . . . .
C63 C 0.32707(6) -0.00348(16) 0.47621(10) 0.0413(6) Uani 1 1 d . . . . .
C64 C 0.35289(6) -0.02390(19) 0.44071(11) 0.0511(7) Uani 1 1 d . . . . .
H64A H 0.348190 -0.055709 0.402477 0.077 Uiso 1 1 calc R U . . .
H64B H 0.364710 -0.070065 0.463369 0.077 Uiso 1 1 calc R U . . .
H64C H 0.362362 0.040936 0.433466 0.077 Uiso 1 1 calc R U . . .
C65 C 0.31338(7) -0.10702(18) 0.48838(11) 0.0553(8) Uani 1 1 d . . . . .
H65A H 0.309274 -0.140890 0.450422 0.083 Uiso 1 1 calc R U . . .
H65B H 0.296510 -0.095932 0.510624 0.083 Uiso 1 1 calc R U . . .
H65C H 0.325603 -0.150352 0.511884 0.083 Uiso 1 1 calc R U . . .
C66 C 0.30771(6) 0.06291(18) 0.43918(11) 0.0475(6) Uani 1 1 d . . . . .
H66A H 0.316817 0.126950 0.428188 0.071 Uiso 1 1 calc R U . . .
H66B H 0.291469 0.078404 0.462718 0.071 Uiso 1 1 calc R U . . .
H66C H 0.302484 0.025818 0.402942 0.071 Uiso 1 1 calc R U . . .
C67 C 0.32761(7) 0.01718(18) 0.70571(10) 0.0539(8) Uani 1 1 d . U . . .
C68 C 0.30905(8) 0.0946(2) 0.73726(13) 0.0724(10) Uani 1 1 d . U . . .
H68A H 0.318513 0.160325 0.741175 0.109 Uiso 1 1 calc R U . . .
H68B H 0.304307 0.068768 0.776955 0.109 Uiso 1 1 calc R U . . .
H68C H 0.292469 0.104228 0.713763 0.109 Uiso 1 1 calc R U . . .
C69 C 0.31238(10) -0.0846(2) 0.70041(13) 0.0859(13) Uani 1 1 d . U . . .
H69A H 0.295943 -0.074723 0.676501 0.129 Uiso 1 1 calc R U . . .
H69B H 0.307376 -0.108917 0.740286 0.129 Uiso 1 1 calc R U . . .
H69C H 0.324079 -0.135436 0.681042 0.129 Uiso 1 1 calc R U . . .
C70 C 0.35327(8) -0.0017(2) 0.74249(12) 0.0721(10) Uani 1 1 d . U . . .
H70A H 0.365212 -0.049113 0.721005 0.108 Uiso 1 1 calc R U . . .
H70B H 0.348303 -0.031588 0.781094 0.108 Uiso 1 1 calc R U . . .
H70C H 0.362745 0.063351 0.748942 0.108 Uiso 1 1 calc R U . . .
C71 C 0.40591(5) 0.2684(2) 0.30489(9) 0.0413(6) Uani 1 1 d . . . . .
C72 C 0.40758(7) 0.1579(2) 0.32878(11) 0.0571(8) Uani 1 1 d . . . . .
H72A H 0.401016 0.110264 0.298228 0.086 Uiso 1 1 calc R U . . .
H72B H 0.396331 0.151620 0.364644 0.086 Uiso 1 1 calc R U . . .
H72C H 0.426460 0.141539 0.338675 0.086 Uiso 1 1 calc R U . . .
C73 C 0.42313(7) 0.2743(3) 0.24789(11) 0.0656(9) Uani 1 1 d . . . . .
H73A H 0.416451 0.224150 0.218864 0.098 Uiso 1 1 calc R U . . .
H73B H 0.442109 0.259211 0.257563 0.098 Uiso 1 1 calc R U . . .
H73C H 0.421830 0.343309 0.230886 0.098 Uiso 1 1 calc R U . . .
C74 C 0.37661(5) 0.2941(2) 0.28832(11) 0.0461(6) Uani 1 1 d . . . . .
H74A H 0.375647 0.364722 0.273643 0.069 Uiso 1 1 calc R U . . .
H74B H 0.365024 0.286841 0.323599 0.069 Uiso 1 1 calc R U . . .
H74C H 0.370366 0.247116 0.257086 0.069 Uiso 1 1 calc R U . . .
C75 C 0.47228(5) 0.5476(3) 0.37775(11) 0.0622(9) Uani 1 1 d . U . . .
C76A C 0.48308(12) 0.5429(6) 0.3138(2) 0.0712(17) Uani 0.679(7) 1 d . U P A 1
H76A H 0.468320 0.557767 0.285852 0.107 Uiso 0.679(7) 1 calc R U P A 1
H76B H 0.490289 0.474272 0.305880 0.107 Uiso 0.679(7) 1 calc R U P A 1
H76C H 0.497554 0.593684 0.308843 0.107 Uiso 0.679(7) 1 calc R U P A 1
C77A C 0.49499(9) 0.5305(5) 0.4205(2) 0.0743(18) Uani 0.679(7) 1 d . U P A 1
H77A H 0.500279 0.458135 0.419773 0.111 Uiso 0.679(7) 1 calc R U P A 1
H77B H 0.489089 0.549120 0.460831 0.111 Uiso 0.679(7) 1 calc R U P A 1
H77C H 0.510524 0.573031 0.409042 0.111 Uiso 0.679(7) 1 calc R U P A 1
C78A C 0.46202(11) 0.6626(4) 0.3880(3) 0.0749(17) Uani 0.679(7) 1 d . U P A 1
H78A H 0.477137 0.710185 0.381616 0.112 Uiso 0.679(7) 1 calc R U P A 1
H78B H 0.455224 0.669969 0.428813 0.112 Uiso 0.679(7) 1 calc R U P A 1
H78C H 0.447425 0.678141 0.359675 0.112 Uiso 0.679(7) 1 calc R U P A 1
C76B C 0.4989(3) 0.4675(13) 0.3807(8) 0.108(5) Uani 0.321(7) 1 d . U P A 2
H76D H 0.515719 0.506635 0.376669 0.162 Uiso 0.321(7) 1 calc R U P A 2
H76E H 0.497547 0.417580 0.348164 0.162 Uiso 0.321(7) 1 calc R U P A 2
H76F H 0.498823 0.431352 0.419049 0.162 Uiso 0.321(7) 1 calc R U P A 2
C77B C 0.4754(3) 0.6227(10) 0.4249(5) 0.077(4) Uani 0.321(7) 1 d . U P A 2
H77D H 0.489107 0.673239 0.413272 0.115 Uiso 0.321(7) 1 calc R U P A 2
H77E H 0.481133 0.588261 0.461664 0.115 Uiso 0.321(7) 1 calc R U P A 2
H77F H 0.458023 0.657380 0.431732 0.115 Uiso 0.321(7) 1 calc R U P A 2
C78B C 0.4702(3) 0.5958(11) 0.3187(5) 0.076(3) Uani 0.321(7) 1 d . U P A 2
H78D H 0.469015 0.542565 0.287979 0.114 Uiso 0.321(7) 1 calc R U P A 2
H78E H 0.486334 0.638098 0.311505 0.114 Uiso 0.321(7) 1 calc R U P A 2
H78F H 0.453967 0.638966 0.317176 0.114 Uiso 0.321(7) 1 calc R U P A 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
P1 0.0246(2) 0.0253(2) 0.0110(2) -0.00134(17) 0.00125(18) -0.00086(18)
P2 0.0323(3) 0.0355(3) 0.0113(2) -0.00042(19) 0.00045(19) 0.0065(2)
O3 0.0278(7) 0.0295(7) 0.0135(6) -0.0002(5) -0.0002(5) -0.0055(6)
C5 0.0355(11) 0.0282(10) 0.0175(9) -0.0022(7) -0.0001(8) -0.0059(8)
C4 0.0301(10) 0.0240(9) 0.0173(9) -0.0001(7) 0.0026(8) -0.0029(8)
C6 0.0358(11) 0.0317(10) 0.0221(10) -0.0018(8) -0.0015(8) -0.0111(9)
C7 0.0382(12) 0.0251(9) 0.0214(9) -0.0027(7) 0.0043(8) -0.0074(8)
C8 0.0400(12) 0.0248(9) 0.0169(9) -0.0005(7) 0.0030(8) -0.0062(8)
C9 0.0292(10) 0.0227(9) 0.0151(8) -0.0035(7) 0.0013(7) -0.0017(7)
N10 0.0276(8) 0.0240(8) 0.0125(7) -0.0007(6) 0.0026(6) -0.0013(6)
C11 0.0233(9) 0.0254(9) 0.0133(8) -0.0007(7) -0.0002(7) 0.0036(7)
C12 0.0286(10) 0.0288(9) 0.0162(9) 0.0020(7) 0.0004(7) -0.0010(8)
C13 0.0303(10) 0.0375(11) 0.0140(9) 0.0008(8) 0.0032(8) 0.0002(8)
C14 0.0297(10) 0.0396(11) 0.0150(9) -0.0045(8) 0.0002(8) 0.0013(9)
C15 0.0253(10) 0.0322(10) 0.0167(9) -0.0027(7) 0.0002(7) -0.0025(8)
C16 0.0222(9) 0.0276(9) 0.0129(8) 0.0002(7) 0.0004(7) 0.0028(7)
N17 0.0242(8) 0.0298(8) 0.0118(7) -0.0025(6) 0.0019(6) -0.0021(7)
C18 0.0227(9) 0.0333(10) 0.0143(9) 0.0003(7) 0.0024(7) -0.0026(8)
C19 0.0314(11) 0.0436(12) 0.0139(9) -0.0015(8) -0.0002(8) -0.0096(9)
C20 0.0340(11) 0.0472(12) 0.0190(10) -0.0008(9) 0.0002(8) -0.0172(10)
C21 0.0361(11) 0.0424(12) 0.0178(9) 0.0011(8) 0.0020(8) -0.0155(9)
C22 0.0291(10) 0.0347(10) 0.0133(8) -0.0013(7) 0.0009(7) -0.0056(8)
C23 0.0234(9) 0.0317(10) 0.0140(8) -0.0030(7) -0.0006(7) -0.0042(8)
O24 0.0283(7) 0.0269(7) 0.0122(6) -0.0010(5) -0.0003(5) -0.0063(5)
C25 0.0395(12) 0.0358(11) 0.0192(10) 0.0017(8) -0.0044(8) -0.0122(9)
C26 0.0513(15) 0.0639(16) 0.0276(12) 0.0082(11) -0.0128(11) -0.0246(13)
C27 0.0525(15) 0.0495(13) 0.0168(10) -0.0033(9) 0.0005(9) -0.0072(11)
C28 0.0508(14) 0.0391(12) 0.0276(11) 0.0068(9) -0.0070(10) -0.0068(10)
C29 0.0430(13) 0.0333(11) 0.0269(11) -0.0003(9) 0.0032(9) -0.0157(9)
C30 0.0463(14) 0.0411(12) 0.0322(12) -0.0012(10) 0.0054(10) -0.0204(11)
C31 0.0570(16) 0.0587(16) 0.0326(13) -0.0095(11) 0.0160(12) -0.0294(13)
C32 0.0584(16) 0.0410(13) 0.0538(16) 0.0171(12) 0.0020(13) -0.0183(12)
C33 0.0583(16) 0.0623(16) 0.0210(11) -0.0024(10) -0.0003(11) -0.0363(13)
C34 0.077(2) 0.0525(15) 0.0293(13) -0.0093(11) -0.0051(12) -0.0328(14)
C35 0.0467(15) 0.102(2) 0.0290(13) -0.0068(14) -0.0062(11) -0.0373(16)
C36 0.094(2) 0.093(2) 0.0321(14) 0.0012(14) -0.0052(15) -0.070(2)
C37 0.0369(11) 0.0348(10) 0.0137(9) 0.0019(8) 0.0005(8) -0.0062(9)
C38 0.0571(15) 0.0454(13) 0.0163(10) 0.0025(9) 0.0029(10) -0.0162(11)
C39 0.0420(12) 0.0386(11) 0.0148(9) -0.0014(8) 0.0018(8) -0.0032(9)
C40 0.0424(13) 0.0368(11) 0.0212(10) 0.0000(8) -0.0057(9) -0.0018(10)
O41 0.0498(9) 0.0300(7) 0.0144(6) -0.0002(5) 0.0003(6) 0.0050(6)
C42 0.0509(13) 0.0295(10) 0.0154(9) 0.0028(8) 0.0033(9) 0.0105(9)
C43 0.0675(16) 0.0258(10) 0.0202(10) -0.0018(8) 0.0027(10) 0.0073(10)
C44 0.0790(18) 0.0270(10) 0.0226(11) 0.0006(8) 0.0046(11) 0.0009(11)
C45 0.0764(18) 0.0300(11) 0.0190(10) 0.0029(8) 0.0036(11) 0.0063(11)
C46 0.0602(15) 0.0318(11) 0.0168(10) -0.0008(8) 0.0002(10) 0.0085(10)
C47 0.0422(12) 0.0315(10) 0.0182(9) 0.0010(8) 0.0000(9) 0.0105(9)
N48 0.0344(9) 0.0385(9) 0.0126(7) 0.0003(7) 0.0000(7) 0.0074(8)
C49 0.0263(10) 0.0439(12) 0.0169(9) -0.0003(8) -0.0013(8) 0.0085(9)
C50 0.0368(12) 0.0577(14) 0.0150(9) 0.0025(9) -0.0007(8) 0.0067(11)
C51 0.0398(13) 0.0765(18) 0.0139(10) -0.0031(10) -0.0047(9) 0.0056(12)
C52 0.0316(12) 0.0748(17) 0.0205(10) -0.0060(11) -0.0041(9) 0.0008(11)
C53 0.0270(11) 0.0658(15) 0.0188(10) -0.0015(10) 0.0011(8) -0.0001(10)
C54 0.0271(10) 0.0542(13) 0.0123(9) -0.0019(8) 0.0007(8) 0.0083(9)
N55 0.0278(9) 0.0530(11) 0.0115(8) -0.0010(7) 0.0000(6) 0.0039(8)
C56 0.0287(11) 0.0587(14) 0.0120(9) 0.0005(9) 0.0012(8) 0.0078(10)
C57 0.0260(11) 0.0781(18) 0.0175(10) -0.0021(10) 0.0016(8) -0.0007(11)
C58 0.0254(11) 0.094(2) 0.0209(11) 0.0000(12) 0.0024(9) -0.0005(12)
C59 0.0307(12) 0.088(2) 0.0177(10) 0.0002(11) 0.0060(9) 0.0078(12)
C60 0.0317(12) 0.0625(15) 0.0154(9) -0.0017(9) 0.0007(8) 0.0147(10)
C61 0.0274(11) 0.0517(13) 0.0172(9) -0.0002(9) 0.0007(8) 0.0086(9)
O62 0.0348(8) 0.0451(8) 0.0127(6) -0.0023(6) 0.0029(6) 0.0055(7)
C63 0.0785(18) 0.0246(10) 0.0208(10) -0.0029(8) 0.0028(11) 0.0026(11)
C64 0.090(2) 0.0351(13) 0.0286(12) -0.0082(10) 0.0060(13) 0.0099(13)
C65 0.104(2) 0.0316(12) 0.0303(13) -0.0054(10) 0.0024(14) -0.0045(13)
C66 0.080(2) 0.0358(12) 0.0265(12) -0.0056(9) -0.0073(12) -0.0003(12)
C67 0.108(2) 0.0321(12) 0.0212(11) 0.0018(9) 0.0075(13) -0.0061(13)
C68 0.125(3) 0.0555(17) 0.0370(15) 0.0007(13) 0.0328(17) -0.0092(18)
C69 0.175(4) 0.0522(17) 0.0301(14) 0.0074(12) 0.0141(19) -0.035(2)
C70 0.137(3) 0.0532(16) 0.0265(13) 0.0106(12) -0.0060(16) 0.0005(19)
C71 0.0440(13) 0.0654(16) 0.0144(10) -0.0060(10) 0.0017(9) 0.0135(12)
C72 0.078(2) 0.0632(17) 0.0301(13) -0.0079(12) -0.0054(13) 0.0303(15)
C73 0.073(2) 0.101(2) 0.0232(12) -0.0158(14) 0.0131(13) 0.0029(18)
C74 0.0505(15) 0.0601(16) 0.0276(12) -0.0108(11) -0.0103(11) 0.0138(12)
C75 0.0319(13) 0.129(3) 0.0260(12) 0.0034(15) 0.0054(10) -0.0176(15)
C76A 0.059(3) 0.120(5) 0.035(2) 0.003(3) 0.016(2) -0.016(3)
C77A 0.039(2) 0.132(5) 0.052(3) 0.013(3) -0.005(2) -0.017(3)
C78A 0.051(3) 0.099(4) 0.075(4) 0.004(3) 0.014(2) -0.022(2)
C76B 0.058(6) 0.133(8) 0.133(9) -0.014(7) 0.006(6) -0.003(5)
C77B 0.072(6) 0.093(6) 0.066(5) 0.003(5) 0.016(5) -0.026(5)
C78B 0.079(7) 0.094(7) 0.056(5) 0.003(5) 0.002(5) -0.039(5)
_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
P1 O3 1.6603(13) . ?
P1 O24 1.6623(13) . ?
P1 N10 1.7384(16) . ?
P1 N17 1.7391(16) . ?
P1 P2 2.2282(7) . ?
P2 O62 1.6545(14) . ?
P2 O41 1.6615(16) . ?
P2 N48 1.7348(16) . ?
P2 N55 1.7359(19) . ?
O3 C4 1.379(2) . ?
C5 C4 1.385(3) . ?
C5 C6 1.403(3) . ?
C5 C25 1.535(3) . ?
C4 C9 1.393(3) . ?
C6 C7 1.396(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C29 1.534(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 N10 1.403(2) . ?
N10 C11 1.399(2) . ?
C11 C12 1.388(3) . ?
C11 C16 1.406(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 N17 1.402(2) . ?
N17 C18 1.409(2) . ?
C18 C19 1.381(3) . ?
C18 C23 1.394(3) . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C33 1.539(3) . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 C37 1.531(3) . ?
C23 O24 1.377(2) . ?
C25 C26 1.528(3) . ?
C25 C28 1.537(3) . ?
C25 C27 1.538(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(3) . ?
C29 C32 1.528(3) . ?
C29 C31 1.539(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.523(4) . ?
C33 C36 1.538(3) . ?
C33 C34 1.538(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.531(3) . ?
C37 C39 1.533(3) . ?
C37 C40 1.538(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O41 C42 1.380(2) . ?
C42 C43 1.381(3) . ?
C42 C47 1.391(3) . ?
C43 C44 1.401(3) . ?
C43 C63 1.541(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(3) . ?
C45 C67 1.543(3) . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 N48 1.405(3) . ?
N48 C49 1.396(3) . ?
C49 C50 1.387(3) . ?
C49 C54 1.405(3) . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(3) . ?
C53 H53 0.9500 . ?
C54 N55 1.403(2) . ?
N55 C56 1.410(3) . ?
C56 C57 1.382(3) . ?
C56 C61 1.389(3) . ?
C57 C58 1.405(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.396(4) . ?
C58 C75 1.537(4) . ?
C59 C60 1.404(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(3) . ?
C60 C71 1.530(3) . ?
C61 O62 1.373(3) . ?
C63 C64 1.524(4) . ?
C63 C66 1.533(3) . ?
C63 C65 1.535(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C70 1.530(5) . ?
C67 C69 1.531(4) . ?
C67 C68 1.536(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C74 1.528(3) . ?
C71 C73 1.536(3) . ?
C71 C72 1.541(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C77B 1.450(12) . ?
C75 C78B 1.469(12) . ?
C75 C77A 1.490(5) . ?
C75 C76A 1.530(5) . ?
C75 C78A 1.600(7) . ?
C75 C76B 1.677(14) . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 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
O3 P1 O24 84.64(6) . . ?
O3 P1 N10 89.11(7) . . ?
O24 P1 N10 157.48(8) . . ?
O3 P1 N17 153.19(8) . . ?
O24 P1 N17 88.87(7) . . ?
N10 P1 N17 87.02(7) . . ?
O3 P1 P2 108.00(5) . . ?
O24 P1 P2 103.14(5) . . ?
N10 P1 P2 99.36(6) . . ?
N17 P1 P2 98.80(6) . . ?
O62 P2 O41 84.86(7) . . ?
O62 P2 N48 152.94(8) . . ?
O41 P2 N48 88.70(8) . . ?
O62 P2 N55 88.82(8) . . ?
O41 P2 N55 156.92(9) . . ?
N48 P2 N55 86.90(8) . . ?
O62 P2 P1 107.62(6) . . ?
O41 P2 P1 102.32(6) . . ?
N48 P2 P1 99.43(6) . . ?
N55 P2 P1 100.75(7) . . ?
C4 O3 P1 115.33(11) . . ?
C4 C5 C6 115.16(18) . . ?
C4 C5 C25 122.18(17) . . ?
C6 C5 C25 122.66(18) . . ?
O3 C4 C5 124.70(17) . . ?
O3 C4 C9 112.46(16) . . ?
C5 C4 C9 122.80(18) . . ?
C7 C6 C5 123.68(19) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 C6 118.67(18) . . ?
C8 C7 C29 118.38(18) . . ?
C6 C7 C29 122.94(18) . . ?
C9 C8 C7 119.15(18) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C4 120.25(18) . . ?
C8 C9 N10 130.51(17) . . ?
C4 C9 N10 109.24(16) . . ?
C11 N10 C9 127.50(16) . . ?
C11 N10 P1 115.82(12) . . ?
C9 N10 P1 113.28(12) . . ?
C12 C11 N10 128.76(17) . . ?
C12 C11 C16 120.37(17) . . ?
N10 C11 C16 110.80(15) . . ?
C11 C12 C13 118.68(18) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 121.01(18) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.79(18) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.78(18) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 N17 129.06(17) . . ?
C15 C16 C11 120.35(17) . . ?
N17 C16 C11 110.51(16) . . ?
C16 N17 C18 128.85(16) . . ?
C16 N17 P1 115.82(12) . . ?
C18 N17 P1 113.57(12) . . ?
C19 C18 C23 120.05(18) . . ?
C19 C18 N17 131.39(17) . . ?
C23 C18 N17 108.51(16) . . ?
C18 C19 C20 119.08(18) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 118.85(19) . . ?
C21 C20 C33 122.47(19) . . ?
C19 C20 C33 118.68(18) . . ?
C20 C21 C22 123.75(19) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 114.98(17) . . ?
C23 C22 C37 121.31(17) . . ?
C21 C22 C37 123.68(18) . . ?
O24 C23 C22 123.94(16) . . ?
O24 C23 C18 113.03(16) . . ?
C22 C23 C18 122.99(17) . . ?
C23 O24 P1 115.10(11) . . ?
C26 C25 C5 111.85(17) . . ?
C26 C25 C28 108.4(2) . . ?
C5 C25 C28 109.03(17) . . ?
C26 C25 C27 107.91(19) . . ?
C5 C25 C27 110.22(18) . . ?
C28 C25 C27 109.41(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C32 108.32(19) . . ?
C30 C29 C7 112.05(18) . . ?
C32 C29 C7 109.4(2) . . ?
C30 C29 C31 107.8(2) . . ?
C32 C29 C31 109.6(2) . . ?
C7 C29 C31 109.60(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 107.3(2) . . ?
C35 C33 C34 110.4(2) . . ?
C36 C33 C34 108.3(2) . . ?
C35 C33 C20 109.6(2) . . ?
C36 C33 C20 112.03(19) . . ?
C34 C33 C20 109.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C37 C38 111.33(17) . . ?
C22 C37 C39 110.63(17) . . ?
C38 C37 C39 108.03(17) . . ?
C22 C37 C40 108.88(16) . . ?
C38 C37 C40 108.10(18) . . ?
C39 C37 C40 109.84(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 O41 P2 115.42(13) . . ?
O41 C42 C43 123.65(19) . . ?
O41 C42 C47 112.57(19) . . ?
C43 C42 C47 123.72(19) . . ?
C42 C43 C44 114.8(2) . . ?
C42 C43 C63 121.85(19) . . ?
C44 C43 C63 123.3(2) . . ?
C45 C44 C43 123.2(2) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 C67 119.0(2) . . ?
C44 C45 C67 121.6(2) . . ?
C47 C46 C45 119.1(2) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C42 119.5(2) . . ?
C46 C47 N48 131.7(2) . . ?
C42 C47 N48 108.80(17) . . ?
C49 N48 C47 130.24(17) . . ?
C49 N48 P2 115.45(14) . . ?
C47 N48 P2 113.84(14) . . ?
C50 C49 N48 129.3(2) . . ?
C50 C49 C54 119.5(2) . . ?
N48 C49 C54 111.22(17) . . ?
C49 C50 C51 119.3(2) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 120.3(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.1(2) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 N55 129.3(2) . . ?
C53 C54 C49 120.84(18) . . ?
N55 C54 C49 109.87(19) . . ?
C54 N55 C56 128.89(18) . . ?
C54 N55 P2 115.87(14) . . ?
C56 N55 P2 113.71(14) . . ?
C57 C56 C61 120.72(19) . . ?
C57 C56 N55 130.9(2) . . ?
C61 C56 N55 108.4(2) . . ?
C56 C57 C58 118.7(2) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C59 C58 C57 118.5(2) . . ?
C59 C58 C75 122.7(2) . . ?
C57 C58 C75 118.9(2) . . ?
C58 C59 C60 124.1(2) . . ?
C58 C59 H59 117.9 . . ?
C60 C59 H59 117.9 . . ?
C61 C60 C59 114.6(2) . . ?
C61 C60 C71 121.5(2) . . ?
C59 C60 C71 123.82(19) . . ?
O62 C61 C60 123.8(2) . . ?
O62 C61 C56 113.04(17) . . ?
C60 C61 C56 123.0(2) . . ?
C61 O62 P2 115.58(13) . . ?
C64 C63 C66 109.6(2) . . ?
C64 C63 C65 107.8(2) . . ?
C66 C63 C65 108.7(2) . . ?
C64 C63 C43 109.6(2) . . ?
C66 C63 C43 109.70(18) . . ?
C65 C63 C43 111.35(19) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C70 C67 C69 107.9(3) . . ?
C70 C67 C68 110.5(2) . . ?
C69 C67 C68 108.4(3) . . ?
C70 C67 C45 109.1(3) . . ?
C69 C67 C45 112.2(2) . . ?
C68 C67 C45 108.7(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C74 C71 C60 110.42(19) . . ?
C74 C71 C73 108.0(2) . . ?
C60 C71 C73 111.6(2) . . ?
C74 C71 C72 109.9(2) . . ?
C60 C71 C72 109.08(19) . . ?
C73 C71 C72 107.8(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77B C75 C78B 112.0(8) . . ?
C77A C75 C76A 109.6(3) . . ?
C77B C75 C58 112.8(5) . . ?
C78B C75 C58 111.3(5) . . ?
C77A C75 C58 111.9(3) . . ?
C76A C75 C58 113.0(3) . . ?
C77A C75 C78A 106.6(4) . . ?
C76A C75 C78A 106.3(4) . . ?
C58 C75 C78A 109.0(3) . . ?
C77B C75 C76B 108.1(8) . . ?
C78B C75 C76B 110.9(9) . . ?
C58 C75 C76B 101.3(6) . . ?
C75 C76A H76A 109.5 . . ?
C75 C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75 C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C75 C77A H77A 109.5 . . ?
C75 C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C75 C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C75 C78A H78A 109.5 . . ?
C75 C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C75 C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C75 C76B H76D 109.5 . . ?
C75 C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75 C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C75 C77B H77D 109.5 . . ?
C75 C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C75 C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C75 C78B H78D 109.5 . . ?
C75 C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C75 C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
_refine_diff_density_max 0.483
_refine_diff_density_min -0.466
_refine_diff_density_rms 0.054
_shelx_res_file
;
TITL rom205_0m_a.res in Pbcn
rom205_sq.res
created by SHELXL-2016/6 at 09:41:18 on 12-Aug-2021
REM Old TITL rom205_0m in Pbcm
REM SHELXT solution in Pbcn
REM R1 0.262, Rweak 0.011, Alpha 0.060, Orientation a'=c, b'=a, c'=b
REM Formula found by SHELXT: C68 N4 O4 P2
CELL 0.71073 49.2848 13.0502 22.4161 90.000 90.000 90.000
ZERR 8.000 0.0024 0.0006 0.0011 0.000 0.000 0.000
LATT 1
SYMM 1/2-X, 1/2-Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H N O P
UNIT 544 704 32 32 16
LIST 4
TEMP -163.000
SIZE 0.05 0.158 0.258
DELU C58 C75
DELU C75 > LAST
ISOR 0.01 0.01 C75 > LAST
ISOR 0.01 0.01 C67 > C70
ACTA
OMIT 4 0 0
OMIT 2 0 0
OMIT 9 3 6
OMIT 2 4 1
OMIT 1 10 10
OMIT 22 10 3
OMIT 8 6 4
OMIT 8 0 0
OMIT 18 6 0
OMIT 3 1 0
OMIT 6 0 0
OMIT 22 0 0
L.S. 10 0 138
BOND $H
FMAP 2
PLAN 20
ABIN
WGHT 0.064400 11.307800
FVAR 0.10052 0.67891
P1 5 0.338758 0.421126 0.496026 11.00000 0.02458 0.02534 =
0.01095 -0.00134 0.00125 -0.00086
P2 5 0.372030 0.305528 0.495145 11.00000 0.03229 0.03554 =
0.01128 -0.00042 0.00045 0.00645
O3 4 0.316021 0.387016 0.445108 11.00000 0.02778 0.02950 =
0.01347 -0.00020 -0.00020 -0.00555
C5 1 0.272797 0.297364 0.431817 11.00000 0.03552 0.02823 =
0.01748 -0.00220 -0.00012 -0.00591
C4 1 0.294367 0.330878 0.466308 11.00000 0.03013 0.02404 =
0.01734 -0.00010 0.00263 -0.00294
C6 1 0.253288 0.239190 0.462291 11.00000 0.03576 0.03166 =
0.02206 -0.00181 -0.00150 -0.01111
AFIX 43
H6 2 0.238015 0.215158 0.440546 11.00000 -1.20000
AFIX 0
C7 1 0.255052 0.214630 0.522758 11.00000 0.03817 0.02509 =
0.02143 -0.00266 0.00432 -0.00737
C8 1 0.276769 0.253285 0.555763 11.00000 0.04002 0.02483 =
0.01688 -0.00052 0.00297 -0.00618
AFIX 43
H8 2 0.278424 0.238008 0.597039 11.00000 -1.20000
AFIX 0
C9 1 0.295866 0.314168 0.527592 11.00000 0.02917 0.02274 =
0.01506 -0.00354 0.00129 -0.00169
N10 3 0.318207 0.367547 0.550793 11.00000 0.02758 0.02399 =
0.01246 -0.00068 0.00262 -0.00126
C11 1 0.321007 0.408845 0.608058 11.00000 0.02331 0.02539 =
0.01328 -0.00070 -0.00019 0.00365
C12 1 0.306959 0.383896 0.659724 11.00000 0.02865 0.02882 =
0.01615 0.00203 0.00043 -0.00100
AFIX 43
H12 2 0.294334 0.328890 0.660030 11.00000 -1.20000
AFIX 0
C13 1 0.311745 0.441159 0.711154 11.00000 0.03028 0.03751 =
0.01395 0.00078 0.00319 0.00018
AFIX 43
H13 2 0.302167 0.425154 0.746732 11.00000 -1.20000
AFIX 0
C14 1 0.330168 0.520673 0.711179 11.00000 0.02969 0.03964 =
0.01499 -0.00451 0.00016 0.00129
AFIX 43
H14 2 0.333066 0.558852 0.746696 11.00000 -1.20000
AFIX 0
C15 1 0.344580 0.545685 0.659754 11.00000 0.02532 0.03219 =
0.01674 -0.00272 0.00017 -0.00251
AFIX 43
H15 2 0.357228 0.600615 0.659872 11.00000 -1.20000
AFIX 0
C16 1 0.340116 0.488817 0.608268 11.00000 0.02216 0.02757 =
0.01290 0.00024 0.00042 0.00283
N17 3 0.351349 0.501690 0.551282 11.00000 0.02416 0.02981 =
0.01181 -0.00245 0.00193 -0.00210
C18 1 0.366581 0.584511 0.528859 11.00000 0.02270 0.03330 =
0.01426 0.00025 0.00241 -0.00261
C19 1 0.382851 0.655653 0.557167 11.00000 0.03137 0.04364 =
0.01393 -0.00147 -0.00022 -0.00956
AFIX 43
H19 2 0.385098 0.653824 0.599245 11.00000 -1.20000
AFIX 0
C20 1 0.395972 0.730422 0.523023 11.00000 0.03402 0.04725 =
0.01899 -0.00082 0.00022 -0.01717
C21 1 0.391628 0.732389 0.461579 11.00000 0.03612 0.04236 =
0.01779 0.00111 0.00200 -0.01553
AFIX 43
H21 2 0.400262 0.784621 0.438973 11.00000 -1.20000
AFIX 0
C22 1 0.375312 0.661978 0.431365 11.00000 0.02914 0.03474 =
0.01331 -0.00128 0.00091 -0.00565
C23 1 0.364089 0.585775 0.466898 11.00000 0.02336 0.03172 =
0.01400 -0.00303 -0.00061 -0.00423
O24 4 0.348716 0.505923 0.445204 11.00000 0.02829 0.02685 =
0.01224 -0.00104 -0.00028 -0.00632
C25 1 0.270315 0.323707 0.365311 11.00000 0.03950 0.03575 =
0.01921 0.00166 -0.00441 -0.01219
C26 1 0.245056 0.275779 0.337321 11.00000 0.05126 0.06388 =
0.02761 0.00816 -0.01281 -0.02462
AFIX 137
H26A 2 0.244184 0.294152 0.294975 11.00000 -1.50000
H26B 2 0.228834 0.301372 0.357745 11.00000 -1.50000
H26C 2 0.245951 0.201070 0.341291 11.00000 -1.50000
AFIX 0
C27 1 0.295225 0.283982 0.331077 11.00000 0.05252 0.04950 =
0.01682 -0.00329 0.00050 -0.00718
AFIX 137
H27A 2 0.293308 0.300491 0.288637 11.00000 -1.50000
H27B 2 0.296596 0.209540 0.335975 11.00000 -1.50000
H27C 2 0.311645 0.316599 0.346804 11.00000 -1.50000
AFIX 0
C28 1 0.268429 0.440623 0.358336 11.00000 0.05084 0.03908 =
0.02758 0.00676 -0.00705 -0.00677
AFIX 137
H28A 2 0.265941 0.457831 0.316134 11.00000 -1.50000
H28B 2 0.285177 0.472272 0.373032 11.00000 -1.50000
H28C 2 0.252967 0.466333 0.381393 11.00000 -1.50000
AFIX 0
C29 1 0.234542 0.144889 0.554352 11.00000 0.04295 0.03329 =
0.02692 -0.00028 0.00324 -0.01575
C30 1 0.210920 0.115578 0.513690 11.00000 0.04632 0.04106 =
0.03223 -0.00120 0.00541 -0.02041
AFIX 137
H30A 2 0.202095 0.177850 0.498841 11.00000 -1.50000
H30B 2 0.197766 0.074648 0.536210 11.00000 -1.50000
H30C 2 0.217742 0.075427 0.479926 11.00000 -1.50000
AFIX 0
C31 1 0.222756 0.200710 0.608979 11.00000 0.05697 0.05871 =
0.03258 -0.00946 0.01602 -0.02939
AFIX 137
H31A 2 0.213991 0.264380 0.596097 11.00000 -1.50000
H31B 2 0.237407 0.216699 0.637033 11.00000 -1.50000
H31C 2 0.209363 0.156603 0.628599 11.00000 -1.50000
AFIX 0
C32 1 0.248733 0.046671 0.574390 11.00000 0.05840 0.04104 =
0.05383 0.01709 0.00199 -0.01834
AFIX 137
H32A 2 0.254525 0.007640 0.539279 11.00000 -1.50000
H32B 2 0.236153 0.005202 0.598128 11.00000 -1.50000
H32C 2 0.264623 0.064166 0.598617 11.00000 -1.50000
AFIX 0
C33 1 0.414657 0.807579 0.554789 11.00000 0.05834 0.06227 =
0.02098 -0.00237 -0.00029 -0.03631
C34 1 0.397834 0.870331 0.599581 11.00000 0.07741 0.05247 =
0.02934 -0.00931 -0.00510 -0.03280
AFIX 137
H34A 2 0.383540 0.907559 0.578278 11.00000 -1.50000
H34B 2 0.409662 0.919303 0.620128 11.00000 -1.50000
H34C 2 0.389583 0.824109 0.628874 11.00000 -1.50000
AFIX 0
C35 1 0.437314 0.750298 0.586811 11.00000 0.04672 0.10209 =
0.02896 -0.00681 -0.00622 -0.03733
AFIX 137
H35A 2 0.448010 0.711550 0.557666 11.00000 -1.50000
H35B 2 0.429434 0.702989 0.616010 11.00000 -1.50000
H35C 2 0.449073 0.799508 0.607357 11.00000 -1.50000
AFIX 0
C36 1 0.428102 0.882222 0.510716 11.00000 0.09431 0.09337 =
0.03210 0.00123 -0.00519 -0.06984
AFIX 137
H36A 2 0.437224 0.843317 0.479157 11.00000 -1.50000
H36B 2 0.441434 0.924403 0.531909 11.00000 -1.50000
H36C 2 0.414217 0.926524 0.492992 11.00000 -1.50000
AFIX 0
C37 1 0.369143 0.668135 0.364521 11.00000 0.03685 0.03478 =
0.01370 0.00191 0.00053 -0.00621
C38 1 0.384279 0.757354 0.335165 11.00000 0.05708 0.04538 =
0.01627 0.00252 0.00287 -0.01618
AFIX 137
H38A 2 0.379376 0.761062 0.292851 11.00000 -1.50000
H38B 2 0.403880 0.746496 0.338920 11.00000 -1.50000
H38C 2 0.379267 0.821600 0.354937 11.00000 -1.50000
AFIX 0
C39 1 0.377690 0.569039 0.333000 11.00000 0.04195 0.03858 =
0.01483 -0.00144 0.00180 -0.00319
AFIX 137
H39A 2 0.373961 0.574957 0.290196 11.00000 -1.50000
H39B 2 0.367434 0.511277 0.349496 11.00000 -1.50000
H39C 2 0.397138 0.557519 0.339155 11.00000 -1.50000
AFIX 0
C40 1 0.338539 0.685826 0.356049 11.00000 0.04237 0.03682 =
0.02121 -0.00001 -0.00572 -0.00178
AFIX 137
H40A 2 0.334363 0.689186 0.313350 11.00000 -1.50000
H40B 2 0.333304 0.750402 0.375167 11.00000 -1.50000
H40C 2 0.328444 0.629165 0.374231 11.00000 -1.50000
AFIX 0
O41 4 0.355244 0.196753 0.484105 11.00000 0.04984 0.02999 =
0.01436 -0.00022 0.00027 0.00499
C42 1 0.348161 0.143927 0.535122 11.00000 0.05086 0.02947 =
0.01541 0.00282 0.00326 0.01051
C43 1 0.334215 0.052182 0.534755 11.00000 0.06746 0.02578 =
0.02022 -0.00181 0.00266 0.00730
C44 1 0.328072 0.012849 0.591318 11.00000 0.07898 0.02699 =
0.02265 0.00058 0.00463 0.00094
AFIX 43
H44 2 0.318248 -0.049649 0.593699 11.00000 -1.20000
AFIX 0
C45 1 0.335667 0.060921 0.644257 11.00000 0.07643 0.03001 =
0.01901 0.00294 0.00363 0.00631
C46 1 0.351027 0.150142 0.641821 11.00000 0.06015 0.03181 =
0.01680 -0.00079 0.00019 0.00853
AFIX 43
H46 2 0.356880 0.182695 0.677476 11.00000 -1.20000
AFIX 0
C47 1 0.357675 0.190905 0.586729 11.00000 0.04220 0.03149 =
0.01818 0.00097 0.00004 0.01047
N48 3 0.373259 0.276696 0.570645 11.00000 0.03445 0.03847 =
0.01258 0.00028 0.00004 0.00739
C49 1 0.391748 0.333942 0.604022 11.00000 0.02628 0.04390 =
0.01686 -0.00029 -0.00125 0.00846
C50 1 0.395536 0.336729 0.665319 11.00000 0.03680 0.05775 =
0.01503 0.00251 -0.00066 0.00667
AFIX 43
H50 2 0.384616 0.295787 0.690844 11.00000 -1.20000
AFIX 0
C51 1 0.415459 0.400004 0.688940 11.00000 0.03981 0.07651 =
0.01385 -0.00312 -0.00468 0.00557
AFIX 43
H51 2 0.418264 0.401478 0.730860 11.00000 -1.20000
AFIX 0
C52 1 0.431238 0.460746 0.652499 11.00000 0.03157 0.07478 =
0.02045 -0.00597 -0.00408 0.00078
AFIX 43
H52 2 0.444743 0.503756 0.669456 11.00000 -1.20000
AFIX 0
C53 1 0.427469 0.459327 0.590972 11.00000 0.02699 0.06582 =
0.01879 -0.00153 0.00110 -0.00011
AFIX 43
H53 2 0.438372 0.500865 0.565740 11.00000 -1.20000
AFIX 0
C54 1 0.407683 0.396768 0.567133 11.00000 0.02714 0.05421 =
0.01228 -0.00187 0.00065 0.00831
N55 3 0.400020 0.383512 0.507330 11.00000 0.02782 0.05298 =
0.01145 -0.00096 -0.00002 0.00388
C56 1 0.414855 0.405693 0.455144 11.00000 0.02868 0.05871 =
0.01203 0.00054 0.00116 0.00781
C57 1 0.436581 0.470662 0.445715 11.00000 0.02596 0.07812 =
0.01753 -0.00210 0.00163 -0.00067
AFIX 43
H57 2 0.443298 0.512536 0.477079 11.00000 -1.20000
AFIX 0
C58 1 0.448540 0.473579 0.388845 11.00000 0.02541 0.09441 =
0.02088 0.00001 0.00243 -0.00052
C59 1 0.438491 0.408186 0.344773 11.00000 0.03075 0.08822 =
0.01767 0.00021 0.00603 0.00784
AFIX 43
H59 2 0.447218 0.408377 0.306985 11.00000 -1.20000
AFIX 0
C60 1 0.416300 0.342176 0.352803 11.00000 0.03171 0.06246 =
0.01543 -0.00171 0.00075 0.01472
C61 1 0.404332 0.347384 0.408754 11.00000 0.02741 0.05172 =
0.01718 -0.00022 0.00068 0.00855
O62 4 0.381983 0.291281 0.425146 11.00000 0.03477 0.04514 =
0.01268 -0.00226 0.00292 0.00555
C63 1 0.327065 -0.003479 0.476207 11.00000 0.07851 0.02460 =
0.02083 -0.00288 0.00279 0.00260
C64 1 0.352887 -0.023902 0.440711 11.00000 0.08962 0.03512 =
0.02862 -0.00821 0.00597 0.00994
AFIX 137
H64A 2 0.348190 -0.055709 0.402477 11.00000 -1.50000
H64B 2 0.364710 -0.070065 0.463369 11.00000 -1.50000
H64C 2 0.362362 0.040936 0.433466 11.00000 -1.50000
AFIX 0
C65 1 0.313376 -0.107020 0.488384 11.00000 0.10411 0.03155 =
0.03031 -0.00543 0.00235 -0.00449
AFIX 137
H65A 2 0.309274 -0.140890 0.450422 11.00000 -1.50000
H65B 2 0.296510 -0.095932 0.510624 11.00000 -1.50000
H65C 2 0.325603 -0.150352 0.511884 11.00000 -1.50000
AFIX 0
C66 1 0.307714 0.062908 0.439175 11.00000 0.08031 0.03578 =
0.02647 -0.00561 -0.00734 -0.00025
AFIX 137
H66A 2 0.316817 0.126950 0.428188 11.00000 -1.50000
H66B 2 0.291469 0.078404 0.462718 11.00000 -1.50000
H66C 2 0.302484 0.025818 0.402942 11.00000 -1.50000
AFIX 0
C67 1 0.327609 0.017185 0.705713 11.00000 0.10834 0.03207 =
0.02125 0.00185 0.00754 -0.00611
C68 1 0.309045 0.094633 0.737255 11.00000 0.12454 0.05555 =
0.03700 0.00066 0.03280 -0.00917
AFIX 137
H68A 2 0.318513 0.160325 0.741175 11.00000 -1.50000
H68B 2 0.304307 0.068768 0.776955 11.00000 -1.50000
H68C 2 0.292469 0.104228 0.713763 11.00000 -1.50000
AFIX 0
C69 1 0.312382 -0.084629 0.700408 11.00000 0.17544 0.05225 =
0.03006 0.00741 0.01410 -0.03468
AFIX 137
H69A 2 0.295943 -0.074723 0.676501 11.00000 -1.50000
H69B 2 0.307376 -0.108917 0.740286 11.00000 -1.50000
H69C 2 0.324079 -0.135436 0.681042 11.00000 -1.50000
AFIX 0
C70 1 0.353273 -0.001742 0.742494 11.00000 0.13666 0.05321 =
0.02653 0.01060 -0.00596 0.00045
AFIX 137
H70A 2 0.365212 -0.049113 0.721005 11.00000 -1.50000
H70B 2 0.348303 -0.031588 0.781094 11.00000 -1.50000
H70C 2 0.362745 0.063351 0.748942 11.00000 -1.50000
AFIX 0
C71 1 0.405915 0.268426 0.304889 11.00000 0.04401 0.06541 =
0.01443 -0.00602 0.00172 0.01347
C72 1 0.407582 0.157906 0.328783 11.00000 0.07801 0.06325 =
0.03007 -0.00787 -0.00544 0.03025
AFIX 137
H72A 2 0.401016 0.110264 0.298228 11.00000 -1.50000
H72B 2 0.396331 0.151620 0.364644 11.00000 -1.50000
H72C 2 0.426460 0.141539 0.338675 11.00000 -1.50000
AFIX 0
C73 1 0.423134 0.274306 0.247895 11.00000 0.07263 0.10093 =
0.02322 -0.01577 0.01312 0.00286
AFIX 137
H73A 2 0.416451 0.224150 0.218864 11.00000 -1.50000
H73B 2 0.442109 0.259211 0.257563 11.00000 -1.50000
H73C 2 0.421830 0.343309 0.230886 11.00000 -1.50000
AFIX 0
C74 1 0.376609 0.294077 0.288318 11.00000 0.05046 0.06008 =
0.02764 -0.01081 -0.01028 0.01381
AFIX 137
H74A 2 0.375647 0.364722 0.273643 11.00000 -1.50000
H74B 2 0.365024 0.286841 0.323599 11.00000 -1.50000
H74C 2 0.370366 0.247116 0.257086 11.00000 -1.50000
AFIX 0
C75 1 0.472278 0.547606 0.377753 11.00000 0.03194 0.12876 =
0.02601 0.00341 0.00539 -0.01758
PART 1
C76A 1 0.483081 0.542911 0.313841 21.00000 0.05912 0.12000 =
0.03461 0.00302 0.01645 -0.01608
AFIX 137
H76A 2 0.468320 0.557767 0.285852 21.00000 -1.50000
H76B 2 0.490289 0.474272 0.305880 21.00000 -1.50000
H76C 2 0.497554 0.593684 0.308843 21.00000 -1.50000
AFIX 0
C77A 1 0.494986 0.530509 0.420510 21.00000 0.03939 0.13156 =
0.05201 0.01282 -0.00482 -0.01718
AFIX 137
H77A 2 0.500279 0.458135 0.419773 21.00000 -1.50000
H77B 2 0.489089 0.549120 0.460831 21.00000 -1.50000
H77C 2 0.510524 0.573031 0.409042 21.00000 -1.50000
AFIX 0
C78A 1 0.462022 0.662619 0.387952 21.00000 0.05142 0.09884 =
0.07453 0.00441 0.01438 -0.02188
AFIX 137
H78A 2 0.477137 0.710185 0.381616 21.00000 -1.50000
H78B 2 0.455224 0.669969 0.428813 21.00000 -1.50000
H78C 2 0.447425 0.678141 0.359675 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C76B 1 0.498854 0.467463 0.380717 -21.00000 0.05786 0.13269 =
0.13261 -0.01432 0.00624 -0.00284
AFIX 137
H76D 2 0.515719 0.506635 0.376669 -21.00000 -1.50000
H76E 2 0.497547 0.417580 0.348164 -21.00000 -1.50000
H76F 2 0.498823 0.431352 0.419049 -21.00000 -1.50000
AFIX 0
C77B 1 0.475387 0.622707 0.424928 -21.00000 0.07154 0.09275 =
0.06605 0.00256 0.01623 -0.02624
AFIX 137
H77D 2 0.489107 0.673239 0.413272 -21.00000 -1.50000
H77E 2 0.481133 0.588261 0.461664 -21.00000 -1.50000
H77F 2 0.458023 0.657380 0.431732 -21.00000 -1.50000
AFIX 0
C78B 1 0.470228 0.595824 0.318684 -21.00000 0.07860 0.09450 =
0.05575 0.00320 0.00157 -0.03874
AFIX 137
H78D 2 0.469015 0.542565 0.287979 -21.00000 -1.50000
H78E 2 0.486334 0.638098 0.311505 -21.00000 -1.50000
H78F 2 0.453967 0.638966 0.317176 -21.00000 -1.50000
PART 0
AFIX 0
HKLF 4
REM rom205_0m_a.res in Pbcn
REM R1 = 0.0613 for 12938 Fo > 4sig(Fo) and 0.0866 for all 18163 data
REM 758 parameters refined using 79 restraints
END
WGHT 0.0644 11.3078
REM Highest difference peak 0.483, deepest hole -0.466, 1-sigma level 0.054
Q1 1 0.3545 0.3580 0.4799 11.00000 0.05 0.48
Q2 1 0.3546 0.3629 0.5057 11.00000 0.05 0.34
Q3 1 0.3444 0.4745 0.5215 11.00000 0.05 0.33
Q4 1 0.2455 0.1748 0.5424 11.00000 0.05 0.29
Q5 1 0.3261 0.3831 0.5215 11.00000 0.05 0.28
Q6 1 0.4960 0.5161 0.3635 11.00000 0.05 0.27
Q7 1 0.3254 0.4051 0.4698 11.00000 0.05 0.26
Q8 1 0.4072 0.7609 0.5384 11.00000 0.05 0.26
Q9 1 0.3345 0.0797 0.7603 11.00000 0.05 0.26
Q10 1 0.4426 0.8802 0.6318 11.00000 0.05 0.25
Q11 1 0.3625 0.6057 0.4997 11.00000 0.05 0.25
Q12 1 0.3684 0.1568 0.4793 11.00000 0.05 0.25
Q13 1 0.3941 0.2357 0.4235 11.00000 0.05 0.25
Q14 1 0.3391 0.5266 0.6323 11.00000 0.05 0.25
Q15 1 0.4372 0.9788 0.5417 11.00000 0.05 0.25
Q16 1 0.2234 0.1416 0.5355 11.00000 0.05 0.25
Q17 1 0.4445 0.8292 0.4822 11.00000 0.05 0.24
Q18 1 0.3835 0.2621 0.4808 11.00000 0.05 0.24
Q19 1 0.3728 0.5646 0.4975 11.00000 0.05 0.24
Q20 1 0.2885 0.3403 0.5017 11.00000 0.05 0.24
;
_shelx_res_checksum 82564
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4 -3 -9 137.19 5.60
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-10 8 1 16.10 1.50
10 8 1 16.40 1.70
10 8 1 17.90 1.60
-10 -8 1 17.20 1.40
-10 8 -1 15.90 1.50
10 -8 -1 22.00 2.10
-10 8 -1 21.90 1.90
-10 8 -1 17.30 1.60
10 8 1 18.80 1.40
-10 8 -1 17.30 1.70
10 8 1 17.80 1.30
-10 9 1 47.10 2.70
-10 -9 -1 49.80 2.80
10 9 -1 48.50 2.40
10 -9 1 45.60 3.00
10 9 -1 50.39 3.00
10 9 -1 45.70 2.60
10 9 -1 50.29 2.50
-10 9 1 47.00 2.70
-10 9 1 47.60 2.80
-10 9 1 53.59 3.10
-10 9 -1 50.69 2.70
10 -9 -1 44.10 2.90
-10 9 -1 48.40 2.80
-10 -9 1 46.10 2.70
10 9 1 51.69 2.60
10 9 1 45.90 2.60
10 9 1 51.79 3.10
-10 9 -1 50.89 2.90
-10 9 -1 50.39 2.70
10 9 1 50.79 2.50
-10 10 1 1.60 1.00
10 10 -1 1.20 0.70
10 10 -1 0.80 0.80
10 -10 1 0.70 0.80
-10 10 1 1.50 0.90
-10 10 1 2.20 1.10
-10 10 1 2.40 0.90
-10 -10 -1 1.60 0.90
10 10 -1 0.80 0.70
10 10 -1 -0.70 0.80
10 10 1 1.30 1.00
-10 10 -1 1.30 1.00
10 10 1 1.40 0.80
-10 10 -1 -1.10 0.80
10 10 1 1.50 0.70
10 10 1 0.90 0.80
10 -10 -1 0.70 1.00
-10 10 -1 1.20 0.80
-10 10 -1 0.10 0.70
10 11 -1 69.19 3.50
-10 11 1 61.09 3.50
-10 11 1 57.79 3.30
10 -11 1 62.69 3.70
10 11 -1 64.99 3.20
-10 11 1 57.79 3.50
10 11 -1 55.69 3.60
10 11 -1 63.89 3.10
-10 11 1 62.89 3.80
10 11 1 59.69 3.10
10 11 1 58.69 3.20
-10 11 -1 58.69 3.30
10 -11 -1 64.79 3.90
10 11 1 52.79 3.50
-10 11 -1 58.39 3.30
-10 11 -1 60.49 3.60
10 11 1 57.69 3.30
-10 11 -1 62.39 3.70
10 12 -1 5.70 1.40
10 -12 1 4.50 1.40
10 12 -1 2.60 1.10
-10 12 1 2.70 1.20
10 12 -1 4.20 1.00
-10 12 1 5.20 1.50
-10 12 1 7.50 1.30
-10 12 1 3.60 1.30
-10 12 -1 4.20 1.30
10 12 1 5.30 1.20
-10 12 -1 1.50 1.30
-10 12 -1 3.00 1.20
10 12 1 3.80 1.40
10 12 1 3.80 1.20
-10 12 -1 6.30 1.30
10 -12 -1 2.90 1.30
10 13 -1 4.50 1.50
-10 13 1 8.10 1.60
-10 13 1 3.30 1.60
-10 13 1 6.90 1.70
-10 13 1 5.60 1.40
10 13 -1 5.40 1.40
10 -13 1 3.90 1.50
-10 13 -1 4.10 1.40
10 13 1 5.20 1.40
-10 13 -1 4.60 1.30
-10 13 -1 5.40 1.60
-10 13 -1 7.20 1.50
10 -13 -1 4.80 1.50
10 13 1 6.60 1.60
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10 -14 1 3.20 1.60
-10 14 1 4.40 1.50
-10 14 1 2.70 1.40
10 14 -1 1.60 1.40
-10 14 1 4.50 1.70
-10 14 -1 2.20 1.10
10 14 1 5.50 1.90
10 -14 -1 3.50 1.50
-10 14 -1 3.80 1.30
-10 14 -1 4.10 1.70
-10 14 -1 1.80 1.60
10 14 1 1.40 1.30
-10 15 1 15.30 2.20
-10 15 1 10.10 2.10
-10 15 1 14.60 2.50
-10 15 1 16.50 2.30
10 15 -1 17.50 2.30
-10 15 -1 18.40 2.70
10 -15 -1 13.60 2.60
-10 15 -1 20.90 2.40
10 15 1 17.90 2.80
-10 15 -1 17.10 2.30
-10 15 -1 16.10 2.60
-10 16 1 1.90 1.40
-10 16 1 0.00 1.20
-10 16 1 2.00 1.90
10 16 -1 0.20 1.50
-10 16 1 2.20 1.80
-10 16 -1 2.20 1.40
-10 16 -1 0.10 1.60
-10 16 -1 -0.40 1.40
-10 16 -1 0.50 1.70
-10 17 1 -0.50 1.50
-10 17 1 1.20 1.90
-10 17 1 -1.30 1.90
-10 17 1 -0.70 1.40
-10 17 -1 -0.20 1.50
-10 17 -1 2.90 2.00
-10 17 -1 0.10 1.60
-10 17 -1 -0.50 2.00
10 0 -2 400.56 14.10
10 0 2 384.06 14.20
10 -1 2 265.17 9.70
10 1 -2 267.27 9.40
10 -1 -2 259.17 9.70
10 1 2 257.97 9.60
10 2 -2 23.00 0.90
10 -2 2 21.80 1.30
10 -2 -2 22.40 1.40
10 2 2 22.10 1.20
10 3 -2 20.20 1.20
-10 3 2 18.00 1.10
10 -3 2 20.30 1.30
-10 3 2 21.00 1.10
10 3 -2 20.60 0.90
-10 3 2 22.80 1.30
-10 3 2 17.80 1.10
10 3 2 19.70 1.20
-10 3 -2 22.70 1.20
-10 3 -2 20.30 1.20
10 3 2 18.90 1.30
-10 3 -2 21.00 1.20
-10 3 -2 21.10 1.10
10 -3 -2 18.70 1.30
10 -4 2 247.28 9.70
-10 4 2 251.47 9.50
-10 4 2 259.07 9.70
-10 4 2 258.77 9.50
10 4 -2 259.97 9.50
-10 4 2 252.67 9.50
10 -4 -2 254.97 9.80
10 4 2 256.07 9.50
-10 4 -2 253.67 9.60
10 4 2 257.97 9.70
-10 4 -2 249.58 9.40
-10 4 -2 247.78 9.40
-10 4 -2 255.07 9.50
10 5 -2 1.10 0.60
10 5 -2 1.30 0.40
-10 5 2 0.90 0.60
-10 5 2 2.10 0.50
-10 5 2 1.60 0.50
10 5 -2 1.70 0.60
10 -5 2 1.30 0.60
-10 5 2 1.10 0.50
-10 -5 2 1.20 0.40
10 -5 -2 1.50 0.70
10 5 2 1.40 0.60
-10 5 -2 0.80 0.50
10 5 2 1.60 0.40
-10 5 -2 2.40 0.60
10 5 2 -0.50 0.70
-10 5 -2 2.80 0.60
10 5 2 1.30 0.50
-10 5 -2 1.70 0.50
10 -6 2 0.50 0.50
10 6 -2 0.30 0.50
10 6 -2 0.20 0.40
-10 6 2 0.00 0.50
-10 6 2 -0.50 0.40
10 6 -2 0.40 0.40
-10 6 2 -0.10 0.50
10 6 -2 0.30 0.50
-10 6 2 0.20 0.50
10 6 2 0.30 0.40
-10 6 -2 -1.40 0.40
10 -6 -2 0.80 0.60
10 6 2 0.10 0.40
10 6 2 0.00 0.50
10 6 2 -1.00 0.60
-10 6 -2 0.40 0.50
-10 -6 2 -0.30 0.40
-10 6 -2 0.80 0.50
-10 6 -2 0.70 0.60
10 7 -2 15.10 1.40
10 7 -2 14.10 1.40
-10 7 2 14.50 1.50
-10 7 2 17.90 1.30
10 7 -2 15.50 1.10
-10 7 2 13.40 1.30
-10 7 2 17.70 1.40
10 7 -2 13.90 1.10
10 -7 2 14.70 1.50
10 7 2 12.90 1.20
-10 7 -2 15.30 1.20
10 7 2 14.50 1.30
-10 -7 2 14.60 1.20
-10 7 -2 15.40 1.40
-10 7 -2 18.20 1.60
10 7 2 13.80 1.10
-10 7 -2 13.70 1.30
10 7 2 18.10 1.70
10 -7 -2 17.50 1.70
10 -8 2 25.00 1.90
-10 8 2 22.40 1.70
10 8 -2 19.00 1.40
-10 8 2 26.70 2.00
-10 8 2 24.40 1.70
10 8 -2 21.50 1.60
-10 8 2 24.90 1.70
10 8 -2 25.90 1.50
10 8 -2 22.60 1.80
-10 -8 2 25.30 1.70
-10 8 -2 24.20 1.60
10 8 2 23.30 1.40
-10 8 -2 23.30 1.60
10 8 2 24.70 1.60
10 -8 -2 27.50 2.00
-10 8 -2 23.30 1.80
-10 8 -2 22.60 1.90
10 8 2 21.30 2.00
10 8 2 20.30 1.50
-10 9 2 13.90 1.50
10 -9 2 18.80 1.90
-10 9 2 15.80 1.80
-10 -9 -2 15.40 1.70
10 9 -2 18.80 1.80
-10 9 2 15.50 1.50
-10 9 2 14.90 1.60
10 9 -2 15.00 1.30
10 9 -2 16.00 1.40
10 9 -2 12.30 1.50
-10 9 -2 13.00 1.60
10 -9 -2 12.40 1.70
-10 9 -2 18.80 1.70
10 9 2 14.60 1.40
-10 -9 2 13.90 1.50
10 9 2 16.30 1.30
-10 9 -2 15.20 1.70
-10 9 -2 15.70 1.60
10 9 2 13.60 1.70
10 9 2 13.70 1.40
10 -10 2 5.20 1.30
-10 -10 -2 3.50 1.00
10 10 -2 3.90 1.10
10 10 -2 5.30 1.20
-10 10 2 5.30 1.10
-10 10 2 3.00 1.10
-10 10 2 3.20 1.00
10 10 -2 4.10 0.80
10 10 -2 4.50 0.90
-10 10 2 4.30 1.10
10 10 2 3.60 0.80
10 10 2 3.10 1.10
-10 10 -2 4.40 1.10
-10 10 -2 2.60 1.10
-10 10 -2 5.60 1.20
-10 10 -2 3.70 1.00
10 10 2 4.60 1.10
10 -10 -2 4.30 1.30
10 10 2 5.10 1.00
10 11 -2 0.80 0.70
-10 11 2 1.20 1.00
10 11 -2 0.60 1.00
-10 11 2 2.70 1.20
-10 11 2 -0.10 1.00
-10 11 2 1.40 1.00
-10 -11 -2 1.30 1.00
10 11 -2 0.00 0.70
10 -11 2 0.40 0.90
10 11 -2 0.80 0.80
10 11 2 2.00 0.80
10 -11 -2 0.50 0.90
-10 11 -2 1.70 1.10
-10 11 -2 1.90 0.90
10 11 2 0.90 0.80
10 11 2 2.60 1.10
10 11 2 2.70 1.30
-10 11 -2 0.30 1.00
-10 11 -2 1.40 1.00
10 12 -2 8.90 1.60
10 -12 2 10.70 1.70
-10 12 2 10.50 1.70
10 12 -2 9.20 1.60
-10 12 2 13.20 1.90
-10 12 2 13.20 1.70
10 12 -2 12.40 1.50
-10 12 2 10.50 1.70
-10 12 -2 13.60 2.00
-10 12 -2 14.00 1.90
10 12 2 12.80 1.70
10 -12 -2 8.20 1.70
-10 12 -2 12.00 1.70
10 12 2 8.80 1.70
-10 12 -2 11.90 1.70
10 12 2 10.80 1.60
-10 13 2 7.10 1.80
-10 13 2 2.30 1.20
10 13 -2 3.40 1.40
-10 13 2 2.20 1.10
10 -13 2 2.20 1.40
-10 13 2 3.20 1.50
-10 13 -2 3.50 1.30
10 13 2 2.80 1.60
10 -13 -2 3.20 1.40
10 13 2 2.90 1.30
-10 13 -2 1.60 1.30
-10 13 -2 2.80 1.20
-10 13 -2 1.10 1.30
10 13 2 3.90 1.30
10 14 -2 35.40 3.10
-10 14 2 33.30 2.90
-10 14 2 29.60 3.00
10 -14 2 24.50 3.00
-10 14 2 23.90 2.60
-10 14 2 25.50 2.90
-10 14 -2 29.90 2.80
-10 14 -2 30.20 3.00
10 -14 -2 25.70 3.10
10 14 2 27.20 3.20
-10 14 -2 25.50 2.50
-10 14 -2 30.90 3.10
10 15 -2 -1.90 1.40
-10 15 2 -0.20 1.50
-10 15 2 0.00 1.30
-10 15 2 0.40 1.20
-10 15 2 0.70 1.60
10 -15 -2 -0.90 1.60
-10 15 -2 1.50 1.60
-10 15 -2 -0.10 1.30
-10 15 -2 0.30 1.30
10 15 2 0.60 1.70
-10 15 -2 -1.20 1.20
-10 16 2 -1.10 1.50
-10 16 2 -0.50 1.40
-10 16 2 1.90 1.70
-10 16 2 -0.80 1.40
10 16 -2 -1.20 1.50
-10 16 -2 0.50 1.20
-10 16 -2 2.00 1.50
-10 16 -2 -0.30 1.60
-10 16 -2 0.40 1.80
10 16 2 -1.10 1.90
-10 17 2 1.80 1.70
-10 17 2 -0.70 1.50
-10 17 2 -1.90 1.90
10 17 -2 1.40 1.70
-10 17 -2 2.80 1.70
-10 17 -2 -1.80 1.70
-10 17 -2 -1.40 1.40
10 0 -3 -0.30 0.30
10 0 3 -0.20 0.30
10 -1 3 363.16 13.30
10 1 -3 376.66 13.00
10 -1 -3 362.56 13.30
10 1 3 350.26 13.20
10 -2 3 170.28 6.50
10 2 3 175.48 6.40
-10 2 -3 170.68 6.40
10 -2 -3 162.98 6.50
10 2 3 166.78 6.50
10 3 -3 131.59 5.00
-10 3 3 126.19 4.90
-10 3 3 127.29 4.90
-10 3 3 130.89 5.10
10 -3 3 122.19 5.10
-10 3 3 135.59 4.90
-10 3 -3 129.79 4.90
-10 3 -3 124.49 4.90
10 3 3 131.59 5.00
-10 -3 3 128.29 4.60
-10 3 -3 126.49 5.00
10 -3 -3 118.39 5.20
10 3 3 126.49 5.10
-10 4 3 21.70 1.30
-10 4 3 23.90 1.30
-10 4 3 22.70 1.50
10 -4 3 22.50 1.50
-10 4 3 22.50 1.30
10 4 -3 23.30 1.40
10 -4 -3 21.20 1.50
-10 4 -3 20.70 1.40
-10 4 -3 23.30 1.30
10 4 3 23.30 1.50
-10 4 -3 22.50 1.30
10 4 3 23.70 1.20
10 4 3 31.40 1.70
-10 4 -3 23.60 1.30
-10 -4 3 23.40 1.10
-10 5 3 3.70 0.60
-10 5 3 3.10 0.70
10 5 -3 3.10 0.50
-10 5 3 4.00 0.70
10 5 -3 3.90 0.70
-10 5 3 2.90 0.60
10 -5 3 2.70 0.70
10 5 3 4.00 0.60
-10 5 -3 3.30 0.60
10 -5 -3 3.30 0.80
-10 -5 3 3.30 0.50
-10 5 -3 3.40 0.70
10 5 3 2.80 0.50
10 5 3 2.30 0.60
10 5 3 0.30 0.80
-10 5 -3 2.50 0.70
-10 5 -3 2.10 0.50
-10 6 3 20.30 1.40
10 6 -3 19.10 1.50
-10 6 3 20.30 1.30
10 6 -3 17.90 1.10
10 6 -3 20.10 1.10
10 6 -3 18.30 1.40
-10 6 3 16.10 1.50
10 -6 3 16.30 1.40
-10 6 3 20.10 1.40
10 6 3 18.10 1.20
10 -6 -3 20.50 1.80
10 6 3 18.90 1.10
10 6 3 20.10 1.30
10 6 3 14.80 1.50
-10 6 -3 17.50 1.20
-10 -6 3 17.70 1.10
-10 6 -3 19.00 1.60
-10 6 -3 18.30 1.20
-10 6 -3 17.60 1.30
-10 7 3 34.90 2.00
-10 7 3 34.70 2.00
10 -7 3 35.60 2.20
10 7 -3 37.30 2.10
-10 7 3 35.60 2.00
-10 7 3 33.60 2.30
10 7 -3 35.10 1.80
10 7 -3 31.70 2.00
10 7 -3 35.20 1.80
10 7 3 32.60 2.20
-10 7 -3 33.80 1.90
10 -7 -3 34.00 2.30
10 7 3 34.70 1.80
-10 -7 3 36.70 1.90
-10 7 -3 33.60 1.90
10 7 3 32.30 1.80
-10 7 -3 35.90 2.10
10 7 3 33.80 1.90
-10 7 -3 33.50 2.10
-10 8 3 8.40 1.20
10 8 -3 11.00 1.30
10 8 -3 9.90 1.00
-10 8 3 11.10 1.30
-10 8 3 11.30 1.30
-10 8 3 10.40 1.40
10 8 -3 8.80 1.00
10 8 -3 8.60 1.20
10 -8 3 10.20 1.40
10 -8 -3 11.10 1.50
10 8 3 11.40 1.20
-10 8 -3 10.10 1.20
-10 -8 3 10.10 1.10
-10 8 -3 11.50 1.30
10 8 3 9.50 1.40
-10 8 -3 9.40 1.30
10 8 3 13.30 1.20
-10 8 -3 8.50 1.20
10 8 3 11.10 1.00
-10 9 3 1.20 0.90
10 -9 3 0.80 0.70
-10 9 3 0.50 0.60
10 9 -3 1.10 0.60
-10 9 3 0.30 0.80
10 9 -3 1.00 0.80
10 9 -3 0.20 0.70
-10 9 3 0.80 0.80
10 9 -3 0.80 0.50
-10 9 -3 0.60 0.70
10 9 3 0.70 0.90
-10 9 -3 1.70 0.80
10 9 3 0.70 0.70
-10 9 -3 0.80 0.70
10 9 3 0.20 0.50
10 9 3 1.40 0.70
-10 9 -3 0.80 0.90
10 -9 -3 0.10 0.80
-10 -10 -3 1.00 0.90
10 -10 3 1.50 0.90
-10 10 3 -0.50 0.70
10 10 -3 1.50 0.70
10 10 -3 1.30 0.70
-10 10 3 2.00 1.00
-10 10 3 1.50 0.80
10 10 -3 1.30 0.90
-10 10 3 2.40 0.90
10 10 -3 0.30 0.90
10 10 3 1.50 0.80
-10 10 -3 2.30 1.00
-10 10 -3 1.20 0.80
-10 10 -3 1.00 0.90
10 10 3 1.60 0.70
10 10 3 0.90 1.10
10 10 3 2.10 0.90
10 -10 -3 1.80 1.00
-10 10 -3 0.40 0.80
10 -11 3 30.80 2.40
10 11 -3 25.30 2.40
-10 -11 -3 23.90 2.40
-10 11 3 27.70 2.40
10 11 -3 26.50 2.30
-10 11 3 29.10 2.50
10 11 -3 28.50 1.90
-10 11 3 24.20 2.50
-10 11 3 24.30 2.30
10 11 3 26.50 2.00
10 11 3 28.20 1.90
10 11 3 25.40 2.60
-10 11 -3 25.30 2.00
-10 11 -3 30.30 2.40
-10 11 -3 27.80 2.40
10 -11 -3 23.60 2.50
10 11 3 29.20 2.30
-10 11 -3 23.80 2.50
-10 12 3 1.30 1.00
-10 12 3 0.80 1.10
10 -12 3 2.60 1.30
10 12 -3 0.80 0.80
-10 12 3 0.40 1.10
10 12 -3 2.80 1.10
-10 12 3 0.80 1.10
-10 12 -3 1.10 0.90
10 12 3 1.40 1.00
10 12 3 0.70 1.00
10 12 3 2.80 1.40
10 -12 -3 1.30 1.10
-10 12 -3 1.80 1.20
-10 12 -3 1.40 1.10
-10 12 -3 1.90 1.30
-10 13 3 0.10 0.90
-10 13 3 1.70 1.20
10 13 -3 0.30 1.10
10 -13 3 0.50 1.20
-10 13 3 1.20 1.30
-10 13 3 -0.30 1.20
-10 13 -3 -0.10 1.20
10 -13 -3 -0.70 1.20
-10 13 -3 -0.40 0.90
10 13 3 0.40 1.10
-10 13 -3 0.40 1.00
10 13 3 0.30 1.40
-10 13 -3 -0.20 1.30
-10 14 3 4.70 1.50
-10 14 3 5.30 1.90
-10 14 3 4.50 1.30
-10 14 3 5.60 1.80
10 14 -3 3.60 1.40
10 14 3 7.30 2.00
10 -14 -3 2.50 1.50
-10 14 -3 6.60 1.50
-10 14 -3 4.90 1.70
-10 14 -3 4.90 1.80
-10 14 -3 4.10 1.40
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-10 15 3 5.70 1.90
-10 15 3 5.70 1.60
-10 15 3 5.60 1.90
10 15 -3 4.20 1.70
-10 15 -3 4.30 1.50
-10 15 -3 6.70 2.00
10 15 3 6.00 2.10
-10 15 -3 4.60 1.90
-10 15 -3 5.60 1.60
10 -15 -3 3.30 1.90
10 16 -3 0.50 1.60
-10 16 3 2.10 1.60
-10 16 3 0.40 1.30
-10 16 3 2.10 1.70
-10 16 -3 0.80 1.50
10 16 3 0.20 1.90
-10 16 -3 -1.90 1.20
-10 16 -3 -0.20 1.40
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10 17 -3 -0.40 1.50
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-10 17 -3 -0.60 1.40
-10 17 -3 -0.30 1.90
-10 17 -3 0.50 1.40
10 0 4 6.50 0.80
10 0 -4 6.00 0.60
10 1 -4 240.88 8.60
10 -1 4 235.28 8.90
10 1 4 239.28 8.90
10 -1 -4 236.38 8.90
10 -2 4 2.10 0.60
-10 2 4 1.80 0.40
10 2 4 2.90 0.60
10 2 4 2.40 0.60
10 -2 -4 2.00 0.50
-10 3 4 41.90 1.90
10 3 -4 41.30 2.00
-10 3 4 43.00 2.10
10 -3 4 42.60 2.20
-10 3 4 42.10 1.90
-10 3 4 40.70 2.00
-10 3 -4 42.10 1.90
10 -3 -4 39.80 2.20
10 3 4 42.30 2.10
-10 3 -4 44.80 2.10
10 3 4 45.90 2.10
-10 3 -4 44.80 1.90
10 3 4 42.50 1.90
10 4 -4 2.80 0.60
-10 4 4 2.80 0.60
10 4 -4 2.90 0.40
10 -4 4 2.50 0.70
-10 4 4 2.70 0.50
-10 4 4 3.20 0.60
-10 4 4 2.00 0.60
-10 4 -4 2.90 0.60
10 4 4 1.50 0.50
10 4 4 2.40 0.80
-10 4 -4 1.30 0.60
10 -4 -4 2.70 0.70
-10 -4 4 2.80 0.30
10 4 4 1.70 0.60
-10 4 -4 2.80 0.50
-10 4 -4 3.30 0.60
-10 5 4 9.10 1.10
10 5 -4 10.90 0.80
-10 5 4 11.80 1.10
-10 5 4 8.70 1.00
-10 5 4 12.80 1.10
10 5 -4 10.60 1.00
10 -5 4 10.80 1.20
10 5 4 10.70 1.00
10 5 4 11.50 0.80
10 -5 -4 9.70 1.30
-10 5 -4 10.00 0.90
-10 5 -4 12.60 1.20
-10 -5 4 11.10 0.70
10 5 4 8.30 1.10
-10 5 -4 12.00 1.00
-10 5 -4 10.40 1.00
10 5 4 9.10 1.20
10 5 4 10.50 0.80
10 6 -4 5.70 0.90
10 6 -4 3.20 0.80
-10 6 4 5.60 1.00
10 6 -4 9.30 0.80
-10 6 4 6.40 0.90
10 6 -4 6.70 0.70
-10 6 4 6.00 0.90
-10 6 4 6.60 0.90
10 -6 4 6.40 1.00
-10 -6 4 6.40 0.70
-10 6 -4 5.00 0.70
-10 6 -4 6.90 0.90
10 6 4 7.30 0.80
10 6 4 7.10 1.20
10 6 4 7.90 0.90
10 6 4 5.90 0.90
-10 6 -4 6.20 0.80
10 -6 -4 6.20 1.10
10 6 4 7.40 0.70
-10 6 -4 6.70 1.00
10 7 -4 0.30 0.40
10 -7 4 1.40 0.70
-10 7 4 1.00 0.70
10 7 -4 -0.20 0.40
-10 7 4 0.80 0.60
-10 7 4 0.10 0.50
10 7 -4 0.30 0.50
-10 7 4 0.30 0.60
10 7 -4 0.10 0.60
-10 7 -4 0.10 0.50
10 7 4 0.00 0.50
-10 7 -4 0.60 0.50
-10 7 -4 0.00 0.50
10 -7 -4 1.00 0.80
10 7 4 0.30 0.50
10 7 4 0.00 0.40
-10 7 -4 0.50 0.70
-10 -7 4 0.80 0.50
10 8 -4 -0.30 0.60
10 -8 4 -0.20 0.60
10 8 -4 0.90 0.60
-10 8 4 1.60 0.90
10 8 -4 0.30 0.50
10 8 -4 -0.20 0.40
-10 8 4 0.30 0.60
-10 8 4 0.00 0.60
-10 8 4 1.10 0.70
10 8 4 0.40 0.50
-10 8 -4 0.80 0.80
-10 8 -4 0.70 0.60
10 8 4 0.40 0.60
10 8 4 1.50 1.00
-10 8 -4 1.40 0.60
10 -8 -4 0.00 0.80
10 8 4 -0.80 0.50
-10 8 -4 0.20 0.50
10 9 -4 4.20 1.10
-10 9 4 3.40 0.90
10 9 -4 4.30 0.80
10 -9 4 2.80 1.00
10 9 -4 4.20 0.70
-10 9 4 3.00 0.90
-10 9 4 3.80 1.00
10 9 -4 3.90 0.90
-10 9 4 4.60 1.20
10 9 4 5.30 1.00
-10 9 -4 5.60 1.00
10 -9 -4 4.20 1.20
-10 9 -4 3.80 1.00
10 9 4 4.30 0.80
10 9 4 4.30 0.90
-10 9 -4 4.10 1.10
-10 9 -4 4.00 0.90
10 9 4 2.10 1.20
-10 10 4 3.60 1.10
-10 10 4 2.90 1.10
10 -10 4 3.30 1.00
10 10 -4 2.70 0.80
10 10 -4 2.40 1.00
-10 10 4 3.60 1.10
-10 10 4 2.50 0.90
-10 -10 -4 1.00 0.90
10 10 -4 1.40 0.70
10 10 -4 0.90 0.90
10 10 4 3.90 0.90
10 10 4 3.70 1.30
-10 10 -4 4.80 1.10
-10 10 -4 2.70 1.00
10 10 4 2.30 0.90
-10 10 -4 1.50 1.00
10 10 4 2.20 0.90
-10 10 -4 1.60 0.80
10 -10 -4 4.50 1.40
-10 11 4 3.20 1.10
10 11 -4 6.20 1.30
-10 11 4 4.30 1.50
-10 11 4 4.20 1.30
10 11 -4 4.20 1.00
-10 11 4 3.00 1.10
10 -11 4 5.30 1.40
-10 -11 -4 5.40 1.40
10 11 4 4.00 1.10
10 11 4 4.30 1.30
-10 11 -4 5.80 1.20
10 -11 -4 2.10 1.30
10 11 4 5.70 1.20
-10 11 -4 4.80 1.20
-10 11 -4 3.70 1.20
-10 11 -4 5.10 1.20
10 11 4 2.40 0.90
10 -12 4 2.80 1.40
-10 12 4 7.70 1.40
-10 12 4 8.30 1.70
-10 12 4 10.80 1.70
10 12 -4 7.30 1.50
-10 12 4 7.50 1.80
10 12 -4 7.80 1.30
-10 -12 -4 8.70 1.70
-10 12 -4 6.90 1.50
-10 12 -4 5.50 1.30
10 -12 -4 6.80 1.70
10 12 4 7.70 1.40
-10 12 -4 6.90 1.30
-10 12 -4 5.50 1.50
10 12 4 5.80 1.70
10 -13 4 0.00 1.20
-10 13 4 -0.90 1.00
-10 13 4 1.50 1.30
-10 13 4 0.20 1.20
10 13 -4 2.90 1.40
-10 13 4 1.70 1.20
-10 13 -4 1.70 1.30
10 13 4 3.20 1.70
-10 13 -4 -0.20 1.00
-10 13 -4 2.50 1.40
10 -13 -4 0.70 1.40
-10 13 -4 1.80 1.00
10 13 4 1.10 1.10
-10 14 4 32.70 3.40
10 14 -4 30.00 2.90
-10 14 4 35.20 3.00
-10 14 4 28.40 2.90
-10 14 4 29.10 2.70
-10 14 -4 29.30 3.20
10 14 4 28.50 3.50
-10 14 -4 30.00 2.60
10 14 4 26.70 3.00
-10 14 -4 34.70 3.20
-10 14 -4 25.10 2.50
10 -14 -4 27.30 3.10
-10 15 4 2.00 1.70
-10 15 4 1.30 1.20
-10 15 4 -0.20 1.30
10 15 -4 -1.20 1.40
-10 15 -4 1.60 1.30
-10 15 -4 -1.60 1.20
-10 15 -4 1.30 1.40
-10 15 -4 0.60 2.20
10 15 4 2.70 2.00
-10 16 4 0.90 1.70
-10 16 4 1.70 1.50
10 16 -4 1.20 1.50
-10 16 4 0.70 1.40
-10 16 -4 -0.30 1.20
-10 16 -4 1.20 1.80
-10 16 -4 2.30 1.50
10 16 4 -0.10 2.10
-10 17 4 1.30 1.60
10 17 -4 0.90 1.70
-10 17 4 1.50 2.10
-10 17 4 -0.10 1.60
10 17 4 0.80 2.30
-10 17 -4 -0.50 1.50
-10 17 -4 0.00 1.50
-10 17 -4 -0.60 1.50
10 0 -5 1.30 0.40
10 0 5 -0.40 0.50
-10 0 -5 1.40 0.40
10 1 -5 26.50 1.20
-10 1 5 27.50 1.40
-10 -1 -5 27.90 1.50
-10 1 5 24.90 1.30
-10 1 -5 28.80 1.50
10 1 5 28.30 1.50
10 -1 -5 28.60 1.50
-10 2 5 52.99 2.50
-10 2 5 49.99 2.20
10 -2 5 53.29 2.40
-10 2 5 49.30 2.20
-10 -2 -5 48.30 2.30
-10 2 5 51.59 2.20
10 2 -5 51.79 1.90
10 -2 -5 48.70 2.40
-10 2 -5 52.29 2.30
-10 2 -5 49.60 2.30
-10 2 -5 53.89 2.20
10 2 5 54.29 2.50
10 2 5 50.29 2.40
10 3 -5 2.60 0.60
-10 3 5 3.00 0.60
10 -3 5 3.00 0.60
-10 -3 -5 3.00 0.50
-10 3 5 3.00 0.60
-10 3 5 3.30 0.70
-10 3 5 3.30 0.50
-10 3 -5 2.80 0.50
10 3 5 3.20 0.70
-10 3 -5 3.70 0.70
-10 3 -5 4.00 0.70
-10 3 -5 1.90 0.40
10 3 5 2.90 0.50
10 -3 -5 2.60 0.80
10 3 5 3.50 0.70
-10 4 5 2.50 0.70
-10 -4 -5 2.20 0.50
10 4 -5 2.10 0.50
-10 4 5 1.80 0.60
-10 4 5 2.30 0.50
-10 4 5 2.00 0.50
10 -4 5 2.60 0.60
-10 4 -5 1.50 0.50
10 -4 -5 1.50 0.70
-10 4 -5 3.30 0.70
10 4 5 3.20 0.60
10 4 5 1.70 0.60
10 4 5 2.20 0.80
-10 4 -5 2.20 0.50
-10 -5 -5 162.08 6.10
10 5 -5 159.38 6.30
10 -5 5 160.08 6.50
-10 5 5 155.48 6.20
-10 5 5 150.98 6.50
10 5 -5 157.08 6.00
-10 5 5 157.78 6.20
-10 5 5 159.68 6.30
10 -5 -5 153.88 6.60
10 5 5 161.48 6.00
-10 5 -5 168.78 6.20
10 5 5 159.88 6.20
-10 5 -5 157.58 6.20
-10 5 -5 155.38 6.40
10 5 5 155.18 6.40
-10 -5 5 161.78 5.90
10 5 5 167.78 6.70
-10 5 -5 160.88 6.20
10 6 -5 50.49 2.20
-10 6 5 48.10 2.70
-10 6 5 46.90 2.40
10 6 -5 52.79 2.20
10 -6 5 50.09 2.70
10 6 -5 52.09 2.60
-10 6 5 48.40 2.40
10 6 -5 51.29 2.40
-10 -6 -5 49.60 2.20
-10 6 5 46.80 2.50
-10 6 -5 49.60 2.40
-10 -6 5 48.10 2.10
10 6 5 49.60 2.40
10 6 5 52.29 2.30
10 6 5 52.59 2.90
-10 6 -5 49.60 2.60
-10 6 -5 50.39 2.40
10 6 5 46.90 2.60
-10 6 -5 53.19 2.50
10 -6 -5 47.60 2.80
10 6 5 50.49 2.30
-10 7 5 97.39 4.40
-10 7 5 91.89 4.60
10 7 -5 104.39 4.10
10 7 -5 103.59 4.30
10 7 -5 98.49 4.40
10 -7 5 98.49 4.50
10 7 -5 105.29 4.00
-10 7 5 98.89 4.30
-10 7 5 94.89 4.30
10 -7 -5 102.79 4.80
-10 7 -5 99.79 4.30
-10 -7 5 99.99 4.00
-10 7 -5 97.29 4.50
10 7 5 95.89 4.10
-10 7 -5 102.69 4.30
10 7 5 97.79 4.30
10 7 5 96.29 4.70
10 7 5 99.09 4.10
-10 7 -5 104.09 4.40
-10 8 5 11.70 1.30
10 8 -5 12.10 1.40
10 -8 5 8.60 1.20
-10 8 5 10.00 1.50
10 8 -5 10.50 1.20
-10 8 5 12.40 1.40
-10 8 5 13.00 1.40
10 8 -5 12.30 1.00
10 8 -5 9.50 1.00
10 -8 -5 10.90 1.60
10 8 5 11.50 1.10
-10 8 -5 11.00 1.20
-10 8 -5 9.30 1.40
10 8 5 12.50 1.40
-10 8 -5 11.10 1.30
10 8 5 9.00 1.50
10 8 5 8.90 1.10
-10 8 -5 12.00 1.30
-10 9 5 0.20 0.70
10 -9 5 0.90 0.80
10 9 -5 1.50 0.60
10 9 -5 1.60 0.60
-10 9 5 0.80 0.80
-10 9 5 0.60 0.80
10 9 -5 0.80 0.80
-10 9 5 0.70 0.70
-10 9 -5 1.00 1.00
-10 9 -5 0.30 0.60
10 9 5 0.40 0.60
10 9 5 -0.50 0.50
10 9 5 0.40 0.90
10 -9 -5 0.70 0.80
-10 9 -5 1.30 0.80
-10 9 -5 0.40 0.70
10 9 5 1.70 0.80
-10 10 5 1.40 1.10
10 -10 5 1.10 1.00
10 10 -5 0.70 0.90
-10 10 5 1.30 0.90
10 10 -5 0.70 0.70
-10 10 5 -0.30 0.80
-10 10 5 0.40 0.90
10 10 5 0.60 0.70
-10 10 -5 1.30 0.80
-10 10 -5 1.10 0.80
-10 10 -5 1.50 0.90
10 -10 -5 0.80 1.00
-10 10 -5 -0.40 0.90
10 10 5 1.10 0.80
10 10 5 0.80 1.00
-10 11 5 52.99 3.30
-10 11 5 60.69 3.80
10 11 -5 52.59 2.90
-10 -11 -5 49.20 3.40
-10 11 5 51.09 3.20
10 -11 5 49.90 3.30
10 11 -5 56.19 3.30
-10 11 5 55.49 3.20
10 11 5 53.49 3.10
10 -11 -5 48.40 3.70
-10 11 -5 56.89 3.10
-10 11 -5 54.69 3.40
10 11 5 58.79 3.90
10 11 5 57.49 3.20
-10 11 -5 51.79 3.10
-10 11 -5 57.39 3.30
10 12 -5 0.10 1.00
10 12 -5 1.10 0.90
-10 12 5 0.80 1.00
-10 12 5 0.40 1.10
-10 -12 -5 1.10 1.00
-10 12 5 1.30 1.40
10 -12 5 -0.40 1.00
-10 12 5 0.60 1.00
10 12 5 -0.80 1.30
10 -12 -5 1.00 1.30
-10 12 -5 -0.60 1.10
-10 12 -5 0.70 0.90
10 12 5 0.50 1.00
-10 12 -5 0.00 0.80
-10 12 -5 0.10 1.10
-10 13 5 1.00 1.30
10 13 -5 -1.20 1.10
-10 13 5 2.30 1.40
-10 13 5 -0.40 1.00
-10 13 5 2.70 1.40
10 13 -5 -0.70 1.00
10 13 5 -0.30 1.50
10 -13 -5 0.10 1.30
10 13 5 2.40 1.20
-10 13 -5 0.70 1.30
-10 13 -5 -0.20 1.10
-10 13 -5 2.20 1.30
-10 13 -5 -1.00 0.90
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10 14 -5 2.80 1.50
-10 14 5 5.10 1.90
-10 14 5 3.40 1.40
-10 14 -5 6.80 1.50
-10 14 -5 3.90 1.60
10 14 5 2.70 1.70
-10 14 -5 4.30 1.40
10 -14 -5 5.00 1.90
10 14 5 5.20 1.50
-10 14 -5 3.20 1.60
10 15 -5 3.30 1.50
-10 15 5 -1.10 1.60
-10 15 5 0.90 1.40
-10 15 5 -1.80 1.20
-10 15 -5 3.50 1.70
-10 15 -5 1.30 1.30
-10 15 -5 1.00 1.20
10 15 5 0.40 1.60
-10 16 5 5.10 1.80
10 16 -5 3.30 1.80
-10 16 5 2.20 1.60
-10 16 5 5.00 2.30
-10 16 -5 3.50 1.50
10 16 5 4.60 2.50
-10 16 -5 4.90 2.10
-10 16 -5 4.50 1.70
-10 17 5 0.80 1.60
10 17 -5 -2.20 1.60
-10 17 5 1.40 1.60
-10 17 -5 0.20 1.50
-10 17 -5 0.90 1.40
-10 17 -5 -1.70 1.70
10 0 6 0.90 0.50
-10 0 -6 1.70 0.50
10 -1 6 65.19 2.90
-10 -1 -6 68.39 2.90
10 1 6 67.59 2.90
-10 1 -6 67.29 2.90
-10 2 6 2.70 0.50
-10 2 6 2.20 0.50
-10 2 6 2.90 0.50
10 -2 6 2.20 0.60
-10 2 6 2.70 0.50
-10 -2 -6 1.50 0.50
-10 2 -6 2.10 0.50
10 2 6 1.70 0.60
-10 2 -6 1.90 0.40
10 -2 -6 2.10 0.60
-10 2 -6 1.40 0.50
-10 3 6 13.70 1.20
-10 3 6 14.00 1.00
10 3 -6 13.80 1.00
-10 3 6 14.60 1.00
-10 -3 -6 14.90 1.10
-10 3 6 14.70 1.00
10 -3 6 15.50 1.20
-10 3 -6 14.80 1.10
10 -3 -6 14.50 1.40
-10 3 -6 17.60 1.20
10 3 6 15.00 1.30
10 3 6 14.20 1.00
-10 3 -6 14.70 1.00
10 3 6 14.80 1.20
-10 4 6 159.18 6.10
-10 4 6 155.58 6.20
-10 -4 -6 164.08 6.20
10 -4 6 162.88 6.40
-10 4 6 154.98 6.20
10 4 -6 157.78 6.20
-10 4 6 160.28 6.40
-10 4 6 164.68 6.00
-10 4 -6 154.38 6.10
10 4 6 155.28 6.40
10 -4 -6 159.08 6.60
10 4 6 161.38 6.00
10 4 6 151.98 6.50
-10 4 -6 149.39 6.10
-10 4 -6 163.48 6.30
10 4 6 160.78 6.20
-10 4 -6 170.48 6.10
-10 5 6 27.60 1.80
-10 -5 -6 27.30 1.50
-10 5 6 27.20 1.60
10 5 -6 28.70 1.70
-10 5 6 28.60 1.50
10 -5 6 26.30 1.80
-10 5 6 25.90 1.60
10 5 6 28.30 2.10
-10 -5 6 27.10 1.20
10 5 6 26.00 1.50
-10 5 -6 28.90 1.80
-10 5 -6 27.80 1.50
10 5 6 24.10 1.80
10 5 6 26.30 1.40
10 -5 -6 25.10 1.90
-10 5 -6 25.80 1.50
-10 6 6 88.19 3.90
10 6 -6 84.89 3.40
-10 -6 -6 88.19 3.60
10 6 -6 86.89 3.90
10 -6 6 87.89 4.00
-10 6 6 87.49 3.80
10 6 -6 87.89 3.60
-10 6 6 94.49 4.20
-10 6 6 87.89 3.70
10 -6 -6 90.69 4.30
-10 6 -6 85.59 3.70
-10 6 -6 90.59 3.80
-10 6 -6 78.39 3.70
-10 -6 6 86.49 3.40
10 6 6 83.69 4.00
-10 6 -6 91.99 4.00
10 6 6 83.49 3.70
10 6 6 83.09 3.50
10 6 6 86.19 3.60
10 6 6 83.49 4.20
-10 -7 -6 0.10 0.50
-10 7 6 -0.30 0.60
10 7 -6 -0.20 0.50
-10 7 6 0.20 0.50
10 -7 6 0.00 0.50
-10 7 6 -0.20 0.50
10 7 -6 0.10 0.40
10 7 -6 1.00 0.50
10 7 -6 0.90 0.70
-10 7 6 0.60 0.50
10 7 6 -0.30 0.50
10 7 6 -0.70 0.50
10 -7 -6 1.20 0.80
-10 7 -6 0.10 0.70
-10 7 -6 0.20 0.50
-10 7 -6 0.30 0.50
-10 7 -6 0.10 0.60
10 7 6 0.70 0.90
10 7 6 0.50 0.50
-10 8 6 121.89 5.60
-10 8 6 119.59 5.20
10 -8 6 123.89 5.40
10 8 -6 122.09 4.80
10 8 -6 112.39 5.20
10 8 -6 121.09 4.90
-10 8 6 120.49 5.10
-10 8 6 119.09 5.30
-10 8 -6 116.39 5.10
-10 8 -6 121.19 5.40
10 8 6 120.19 5.20
10 -8 -6 118.39 5.70
-10 8 -6 121.19 5.10
10 8 6 122.79 4.90
10 8 6 123.19 4.90
10 8 6 114.29 5.60
-10 8 -6 115.09 5.00
-10 9 6 -0.10 0.70
10 -9 6 0.40 0.70
10 9 -6 0.90 0.60
-10 9 6 1.70 0.80
10 9 -6 2.10 1.00
-10 9 6 0.30 0.90
-10 9 6 0.40 0.70
10 9 -6 1.80 0.60
10 9 6 0.90 0.60
-10 9 -6 1.60 0.90
-10 9 -6 3.40 0.90
10 -9 -6 -0.40 1.00
10 9 6 0.60 0.70
10 9 6 0.90 1.00
-10 9 -6 2.10 0.80
-10 9 -6 1.10 0.70
-10 10 6 -0.20 0.80
10 10 -6 0.50 0.80
10 10 -6 0.20 0.70
10 -10 6 0.20 0.80
-10 10 6 -0.30 0.80
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-10 10 6 0.80 1.00
10 10 6 0.10 0.70
10 -10 -6 -0.20 1.00
-10 10 -6 -0.10 1.00
10 10 6 -0.60 0.60
-10 10 -6 0.80 0.80
10 10 6 0.30 1.10
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-10 10 -6 0.40 0.80
-10 11 6 0.40 0.90
10 -11 6 -0.30 0.90
10 11 -6 -0.60 0.70
-10 -11 -6 2.00 1.20
-10 11 6 -0.50 1.10
-10 11 6 0.50 1.00
10 11 -6 1.30 1.10
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10 11 6 1.00 1.10
10 -11 -6 -0.60 1.10
10 11 6 1.30 1.00
-10 11 -6 1.20 1.00
-10 11 -6 -0.30 1.00
-10 11 -6 0.80 0.90
-10 11 -6 0.00 0.90
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10 12 -6 1.10 1.10
10 -12 6 0.60 1.00
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-10 -12 -6 1.50 1.20
10 12 -6 0.10 0.80
-10 12 6 0.50 1.10
-10 12 6 -0.70 1.10
10 12 6 -1.00 1.10
-10 12 -6 0.40 1.00
-10 12 -6 0.30 1.10
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10 12 6 1.10 1.00
10 -12 -6 0.10 1.30
-10 12 -6 -0.10 0.80
10 13 -6 0.10 1.10
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-10 13 6 2.00 1.10
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-10 -13 -6 2.80 1.50
10 13 -6 0.40 1.00
-10 13 -6 1.50 1.10
-10 13 -6 1.60 1.40
10 -13 -6 2.80 1.40
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-10 13 -6 2.10 1.40
10 13 6 4.60 1.80
10 13 6 2.00 1.20
10 14 -6 4.80 1.70
-10 14 6 7.00 1.90
-10 14 6 6.60 1.60
-10 14 6 6.80 1.50
10 14 6 11.40 2.50
10 -14 -6 7.00 2.00
-10 14 -6 8.90 1.60
-10 14 -6 8.00 2.00
10 14 6 11.80 1.90
-10 14 -6 11.50 1.90
10 15 -6 10.60 2.00
-10 15 6 12.20 2.40
-10 15 6 8.70 2.00
-10 15 6 10.50 1.90
-10 15 -6 9.70 2.00
-10 15 -6 9.10 1.80
10 15 6 10.40 2.70
-10 15 -6 12.10 1.90
-10 16 6 0.90 1.50
10 16 -6 1.70 1.70
-10 16 6 2.30 1.90
-10 16 6 1.80 1.70
-10 16 -6 1.80 1.30
-10 16 -6 2.10 1.50
10 16 6 7.00 2.70
-10 16 -6 3.30 1.80
-10 0 -7 -0.20 0.40
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-10 -1 -7 7.60 0.90
-10 1 -7 9.30 1.00
10 1 7 6.90 0.90
-10 2 7 92.29 4.00
10 -2 7 104.39 4.30
-10 2 7 102.89 4.10
-10 -2 -7 101.99 4.20
-10 2 7 103.49 4.20
-10 2 -7 102.29 4.20
-10 2 -7 101.79 4.10
10 2 7 103.99 4.30
10 2 7 104.69 4.40
-10 -3 -7 155.18 6.00
-10 3 7 149.79 6.10
-10 3 7 151.28 5.90
10 -3 7 153.18 6.10
-10 3 7 152.48 6.00
10 3 -7 155.98 6.00
-10 3 7 151.48 5.90
-10 3 -7 151.78 6.00
10 3 7 156.88 5.90
-10 -3 7 149.59 5.50
10 -3 -7 158.58 6.30
-10 3 -7 150.88 6.00
-10 3 -7 152.28 5.90
10 3 7 152.08 6.20
10 3 7 152.78 6.20
-10 4 7 20.60 1.20
-10 4 7 19.00 1.10
10 4 -7 19.00 1.30
-10 4 7 19.90 1.30
-10 -4 -7 22.40 1.30
10 -4 7 19.60 1.50
-10 4 7 18.80 1.50
-10 4 7 19.50 1.30
-10 4 -7 20.10 1.40
-10 4 -7 16.80 1.20
10 4 7 21.80 1.60
10 4 7 20.20 1.10
-10 -4 7 18.80 0.80
10 4 7 20.80 1.30
10 -4 -7 21.40 1.70
-10 4 -7 19.50 1.30
10 4 7 20.40 1.70
-10 5 7 182.98 6.70
10 5 -7 175.38 7.10
-10 5 7 178.58 7.30
10 -5 7 185.98 7.20
-10 5 7 173.48 7.00
-10 -5 -7 177.88 6.90
-10 5 7 177.28 6.90
-10 5 7 168.48 7.10
10 5 7 179.88 7.30
10 5 7 180.58 7.00
-10 5 -7 183.18 6.80
-10 5 -7 173.68 7.10
10 5 7 183.28 6.80
-10 -5 7 178.18 6.50
10 -5 -7 177.48 7.50
-10 5 -7 181.58 6.90
10 5 7 185.08 7.50
-10 5 -7 177.58 6.90
10 -6 7 0.30 0.60
-10 6 7 0.50 0.50
-10 6 7 -0.30 0.50
-10 6 7 0.10 0.70
10 6 -7 0.10 0.50
-10 6 7 -0.40 0.50
-10 -6 -7 0.40 0.50
-10 6 -7 0.90 0.50
10 6 7 -0.40 0.50
-10 6 -7 0.10 0.60
10 6 7 0.20 0.60
-10 6 -7 0.70 0.50
10 -6 -7 0.00 0.80
10 6 7 0.60 0.40
10 6 7 0.40 0.80
-10 7 7 34.30 2.40
10 7 -7 34.10 2.20
-10 7 7 33.40 2.10
10 7 -7 34.60 1.70
-10 7 7 31.10 1.90
-10 -7 -7 34.90 1.80
10 -7 7 36.70 2.20
-10 7 7 30.30 1.90
10 7 -7 33.30 1.80
10 7 7 34.90 2.30
10 7 7 33.30 2.50
10 7 7 34.00 2.00
10 7 7 33.50 1.80
-10 7 -7 35.10 1.90
-10 7 -7 36.70 2.00
-10 7 -7 33.20 2.00
-10 7 -7 38.30 2.30
10 -7 -7 35.80 2.50
-10 8 7 5.70 1.10
10 8 -7 5.90 0.80
10 -8 7 6.70 1.10
10 8 -7 7.90 1.20
-10 8 7 6.50 1.00
10 8 -7 8.30 0.90
-10 8 7 6.00 1.00
-10 8 7 5.50 1.30
10 8 7 7.20 0.90
10 8 7 7.10 1.60
10 -8 -7 5.60 1.30
-10 8 -7 6.10 0.90
-10 8 -7 7.00 1.00
-10 8 -7 5.20 1.20
-10 8 -7 7.30 1.00
10 8 7 7.90 1.20
-10 9 7 6.40 1.10
10 -9 7 7.90 1.30
-10 9 7 8.10 1.20
10 9 -7 7.50 1.00
-10 9 7 6.40 1.20
10 9 -7 6.10 1.20
-10 9 7 7.30 1.50
-10 9 -7 5.60 1.00
-10 9 -7 6.40 1.10
10 9 7 6.80 1.50
10 9 7 7.10 1.00
-10 9 -7 5.90 1.00
10 9 7 6.50 1.20
10 -9 -7 6.00 1.50
-10 9 -7 8.10 1.40
-10 10 7 0.20 0.90
-10 10 7 -0.50 0.80
-10 10 7 -1.90 1.00
10 -10 7 0.90 0.90
10 10 -7 -1.00 0.70
-10 10 7 0.50 0.90
10 10 -7 1.30 0.70
-10 10 -7 0.10 0.70
-10 10 -7 -1.00 0.70
10 10 7 0.00 0.70
10 10 7 -1.20 0.90
10 -10 -7 -0.20 0.90
-10 10 -7 0.20 0.80
-10 10 -7 -0.50 0.90
10 10 7 0.80 0.90
-10 11 7 16.70 2.30
10 11 -7 14.60 1.80
10 -11 7 11.60 1.70
-10 11 7 14.80 1.80
-10 11 7 11.90 1.70
-10 11 7 13.90 1.70
10 11 -7 14.30 1.50
-10 11 -7 13.40 1.50
10 11 7 13.10 2.20
10 -11 -7 11.70 2.00
-10 11 -7 11.00 1.80
-10 11 -7 12.80 1.60
10 11 7 15.40 1.80
-10 11 -7 12.60 1.60
10 12 -7 1.60 1.10
-10 -12 -7 1.30 1.20
-10 12 7 3.80 1.30
-10 12 7 1.90 1.00
-10 12 7 1.90 1.30
10 12 -7 2.20 1.00
-10 12 -7 2.10 1.30
10 12 7 0.70 1.10
10 -12 -7 0.20 1.30
-10 12 -7 3.30 1.40
-10 12 -7 1.40 0.90
-10 12 -7 0.70 1.00
10 12 7 -0.70 1.20
-10 13 7 -0.10 1.10
10 13 -7 0.00 1.00
-10 -13 -7 0.00 1.30
-10 13 7 0.40 1.20
10 13 -7 0.40 1.10
-10 13 7 2.80 1.60
10 13 7 1.70 1.60
-10 13 -7 0.10 1.00
-10 13 -7 1.80 1.30
10 13 7 1.30 1.10
10 -13 -7 -1.20 1.40
-10 13 -7 -0.10 1.00
-10 14 7 0.20 1.30
-10 14 7 0.80 1.60
10 14 -7 2.40 1.40
-10 14 7 -0.70 1.10
-10 14 -7 -0.30 1.10
10 -14 -7 1.40 1.50
-10 14 -7 0.00 1.20
-10 14 -7 0.80 1.20
10 14 7 1.40 1.30
10 14 7 1.10 1.80
-10 15 7 8.20 1.90
-10 15 7 7.50 1.90
10 15 -7 7.30 1.80
-10 15 7 11.20 2.60
-10 15 -7 5.90 1.60
10 15 7 9.60 2.00
10 15 7 5.70 2.50
-10 15 -7 7.60 1.90
-10 15 -7 10.50 1.90
-10 16 7 2.60 1.60
-10 16 7 3.90 2.30
-10 16 7 4.70 1.90
10 16 -7 2.00 1.70
-10 16 -7 4.80 1.80
-10 16 -7 3.30 1.40
10 16 7 3.70 2.30
-10 16 -7 3.70 1.40
-10 0 -8 411.46 14.80
10 0 8 391.26 14.80
-10 0 8 397.26 14.50
10 -1 8 56.69 2.80
-10 -1 -8 60.69 2.90
-10 1 8 63.19 2.60
10 1 8 65.49 2.90
10 1 8 64.49 2.90
-10 1 -8 62.59 2.90
10 -2 8 106.69 4.40
-10 2 8 101.49 4.20
-10 2 8 99.69 4.10
-10 -2 -8 101.29 4.30
-10 2 8 106.39 4.30
-10 -2 8 103.49 4.00
10 2 8 104.99 4.50
-10 2 -8 105.69 4.20
-10 2 -8 103.39 4.40
10 2 8 109.09 4.50
-10 3 8 39.20 2.20
-10 3 8 42.10 2.10
-10 3 8 54.49 2.20
10 3 -8 41.00 2.00
-10 3 8 40.60 2.00
10 -3 8 43.00 2.30
-10 -3 -8 40.60 2.10
-10 3 -8 43.80 2.10
10 3 8 41.70 2.40
-10 -3 8 41.40 1.70
-10 3 -8 42.50 2.20
-10 3 -8 38.60 1.90
10 3 8 44.60 2.50
-10 4 8 23.00 1.50
-10 4 8 20.90 1.40
10 -4 8 20.50 1.60
10 4 -8 23.40 1.40
-10 4 8 21.60 1.60
-10 -4 -8 20.10 1.40
-10 4 8 22.80 1.30
-10 4 8 21.40 1.20
10 4 8 23.30 1.30
10 4 8 20.50 1.80
-10 -4 8 22.00 1.00
-10 4 -8 22.30 1.50
-10 4 -8 18.40 1.30
-10 4 -8 23.80 1.50
10 4 8 21.90 1.40
10 4 8 18.40 1.70
-10 -5 -8 19.00 1.40
-10 5 8 15.60 1.60
-10 5 8 19.80 1.50
-10 5 8 21.50 1.40
10 -5 8 18.90 1.50
10 5 -8 19.70 1.40
-10 5 8 19.90 1.20
-10 5 8 20.90 1.30
-10 5 -8 20.10 1.30
-10 -5 8 17.80 0.90
10 5 8 18.50 1.20
10 5 8 19.80 1.40
-10 5 -8 19.20 1.30
10 -5 -8 16.90 1.80
10 5 8 17.00 1.80
-10 5 -8 19.00 1.40
10 5 8 18.40 1.70
10 -6 8 47.70 2.60
-10 6 8 48.70 2.40
-10 -6 -8 47.60 2.30
10 6 -8 44.60 2.50
-10 6 8 48.70 2.30
-10 6 8 47.00 2.70
-10 6 8 45.80 2.50
-10 6 -8 49.10 2.40
-10 6 -8 49.70 2.60
10 6 8 44.90 2.80
10 6 8 42.20 2.40
10 -6 -8 49.20 2.40
10 6 8 45.70 2.20
10 -6 -8 43.60 2.90
-10 6 -8 47.20 2.20
10 6 8 46.50 2.80
-10 6 -8 47.80 2.40
-10 7 8 22.50 1.70
-10 7 8 20.20 1.50
10 7 -8 23.60 1.70
10 -7 8 20.60 1.70
-10 -7 -8 21.50 1.50
-10 7 8 21.30 1.50
-10 7 8 23.10 1.90
-10 7 -8 27.00 2.20
10 7 8 20.00 1.40
10 -7 -8 20.40 1.50
10 7 8 19.60 2.10
10 7 8 23.50 1.60
-10 7 -8 20.60 1.50
-10 7 -8 21.60 1.50
10 -7 -8 23.60 2.20
10 7 8 19.60 1.90
-10 8 8 96.49 4.30
10 8 -8 95.69 4.20
10 8 -8 97.59 4.20
-10 8 8 102.39 4.60
10 8 -8 93.89 4.50
-10 8 8 98.49 4.90
10 -8 8 97.09 4.70
-10 8 8 98.49 4.50
-10 8 -8 97.99 4.40
-10 8 -8 97.39 4.70
-10 8 -8 98.19 4.30
-10 8 -8 101.19 4.30
10 8 8 102.39 4.20
10 8 8 94.19 4.50
10 -8 -8 94.69 5.10
10 8 8 105.39 5.20
-10 9 8 1.10 0.80
-10 9 8 0.90 0.80
10 9 -8 0.60 0.80
10 9 -8 0.90 0.60
-10 9 8 -2.10 0.70
10 -9 8 0.30 0.70
-10 9 8 1.50 0.80
10 -9 -8 -0.30 0.80
10 9 8 -1.40 0.90
10 9 8 0.70 0.90
10 9 8 -0.50 0.60
-10 9 -8 0.30 0.70
-10 9 -8 -0.10 0.70
-10 9 -8 0.20 0.60
-10 9 -8 -0.50 0.80
10 10 -8 2.30 1.10
10 -10 8 1.10 0.90
-10 10 8 3.20 1.20
-10 10 8 1.50 0.90
10 10 -8 1.60 0.80
-10 10 8 1.00 1.00
10 10 8 1.40 0.80
-10 10 -8 1.90 0.90
10 -10 -8 3.10 1.30
10 10 8 2.80 0.90
-10 10 -8 4.00 1.30
-10 10 -8 2.00 0.90
10 10 8 -0.60 1.20
-10 10 -8 1.20 0.70
10 11 -8 1.00 0.80
-10 11 8 0.40 1.10
-10 11 8 0.10 0.90
10 11 -8 2.70 1.30
10 -11 8 2.50 1.10
-10 11 8 0.80 1.00
10 11 8 1.40 1.00
-10 11 -8 0.60 0.80
-10 11 -8 2.30 1.10
-10 11 -8 -0.50 0.90
10 -11 -8 1.80 1.30
10 11 8 -1.00 1.20
-10 11 -8 0.90 0.90
-10 -12 -8 3.30 1.40
-10 12 8 4.10 1.30
-10 12 8 6.70 1.50
10 12 -8 4.10 1.10
-10 12 8 6.80 1.70
10 12 -8 0.90 1.20
-10 12 -8 4.90 1.10
10 -12 -8 4.30 1.50
-10 12 -8 6.60 1.60
10 12 8 4.30 1.80
-10 12 -8 6.00 1.30
10 12 8 5.30 1.40
-10 -13 -8 4.90 1.60
10 13 -8 6.80 1.70
10 13 -8 6.30 1.30
-10 13 8 3.70 1.70
-10 13 8 3.30 1.30
-10 13 8 5.20 1.50
10 -13 -8 6.60 2.00
-10 13 -8 10.30 2.00
-10 13 -8 3.70 1.20
-10 13 -8 7.20 1.50
10 13 8 6.20 1.50
10 13 8 5.90 1.90
-10 14 8 2.90 1.50
-10 14 8 9.00 2.40
-10 14 8 7.60 1.70
-10 -14 -8 5.70 2.20
10 14 -8 10.30 2.00
-10 14 -8 6.20 1.70
10 14 8 6.20 2.10
10 14 8 7.50 1.80
-10 14 -8 5.00 1.40
-10 14 -8 5.90 1.40
-10 15 8 0.10 1.40
-10 15 8 0.80 1.80
-10 15 8 0.00 1.30
10 15 -8 0.80 1.50
-10 15 -8 0.50 1.40
10 15 8 1.10 1.90
-10 15 -8 -1.10 1.10
10 15 8 0.40 1.40
-10 15 -8 -0.50 1.00
10 16 -8 2.80 1.60
-10 16 8 1.30 2.10
-10 16 8 1.70 1.60
-10 16 8 2.70 1.60
-10 16 -8 1.40 1.30
-10 16 -8 1.10 1.40
10 16 8 1.40 2.00
-10 16 -8 -0.10 1.40
10 0 9 -0.80 0.60
-10 0 9 0.80 0.40
-10 0 -9 0.20 0.50
-10 -1 -9 187.68 7.30
10 -1 9 178.68 7.20
-10 1 9 182.08 7.00
10 1 9 190.38 7.40
-10 -1 9 186.08 7.00
-10 1 -9 187.48 7.30
10 1 9 189.68 7.30
-10 -2 -9 5.60 0.90
-10 2 9 7.50 0.90
10 -2 9 8.00 1.10
-10 2 9 7.50 0.90
-10 -2 9 6.20 0.60
10 2 9 5.00 1.00
-10 2 -9 8.00 0.90
-10 2 -9 5.80 0.90
10 2 9 6.70 1.00
-10 3 9 62.59 2.90
-10 -3 -9 65.99 3.00
10 -3 9 71.39 3.20
-10 3 9 63.79 3.00
-10 3 9 57.49 2.80
10 3 -9 62.99 2.80
10 3 9 56.49 3.10
-10 -3 9 60.59 2.50
-10 3 -9 63.89 3.00
10 3 9 60.59 3.10
-10 3 -9 64.19 2.90
-10 -4 -9 8.20 1.00
10 4 -9 6.90 0.90
10 -4 9 9.00 1.20
-10 4 9 7.70 0.80
-10 4 9 8.90 1.10
-10 4 9 6.80 1.00
-10 4 9 11.40 1.20
-10 4 9 6.90 0.80
10 4 9 6.90 0.80
-10 4 -9 8.40 1.00
-10 -4 9 8.20 0.60
10 4 9 5.80 1.10
-10 4 -9 7.70 0.90
10 4 9 9.50 1.00
-10 4 -9 9.20 1.10
-10 5 9 125.69 4.90
-10 5 9 115.09 4.80
-10 5 9 125.39 5.40
10 -5 9 123.39 5.30
-10 5 9 117.09 5.10
-10 -5 -9 124.79 5.10
10 5 -9 117.59 5.10
-10 5 9 129.49 5.10
-10 5 -9 122.49 5.00
10 -5 -9 122.79 5.60
10 5 9 123.39 5.50
10 5 9 117.19 5.50
-10 5 -9 118.09 5.20
10 5 9 120.09 4.80
10 -5 -9 129.09 5.20
-10 5 -9 125.49 5.00
10 5 9 124.99 5.10
-10 6 9 -0.10 0.60
-10 -6 -9 0.20 0.60
-10 6 9 -0.90 0.50
10 -6 9 0.40 0.60
10 6 -9 -0.40 0.50
-10 6 9 0.00 0.50
-10 6 9 0.40 0.60
10 6 9 0.80 0.80
10 -6 -9 1.20 0.80
10 -6 -9 0.10 0.60
10 6 9 0.60 0.80
10 6 9 0.10 0.60
-10 6 -9 0.50 0.50
10 6 9 0.20 0.40
-10 6 -9 0.20 0.50
-10 6 -9 0.70 0.80
-10 7 9 2.00 0.80
-10 7 9 1.50 0.90
10 -7 9 0.90 0.70
-10 7 9 2.30 0.70
-10 -7 -9 2.00 0.70
-10 7 9 1.90 0.70
10 7 -9 0.60 0.70
10 7 9 3.10 1.30
-10 7 -9 2.70 1.00
10 -7 -9 0.80 0.70
-10 7 -9 1.40 0.70
10 7 9 2.00 0.70
10 7 9 -0.20 0.80
-10 7 -9 0.80 0.50
10 7 9 1.00 0.60
10 -7 -9 0.50 0.90
-10 8 9 1.00 0.70
10 -8 9 0.30 0.70
-10 8 9 1.00 0.70
-10 8 9 2.90 1.10
-10 8 9 0.40 0.60
10 8 -9 0.00 0.70
-10 8 -9 1.40 0.70
10 8 9 0.40 0.80
-10 8 -9 0.30 0.60
10 8 9 0.90 0.60
10 -8 -9 1.90 1.00
-10 8 -9 0.40 0.90
10 8 9 -0.50 1.10
10 9 -9 5.10 1.10
-10 9 9 3.30 1.30
10 9 -9 5.90 0.90
-10 9 9 3.00 0.90
-10 9 9 5.20 1.10
10 -9 9 3.00 1.00
10 9 9 3.90 0.90
10 -9 -9 6.60 1.50
-10 9 -9 2.60 1.10
-10 9 -9 7.20 1.10
10 9 9 4.50 1.40
10 9 9 3.00 1.00
-10 9 -9 4.30 0.90
10 -10 9 0.60 0.90
-10 10 9 0.80 0.90
10 10 -9 0.90 1.10
10 10 -9 0.10 0.70
-10 10 9 2.70 1.30
-10 10 9 1.60 1.10
10 10 9 1.80 1.00
-10 10 -9 3.50 1.00
10 10 9 -0.80 1.20
-10 10 -9 -0.10 0.90
-10 10 -9 1.30 0.80
10 -10 -9 0.40 1.20
10 10 9 1.50 0.80
-10 11 9 5.60 1.30
-10 11 9 8.40 1.60
10 11 -9 4.60 1.40
10 11 -9 6.90 1.20
-10 11 9 6.20 1.60
-10 11 -9 5.50 1.20
10 11 9 6.40 1.90
10 11 9 10.70 1.70
-10 11 -9 7.70 1.30
-10 11 -9 10.10 1.80
10 -11 -9 5.60 1.60
10 12 -9 17.10 2.10
-10 12 9 12.30 2.30
-10 12 9 22.40 2.40
-10 12 9 19.40 2.20
10 12 -9 22.10 2.00
10 12 9 19.60 2.70
-10 12 -9 20.20 2.40
-10 12 -9 22.80 2.10
10 -12 -9 20.00 2.80
10 12 9 15.80 2.00
-10 12 -9 18.60 1.90
10 13 -9 0.10 1.00
-10 13 9 0.90 1.20
-10 -13 -9 3.70 1.70
-10 13 9 2.50 1.40
-10 13 9 2.50 1.70
10 13 -9 1.30 1.30
-10 13 -9 2.90 1.20
10 13 9 1.00 1.80
10 13 9 1.60 1.20
-10 13 -9 1.50 1.30
-10 13 -9 1.20 1.00
10 -13 -9 2.40 1.60
-10 14 9 0.50 1.30
-10 -14 -9 -2.60 1.50
-10 14 9 -0.70 1.60
-10 14 9 -0.10 1.10
10 14 -9 0.10 1.10
-10 14 -9 -0.10 1.00
10 14 9 2.20 1.90
-10 14 -9 0.50 1.10
10 14 9 0.60 1.30
-10 14 -9 1.40 1.40
10 15 -9 7.60 1.90
-10 15 9 10.30 2.20
-10 15 9 7.50 1.80
-10 15 9 8.70 2.40
10 15 9 7.00 2.70
-10 15 -9 8.00 1.60
-10 15 -9 6.90 2.20
-10 15 -9 7.10 1.70
10 15 9 8.50 2.00
-10 16 9 4.60 1.80
10 16 -9 1.20 1.60
-10 16 9 2.00 1.80
-10 16 9 2.20 1.90
-10 16 -9 5.30 1.70
-10 16 -9 0.60 1.30
-10 16 -9 2.30 1.70
10 16 9 7.10 2.90
-10 0 10 160.88 6.20
10 0 10 157.58 6.50
-10 0 -10 165.28 6.50
-10 1 10 3.00 0.60
-10 -1 -10 1.90 0.70
10 -1 10 0.50 0.70
-10 1 10 2.10 0.50
-10 1 -10 2.40 0.80
10 1 10 1.40 0.70
10 1 10 1.00 0.80
-10 -1 10 2.40 0.50
-10 1 -10 2.40 0.60
-10 -2 -10 99.99 4.50
-10 2 10 104.09 4.30
10 -2 10 102.69 4.40
-10 2 10 103.29 4.30
-10 -2 10 105.39 4.10
-10 2 -10 104.59 4.20
10 2 10 106.19 4.60
-10 2 -10 101.59 4.50
10 2 10 102.59 4.60
10 3 -10 13.90 1.10
-10 3 10 13.80 1.30
-10 3 10 18.40 1.20
-10 3 10 12.90 1.20
-10 -3 -10 11.70 1.20
-10 -3 10 12.40 0.90
-10 3 -10 15.80 1.30
10 3 10 15.00 1.50
-10 3 -10 16.20 1.40
10 3 10 10.30 1.30
-10 4 10 28.80 1.80
-10 4 10 29.00 1.60
-10 4 10 25.40 1.80
10 -4 10 28.50 1.80
-10 4 10 27.70 1.40
-10 4 10 27.10 1.60
10 4 -10 27.20 1.70
-10 -4 -10 26.40 1.80
10 4 10 27.60 2.00
-10 4 -10 25.10 1.70
-10 4 -10 29.10 1.70
-10 -4 10 28.80 1.30
10 4 10 27.70 1.50
10 4 10 26.70 1.70
10 -4 -10 28.10 1.80
10 4 10 29.30 2.10
-10 5 10 64.19 2.90
10 -5 10 63.49 3.20
-10 5 10 60.59 3.10
-10 5 10 63.09 3.00
-10 5 10 63.39 3.30
-10 5 10 66.39 2.80
-10 -5 -10 64.59 3.10
10 5 -10 65.19 3.10
-10 5 -10 60.19 3.10
-10 5 -10 64.59 3.00
10 5 10 61.19 3.40
-10 5 -10 67.29 3.00
10 5 10 67.29 3.60
10 5 10 61.39 2.80
10 5 10 66.59 3.10
10 -5 -10 67.19 3.20
-10 -6 -10 34.40 2.10
-10 6 10 39.10 2.30
-10 6 10 35.50 1.90
10 6 -10 34.90 2.10
-10 6 10 35.20 2.40
-10 6 10 37.40 2.10
10 -6 -10 37.60 2.20
-10 6 -10 34.80 2.30
10 -6 -10 35.00 2.60
-10 6 -10 36.90 2.00
10 6 10 31.60 2.50
-10 6 -10 36.90 2.00
10 6 10 37.40 1.90
10 6 10 36.00 2.20
10 6 10 34.00 2.40
-10 7 10 19.10 2.00
-10 -7 -10 20.40 1.70
-10 7 10 20.00 1.80
10 -7 10 19.50 1.80
10 7 -10 19.40 1.90
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-12 14 -6 10.10 1.70
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-12 14 -6 11.70 1.80
-12 15 6 11.70 2.10
-12 15 6 12.70 2.60
-12 15 6 12.10 2.00
12 15 -6 10.90 2.20
-12 15 -6 13.30 2.40
-12 15 -6 11.40 2.00
-12 15 -6 11.40 1.90
12 15 6 14.60 2.90
12 16 -6 7.00 2.00
-12 16 6 5.90 2.30
-12 16 6 8.10 2.00
-12 16 6 6.50 2.00
-12 16 -6 6.90 2.10
-12 16 -6 6.80 1.70
-12 16 -6 6.20 1.80
12 16 6 6.60 2.60
12 0 7 1.60 0.50
-12 0 -7 0.40 0.40
12 0 -7 -0.90 0.30
-12 1 7 133.49 5.30
12 1 -7 136.89 5.20
-12 -1 -7 138.89 5.50
12 -1 7 132.19 5.50
-12 1 -7 142.19 5.50
12 1 7 137.49 5.50
12 -1 -7 142.59 5.50
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-12 2 7 -0.30 0.40
12 2 -7 0.10 0.30
-12 2 7 -0.60 0.30
-12 -2 -7 0.10 0.40
12 -2 7 0.20 0.70
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12 2 7 0.90 0.60
-12 2 -7 0.60 0.40
-12 2 -7 0.60 0.50
12 -2 -7 0.90 0.60
12 2 7 0.90 0.60
-12 2 -7 0.40 0.30
12 -3 7 77.09 3.40
-12 -3 -7 73.49 3.20
12 3 -7 72.59 3.10
-12 3 7 68.39 3.30
-12 3 7 76.69 3.20
-12 3 7 69.79 3.10
-12 3 7 70.59 3.10
-12 3 -7 70.29 3.20
12 3 7 78.49 3.50
12 -3 -7 76.69 3.50
-12 3 -7 71.89 3.10
-12 3 -7 74.89 3.20
12 3 7 72.69 3.40
-12 4 7 153.88 6.00
-12 4 7 149.88 6.30
-12 4 7 152.28 6.20
12 -4 7 178.78 6.40
-12 -4 -7 156.28 6.10
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12 4 -7 154.58 6.10
-12 4 7 154.78 6.00
12 4 7 149.59 5.80
12 4 7 168.28 6.50
-12 4 -7 151.88 6.20
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12 4 7 155.88 6.40
12 -4 -7 149.59 6.50
-12 4 -7 157.48 6.10
12 4 7 157.28 6.10
-12 -5 -7 51.49 2.40
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-12 5 7 45.40 2.40
12 5 -7 50.69 2.50
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12 -5 7 50.99 2.60
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-12 5 -7 48.50 2.40
-12 5 -7 46.70 2.30
12 -5 -7 46.20 2.80
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12 5 7 45.40 2.90
12 5 7 50.59 2.40
12 5 7 47.10 2.70
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-12 -6 -7 22.10 1.40
12 6 -7 22.20 1.50
12 -6 7 18.60 1.70
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-12 6 7 21.40 1.70
12 6 7 20.40 1.20
12 -6 -7 21.00 2.10
-12 6 -7 18.50 1.70
12 6 7 18.60 1.90
-12 6 -7 21.50 1.40
12 6 7 23.30 1.50
12 6 7 22.30 1.20
12 6 7 22.50 1.70
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-12 -7 -7 0.00 0.50
12 -7 7 0.50 0.60
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12 7 7 0.30 0.60
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12 7 7 -0.20 0.80
12 -7 -7 0.70 0.80
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12 7 7 0.70 0.50
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12 7 7 0.20 0.80
12 8 -7 3.40 0.90
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-12 8 7 1.10 1.00
12 -8 7 2.80 0.90
-12 8 7 1.00 0.70
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12 8 -7 5.30 0.80
12 8 7 3.10 0.80
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-12 8 -7 3.30 0.80
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12 -8 -7 3.60 1.20
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12 9 -7 1.10 0.60
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12 9 -7 2.30 0.90
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12 -9 7 1.70 0.90
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12 9 7 2.40 0.90
12 -9 -7 2.30 1.10
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12 9 7 3.60 1.40
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12 -10 7 0.50 0.90
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12 10 -7 1.00 0.70
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12 10 7 1.10 1.30
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12 -10 -7 -1.30 0.80
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-12 11 7 0.90 1.10
-12 11 7 1.10 0.90
12 11 -7 1.00 0.80
12 11 -7 1.40 1.20
12 -11 7 0.90 1.00
12 11 7 0.40 0.90
-12 11 -7 3.20 1.10
-12 11 -7 1.50 0.80
12 -11 -7 -0.10 1.10
12 11 7 1.60 1.30
-12 11 -7 1.30 1.20
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12 12 -7 0.10 1.00
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12 12 -7 0.00 0.90
-12 -12 -7 0.20 1.20
12 -12 7 0.80 1.10
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12 12 7 -2.10 1.30
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12 -12 -7 1.60 1.40
12 13 -7 2.40 1.20
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-12 -13 -7 2.60 1.50
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12 -13 -7 1.70 1.60
12 13 7 -0.30 1.10
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-12 13 -7 0.30 1.00
-12 13 -7 1.20 1.00
12 13 7 0.20 1.70
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12 14 -7 2.80 1.40
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-12 14 7 2.30 1.30
12 14 7 2.00 1.30
-12 14 -7 4.20 1.40
-12 14 -7 4.10 1.30
-12 14 -7 3.60 1.70
12 14 7 3.20 1.90
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-12 15 7 6.00 1.70
12 15 -7 -1.40 1.40
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-12 15 -7 5.30 1.50
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-12 15 -7 1.90 1.80
-12 15 -7 2.30 1.40
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12 16 -7 2.60 1.70
-12 16 7 2.80 1.90
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12 16 7 2.00 2.00
-12 16 -7 0.40 1.40
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-12 0 -8 7.20 0.90
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-12 1 8 170.88 6.40
-12 -1 -8 167.88 6.70
-12 1 -8 164.68 6.70
12 1 8 174.88 6.80
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-12 -2 -8 8.00 1.00
-12 2 -8 5.60 0.70
12 2 8 6.50 0.90
12 2 8 4.20 0.90
-12 2 -8 6.80 0.90
-12 3 8 87.89 3.90
-12 -3 -8 91.49 3.90
12 3 -8 86.59 3.80
-12 3 8 88.79 3.80
12 -3 8 92.89 4.00
-12 3 8 94.49 3.80
-12 3 8 93.19 3.80
12 3 8 86.29 4.00
12 -3 -8 89.09 4.20
-12 3 -8 88.59 3.80
-12 3 -8 93.19 3.70
-12 3 -8 88.89 3.90
12 3 8 97.69 4.30
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-12 4 8 -0.30 0.50
-12 -4 -8 0.10 0.50
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12 -4 8 0.90 0.60
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12 4 8 -1.40 0.70
12 4 8 -0.80 0.40
12 4 8 0.50 0.70
12 4 8 1.10 0.50
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12 -4 -8 1.10 0.70
12 5 -8 21.40 1.50
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12 -5 8 22.40 1.70
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-12 -5 -8 23.80 1.50
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-12 5 8 21.40 1.70
12 -5 -8 18.00 1.80
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12 5 8 26.50 1.90
-12 5 -8 21.60 1.40
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12 5 8 24.80 1.30
12 5 8 24.90 1.60
12 5 8 22.50 1.90
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-12 -6 -8 127.39 5.30
12 -6 8 133.99 5.60
12 6 -8 126.89 5.40
-12 6 8 131.49 5.40
-12 6 8 126.99 5.20
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12 6 8 132.19 5.10
-12 6 -8 124.69 5.20
12 6 8 127.19 5.80
-12 6 -8 130.59 5.50
12 6 8 122.49 5.30
12 6 8 122.99 5.60
12 -6 -8 125.19 5.90
-12 6 -8 132.89 5.30
-12 6 -8 129.19 5.10
12 7 -8 42.10 2.50
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-12 7 8 45.00 2.60
-12 7 8 43.10 2.80
-12 -7 -8 44.90 2.30
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12 -7 8 41.00 2.60
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-12 7 -8 45.70 2.30
-12 7 -8 44.40 2.30
12 -7 -8 43.90 2.90
12 7 8 47.60 2.50
12 7 8 46.50 2.80
12 7 8 45.70 2.20
12 7 8 47.40 3.10
12 -8 8 2.40 0.90
12 8 -8 2.20 1.00
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12 8 8 0.30 1.20
12 -8 -8 3.90 1.20
12 8 8 2.30 0.90
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12 8 8 3.20 0.70
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12 9 -8 2.70 1.10
12 -9 8 3.80 1.10
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12 9 -8 3.10 0.80
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12 -9 -8 3.10 1.30
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12 -10 8 14.20 1.80
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12 -10 -8 14.00 2.20
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12 10 8 18.00 1.90
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12 11 -8 -0.10 0.90
12 11 -8 0.30 0.80
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12 -11 8 0.20 1.00
12 -11 -8 1.30 1.40
-12 11 -8 0.30 1.10
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12 11 8 -1.20 0.90
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-12 11 -8 1.00 0.90
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12 12 -8 23.00 2.10
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12 12 -8 27.20 2.60
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12 -12 -8 22.40 2.90
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12 12 8 22.80 2.80
12 13 -8 4.90 1.50
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12 13 8 2.80 1.50
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12 -13 -8 3.30 1.70
12 13 8 5.90 2.10
-12 13 -8 6.70 1.70
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12 14 -8 27.40 2.90
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-12 14 8 24.50 2.70
-12 14 8 23.40 2.80
-12 14 -8 27.00 3.00
12 14 8 24.00 2.60
-12 14 -8 26.10 2.50
-12 14 -8 24.70 2.50
12 14 8 25.60 3.30
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12 16 -8 1.30 1.70
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12 -2 9 69.09 3.20
-12 -2 -9 65.89 3.00
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12 2 9 61.79 3.30
-12 2 -9 63.89 3.00
-12 2 -9 67.39 2.80
12 2 9 57.89 3.10
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-12 3 9 97.59 4.00
12 -3 9 95.09 4.20
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-12 -3 -9 104.09 4.20
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12 3 9 90.79 4.20
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12 -4 9 6.20 1.10
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12 4 -9 6.70 0.90
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12 4 9 7.00 0.70
12 4 9 8.40 0.90
12 -4 -9 6.20 1.10
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12 -5 9 18.70 1.70
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12 5 -9 20.70 1.50
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12 5 9 17.90 1.20
12 5 9 21.10 1.70
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12 -5 -9 16.30 1.90
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12 -6 9 7.80 1.20
12 6 -9 9.00 1.10
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12 -6 -9 7.40 1.30
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12 -7 9 3.70 0.90
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12 7 9 2.80 1.10
12 -7 -9 4.40 1.20
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12 -8 9 14.90 1.70
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12 8 9 16.50 1.40
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12 8 9 15.10 2.20
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12 -8 -9 18.30 2.10
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12 8 9 20.30 1.80
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12 -9 -9 0.00 1.10
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12 -10 -9 1.40 1.30
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12 10 9 3.00 1.10
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12 -11 9 15.50 2.10
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12 -11 -9 22.20 2.80
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12 11 9 22.60 2.20
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12 12 -9 8.10 1.40
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12 -12 -9 7.40 1.90
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12 -13 -9 1.10 1.40
12 13 9 0.20 1.20
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12 14 9 2.40 1.50
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12 1 10 87.39 3.90
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12 2 10 171.48 7.00
-12 2 -10 171.08 6.60
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12 3 10 23.90 2.00
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12 -4 10 2.60 0.90
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12 4 10 1.60 0.80
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12 5 -10 6.70 1.00
12 -5 10 6.30 1.10
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12 5 10 9.10 1.10
12 -5 -10 7.90 1.30
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14 -8 -7 36.40 2.70
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15 -5 -8 45.30 2.70
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15 -7 -8 1.10 0.90
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15 -8 -8 19.30 2.20
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15 -11 -8 3.00 1.40
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15 -13 -8 10.30 2.30
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15 -2 -9 22.20 1.70
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15 -4 9 33.10 2.20
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15 -4 -9 31.00 2.20
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15 -5 -9 0.60 0.90
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15 -7 -9 6.60 1.40
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15 -9 -9 -1.20 0.80
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15 -12 -9 6.20 1.90
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12 1 29 0.74 0.00
13 1 29 -1.52 0.00
14 1 29 -0.15 0.00
15 1 29 -0.71 0.00
16 1 29 0.46 0.00
0 2 29 1.76 0.00
1 2 29 0.52 0.00
2 2 29 1.08 0.00
3 2 29 1.83 0.00
4 2 29 -0.45 0.00
5 2 29 1.62 0.00
6 2 29 -1.56 0.00
7 2 29 1.65 0.00
8 2 29 -1.38 0.00
9 2 29 1.37 0.00
10 2 29 -0.18 0.00
11 2 29 1.65 0.00
12 2 29 1.11 0.00
13 2 29 1.28 0.00
14 2 29 1.41 0.00
15 2 29 0.52 0.00
1 3 29 -0.59 0.00
2 3 29 -0.71 0.00
3 3 29 -0.37 0.00
4 3 29 -1.27 0.00
5 3 29 -0.35 0.00
6 3 29 -1.92 0.00
7 3 29 -0.09 0.00
8 3 29 -2.35 0.00
9 3 29 -0.69 0.00
10 3 29 -2.82 0.00
11 3 29 -0.89 0.00
12 3 29 -2.20 0.00
13 3 29 -1.66 0.00
0 4 29 -1.59 0.00
1 4 29 0.53 0.00
2 4 29 -1.02 0.00
3 4 29 0.49 0.00
4 4 29 0.27 0.00
5 4 29 1.63 0.00
6 4 29 1.16 0.00
7 4 29 1.49 0.00
8 4 29 1.47 0.00
0 0 30 0.04 0.00
1 0 30 -0.62 0.00
2 0 30 0.18 0.00
3 0 30 -0.73 0.00
66 2 0 1.37 0.00
61 7 0 -0.77 0.00
57 9 0 1.98 0.00
40 14 0 1.00 0.00
17 17 0 -0.10 0.00
66 1 1 -0.53 0.00
66 2 1 0.60 0.00
61 7 1 -1.58 0.00
59 8 1 2.09 0.00
57 9 1 1.57 0.00
40 14 1 1.39 0.00
34 15 1 0.85 0.00
27 16 1 -0.57 0.00
16 17 1 -1.54 0.00
17 17 1 -1.26 0.00
66 0 2 -2.22 0.00
66 1 2 -1.12 0.00
65 3 2 -0.17 0.00
62 6 2 -0.05 0.00
59 8 2 -2.42 0.00
57 9 2 0.76 0.00
48 12 2 -0.92 0.00
44 13 2 0.31 0.00
40 14 2 1.29 0.00
34 15 2 0.17 0.00
27 16 2 -0.91 0.00
15 17 2 0.69 0.00
16 17 2 0.37 0.00
17 17 2 2.09 0.00
66 1 3 0.28 0.00
65 3 3 1.61 0.00
64 4 3 -0.82 0.00
63 5 3 -0.85 0.00
62 6 3 1.94 0.00
54 10 3 -3.24 0.00
51 11 3 2.37 0.00
48 12 3 -1.18 0.00
44 13 3 -1.45 0.00
34 15 3 -2.17 0.00
26 16 3 -3.37 0.00
27 16 3 0.57 0.00
14 17 3 0.34 0.00
15 17 3 1.22 0.00
16 17 3 1.32 0.00
65 3 4 -0.61 0.00
64 4 4 -0.48 0.00
63 5 4 2.13 0.00
60 7 4 0.22 0.00
56 9 4 -0.71 0.00
54 10 4 0.92 0.00
51 11 4 -0.88 0.00
44 13 4 1.29 0.00
39 14 4 1.53 0.00
33 15 4 -0.21 0.00
26 16 4 -2.45 0.00
13 17 4 -1.08 0.00
14 17 4 2.35 0.00
15 17 4 -0.70 0.00
65 2 5 1.53 0.00
60 7 5 0.70 0.00
50 8 5 -0.83 0.00
58 8 5 -0.74 0.00
56 9 5 1.52 0.00
47 12 5 0.39 0.00
43 13 5 0.45 0.00
33 15 5 0.12 0.00
25 16 5 0.02 0.00
11 17 5 0.06 0.00
12 17 5 -0.74 0.00
13 17 5 0.10 0.00
65 0 6 -0.91 0.00
65 1 6 -0.78 0.00
11 2 6 -2.80 0.00
64 3 6 0.37 0.00
63 4 6 1.35 0.00
62 5 6 -0.26 0.00
61 6 6 -0.77 0.00
53 10 6 0.46 0.00
50 11 6 0.23 0.00
38 14 6 0.20 0.00
32 15 6 1.15 0.00
24 16 6 0.48 0.00
8 17 6 -0.95 0.00
9 17 6 1.06 0.00
10 17 6 0.16 0.00
11 17 6 1.11 0.00
64 2 7 -0.62 0.00
59 7 7 -1.35 0.00
57 8 7 0.93 0.00
55 9 7 0.72 0.00
52 10 7 0.64 0.00
46 12 7 -1.45 0.00
42 13 7 0.39 0.00
37 14 7 -0.92 0.00
31 15 7 -2.37 0.00
22 16 7 -3.29 0.00
23 16 7 1.55 0.00
1 17 7 -1.05 0.00
2 17 7 1.32 0.00
3 17 7 -0.42 0.00
4 17 7 2.45 0.00
5 17 7 0.40 0.00
6 17 7 2.19 0.00
7 17 7 1.05 0.00
8 17 7 2.13 0.00
64 0 8 2.04 0.00
64 1 8 0.53 0.00
63 3 8 -1.48 0.00
62 4 8 0.51 0.00
61 5 8 0.17 0.00
60 6 8 0.24 0.00
58 7 8 3.39 0.00
54 9 8 -2.16 0.00
45 12 8 0.17 0.00
41 13 8 -1.02 0.00
36 14 8 0.26 0.00
30 15 8 -0.78 0.00
21 16 8 -0.49 0.00
35 1 9 2.06 0.00
63 1 9 -1.49 0.00
63 2 9 -1.88 0.00
59 6 9 -0.28 0.00
51 10 9 0.20 0.00
48 11 9 0.67 0.00
44 12 9 -0.87 0.00
40 13 9 -2.90 0.00
35 14 9 0.21 0.00
28 15 9 -1.52 0.00
18 16 9 -2.73 0.00
19 16 9 -0.32 0.00
62 2 10 -0.57 0.00
57 7 10 -0.43 0.00
55 8 10 -4.99 0.00
50 10 10 -1.42 0.00
47 11 10 1.27 0.00
43 12 10 -1.49 0.00
39 13 10 -0.48 0.00
33 14 10 -1.19 0.00
26 15 10 1.84 0.00
27 15 10 -1.81 0.00
16 16 10 -1.28 0.00
17 16 10 0.22 0.00
15 2 11 -0.37 0.00
61 2 11 -0.84 0.00
60 4 11 0.06 0.00
59 5 11 -0.45 0.00
56 7 11 1.88 0.00
54 8 11 -1.29 0.00
49 10 11 -0.49 0.00
46 11 11 -0.83 0.00
42 12 11 1.42 0.00
37 13 11 -0.08 0.00
32 14 11 0.08 0.00
24 15 11 -1.99 0.00
25 15 11 0.30 0.00
12 16 11 0.72 0.00
13 16 11 0.36 0.00
61 0 12 -0.30 0.00
26 1 12 1.06 0.00
61 1 12 0.53 0.00
60 3 12 -0.03 0.00
59 4 12 1.41 0.00
58 5 12 -1.71 0.00
1 6 12 2.20 0.00
55 7 12 0.26 0.00
53 8 12 0.47 0.00
48 10 12 -0.98 0.00
41 12 12 0.25 0.00
36 13 12 2.11 0.00
30 14 12 -0.58 0.00
22 15 12 -0.76 0.00
4 16 12 -1.12 0.00
5 16 12 1.58 0.00
6 16 12 -1.48 0.00
7 16 12 2.48 0.00
8 16 12 0.18 0.00
9 16 12 1.46 0.00
60 1 13 -0.24 0.00
59 3 13 0.48 0.00
58 4 13 -0.52 0.00
57 5 13 0.07 0.00
49 9 13 -0.02 0.00
43 11 13 -1.99 0.00
39 12 13 -0.65 0.00
34 13 13 0.82 0.00
28 14 13 -0.13 0.00
19 15 13 2.62 0.00
20 15 13 0.46 0.00
59 0 14 -2.09 0.00
58 2 14 -0.54 0.00
57 4 14 0.01 0.00
54 6 14 -0.16 0.00
48 9 14 -0.35 0.00
45 10 14 -1.29 0.00
37 12 14 -2.71 0.00
32 13 14 0.84 0.00
25 14 14 -2.89 0.00
26 14 14 -0.92 0.00
15 15 14 0.20 0.00
16 15 14 -0.89 0.00
57 2 15 -2.52 0.00
53 6 15 -0.05 0.00
51 7 15 2.05 0.00
49 8 15 -0.03 0.00
43 10 15 1.25 0.00
40 11 15 -0.45 0.00
35 12 15 -1.32 0.00
30 13 15 0.16 0.00
22 14 15 0.64 0.00
23 14 15 1.70 0.00
9 15 15 0.24 0.00
10 15 15 -0.29 0.00
11 15 15 0.36 0.00
56 0 16 -1.18 0.00
56 1 16 1.32 0.00
56 2 16 -0.51 0.00
55 3 16 -1.29 0.00
54 4 16 2.57 0.00
53 5 16 -3.43 0.00
45 9 16 0.60 0.00
42 10 16 -1.40 0.00
38 11 16 2.53 0.00
33 12 16 -1.26 0.00
27 13 16 -0.60 0.00
19 14 16 -0.59 0.00
15 1 17 4.39 0.00
54 2 17 -0.58 0.00
30 3 17 0.45 0.00
50 6 17 1.35 0.00
48 7 17 -1.13 0.00
46 8 17 -0.65 0.00
43 9 17 0.66 0.00
40 10 17 1.23 0.00
36 11 17 0.23 0.00
31 12 17 0.01 0.00
24 13 17 -1.51 0.00
13 14 17 0.87 0.00
14 14 17 0.35 0.00
15 14 17 0.13 0.00
53 0 18 1.03 0.00
53 1 18 0.63 0.00
52 3 18 1.32 0.00
51 4 18 -0.65 0.00
50 5 18 0.46 0.00
48 6 18 0.58 0.00
46 7 18 0.47 0.00
44 8 18 0.85 0.00
41 9 18 -0.27 0.00
37 10 18 -0.71 0.00
33 11 18 1.30 0.00
28 12 18 0.71 0.00
20 13 18 -1.72 0.00
21 13 18 -0.40 0.00
0 14 18 2.14 0.00
1 14 18 0.31 0.00
2 14 18 2.00 0.00
3 14 18 0.34 0.00
4 14 18 3.00 0.00
5 14 18 1.10 0.00
6 14 18 2.48 0.00
7 14 18 1.02 0.00
8 14 18 1.84 0.00
51 2 19 1.66 0.00
50 3 19 0.27 0.00
49 4 19 -1.33 0.00
48 5 19 -0.35 0.00
46 6 19 1.26 0.00
44 7 19 -0.12 0.00
42 8 19 -1.13 0.00
39 9 19 1.12 0.00
35 10 19 0.26 0.00
30 11 19 0.44 0.00
24 12 19 0.88 0.00
25 12 19 0.61 0.00
15 13 19 -1.75 0.00
16 13 19 -0.66 0.00
49 2 20 -3.53 0.00
47 4 20 1.09 0.00
46 5 20 -0.34 0.00
44 6 20 -0.01 0.00
42 7 20 -0.28 0.00
39 8 20 0.36 0.00
36 9 20 -1.86 0.00
32 10 20 -0.49 0.00
27 11 20 -0.67 0.00
20 12 20 -0.61 0.00
21 12 20 0.84 0.00
5 13 20 1.34 0.00
6 13 20 1.82 0.00
7 13 20 1.50 0.00
8 13 20 1.04 0.00
9 13 20 0.98 0.00
47 2 21 0.04 0.00
46 3 21 1.24 0.00
45 4 21 -0.42 0.00
44 5 21 1.25 0.00
42 6 21 0.09 0.00
40 7 21 0.01 0.00
37 8 21 -1.28 0.00
33 9 21 -0.89 0.00
29 10 21 -0.33 0.00
23 11 21 -0.60 0.00
14 12 21 0.72 0.00
15 12 21 -0.55 0.00
45 1 22 -0.88 0.00
45 2 22 0.24 0.00
44 3 22 -0.22 0.00
43 4 22 -1.72 0.00
41 5 22 -0.02 0.00
39 6 22 -0.06 0.00
37 7 22 0.85 0.00
34 8 22 0.07 0.00
30 9 22 -1.97 0.00
25 10 22 -1.32 0.00
18 11 22 0.67 0.00
19 11 22 -0.32 0.00
0 12 22 0.31 0.00
1 12 22 0.31 0.00
2 12 22 0.23 0.00
3 12 22 -0.61 0.00
4 12 22 -0.38 0.00
5 12 22 -0.10 0.00
6 12 22 -0.62 0.00
43 1 23 0.50 0.00
42 2 23 1.61 0.00
41 3 23 -0.52 0.00
40 4 23 -1.39 0.00
36 6 23 -2.33 0.00
34 7 23 0.74 0.00
30 8 23 -1.25 0.00
31 8 23 -1.85 0.00
26 9 23 0.97 0.00
20 10 23 1.77 0.00
21 10 23 -0.57 0.00
10 11 23 -0.37 0.00
11 11 23 -1.42 0.00
12 11 23 -0.50 0.00
40 0 24 0.20 0.00
40 1 24 0.75 0.00
37 4 24 -1.41 0.00
35 5 24 -1.53 0.00
33 6 24 1.07 0.00
30 7 24 -0.64 0.00
26 8 24 -1.26 0.00
27 8 24 -0.26 0.00
21 9 24 0.36 0.00
22 9 24 -1.08 0.00
13 10 24 3.01 0.00
14 10 24 0.95 0.00
37 1 25 0.88 0.00
36 2 25 -1.44 0.00
35 3 25 1.41 0.00
34 4 25 -0.39 0.00
32 5 25 -0.89 0.00
29 6 25 -1.68 0.00
26 7 25 0.90 0.00
21 8 25 -2.24 0.00
22 8 25 -0.16 0.00
14 9 25 0.31 0.00
15 9 25 -1.07 0.00
34 0 26 -0.15 0.00
33 1 26 1.41 0.00
33 2 26 0.28 0.00
32 3 26 1.01 0.00
30 4 26 -0.59 0.00
28 5 26 3.32 0.00
25 6 26 -2.86 0.00
20 7 26 -0.75 0.00
21 7 26 -0.77 0.00
14 8 26 1.90 0.00
15 8 26 0.58 0.00
1 9 26 -0.14 0.00
2 9 26 -0.33 0.00
29 1 27 1.30 0.00
29 2 27 1.40 0.00
27 3 27 0.24 0.00
25 4 27 -0.53 0.00
26 4 27 0.35 0.00
23 5 27 -2.11 0.00
19 6 27 -0.70 0.00
12 7 27 -2.18 0.00
13 7 27 -0.00 0.00
14 7 27 -1.89 0.00
25 0 28 1.02 0.00
24 1 28 -1.34 0.00
25 1 28 0.70 0.00
23 2 28 -0.04 0.00
24 2 28 -0.91 0.00
22 3 28 1.65 0.00
19 4 28 -0.64 0.00
20 4 28 0.10 0.00
15 5 28 -1.00 0.00
16 5 28 -1.38 0.00
8 6 28 -0.53 0.00
9 6 28 1.88 0.00
10 6 28 0.09 0.00
11 6 28 0.55 0.00
17 1 29 -0.17 0.00
18 1 29 -0.38 0.00
16 2 29 0.94 0.00
17 2 29 -0.36 0.00
14 3 29 -1.53 0.00
15 3 29 -1.07 0.00
9 4 29 1.96 0.00
10 4 29 0.91 0.00
11 4 29 0.88 0.00
1 5 29 1.22 0.00
2 5 29 -0.37 0.00
3 5 29 0.36 0.00
4 0 30 -0.08 0.00
5 0 30 -0.26 0.00
6 0 30 0.17 0.00
7 0 30 0.90 0.00
8 0 30 -0.29 0.00
1 1 30 -0.30 0.00
2 1 30 0.33 0.00
3 1 30 -0.45 0.00
4 1 30 0.05 0.00
5 1 30 -0.19 0.00
6 1 30 -0.67 0.00
7 1 30 -0.52 0.00
8 1 30 -1.35 0.00
0 2 30 0.68 0.00
1 2 30 0.27 0.00
2 2 30 0.38 0.00
3 2 30 0.37 0.00
4 2 30 0.80 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.249 0.053 0.220 31 3 ' '
2 0.249 -0.054 0.720 31 3 ' '
3 0.500 -0.000 0.221 1380 478 ' '
4 0.751 0.053 0.280 31 3 ' '
5 0.750 -0.054 0.780 31 3 ' '
6 -0.000 0.500 0.753 1380 478 ' '
7 0.250 0.446 0.720 31 3 ' '
8 0.749 0.446 0.780 31 3 ' '
9 0.250 0.553 0.220 31 3 ' '
10 0.749 0.553 0.280 31 3 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
11 2 6 7.776
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL x_dummy P b c n R = 0.07
CELL 49.2850 13.0502 22.4161 90.00 90.00 90.00
SPGR Pbcn
# Solvent Accessible Volume = 3058
# Electrons Found in S.A.V. = 981
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.966 0.308 0.473 ! 2.68 eA-3
C102 0.949 0.390 0.315 ! 2.54 eA-3
C103 0.453 0.858 0.232 ! 2.44 eA-3
C104 0.041 0.311 0.138 ! 2.43 eA-3
C105 0.984 0.700 0.084 ! 2.36 eA-3
C106 0.464 0.855 0.069 ! 2.33 eA-3
C107 1.000 0.656 0.250 ! 2.33 eA-3
C108 0.991 0.360 0.638 ! 2.25 eA-3
C109 0.551 0.856 0.374 ! 2.15 eA-3
C110 0.499 0.206 0.303 ! 2.06 eA-3
C111 0.025 0.312 0.952 ! 2.06 eA-3
C112 0.975 0.688 0.048 ! 2.06 eA-3
C113 0.558 0.078 0.727 ! 1.88 eA-3
C114 0.438 0.885 0.238 ! 1.81 eA-3
C115 0.049 0.418 0.332 ! 1.26 eA-3
C116 0.515 0.074 0.143 ! 1.21 eA-3
Q117 0.497 0.480 0.422 ! 0.96 eA-3
C118 0.438 0.858 0.045 ! 0.96 eA-3
C119 0.480 0.929 0.897 ! 0.89 eA-3
C120 0.020 0.516 0.391 ! 0.85 eA-3
Q121 0.987 0.994 0.185 ! 0.79 eA-3
C122 0.496 0.051 0.206 ! 0.79 eA-3
C123 0.972 0.499 0.192 ! 0.78 eA-3
C124 0.015 0.564 0.301 ! 0.78 eA-3
Q125 0.992 0.928 0.571 ! 0.76 eA-3
Q126 0.981 0.064 0.191 ! 0.76 eA-3
Q127 0.002 0.996 0.868 ! 0.76 eA-3
Q128 0.036 0.125 0.319 ! 0.74 eA-3
C129 0.969 0.408 0.194 ! 0.71 eA-3
C130 0.966 0.533 0.105 ! 0.69 eA-3
C131 0.486 0.017 0.252 ! 0.69 eA-3
C132 0.483 0.110 0.194 ! 0.66 eA-3
C133 0.515 0.885 0.445 ! 0.66 eA-3
C134 0.523 0.996 0.292 ! 0.65 eA-3
C135 0.487 0.894 0.126 ! 0.64 eA-3
C136 0.004 0.582 0.472 ! 0.62 eA-3
C137 0.967 0.452 0.271 ! 0.62 eA-3
Q138 0.531 0.263 0.092 ! 0.62 eA-3
C139 0.999 0.579 0.805 ! 0.62 eA-3
C140 0.987 0.635 0.355 ! 0.61 eA-3
C141 0.518 0.887 0.228 ! 0.60 eA-3
C142 0.487 0.033 0.166 ! 0.59 eA-3
C143 0.468 0.020 0.256 ! 0.58 eA-3
C144 0.487 0.998 0.290 ! 0.57 eA-3
C145 0.513 0.999 0.040 ! 0.57 eA-3
C146 0.488 0.067 0.671 ! 0.57 eA-3
C147 0.026 0.559 0.267 ! 0.56 eA-3
C148 0.494 0.979 0.918 ! 0.55 eA-3
C149 0.507 0.941 0.232 ! 0.54 eA-3
C150 0.985 0.547 0.380 ! 0.54 eA-3
Q151 0.443 0.222 0.474 ! 0.53 eA-3
C152 0.009 0.361 0.096 ! 0.53 eA-3
C153 0.017 0.315 0.218 ! 0.53 eA-3
C154 0.488 0.936 0.239 ! 0.53 eA-3
C155 0.999 0.517 0.773 ! 0.52 eA-3
C156 0.552 0.018 0.230 ! 0.51 eA-3
C157 0.518 0.279 0.215 ! 0.50 eA-3
)
;
_shelx_fab_checksum 24323
#######################################################################
#
# 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_rom219_sq
_database_code_depnum_ccdc_archive 'CCDC 2122220'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record
;
2021-11-25 deposited with the CCDC. 2022-04-27 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2018/1
_shelx_SHELXL_version_number 2018/1
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C136 H176 K4 N8 O12 P4, C6 H14'
_chemical_formula_sum 'C142 H190 K4 N8 O12 P4'
_chemical_formula_weight 2481.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 17.4664(8)
_cell_length_b 33.4388(14)
_cell_length_c 26.6896(12)
_cell_angle_alpha 90
_cell_angle_beta 97.2220(10)
_cell_angle_gamma 90
_cell_volume 15464.5(12)
_cell_formula_units_Z 4
_cell_measurement_temperature 110(2)
_cell_measurement_reflns_used 211335
_cell_measurement_theta_min 1.440
_cell_measurement_theta_max 25.744
_exptl_crystal_description rod
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.066
_exptl_crystal_F_000 5320
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.496
_exptl_crystal_size_mid 0.149
_exptl_crystal_size_min 0.136
_exptl_absorpt_coefficient_mu 0.211
_shelx_estimated_absorpt_T_min 0.903
_shelx_estimated_absorpt_T_max 0.972
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.963
_exptl_absorpt_correction_T_max 0.972
_exptl_absorpt_process_details 'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 110(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source 'ImuS micro-focus'
_diffrn_measurement_device_type 'ApexDuo, Bruker-AXS'
_diffrn_measurement_method '0.5 deg. \f and \w scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number 211335
_diffrn_reflns_av_unetI/netI 0.0580
_diffrn_reflns_av_R_equivalents 0.0821
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_k_min -40
_diffrn_reflns_limit_k_max 40
_diffrn_reflns_limit_l_min -32
_diffrn_reflns_limit_l_max 31
_diffrn_reflns_theta_min 1.440
_diffrn_reflns_theta_max 25.744
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 29478
_reflns_number_gt 20079
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
The structure contains additional 2 molecules of disordered
n-hexane solvent, which could not be modelled by discrete atoms.
Their contribution was subtracted from the diffraction
pattern by the Squeeze technique, using the PLATON software
(Spek, 2009).
One of the t-butyl fragments also reveals partial disorder.
;
_computing_data_collection 'Apex3, Bruker-AXS'
_computing_cell_refinement 'Saint, Bruker-AXS'
_computing_data_reduction 'Saint, Bruker-AXS'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+12.6487P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens mixed
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 29478
_refine_ls_number_parameters 1595
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0888
_refine_ls_R_factor_gt 0.0530
_refine_ls_wR_factor_ref 0.1507
_refine_ls_wR_factor_gt 0.1294
_refine_ls_goodness_of_fit_ref 1.018
_refine_ls_restrained_S_all 1.018
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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
P1 P 0.61115(4) 0.60170(2) 0.80239(3) 0.02688(16) Uani 1 1 d . . . . .
O2 O 0.58951(10) 0.55562(5) 0.78290(7) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.51161(15) 0.54658(8) 0.77553(10) 0.0274(6) Uani 1 1 d . . . . .
C4 C 0.48210(16) 0.51122(8) 0.75384(10) 0.0282(6) Uani 1 1 d . . . . .
C5 C 0.40171(16) 0.50679(8) 0.75176(10) 0.0324(7) Uani 1 1 d . . . . .
H5 H 0.378804 0.483036 0.737207 0.039 Uiso 1 1 calc R U . . .
C7 C 0.38692(16) 0.57013(9) 0.79142(11) 0.0358(7) Uani 1 1 d . . . . .
H7 H 0.355481 0.589977 0.804079 0.043 Uiso 1 1 calc R U . . .
C6 C 0.35389(17) 0.53514(9) 0.76975(11) 0.0361(7) Uani 1 1 d . . . . .
C8 C 0.46596(16) 0.57560(8) 0.79427(10) 0.0294(6) Uani 1 1 d . . . . .
C9 C 0.53412(17) 0.47906(8) 0.73531(11) 0.0328(7) Uani 1 1 d . . . . .
C10 C 0.58300(19) 0.49671(9) 0.69703(11) 0.0409(7) Uani 1 1 d . . . . .
H10A H 0.614662 0.475587 0.684634 0.061 Uiso 1 1 calc R U . . .
H10B H 0.616593 0.517674 0.713310 0.061 Uiso 1 1 calc R U . . .
H10C H 0.549041 0.508183 0.668632 0.061 Uiso 1 1 calc R U . . .
C11 C 0.48745(19) 0.44434(9) 0.70985(13) 0.0456(8) Uani 1 1 d . . . . .
H11A H 0.452688 0.454377 0.680900 0.068 Uiso 1 1 calc R U . . .
H11B H 0.457081 0.431840 0.734081 0.068 Uiso 1 1 calc R U . . .
H11C H 0.522638 0.424528 0.698245 0.068 Uiso 1 1 calc R U . . .
C12 C 0.58740(19) 0.46222(9) 0.78086(12) 0.0441(8) Uani 1 1 d . . . . .
H12A H 0.619634 0.440918 0.769435 0.066 Uiso 1 1 calc R U . . .
H12B H 0.555988 0.451374 0.805626 0.066 Uiso 1 1 calc R U . . .
H12C H 0.620449 0.483652 0.796492 0.066 Uiso 1 1 calc R U . . .
C13 C 0.26695(18) 0.52710(10) 0.76862(14) 0.0467(8) Uani 1 1 d . . . . .
C14 C 0.2368(2) 0.49949(15) 0.7251(2) 0.0940(17) Uani 1 1 d . . . . .
H14A H 0.180273 0.499085 0.721332 0.141 Uiso 1 1 calc R U . . .
H14B H 0.256587 0.472378 0.732193 0.141 Uiso 1 1 calc R U . . .
H14C H 0.254194 0.509248 0.693799 0.141 Uiso 1 1 calc R U . . .
C15 C 0.2535(2) 0.50863(15) 0.8186(2) 0.0937(16) Uani 1 1 d . . . . .
H15A H 0.198183 0.504099 0.818931 0.141 Uiso 1 1 calc R U . . .
H15B H 0.272743 0.526762 0.846181 0.141 Uiso 1 1 calc R U . . .
H15C H 0.281041 0.483075 0.822978 0.141 Uiso 1 1 calc R U . . .
C16 C 0.22117(19) 0.56578(11) 0.76140(17) 0.0655(11) Uani 1 1 d . . . . .
H16A H 0.233862 0.579505 0.731068 0.098 Uiso 1 1 calc R U . . .
H16B H 0.234293 0.583046 0.790899 0.098 Uiso 1 1 calc R U . . .
H16C H 0.165851 0.559717 0.757582 0.098 Uiso 1 1 calc R U . . .
N17 N 0.51280(13) 0.60647(7) 0.81480(9) 0.0303(5) Uani 1 1 d . . . . .
C18 C 0.50290(17) 0.63192(8) 0.85480(11) 0.0326(7) Uani 1 1 d . . . . .
C19 C 0.43598(18) 0.64778(9) 0.86945(12) 0.0385(7) Uani 1 1 d . . . . .
H19 H 0.386958 0.640731 0.852138 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4418(2) 0.67427(9) 0.91004(13) 0.0459(8) Uani 1 1 d . . . . .
H20 H 0.396086 0.684693 0.920942 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5123(2) 0.68564(9) 0.93465(13) 0.0467(8) Uani 1 1 d . . . . .
H21 H 0.514880 0.704498 0.961438 0.056 Uiso 1 1 calc R U . . .
C23 C 0.57486(17) 0.64224(8) 0.88161(10) 0.0315(6) Uani 1 1 d . . . . .
C22 C 0.57960(18) 0.66974(8) 0.92058(11) 0.0365(7) Uani 1 1 d . . . . .
H22 H 0.628406 0.677614 0.937469 0.044 Uiso 1 1 calc R U . . .
N24 N 0.63521(13) 0.62295(7) 0.86160(8) 0.0294(5) Uani 1 1 d . . . . .
C25 C 0.70558(16) 0.61025(8) 0.88723(10) 0.0290(6) Uani 1 1 d . . . . .
C26 C 0.73315(18) 0.61302(8) 0.93816(11) 0.0352(7) Uani 1 1 d . . . . .
H26 H 0.704325 0.626577 0.960857 0.042 Uiso 1 1 calc R U . . .
C27 C 0.80438(19) 0.59540(9) 0.95546(11) 0.0391(7) Uani 1 1 d . . . . .
C29 C 0.81763(17) 0.57165(8) 0.86947(11) 0.0330(7) Uani 1 1 d . . . . .
C28 C 0.84513(19) 0.57600(9) 0.92118(11) 0.0393(7) Uani 1 1 d . . . . .
H28 H 0.894202 0.565060 0.933214 0.047 Uiso 1 1 calc R U . . .
C30 C 0.74591(16) 0.58894(8) 0.85437(10) 0.0289(6) Uani 1 1 d . . . . .
O31 O 0.70610(10) 0.58634(5) 0.80696(7) 0.0291(4) Uani 1 1 d . . . . .
C32 C 0.8328(2) 0.59637(10) 1.01262(12) 0.0509(9) Uani 1 1 d . . . . .
C33 C 0.8287(2) 0.63897(10) 1.03214(12) 0.0550(10) Uani 1 1 d . . . . .
H33A H 0.860340 0.656493 1.013664 0.083 Uiso 1 1 calc R U . . .
H33B H 0.848077 0.639667 1.068221 0.083 Uiso 1 1 calc R U . . .
H33C H 0.775023 0.648195 1.027117 0.083 Uiso 1 1 calc R U . . .
C34 C 0.7795(3) 0.56909(12) 1.03964(13) 0.0730(13) Uani 1 1 d . . . . .
H34A H 0.726237 0.578835 1.032997 0.109 Uiso 1 1 calc R U . . .
H34B H 0.796213 0.569467 1.076084 0.109 Uiso 1 1 calc R U . . .
H34C H 0.782117 0.541687 1.026964 0.109 Uiso 1 1 calc R U . . .
C35 C 0.9155(3) 0.58193(12) 1.02439(14) 0.0726(13) Uani 1 1 d . . . . .
H35A H 0.918692 0.553853 1.014328 0.109 Uiso 1 1 calc R U . . .
H35B H 0.932133 0.584445 1.060712 0.109 Uiso 1 1 calc R U . . .
H35C H 0.949099 0.598167 1.005731 0.109 Uiso 1 1 calc R U . . .
C36 C 0.86065(17) 0.54834(9) 0.83245(11) 0.0372(7) Uani 1 1 d . . . . .
C37 C 0.8136(2) 0.51074(9) 0.81523(13) 0.0459(8) Uani 1 1 d . . . . .
H37A H 0.762535 0.518707 0.798756 0.069 Uiso 1 1 calc R U . . .
H37B H 0.807682 0.493992 0.844628 0.069 Uiso 1 1 calc R U . . .
H37C H 0.840561 0.495606 0.791337 0.069 Uiso 1 1 calc R U . . .
C38 C 0.9414(2) 0.53542(11) 0.85735(13) 0.0555(9) Uani 1 1 d . . . . .
H38A H 0.967748 0.520719 0.832782 0.083 Uiso 1 1 calc R U . . .
H38B H 0.936045 0.518174 0.886401 0.083 Uiso 1 1 calc R U . . .
H38C H 0.971546 0.559176 0.868701 0.083 Uiso 1 1 calc R U . . .
C39 C 0.87151(18) 0.57378(9) 0.78617(12) 0.0397(7) Uani 1 1 d . . . . .
H39C H 0.914700 0.560100 0.763600 0.060 Uiso 1 1 d . U . . .
H39B H 0.818100 0.575800 0.761900 0.060 Uiso 1 1 d . U . . .
H39A H 0.891700 0.601900 0.795700 0.060 Uiso 1 1 d . U . . .
K40 K 0.75865(3) 0.65332(2) 0.75439(2) 0.03025(14) Uani 1 1 d . . . . .
O41 O 0.61162(10) 0.62987(5) 0.75879(7) 0.0288(4) Uani 1 1 d . . . . .
P42 P 0.74328(4) 0.64029(2) 0.60957(3) 0.02626(16) Uani 1 1 d . . . . .
C45 C 0.95061(16) 0.59738(9) 0.64371(12) 0.0393(7) Uani 1 1 d . . . . .
C44 C 0.87193(15) 0.60296(8) 0.63223(11) 0.0314(6) Uani 1 1 d . . . . .
O43 O 0.83862(10) 0.63916(5) 0.61623(7) 0.0326(5) Uani 1 1 d . . . . .
C46 C 0.97334(16) 0.55828(9) 0.65650(12) 0.0399(7) Uani 1 1 d . . . . .
H46 H 1.026847 0.553212 0.665379 0.048 Uiso 1 1 calc R U . . .
C47 C 0.92274(16) 0.52636(9) 0.65705(11) 0.0338(7) Uani 1 1 d . . . . .
C49 C 0.81928(15) 0.57199(8) 0.63176(10) 0.0282(6) Uani 1 1 d . . . . .
C48 C 0.84402(16) 0.53347(8) 0.64457(10) 0.0313(6) Uani 1 1 d . . . . .
H48 H 0.807854 0.512275 0.644822 0.038 Uiso 1 1 calc R U . . .
C50 C 1.00806(18) 0.63189(11) 0.64033(17) 0.0586(11) Uani 1 1 d . . . . .
C51 C 0.9942(2) 0.66286(12) 0.6809(2) 0.0828(15) Uani 1 1 d . . . . .
H51A H 1.028868 0.685682 0.679007 0.124 Uiso 1 1 calc R U . . .
H51B H 1.004293 0.650546 0.714441 0.124 Uiso 1 1 calc R U . . .
H51C H 0.940501 0.672048 0.675217 0.124 Uiso 1 1 calc R U . . .
C52 C 0.9967(2) 0.65044(14) 0.5876(2) 0.0860(15) Uani 1 1 d . . . . .
H52A H 1.005852 0.630129 0.562520 0.129 Uiso 1 1 calc R U . . .
H52B H 1.033077 0.672577 0.586081 0.129 Uiso 1 1 calc R U . . .
H52C H 0.943737 0.660504 0.580231 0.129 Uiso 1 1 calc R U . . .
C53 C 1.0915(2) 0.61715(12) 0.6499(2) 0.0782(14) Uani 1 1 d . . . . .
H53A H 1.099174 0.595635 0.626137 0.117 Uiso 1 1 calc R U . . .
H53B H 1.102164 0.607065 0.684576 0.117 Uiso 1 1 calc R U . . .
H53C H 1.126596 0.639317 0.645223 0.117 Uiso 1 1 calc R U . . .
C54 C 0.95431(18) 0.48435(9) 0.67109(12) 0.0420(8) Uani 1 1 d . . . . .
C55 C 0.9934(2) 0.48436(12) 0.72624(13) 0.0590(10) Uani 1 1 d . . . . .
H55A H 1.016167 0.458021 0.734525 0.089 Uiso 1 1 calc R U . . .
H55B H 0.954881 0.490291 0.748912 0.089 Uiso 1 1 calc R U . . .
H55C H 1.033976 0.504763 0.730328 0.089 Uiso 1 1 calc R U . . .
C56 C 1.0155(2) 0.47289(11) 0.63778(14) 0.0545(9) Uani 1 1 d . . . . .
H56A H 0.992691 0.473066 0.602297 0.082 Uiso 1 1 calc R U . . .
H56B H 1.035066 0.446065 0.646942 0.082 Uiso 1 1 calc R U . . .
H56C H 1.058035 0.492157 0.642652 0.082 Uiso 1 1 calc R U . . .
C57 C 0.8912(2) 0.45297(10) 0.66662(16) 0.0584(10) Uani 1 1 d . . . . .
H57A H 0.867876 0.450975 0.631347 0.088 Uiso 1 1 calc R U . . .
H57B H 0.851655 0.460577 0.687802 0.088 Uiso 1 1 calc R U . . .
H57C H 0.913347 0.427053 0.677813 0.088 Uiso 1 1 calc R U . . .
N58 N 0.74577(12) 0.58665(6) 0.61548(8) 0.0270(5) Uani 1 1 d . . . . .
C59 C 0.68349(14) 0.56690(8) 0.58880(10) 0.0246(6) Uani 1 1 d . . . . .
C60 C 0.66004(15) 0.52752(8) 0.59112(10) 0.0289(6) Uani 1 1 d . . . . .
H60 H 0.689712 0.508916 0.612338 0.035 Uiso 1 1 calc R U . . .
C61 C 0.59217(16) 0.51553(8) 0.56183(10) 0.0306(6) Uani 1 1 d . . . . .
H61 H 0.576400 0.488369 0.562534 0.037 Uiso 1 1 calc R U . . .
C62 C 0.54737(16) 0.54258(8) 0.53174(10) 0.0293(6) Uani 1 1 d . . . . .
H62 H 0.500581 0.533942 0.512821 0.035 Uiso 1 1 calc R U . . .
C63 C 0.57018(15) 0.58223(8) 0.52894(10) 0.0266(6) Uani 1 1 d . . . . .
H63 H 0.539242 0.600935 0.508663 0.032 Uiso 1 1 calc R U . . .
C64 C 0.63918(15) 0.59382(8) 0.55647(10) 0.0241(6) Uani 1 1 d . . . . .
N65 N 0.67159(12) 0.63222(6) 0.55935(8) 0.0258(5) Uani 1 1 d . . . . .
C66 C 0.67180(15) 0.65917(8) 0.51907(10) 0.0271(6) Uani 1 1 d . . . . .
C67 C 0.63970(16) 0.65491(8) 0.46952(10) 0.0301(6) Uani 1 1 d . . . . .
H67 H 0.608133 0.632504 0.459232 0.036 Uiso 1 1 calc R U . . .
C68 C 0.65454(18) 0.68422(9) 0.43470(11) 0.0355(7) Uani 1 1 d . . . . .
C69 C 0.69903(19) 0.71716(9) 0.45197(12) 0.0412(8) Uani 1 1 d . . . . .
H69 H 0.706744 0.737615 0.428415 0.049 Uiso 1 1 calc R U . . .
C70 C 0.73310(18) 0.72193(9) 0.50199(12) 0.0368(7) Uani 1 1 d . . . . .
C71 C 0.71920(16) 0.69122(8) 0.53473(10) 0.0299(6) Uani 1 1 d . . . . .
O72 O 0.75230(11) 0.68736(5) 0.58391(7) 0.0313(4) Uani 1 1 d . . . . .
C73 C 0.6257(2) 0.68015(10) 0.37818(11) 0.0447(8) Uani 1 1 d . . . . .
C74 C 0.5749(2) 0.64316(10) 0.36706(12) 0.0545(9) Uani 1 1 d . . . . .
H74A H 0.554409 0.642742 0.331159 0.082 Uiso 1 1 calc R U . . .
H74B H 0.532090 0.644015 0.387484 0.082 Uiso 1 1 calc R U . . .
H74C H 0.605745 0.619032 0.375407 0.082 Uiso 1 1 calc R U . . .
C75 C 0.6967(2) 0.67564(12) 0.34965(13) 0.0615(11) Uani 1 1 d . . . . .
H75A H 0.679633 0.673260 0.313360 0.092 Uiso 1 1 calc R U . . .
H75B H 0.725528 0.651609 0.361539 0.092 Uiso 1 1 calc R U . . .
H75C H 0.729915 0.699174 0.355910 0.092 Uiso 1 1 calc R U . . .
C76 C 0.5789(2) 0.71703(10) 0.35911(13) 0.0574(10) Uani 1 1 d . . . . .
H76A H 0.560761 0.713898 0.323053 0.086 Uiso 1 1 calc R U . . .
H76B H 0.611449 0.740906 0.364201 0.086 Uiso 1 1 calc R U . . .
H76C H 0.534405 0.719888 0.377860 0.086 Uiso 1 1 calc R U . . .
C77 C 0.7860(2) 0.75731(10) 0.51882(13) 0.0496(9) Uani 1 1 d . . . . .
C78 C 0.7657(2) 0.77571(9) 0.56777(12) 0.0454(8) Uani 1 1 d . . . . .
H78A H 0.794590 0.800636 0.574661 0.068 Uiso 1 1 calc R U . . .
H78B H 0.779133 0.756938 0.595691 0.068 Uiso 1 1 calc R U . . .
H78C H 0.710205 0.781366 0.564406 0.068 Uiso 1 1 calc R U . . .
C79 C 0.7780(3) 0.79069(12) 0.47862(16) 0.0836(15) Uani 1 1 d . . . . .
H79A H 0.790448 0.779942 0.446444 0.125 Uiso 1 1 calc R U . . .
H79B H 0.813618 0.812549 0.489582 0.125 Uiso 1 1 calc R U . . .
H79C H 0.724942 0.800799 0.474277 0.125 Uiso 1 1 calc R U . . .
C80 C 0.8688(2) 0.74198(13) 0.52714(18) 0.0821(15) Uani 1 1 d . . . . .
H80A H 0.881770 0.729741 0.495928 0.123 Uiso 1 1 calc R U . . .
H80B H 0.873873 0.722007 0.554228 0.123 Uiso 1 1 calc R U . . .
H80C H 0.903945 0.764324 0.536620 0.123 Uiso 1 1 calc R U . . .
K81 K 0.57557(3) 0.61610(2) 0.66255(2) 0.03017(14) Uani 1 1 d . . . . .
O82 O 0.71354(10) 0.65225(5) 0.65757(7) 0.0290(4) Uani 1 1 d . . . . .
P83 P 0.46309(4) 0.70089(2) 0.62806(3) 0.02491(16) Uani 1 1 d . . . . .
O84 O 0.43179(10) 0.65224(5) 0.61826(6) 0.0261(4) Uani 1 1 d . . . . .
C85 C 0.41228(15) 0.64196(8) 0.56848(9) 0.0242(6) Uani 1 1 d . . . . .
C86 C 0.37189(15) 0.60785(8) 0.55149(10) 0.0265(6) Uani 1 1 d . . . . .
C87 C 0.35245(16) 0.60562(8) 0.49882(10) 0.0287(6) Uani 1 1 d . . . . .
H87 H 0.326417 0.582333 0.485282 0.034 Uiso 1 1 calc R U . . .
C88 C 0.36890(16) 0.63540(8) 0.46516(10) 0.0276(6) Uani 1 1 d . . . . .
C89 C 0.41196(16) 0.66827(8) 0.48412(10) 0.0279(6) Uani 1 1 d . . . . .
H89 H 0.425647 0.688696 0.462159 0.033 Uiso 1 1 calc R U . . .
C90 C 0.43454(15) 0.67064(8) 0.53584(10) 0.0253(6) Uani 1 1 d . . . . .
C91 C 0.34527(16) 0.57660(8) 0.58759(10) 0.0317(6) Uani 1 1 d . . . . .
C92 C 0.27925(17) 0.59502(10) 0.61303(12) 0.0421(8) Uani 1 1 d . . . . .
H92A H 0.236344 0.601940 0.587203 0.063 Uiso 1 1 calc R U . . .
H92B H 0.297773 0.619201 0.631463 0.063 Uiso 1 1 calc R U . . .
H92C H 0.261575 0.575654 0.636633 0.063 Uiso 1 1 calc R U . . .
C93 C 0.41073(17) 0.56452(9) 0.62882(11) 0.0340(7) Uani 1 1 d . . . . .
H93A H 0.455958 0.556303 0.613047 0.051 Uiso 1 1 calc R U . . .
H93B H 0.393593 0.542209 0.648464 0.051 Uiso 1 1 calc R U . . .
H93C H 0.424340 0.587337 0.651214 0.051 Uiso 1 1 calc R U . . .
C94 C 0.3167(2) 0.53822(9) 0.55981(12) 0.0458(8) Uani 1 1 d . . . . .
H94A H 0.271834 0.544365 0.535135 0.069 Uiso 1 1 calc R U . . .
H94B H 0.302060 0.518653 0.584232 0.069 Uiso 1 1 calc R U . . .
H94C H 0.357984 0.527117 0.542308 0.069 Uiso 1 1 calc R U . . .
C95 C 0.33474(17) 0.63245(8) 0.40900(10) 0.0324(7) Uani 1 1 d . . . . .
C96 C 0.3569(2) 0.66802(9) 0.37776(11) 0.0421(8) Uani 1 1 d . . . . .
H96A H 0.335973 0.664093 0.342284 0.063 Uiso 1 1 calc R U . . .
H96B H 0.413226 0.670117 0.380621 0.063 Uiso 1 1 calc R U . . .
H96C H 0.335624 0.692642 0.390378 0.063 Uiso 1 1 calc R U . . .
C97 C 0.24685(18) 0.63151(10) 0.40518(12) 0.0449(8) Uani 1 1 d . . . . .
H97A H 0.224957 0.628978 0.369673 0.067 Uiso 1 1 calc R U . . .
H97B H 0.228396 0.656313 0.419124 0.067 Uiso 1 1 calc R U . . .
H97C H 0.230759 0.608635 0.424294 0.067 Uiso 1 1 calc R U . . .
C98 C 0.3631(2) 0.59402(9) 0.38586(11) 0.0427(8) Uani 1 1 d . . . . .
H98A H 0.342422 0.592646 0.350034 0.064 Uiso 1 1 calc R U . . .
H98B H 0.345471 0.570754 0.403569 0.064 Uiso 1 1 calc R U . . .
H98C H 0.419662 0.594113 0.389209 0.064 Uiso 1 1 calc R U . . .
N99 N 0.47202(12) 0.70184(6) 0.56428(8) 0.0262(5) Uani 1 1 d . . . . .
C100 C 0.49629(15) 0.73826(8) 0.54574(10) 0.0272(6) Uani 1 1 d . . . . .
C101 C 0.52526(17) 0.74537(9) 0.50059(11) 0.0354(7) Uani 1 1 d . . . . .
H101 H 0.530567 0.724086 0.477702 0.043 Uiso 1 1 calc R U . . .
C102 C 0.54640(18) 0.78394(9) 0.48925(12) 0.0408(7) Uani 1 1 d . . . . .
H102 H 0.565664 0.789189 0.458169 0.049 Uiso 1 1 calc R U . . .
C103 C 0.53967(18) 0.81484(9) 0.52284(12) 0.0400(7) Uani 1 1 d . . . . .
H103 H 0.553081 0.841259 0.514164 0.048 Uiso 1 1 calc R U . . .
C104 C 0.51355(16) 0.80777(9) 0.56915(11) 0.0341(7) Uani 1 1 d . . . . .
H104 H 0.510823 0.828994 0.592521 0.041 Uiso 1 1 calc R U . . .
C105 C 0.49156(15) 0.76944(8) 0.58079(10) 0.0276(6) Uani 1 1 d . . . . .
N106 N 0.46625(12) 0.75443(6) 0.62446(8) 0.0260(5) Uani 1 1 d . . . . .
C107 C 0.42074(15) 0.77316(8) 0.65687(10) 0.0261(6) Uani 1 1 d . . . . .
C108 C 0.41101(15) 0.81320(8) 0.66774(10) 0.0292(6) Uani 1 1 d . . . . .
H108 H 0.440713 0.833013 0.653486 0.035 Uiso 1 1 calc R U . . .
C109 C 0.35743(16) 0.82426(8) 0.69970(10) 0.0298(6) Uani 1 1 d . . . . .
C110 C 0.31691(16) 0.79427(8) 0.72129(10) 0.0313(6) Uani 1 1 d . . . . .
H110 H 0.281601 0.801983 0.743841 0.038 Uiso 1 1 calc R U . . .
C111 C 0.32518(15) 0.75349(8) 0.71170(10) 0.0292(6) Uani 1 1 d . . . . .
C112 C 0.37771(15) 0.74431(8) 0.67854(10) 0.0265(6) Uani 1 1 d . . . . .
O113 O 0.38944(10) 0.70602(5) 0.66128(7) 0.0271(4) Uani 1 1 d . . . . .
C114 C 0.33958(17) 0.86836(9) 0.70926(11) 0.0351(7) Uani 1 1 d . . . . .
C115 C 0.3408(2) 0.87673(10) 0.76579(13) 0.0582(10) Uani 1 1 d . . . . .
H11D H 0.328632 0.904949 0.770782 0.087 Uiso 1 1 calc R U . . .
H11E H 0.392118 0.870698 0.783413 0.087 Uiso 1 1 calc R U . . .
H11F H 0.302295 0.859883 0.779333 0.087 Uiso 1 1 calc R U . . .
C116 C 0.3963(2) 0.89672(9) 0.68908(13) 0.0495(9) Uani 1 1 d . . . . .
H11G H 0.394092 0.893195 0.652478 0.074 Uiso 1 1 calc R U . . .
H11H H 0.448578 0.890924 0.705291 0.074 Uiso 1 1 calc R U . . .
H11I H 0.382711 0.924360 0.696443 0.074 Uiso 1 1 calc R U . . .
C117 C 0.2582(2) 0.87731(11) 0.68225(17) 0.0684(12) Uani 1 1 d . . . . .
H11J H 0.257185 0.872584 0.645936 0.103 Uiso 1 1 calc R U . . .
H11K H 0.245059 0.905281 0.688010 0.103 Uiso 1 1 calc R U . . .
H11L H 0.220711 0.859759 0.695627 0.103 Uiso 1 1 calc R U . . .
C118 C 0.27937(16) 0.72103(9) 0.73546(11) 0.0346(7) Uani 1 1 d . . . . .
C119 C 0.33387(19) 0.68980(10) 0.76210(13) 0.0476(8) Uani 1 1 d . . . . .
H11M H 0.363657 0.677276 0.737569 0.071 Uiso 1 1 calc R U . . .
H11N H 0.303741 0.669328 0.777170 0.071 Uiso 1 1 calc R U . . .
H11O H 0.369178 0.702747 0.788660 0.071 Uiso 1 1 calc R U . . .
C120 C 0.22537(19) 0.70000(11) 0.69379(13) 0.0500(9) Uani 1 1 d . . . . .
H12D H 0.190336 0.719671 0.675962 0.075 Uiso 1 1 calc R U . . .
H12E H 0.195245 0.679566 0.708929 0.075 Uiso 1 1 calc R U . . .
H12F H 0.256063 0.687327 0.669868 0.075 Uiso 1 1 calc R U . . .
C121 C 0.2314(2) 0.73784(11) 0.77403(14) 0.0574(10) Uani 1 1 d . . . . .
H12G H 0.196076 0.758208 0.758020 0.086 Uiso 1 1 calc R U . . .
H12H H 0.265497 0.749935 0.801896 0.086 Uiso 1 1 calc R U . . .
H12I H 0.201541 0.716257 0.787110 0.086 Uiso 1 1 calc R U . . .
O122 O 0.72161(10) 0.79889(5) 0.75977(7) 0.0296(4) Uani 1 1 d . . . . .
P123 P 0.72365(4) 0.75443(2) 0.78771(3) 0.02578(16) Uani 1 1 d . . . . .
K124 K 0.54558(3) 0.70090(2) 0.76293(2) 0.02931(14) Uani 1 1 d . . . . .
O125 O 0.64361(10) 0.77015(5) 0.81308(7) 0.0288(4) Uani 1 1 d . . . . .
C126 C 0.64831(16) 0.76728(8) 0.86480(10) 0.0267(6) Uani 1 1 d . . . . .
C127 C 0.59547(16) 0.78329(8) 0.89381(10) 0.0291(6) Uani 1 1 d . . . . .
C128 C 0.61577(16) 0.78011(8) 0.94613(11) 0.0314(6) Uani 1 1 d . . . . .
H128 H 0.580378 0.789890 0.967484 0.038 Uiso 1 1 calc R U . . .
C129 C 0.68473(16) 0.76346(8) 0.96875(10) 0.0292(6) Uani 1 1 d . . . . .
C130 C 0.73482(16) 0.74637(8) 0.93803(10) 0.0279(6) Uani 1 1 d . . . . .
H130 H 0.781512 0.734051 0.952348 0.033 Uiso 1 1 calc R U . . .
C131 C 0.71488(15) 0.74776(7) 0.88604(10) 0.0259(6) Uani 1 1 d . . . . .
C132 C 0.52193(17) 0.80489(9) 0.87019(11) 0.0361(7) Uani 1 1 d . . . . .
C133 C 0.4676(2) 0.81382(13) 0.90931(14) 0.0628(11) Uani 1 1 d . . . . .
H13A H 0.420426 0.826350 0.892665 0.094 Uiso 1 1 calc R U . . .
H13B H 0.493080 0.832007 0.934976 0.094 Uiso 1 1 calc R U . . .
H13C H 0.454476 0.788830 0.925414 0.094 Uiso 1 1 calc R U . . .
C134 C 0.5462(2) 0.84419(9) 0.84711(15) 0.0546(10) Uani 1 1 d . . . . .
H13D H 0.579847 0.838378 0.821253 0.082 Uiso 1 1 calc R U . . .
H13E H 0.574157 0.860802 0.873627 0.082 Uiso 1 1 calc R U . . .
H13F H 0.500254 0.858508 0.831702 0.082 Uiso 1 1 calc R U . . .
C135 C 0.47729(17) 0.77916(9) 0.82908(11) 0.0374(7) Uani 1 1 d . . . . .
H13G H 0.426700 0.791244 0.818582 0.056 Uiso 1 1 calc R U . . .
H13H H 0.470314 0.752246 0.842326 0.056 Uiso 1 1 calc R U . . .
H13I H 0.506237 0.777487 0.799991 0.056 Uiso 1 1 calc R U . . .
C136 C 0.70445(17) 0.76575(9) 1.02655(10) 0.0337(7) Uani 1 1 d . . . . .
C137 C 0.6429(2) 0.74315(11) 1.05193(12) 0.0509(9) Uani 1 1 d . . . . .
H13J H 0.592121 0.754998 1.041455 0.076 Uiso 1 1 calc R U . . .
H13K H 0.655078 0.745076 1.088707 0.076 Uiso 1 1 calc R U . . .
H13L H 0.642409 0.714972 1.041783 0.076 Uiso 1 1 calc R U . . .
C138 C 0.78258(18) 0.74793(9) 1.04484(11) 0.0408(7) Uani 1 1 d . . . . .
H13M H 0.782966 0.719598 1.035466 0.061 Uiso 1 1 calc R U . . .
H13N H 0.792855 0.750468 1.081647 0.061 Uiso 1 1 calc R U . . .
H13O H 0.822540 0.762172 1.029236 0.061 Uiso 1 1 calc R U . . .
C139 C 0.7064(2) 0.80997(9) 1.04230(11) 0.0425(8) Uani 1 1 d . . . . .
H13P H 0.745200 0.824138 1.025493 0.064 Uiso 1 1 calc R U . . .
H13Q H 0.719783 0.811965 1.078993 0.064 Uiso 1 1 calc R U . . .
H13R H 0.655618 0.822003 1.032462 0.064 Uiso 1 1 calc R U . . .
N140 N 0.75681(13) 0.73600(6) 0.84718(8) 0.0267(5) Uani 1 1 d . . . . .
C141 C 0.82845(15) 0.71660(8) 0.85119(10) 0.0267(6) Uani 1 1 d . . . . .
C142 C 0.85910(16) 0.68911(8) 0.88713(11) 0.0324(7) Uani 1 1 d . . . . .
H142 H 0.832177 0.682365 0.914755 0.039 Uiso 1 1 calc R U . . .
C143 C 0.92986(17) 0.67159(9) 0.88206(12) 0.0372(7) Uani 1 1 d . . . . .
H143 H 0.951825 0.653026 0.906735 0.045 Uiso 1 1 calc R U . . .
C144 C 0.96840(18) 0.68081(9) 0.84177(12) 0.0392(7) Uani 1 1 d . . . . .
H144 H 1.017028 0.668781 0.839203 0.047 Uiso 1 1 calc R U . . .
C145 C 0.93722(16) 0.70759(8) 0.80451(11) 0.0343(7) Uani 1 1 d . . . . .
H145 H 0.963717 0.713418 0.776397 0.041 Uiso 1 1 calc R U . . .
C146 C 0.86722(15) 0.72545(8) 0.80926(10) 0.0277(6) Uani 1 1 d . . . . .
N147 N 0.82245(13) 0.75098(7) 0.77651(8) 0.0288(5) Uani 1 1 d . . . . .
C148 C 0.84340(16) 0.77943(8) 0.74297(10) 0.0290(6) Uani 1 1 d . . . . .
C149 C 0.91070(17) 0.78436(9) 0.72161(11) 0.0331(7) Uani 1 1 d . . . . .
H149 H 0.951840 0.765794 0.728483 0.040 Uiso 1 1 calc R U . . .
C150 C 0.91772(18) 0.81691(9) 0.68980(11) 0.0347(7) Uani 1 1 d . . . . .
C151 C 0.85529(17) 0.84275(9) 0.67953(11) 0.0349(7) Uani 1 1 d . . . . .
H151 H 0.859904 0.864304 0.656912 0.042 Uiso 1 1 calc R U . . .
C152 C 0.78576(17) 0.83892(8) 0.70058(10) 0.0308(6) Uani 1 1 d . . . . .
C153 C 0.78275(16) 0.80647(8) 0.73286(10) 0.0292(6) Uani 1 1 d . . . . .
C154 C 0.71848(18) 0.86790(8) 0.68958(11) 0.0356(7) Uani 1 1 d . . . . .
C155 C 0.64470(18) 0.84494(10) 0.66938(13) 0.0442(8) Uani 1 1 d . . . . .
H15D H 0.601897 0.863835 0.661933 0.066 Uiso 1 1 calc R U . . .
H15E H 0.632247 0.825719 0.694869 0.066 Uiso 1 1 calc R U . . .
H15F H 0.652957 0.830630 0.638464 0.066 Uiso 1 1 calc R U . . .
C156 C 0.7332(2) 0.89899(9) 0.64992(12) 0.0468(8) Uani 1 1 d . . . . .
H15G H 0.744040 0.885389 0.619067 0.070 Uiso 1 1 calc R U . . .
H15H H 0.777483 0.915590 0.662953 0.070 Uiso 1 1 calc R U . . .
H15I H 0.687406 0.915937 0.642310 0.070 Uiso 1 1 calc R U . . .
C157 C 0.70498(19) 0.89010(9) 0.73816(12) 0.0421(8) Uani 1 1 d . . . . .
H15J H 0.661252 0.908454 0.730883 0.063 Uiso 1 1 calc R U . . .
H15K H 0.751368 0.905313 0.750818 0.063 Uiso 1 1 calc R U . . .
H15L H 0.693721 0.870687 0.763754 0.063 Uiso 1 1 calc R U . . .
C162 C 0.8961(3) 0.42463(14) 0.50778(18) 0.0925(15) Uani 1 1 d . . . . .
H16D H 0.915874 0.402780 0.488577 0.139 Uiso 1 1 calc R U . . .
H16E H 0.842718 0.418850 0.513121 0.139 Uiso 1 1 calc R U . . .
H16F H 0.928061 0.427202 0.540535 0.139 Uiso 1 1 calc R U . . .
C163 C 0.8987(3) 0.46351(15) 0.47848(18) 0.0853(14) Uani 1 1 d . . . . .
H16G H 0.866595 0.460390 0.445394 0.102 Uiso 1 1 calc R U . . .
H16H H 0.952440 0.468272 0.471895 0.102 Uiso 1 1 calc R U . . .
C164 C 0.8705(3) 0.50048(14) 0.50504(17) 0.0770(13) Uani 1 1 d . . . . .
H16I H 0.818287 0.494848 0.514038 0.092 Uiso 1 1 calc R U . . .
H16J H 0.905107 0.504773 0.536913 0.092 Uiso 1 1 calc R U . . .
C165 C 0.8672(3) 0.53927(14) 0.47416(17) 0.0754(12) Uani 1 1 d . . . . .
H16K H 0.919842 0.545374 0.466360 0.091 Uiso 1 1 calc R U . . .
H16L H 0.834408 0.534507 0.441661 0.091 Uiso 1 1 calc R U . . .
C166 C 0.8380(3) 0.57402(14) 0.49765(18) 0.0873(15) Uani 1 1 d . . . . .
H16M H 0.868474 0.578009 0.531126 0.105 Uiso 1 1 calc R U . . .
H16N H 0.783880 0.568887 0.503217 0.105 Uiso 1 1 calc R U . . .
C167 C 0.8407(3) 0.61200(16) 0.4673(2) 0.1083(19) Uani 1 1 d . . . . .
H16O H 0.808829 0.608804 0.434605 0.162 Uiso 1 1 calc R U . . .
H16P H 0.894132 0.617534 0.461836 0.162 Uiso 1 1 calc R U . . .
H16Q H 0.820925 0.634292 0.485739 0.162 Uiso 1 1 calc R U . . .
O168 O 0.68688(11) 0.72353(5) 0.75128(7) 0.0288(4) Uani 1 1 d . . . . .
O169 O 0.53597(10) 0.69268(5) 0.66279(7) 0.0291(4) Uani 1 1 d . . . . .
K170 K 0.66560(3) 0.72895(2) 0.65189(2) 0.02920(14) Uani 1 1 d . . . . .
C158 C 0.99336(18) 0.82427(9) 0.66702(12) 0.0406(7) Uani 1 1 d . . . . .
160A C 1.0644(6) 0.7959(3) 0.6885(4) 0.030(2) Uiso 0.3333 1 d . . P A 1
H16R H 1.050691 0.767877 0.681052 0.045 Uiso 0.3333 1 calc R U P A 1
H16S H 1.075891 0.799478 0.725078 0.045 Uiso 0.3333 1 calc R U P A 1
H16T H 1.109962 0.802935 0.672318 0.045 Uiso 0.3333 1 calc R U P A 1
159A C 1.0249(7) 0.8663(3) 0.6755(5) 0.051(3) Uiso 0.3333 1 d . . P A 1
H15M H 1.075422 0.868084 0.663390 0.076 Uiso 0.3333 1 calc R U P A 1
H15N H 1.030291 0.872498 0.711698 0.076 Uiso 0.3333 1 calc R U P A 1
H15O H 0.989308 0.885368 0.657069 0.076 Uiso 0.3333 1 calc R U P A 1
161A C 0.9838(6) 0.8166(4) 0.6100(4) 0.047(3) Uiso 0.3333 1 d . . P A 1
H16U H 0.942321 0.833502 0.593453 0.071 Uiso 0.3333 1 calc R U P A 1
H16V H 0.970922 0.788404 0.603425 0.071 Uiso 0.3333 1 calc R U P A 1
H16W H 1.032182 0.822963 0.596688 0.071 Uiso 0.3333 1 calc R U P A 1
160B C 1.0474(7) 0.7898(3) 0.6709(5) 0.044(3) Uiso 0.3333 1 d . . P A 2
H16X H 1.022028 0.766712 0.653320 0.065 Uiso 0.3333 1 calc R U P A 2
H16Y H 1.062374 0.783143 0.706494 0.065 Uiso 0.3333 1 calc R U P A 2
H16Z H 1.093494 0.796865 0.655282 0.065 Uiso 0.3333 1 calc R U P A 2
159B C 1.0323(6) 0.8610(3) 0.6969(4) 0.030(2) Uiso 0.3333 1 d . . P A 2
H15P H 1.080452 0.867846 0.683547 0.045 Uiso 0.3333 1 calc R U P A 2
H15Q H 1.043630 0.854179 0.732773 0.045 Uiso 0.3333 1 calc R U P A 2
H15R H 0.997223 0.883997 0.693012 0.045 Uiso 0.3333 1 calc R U P A 2
161B C 0.9763(6) 0.8377(4) 0.6111(4) 0.041(3) Uiso 0.3333 1 d . . P A 2
H111 H 0.951326 0.815782 0.590827 0.062 Uiso 0.3333 1 calc R U P A 2
H112 H 1.024728 0.844803 0.598386 0.062 Uiso 0.3333 1 calc R U P A 2
H113 H 0.941950 0.860988 0.608777 0.062 Uiso 0.3333 1 calc R U P A 2
159C C 1.0486(8) 0.8396(4) 0.7088(5) 0.069(3) Uiso 0.3333 1 d . . P A 3
H15S H 1.099843 0.841777 0.697743 0.104 Uiso 0.3333 1 calc R U P A 3
H15T H 1.050929 0.821212 0.737571 0.104 Uiso 0.3333 1 calc R U P A 3
H15U H 1.031802 0.866024 0.718998 0.104 Uiso 0.3333 1 calc R U P A 3
161C C 0.9783(9) 0.8552(5) 0.6234(6) 0.076(4) Uiso 0.3333 1 d . . P A 3
H114 H 1.026440 0.860402 0.609300 0.114 Uiso 0.3333 1 calc R U P A 3
H115 H 0.959076 0.880141 0.636484 0.114 Uiso 0.3333 1 calc R U P A 3
H116 H 0.939726 0.844464 0.596950 0.114 Uiso 0.3333 1 calc R U P A 3
160C C 1.0162(7) 0.7857(3) 0.6470(5) 0.055(3) Uiso 0.3333 1 d . . P A 3
H117 H 0.976018 0.776625 0.620436 0.083 Uiso 0.3333 1 calc R U P A 3
H118 H 1.022717 0.765924 0.674241 0.083 Uiso 0.3333 1 calc R U P A 3
H119 H 1.064939 0.788904 0.632827 0.083 Uiso 0.3333 1 calc R U P A 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
P1 0.0292(4) 0.0250(4) 0.0274(4) -0.0024(3) 0.0074(3) -0.0014(3)
O2 0.0289(10) 0.0256(10) 0.0311(10) -0.0033(8) 0.0062(8) -0.0009(8)
C3 0.0284(15) 0.0273(15) 0.0267(14) 0.0023(12) 0.0042(12) -0.0005(12)
C4 0.0369(16) 0.0223(14) 0.0253(14) 0.0022(11) 0.0034(12) -0.0011(12)
C5 0.0381(17) 0.0284(15) 0.0300(15) -0.0020(12) 0.0015(13) -0.0060(13)
C7 0.0304(16) 0.0315(16) 0.0464(18) -0.0030(14) 0.0089(14) -0.0012(13)
C6 0.0330(16) 0.0345(17) 0.0414(17) -0.0005(14) 0.0077(13) -0.0048(13)
C8 0.0322(15) 0.0254(14) 0.0316(15) 0.0001(12) 0.0084(12) -0.0028(12)
C9 0.0394(17) 0.0263(15) 0.0324(16) -0.0037(12) 0.0029(13) 0.0022(13)
C10 0.0498(19) 0.0376(17) 0.0367(17) -0.0041(14) 0.0106(15) 0.0071(15)
C11 0.053(2) 0.0331(17) 0.050(2) -0.0133(15) 0.0048(16) -0.0009(15)
C12 0.052(2) 0.0337(17) 0.0451(19) 0.0000(14) 0.0013(16) 0.0081(15)
C13 0.0340(18) 0.0408(19) 0.067(2) -0.0072(17) 0.0116(16) -0.0083(15)
C14 0.040(2) 0.098(4) 0.145(5) -0.063(3) 0.015(3) -0.027(2)
C15 0.052(3) 0.109(4) 0.126(4) 0.044(3) 0.033(3) -0.011(3)
C16 0.0307(19) 0.062(2) 0.102(3) -0.009(2) 0.000(2) -0.0047(17)
N17 0.0293(13) 0.0259(12) 0.0377(14) -0.0070(10) 0.0128(10) -0.0027(10)
C18 0.0400(17) 0.0235(14) 0.0374(16) -0.0032(12) 0.0167(13) -0.0032(13)
C19 0.0365(17) 0.0313(16) 0.0500(19) -0.0021(14) 0.0149(15) 0.0011(13)
C20 0.049(2) 0.0354(18) 0.059(2) -0.0093(16) 0.0268(17) 0.0051(15)
C21 0.058(2) 0.0362(18) 0.050(2) -0.0119(15) 0.0236(17) -0.0002(16)
C23 0.0389(17) 0.0261(15) 0.0322(15) -0.0019(12) 0.0152(13) -0.0035(13)
C22 0.0446(18) 0.0286(15) 0.0389(17) -0.0082(13) 0.0146(14) -0.0061(13)
N24 0.0315(13) 0.0290(13) 0.0289(12) -0.0059(10) 0.0089(10) -0.0020(10)
C25 0.0362(16) 0.0230(14) 0.0287(15) -0.0009(12) 0.0078(12) -0.0045(12)
C26 0.0516(19) 0.0276(15) 0.0276(15) -0.0020(12) 0.0094(14) -0.0038(14)
C27 0.060(2) 0.0288(16) 0.0272(15) 0.0002(13) -0.0003(15) -0.0015(15)
C29 0.0399(17) 0.0259(15) 0.0325(16) -0.0023(12) 0.0017(13) -0.0008(13)
C28 0.0471(19) 0.0312(16) 0.0368(17) 0.0015(13) -0.0051(14) 0.0035(14)
C30 0.0362(16) 0.0271(15) 0.0230(14) -0.0006(11) 0.0023(12) -0.0037(12)
O31 0.0299(10) 0.0323(11) 0.0250(10) -0.0033(8) 0.0025(8) 0.0019(8)
C32 0.080(3) 0.0414(19) 0.0273(16) -0.0012(14) -0.0073(17) 0.0055(18)
C33 0.080(3) 0.046(2) 0.0336(18) -0.0064(15) -0.0114(17) 0.0018(19)
C34 0.132(4) 0.056(2) 0.0294(19) 0.0085(17) 0.004(2) -0.014(2)
C35 0.099(3) 0.068(3) 0.043(2) -0.0089(19) -0.025(2) 0.024(2)
C36 0.0361(17) 0.0355(17) 0.0387(17) -0.0052(14) -0.0007(14) 0.0082(14)
C37 0.053(2) 0.0344(18) 0.050(2) -0.0066(15) 0.0088(16) 0.0064(15)
C38 0.049(2) 0.064(2) 0.051(2) -0.0086(18) -0.0022(17) 0.0187(18)
C39 0.0416(18) 0.0371(17) 0.0419(18) -0.0025(14) 0.0113(14) 0.0032(14)
K40 0.0288(3) 0.0281(3) 0.0328(3) -0.0009(3) -0.0001(3) -0.0010(3)
O41 0.0316(10) 0.0256(10) 0.0299(10) 0.0014(8) 0.0066(8) -0.0017(8)
P42 0.0212(4) 0.0284(4) 0.0302(4) -0.0056(3) 0.0069(3) -0.0016(3)
C45 0.0228(15) 0.0434(18) 0.0525(19) -0.0135(15) 0.0078(14) 0.0017(13)
C44 0.0238(14) 0.0326(16) 0.0387(16) -0.0100(13) 0.0078(12) 0.0034(12)
O43 0.0214(10) 0.0296(11) 0.0477(12) -0.0072(9) 0.0072(9) -0.0018(8)
C46 0.0197(14) 0.049(2) 0.0502(19) -0.0118(15) 0.0028(13) 0.0033(14)
C47 0.0263(15) 0.0397(17) 0.0357(16) -0.0080(13) 0.0055(12) 0.0059(13)
C49 0.0219(14) 0.0347(16) 0.0285(15) -0.0060(12) 0.0048(11) 0.0020(12)
C48 0.0266(15) 0.0326(16) 0.0349(16) -0.0021(13) 0.0046(12) 0.0006(12)
C50 0.0227(17) 0.047(2) 0.106(3) -0.017(2) 0.0089(18) -0.0023(15)
C51 0.037(2) 0.056(2) 0.152(5) -0.039(3) -0.002(2) -0.0091(18)
C52 0.047(2) 0.082(3) 0.136(4) 0.034(3) 0.036(3) -0.004(2)
C53 0.0288(19) 0.057(2) 0.148(4) -0.016(3) 0.006(2) -0.0064(17)
C54 0.0351(17) 0.0412(18) 0.0493(19) -0.0032(15) 0.0043(15) 0.0096(14)
C55 0.056(2) 0.071(3) 0.048(2) 0.0014(19) -0.0012(18) 0.024(2)
C56 0.052(2) 0.050(2) 0.064(2) -0.0094(18) 0.0150(18) 0.0162(17)
C57 0.048(2) 0.040(2) 0.086(3) 0.0061(19) 0.003(2) 0.0120(17)
N58 0.0207(11) 0.0281(12) 0.0320(13) -0.0030(10) 0.0029(10) -0.0007(10)
C59 0.0208(13) 0.0276(14) 0.0259(14) -0.0040(11) 0.0050(11) 0.0000(11)
C60 0.0283(15) 0.0268(15) 0.0308(15) 0.0007(12) 0.0002(12) 0.0015(12)
C61 0.0332(16) 0.0226(14) 0.0354(16) -0.0004(12) 0.0020(13) -0.0022(12)
C62 0.0256(14) 0.0309(15) 0.0302(15) -0.0041(12) -0.0009(12) -0.0018(12)
C63 0.0271(14) 0.0287(15) 0.0241(14) -0.0005(11) 0.0036(11) 0.0006(12)
C64 0.0247(14) 0.0241(14) 0.0254(14) -0.0036(11) 0.0106(11) -0.0006(11)
N65 0.0259(12) 0.0247(12) 0.0272(12) -0.0010(10) 0.0056(9) -0.0016(10)
C66 0.0283(14) 0.0265(14) 0.0290(15) 0.0012(12) 0.0135(12) -0.0007(12)
C67 0.0353(16) 0.0285(15) 0.0285(15) -0.0019(12) 0.0117(12) -0.0013(12)
C68 0.0449(18) 0.0334(16) 0.0317(16) -0.0015(13) 0.0178(14) 0.0008(14)
C69 0.058(2) 0.0335(17) 0.0376(18) 0.0031(14) 0.0282(16) -0.0049(15)
C70 0.0421(18) 0.0317(16) 0.0411(18) -0.0029(13) 0.0226(14) -0.0068(14)
C71 0.0319(15) 0.0300(15) 0.0303(15) -0.0025(12) 0.0136(12) -0.0004(12)
O72 0.0319(11) 0.0290(10) 0.0337(11) -0.0049(8) 0.0071(9) -0.0062(8)
C73 0.069(2) 0.0416(19) 0.0267(16) 0.0035(14) 0.0180(15) -0.0004(17)
C74 0.085(3) 0.053(2) 0.0247(16) -0.0008(15) 0.0029(17) -0.007(2)
C75 0.090(3) 0.067(3) 0.0341(19) 0.0042(17) 0.0340(19) 0.003(2)
C76 0.089(3) 0.048(2) 0.0360(19) 0.0067(16) 0.0108(19) 0.005(2)
C77 0.058(2) 0.0417(19) 0.055(2) -0.0094(16) 0.0324(18) -0.0237(17)
C78 0.056(2) 0.0318(17) 0.053(2) -0.0083(15) 0.0233(17) -0.0154(15)
C79 0.133(4) 0.057(3) 0.069(3) -0.003(2) 0.045(3) -0.052(3)
C80 0.058(3) 0.083(3) 0.115(4) -0.049(3) 0.045(3) -0.034(2)
K81 0.0241(3) 0.0337(3) 0.0331(3) -0.0094(3) 0.0053(3) -0.0011(3)
O82 0.0245(10) 0.0327(10) 0.0308(10) -0.0057(8) 0.0073(8) 0.0006(8)
P83 0.0231(4) 0.0295(4) 0.0220(3) -0.0036(3) 0.0025(3) -0.0008(3)
O84 0.0292(10) 0.0280(10) 0.0207(9) -0.0005(8) 0.0020(8) -0.0001(8)
C85 0.0239(14) 0.0279(14) 0.0204(13) -0.0011(11) 0.0005(11) 0.0036(11)
C86 0.0266(14) 0.0244(14) 0.0280(14) 0.0017(11) 0.0015(11) 0.0045(11)
C87 0.0309(15) 0.0246(14) 0.0291(15) -0.0021(12) -0.0024(12) 0.0017(12)
C88 0.0325(15) 0.0259(14) 0.0238(14) -0.0014(11) 0.0008(12) 0.0056(12)
C89 0.0343(16) 0.0249(14) 0.0250(14) 0.0011(11) 0.0054(12) 0.0053(12)
C90 0.0233(14) 0.0251(14) 0.0278(14) -0.0019(11) 0.0042(11) 0.0019(11)
C91 0.0334(16) 0.0305(15) 0.0303(15) 0.0030(12) 0.0008(12) -0.0021(13)
C92 0.0331(17) 0.0456(19) 0.0483(19) 0.0111(15) 0.0079(14) -0.0003(14)
C93 0.0362(16) 0.0333(16) 0.0322(16) 0.0082(13) 0.0026(13) 0.0010(13)
C94 0.057(2) 0.0347(17) 0.0438(19) 0.0070(15) -0.0017(16) -0.0119(15)
C95 0.0410(17) 0.0291(15) 0.0254(14) -0.0041(12) -0.0032(13) 0.0067(13)
C96 0.063(2) 0.0368(17) 0.0244(15) -0.0006(13) -0.0017(15) 0.0101(16)
C97 0.047(2) 0.053(2) 0.0316(17) -0.0047(15) -0.0082(14) 0.0090(16)
C98 0.060(2) 0.0367(18) 0.0286(16) -0.0083(13) -0.0033(15) 0.0106(15)
N99 0.0296(12) 0.0259(12) 0.0233(11) -0.0031(9) 0.0044(10) -0.0034(10)
C100 0.0248(14) 0.0284(15) 0.0286(14) -0.0018(12) 0.0043(11) -0.0040(12)
C101 0.0362(17) 0.0364(17) 0.0356(16) -0.0047(13) 0.0120(13) -0.0039(13)
C102 0.0451(19) 0.0399(18) 0.0403(18) 0.0009(14) 0.0172(15) -0.0080(15)
C103 0.0422(18) 0.0317(16) 0.0487(19) -0.0007(14) 0.0161(15) -0.0077(14)
C104 0.0326(16) 0.0322(16) 0.0379(17) -0.0076(13) 0.0062(13) -0.0100(13)
C105 0.0200(13) 0.0315(15) 0.0314(15) -0.0039(12) 0.0035(11) -0.0019(12)
N106 0.0249(12) 0.0291(12) 0.0246(12) -0.0045(10) 0.0049(9) -0.0024(10)
C107 0.0214(13) 0.0329(15) 0.0228(13) -0.0050(12) -0.0018(11) 0.0001(12)
C108 0.0278(15) 0.0322(15) 0.0264(14) -0.0048(12) -0.0010(12) -0.0036(12)
C109 0.0299(15) 0.0313(15) 0.0264(14) -0.0047(12) -0.0041(12) 0.0024(12)
C110 0.0262(15) 0.0380(17) 0.0294(15) -0.0071(13) 0.0023(12) 0.0056(13)
C111 0.0254(14) 0.0348(16) 0.0269(14) -0.0022(12) 0.0015(12) 0.0024(12)
C112 0.0245(14) 0.0290(15) 0.0253(14) -0.0067(12) 0.0007(11) 0.0025(12)
O113 0.0265(10) 0.0283(10) 0.0269(10) -0.0036(8) 0.0057(8) -0.0013(8)
C114 0.0325(16) 0.0328(16) 0.0386(17) -0.0064(13) -0.0009(13) 0.0061(13)
C115 0.090(3) 0.040(2) 0.046(2) -0.0121(16) 0.017(2) 0.0182(19)
C116 0.062(2) 0.0315(17) 0.055(2) -0.0152(15) 0.0097(18) -0.0032(16)
C117 0.050(2) 0.040(2) 0.107(3) -0.001(2) -0.023(2) 0.0124(17)
C118 0.0302(16) 0.0405(17) 0.0340(16) -0.0051(13) 0.0080(13) -0.0017(13)
C119 0.049(2) 0.047(2) 0.048(2) 0.0033(16) 0.0126(16) -0.0059(16)
C120 0.0377(18) 0.062(2) 0.051(2) -0.0058(17) 0.0090(16) -0.0115(17)
C121 0.064(2) 0.057(2) 0.057(2) -0.0066(18) 0.0322(19) -0.0082(19)
O122 0.0294(10) 0.0261(10) 0.0336(11) 0.0027(8) 0.0044(8) -0.0034(8)
P123 0.0273(4) 0.0244(4) 0.0253(4) -0.0004(3) 0.0019(3) -0.0019(3)
K124 0.0317(3) 0.0284(3) 0.0290(3) -0.0041(3) 0.0087(3) -0.0009(3)
O125 0.0281(10) 0.0331(11) 0.0250(10) 0.0000(8) 0.0030(8) 0.0023(8)
C126 0.0311(15) 0.0247(14) 0.0245(14) -0.0031(11) 0.0040(12) -0.0057(12)
C127 0.0297(15) 0.0239(14) 0.0335(15) -0.0044(12) 0.0038(12) -0.0016(12)
C128 0.0331(16) 0.0300(15) 0.0325(16) -0.0086(12) 0.0097(13) -0.0031(12)
C129 0.0351(16) 0.0218(14) 0.0310(15) -0.0032(12) 0.0054(12) -0.0052(12)
C130 0.0303(15) 0.0252(14) 0.0278(14) 0.0004(12) 0.0020(12) -0.0022(12)
C131 0.0288(15) 0.0196(13) 0.0296(15) -0.0016(11) 0.0052(12) -0.0034(11)
C132 0.0308(16) 0.0367(17) 0.0398(17) -0.0102(14) 0.0010(13) 0.0036(13)
C133 0.046(2) 0.090(3) 0.051(2) -0.018(2) 0.0043(17) 0.026(2)
C134 0.044(2) 0.0309(17) 0.083(3) 0.0034(17) -0.0147(19) 0.0056(15)
C135 0.0289(16) 0.0381(17) 0.0432(18) -0.0037(14) -0.0039(13) -0.0008(13)
C136 0.0414(17) 0.0344(16) 0.0257(15) -0.0026(12) 0.0059(13) -0.0048(13)
C137 0.054(2) 0.067(2) 0.0329(17) 0.0003(16) 0.0078(15) -0.0153(18)
C138 0.052(2) 0.0425(18) 0.0274(16) -0.0004(14) 0.0019(14) -0.0030(15)
C139 0.058(2) 0.0396(18) 0.0297(16) -0.0096(14) 0.0028(15) -0.0017(15)
N140 0.0283(12) 0.0282(12) 0.0232(11) -0.0001(9) 0.0022(10) 0.0016(10)
C141 0.0266(14) 0.0226(14) 0.0302(15) -0.0029(11) 0.0011(12) -0.0017(11)
C142 0.0362(16) 0.0282(15) 0.0323(15) 0.0016(12) 0.0024(13) 0.0003(13)
C143 0.0374(17) 0.0312(16) 0.0413(18) 0.0043(14) -0.0012(14) 0.0049(13)
C144 0.0341(17) 0.0365(17) 0.0476(19) 0.0006(14) 0.0074(14) 0.0075(14)
C145 0.0323(16) 0.0335(16) 0.0377(17) 0.0017(13) 0.0072(13) 0.0021(13)
C146 0.0274(15) 0.0229(14) 0.0317(15) -0.0016(12) -0.0007(12) -0.0033(12)
N147 0.0268(12) 0.0282(12) 0.0312(13) 0.0036(10) 0.0034(10) -0.0001(10)
C148 0.0331(16) 0.0279(15) 0.0258(14) 0.0003(12) 0.0023(12) -0.0058(12)
C149 0.0351(16) 0.0318(16) 0.0331(16) -0.0036(13) 0.0071(13) -0.0040(13)
C150 0.0446(18) 0.0319(16) 0.0281(15) -0.0037(13) 0.0063(13) -0.0072(14)
C151 0.0466(18) 0.0304(16) 0.0279(15) 0.0010(12) 0.0053(13) -0.0117(14)
C152 0.0420(17) 0.0244(14) 0.0249(14) -0.0041(12) -0.0004(13) -0.0066(13)
C153 0.0334(16) 0.0265(15) 0.0275(14) -0.0040(12) 0.0033(12) -0.0085(12)
C154 0.0434(18) 0.0303(16) 0.0319(16) 0.0018(13) 0.0003(13) -0.0040(14)
C155 0.0399(18) 0.0411(18) 0.0476(19) 0.0003(15) -0.0101(15) -0.0012(15)
C156 0.059(2) 0.0376(18) 0.0423(19) 0.0093(15) 0.0013(16) 0.0004(16)
C157 0.053(2) 0.0318(17) 0.0408(18) -0.0029(14) 0.0013(15) -0.0005(15)
C162 0.115(4) 0.077(3) 0.081(3) 0.001(3) -0.003(3) -0.024(3)
C163 0.078(3) 0.095(4) 0.085(3) -0.015(3) 0.019(3) -0.019(3)
C164 0.070(3) 0.091(3) 0.070(3) -0.014(3) 0.011(2) -0.017(2)
C165 0.065(3) 0.091(3) 0.072(3) 0.010(3) 0.017(2) -0.009(2)
C166 0.107(4) 0.082(3) 0.083(3) -0.003(3) 0.051(3) -0.007(3)
C167 0.108(4) 0.094(4) 0.134(5) 0.016(4) 0.060(4) 0.012(3)
O168 0.0339(11) 0.0242(10) 0.0276(10) -0.0027(8) 0.0013(8) -0.0043(8)
O169 0.0238(10) 0.0343(11) 0.0285(10) -0.0033(8) 0.0014(8) -0.0001(8)
K170 0.0306(3) 0.0306(3) 0.0276(3) 0.0020(3) 0.0084(3) 0.0013(3)
C158 0.0458(19) 0.0404(18) 0.0378(17) -0.0019(14) 0.0134(15) -0.0078(15)
_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
P1 O41 1.4979(19) . ?
P1 O2 1.6548(18) . ?
P1 O31 1.7258(19) . ?
P1 N24 1.735(2) . ?
P1 N17 1.797(2) . ?
P1 K40 3.4767(9) . ?
P1 K124 3.6222(9) . ?
P1 K81 3.7370(9) . ?
O2 C3 1.383(3) . ?
C3 C4 1.387(4) . ?
C3 C8 1.388(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.530(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.385(4) . ?
C7 C6 1.397(4) . ?
C7 H7 0.9500 . ?
C6 C13 1.539(4) . ?
C8 N17 1.387(3) . ?
C9 C11 1.528(4) . ?
C9 C10 1.530(4) . ?
C9 C12 1.542(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.514(5) . ?
C13 C16 1.520(5) . ?
C13 C14 1.525(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N17 C18 1.393(3) . ?
C18 C19 1.384(4) . ?
C18 C23 1.409(4) . ?
C18 K124 3.514(3) . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C23 C22 1.383(4) . ?
C23 N24 1.398(3) . ?
C22 H22 0.9500 . ?
N24 C25 1.396(4) . ?
C25 C26 1.387(4) . ?
C25 C30 1.389(4) . ?
C26 C27 1.401(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C32 1.544(4) . ?
C29 C30 1.392(4) . ?
C29 C28 1.411(4) . ?
C29 C36 1.528(4) . ?
C28 H28 0.9500 . ?
C30 O31 1.368(3) . ?
C30 K40 3.457(3) . ?
O31 K40 2.8547(19) . ?
C32 C35 1.518(5) . ?
C32 C33 1.522(5) . ?
C32 C34 1.546(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.531(4) . ?
C36 C37 1.540(4) . ?
C36 C38 1.543(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 K40 3.355(3) . ?
C39 H39C 1.1204 . ?
C39 H39B 1.0688 . ?
C39 H39A 1.0252 . ?
K40 O82 2.6055(19) . ?
K40 O168 2.6577(19) . ?
K40 O41 2.7017(19) . ?
K40 C146 3.295(3) . ?
K40 C141 3.442(3) . ?
K40 P123 3.5684(9) . ?
K40 P42 3.8653(9) . ?
K40 K170 3.9247(8) . ?
K40 H39B 2.7902 . ?
K40 H39A 2.9880 . ?
O41 K81 2.6077(19) . ?
O41 K124 2.6487(19) . ?
P42 O82 1.4959(19) . ?
P42 O43 1.6528(19) . ?
P42 O72 1.731(2) . ?
P42 N65 1.737(2) . ?
P42 N58 1.801(2) . ?
P42 K81 3.5037(9) . ?
P42 K170 3.5058(9) . ?
C45 C44 1.383(4) . ?
C45 C46 1.396(4) . ?
C45 C50 1.539(5) . ?
C44 C49 1.384(4) . ?
C44 O43 1.387(3) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C54 1.538(4) . ?
C49 C48 1.388(4) . ?
C49 N58 1.392(3) . ?
C48 H48 0.9500 . ?
C50 C52 1.529(6) . ?
C50 C53 1.529(5) . ?
C50 C51 1.540(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C57 1.515(5) . ?
C54 C56 1.522(4) . ?
C54 C55 1.543(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N58 C59 1.390(3) . ?
C59 C60 1.383(4) . ?
C59 C64 1.409(4) . ?
C59 K81 3.327(3) . ?
C60 C61 1.394(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(4) . ?
C63 H63 0.9500 . ?
C64 N65 1.402(3) . ?
C64 K81 3.255(3) . ?
N65 C66 1.403(3) . ?
N65 K81 3.443(2) . ?
C66 C67 1.377(4) . ?
C66 C71 1.386(4) . ?
C67 C68 1.397(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(4) . ?
C68 C73 1.535(4) . ?
C69 C70 1.401(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(4) . ?
C70 C77 1.534(4) . ?
C71 O72 1.372(3) . ?
O72 K170 2.8653(19) . ?
C73 C74 1.529(5) . ?
C73 C76 1.531(5) . ?
C73 C75 1.541(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C80 1.523(6) . ?
C77 C78 1.526(4) . ?
C77 C79 1.542(5) . ?
C78 K170 3.395(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
K81 O169 2.6528(19) . ?
K81 O82 2.7141(19) . ?
K81 O84 2.9015(18) . ?
K81 C93 3.380(3) . ?
K81 P83 3.5059(9) . ?
O82 K170 2.6964(19) . ?
P83 O169 1.5028(19) . ?
P83 O113 1.6605(19) . ?
P83 O84 1.7257(19) . ?
P83 N99 1.729(2) . ?
P83 N106 1.794(2) . ?
P83 K170 3.6374(9) . ?
P83 K124 3.7053(9) . ?
O84 C85 1.373(3) . ?
C85 C90 1.384(4) . ?
C85 C86 1.387(4) . ?
C86 C87 1.406(4) . ?
C86 C91 1.533(4) . ?
C87 C88 1.395(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.391(4) . ?
C88 C95 1.545(4) . ?
C89 C90 1.389(4) . ?
C89 H89 0.9500 . ?
C90 N99 1.403(3) . ?
C91 C94 1.534(4) . ?
C91 C93 1.538(4) . ?
C91 C92 1.538(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C97 1.526(4) . ?
C95 C96 1.530(4) . ?
C95 C98 1.535(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N99 C100 1.400(3) . ?
C100 C101 1.385(4) . ?
C100 C105 1.410(4) . ?
C101 C102 1.385(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.383(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.385(4) . ?
C104 H104 0.9500 . ?
C105 N106 1.391(3) . ?
N106 C107 1.395(3) . ?
C107 C108 1.385(4) . ?
C107 C112 1.393(4) . ?
C108 C109 1.393(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.393(4) . ?
C109 C114 1.535(4) . ?
C110 C111 1.398(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.387(4) . ?
C111 C118 1.532(4) . ?
C112 O113 1.385(3) . ?
C114 C116 1.518(4) . ?
C114 C115 1.532(4) . ?
C114 C117 1.539(4) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C118 C121 1.515(4) . ?
C118 C119 1.527(4) . ?
C118 C120 1.536(4) . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
O122 C153 1.383(3) . ?
O122 P123 1.6614(19) . ?
P123 O168 1.5062(18) . ?
P123 O125 1.7109(19) . ?
P123 N140 1.733(2) . ?
P123 N147 1.792(2) . ?
P123 K124 3.5775(9) . ?
P123 K170 3.7376(9) . ?
K124 O168 2.6369(19) . ?
K124 O169 2.6710(19) . ?
K124 O125 3.0838(19) . ?
K124 C135 3.452(3) . ?
K124 K170 3.9522(8) . ?
O125 C126 1.376(3) . ?
C126 C127 1.385(4) . ?
C126 C131 1.391(4) . ?
C127 C128 1.401(4) . ?
C127 C132 1.538(4) . ?
C128 C129 1.394(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.395(4) . ?
C129 C136 1.540(4) . ?
C130 C131 1.388(4) . ?
C130 H130 0.9500 . ?
C131 N140 1.399(3) . ?
C132 C133 1.526(4) . ?
C132 C135 1.529(4) . ?
C132 C134 1.534(4) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 C138 1.513(4) . ?
C136 C139 1.536(4) . ?
C136 C137 1.539(4) . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C139 H13P 0.9800 . ?
C139 H13Q 0.9800 . ?
C139 H13R 0.9800 . ?
N140 C141 1.402(3) . ?
C141 C142 1.387(4) . ?
C141 C146 1.410(4) . ?
C142 C143 1.390(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.373(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.397(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.381(4) . ?
C145 H145 0.9500 . ?
C146 N147 1.390(3) . ?
N147 C148 1.387(3) . ?
C148 C149 1.379(4) . ?
C148 C153 1.393(4) . ?
C149 C150 1.395(4) . ?
C149 H149 0.9500 . ?
C150 C151 1.391(4) . ?
C150 C158 1.542(4) . ?
C151 C152 1.407(4) . ?
C151 H151 0.9500 . ?
C152 C153 1.391(4) . ?
C152 C154 1.523(4) . ?
C154 C156 1.528(4) . ?
C154 C157 1.538(4) . ?
C154 C155 1.538(4) . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 H15J 0.9800 . ?
C157 H15K 0.9800 . ?
C157 H15L 0.9800 . ?
C162 C163 1.521(6) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 C164 1.536(6) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C164 C165 1.534(6) . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
C165 C166 1.443(6) . ?
C165 H16K 0.9900 . ?
C165 H16L 0.9900 . ?
C166 C167 1.510(6) . ?
C166 H16M 0.9900 . ?
C166 H16N 0.9900 . ?
C167 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
O168 K170 2.6382(19) . ?
O169 K170 2.6168(19) . ?
C158 160C 1.470(12) . ?
C158 159C 1.472(13) . ?
C158 160B 1.485(11) . ?
C158 159A 1.515(12) . ?
C158 161A 1.531(11) . ?
C158 161B 1.551(11) . ?
C158 161C 1.554(14) . ?
C158 159B 1.573(10) . ?
C158 160A 1.610(10) . ?
160A H16R 0.9800 . ?
160A H16S 0.9800 . ?
160A H16T 0.9800 . ?
159A H15M 0.9800 . ?
159A H15N 0.9800 . ?
159A H15O 0.9800 . ?
161A H16U 0.9800 . ?
161A H16V 0.9800 . ?
161A H16W 0.9800 . ?
160B H16X 0.9800 . ?
160B H16Y 0.9800 . ?
160B H16Z 0.9800 . ?
159B H15P 0.9800 . ?
159B H15Q 0.9800 . ?
159B H15R 0.9800 . ?
161B H111 0.9800 . ?
161B H112 0.9800 . ?
161B H113 0.9800 . ?
159C H15S 0.9800 . ?
159C H15T 0.9800 . ?
159C H15U 0.9800 . ?
161C H114 0.9800 . ?
161C H115 0.9800 . ?
161C H116 0.9800 . ?
160C H117 0.9800 . ?
160C H118 0.9800 . ?
160C H119 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
O41 P1 O2 111.39(10) . . ?
O41 P1 O31 98.21(10) . . ?
O2 P1 O31 85.68(9) . . ?
O41 P1 N24 115.18(11) . . ?
O2 P1 N24 133.41(11) . . ?
O31 P1 N24 86.39(10) . . ?
O41 P1 N17 100.73(11) . . ?
O2 P1 N17 87.41(10) . . ?
O31 P1 N17 161.06(11) . . ?
N24 P1 N17 85.61(11) . . ?
O41 P1 K40 47.53(7) . . ?
O2 P1 K40 119.80(7) . . ?
O31 P1 K40 54.81(6) . . ?
N24 P1 K40 91.51(8) . . ?
N17 P1 K40 142.53(8) . . ?
O41 P1 K124 39.71(7) . . ?
O2 P1 K124 135.23(7) . . ?
O31 P1 K124 123.98(7) . . ?
N24 P1 K124 85.48(8) . . ?
N17 P1 K124 72.40(8) . . ?
K40 P1 K124 70.128(19) . . ?
O41 P1 K81 32.81(7) . . ?
O2 P1 K81 78.66(7) . . ?
O31 P1 K81 98.43(6) . . ?
N24 P1 K81 147.93(8) . . ?
N17 P1 K81 97.46(8) . . ?
K40 P1 K81 66.789(18) . . ?
K124 P1 K81 65.468(18) . . ?
C3 O2 P1 115.46(16) . . ?
O2 C3 C4 123.6(2) . . ?
O2 C3 C8 113.3(2) . . ?
C4 C3 C8 123.1(3) . . ?
C3 C4 C5 115.0(2) . . ?
C3 C4 C9 122.0(2) . . ?
C5 C4 C9 122.9(2) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 C13 120.6(3) . . ?
C7 C6 C13 120.6(3) . . ?
C7 C8 N17 130.9(3) . . ?
C7 C8 C3 120.1(3) . . ?
N17 C8 C3 109.0(2) . . ?
C11 C9 C10 107.9(2) . . ?
C11 C9 C4 111.9(2) . . ?
C10 C9 C4 110.4(2) . . ?
C11 C9 C12 108.0(2) . . ?
C10 C9 C12 109.6(3) . . ?
C4 C9 C12 109.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 108.8(3) . . ?
C15 C13 C14 110.3(4) . . ?
C16 C13 C14 107.0(3) . . ?
C15 C13 C6 108.4(3) . . ?
C16 C13 C6 110.8(3) . . ?
C14 C13 C6 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 N17 C18 129.3(2) . . ?
C8 N17 P1 113.03(18) . . ?
C18 N17 P1 114.16(19) . . ?
C19 C18 N17 129.9(3) . . ?
C19 C18 C23 119.6(3) . . ?
N17 C18 C23 110.5(2) . . ?
C19 C18 K124 101.91(18) . . ?
N17 C18 K124 78.97(15) . . ?
C23 C18 K124 86.54(16) . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C22 C23 N24 128.1(3) . . ?
C22 C23 C18 120.7(3) . . ?
N24 C23 C18 111.1(2) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C25 N24 C23 127.8(2) . . ?
C25 N24 P1 114.78(18) . . ?
C23 N24 P1 115.40(19) . . ?
C26 C25 C30 120.8(3) . . ?
C26 C25 N24 129.5(3) . . ?
C30 C25 N24 109.4(2) . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 C32 122.2(3) . . ?
C26 C27 C32 118.6(3) . . ?
C30 C29 C28 115.1(3) . . ?
C30 C29 C36 121.5(2) . . ?
C28 C29 C36 123.4(3) . . ?
C27 C28 C29 123.6(3) . . ?
C27 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
O31 C30 C25 112.2(2) . . ?
O31 C30 C29 125.1(2) . . ?
C25 C30 C29 122.6(3) . . ?
O31 C30 K40 53.14(12) . . ?
C25 C30 K40 104.78(17) . . ?
C29 C30 K40 109.82(18) . . ?
C30 O31 P1 114.75(16) . . ?
C30 O31 K40 104.32(15) . . ?
P1 O31 K40 95.59(8) . . ?
C35 C32 C33 108.2(3) . . ?
C35 C32 C27 112.2(3) . . ?
C33 C32 C27 109.6(3) . . ?
C35 C32 C34 109.2(3) . . ?
C33 C32 C34 109.6(3) . . ?
C27 C32 C34 108.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C39 111.0(2) . . ?
C29 C36 C37 108.8(3) . . ?
C39 C36 C37 109.2(2) . . ?
C29 C36 C38 111.2(2) . . ?
C39 C36 C38 107.7(3) . . ?
C37 C36 C38 108.9(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 K40 121.05(18) . . ?
C36 C39 H39C 111.5 . . ?
K40 C39 H39C 127.0 . . ?
C36 C39 H39B 109.7 . . ?
K40 C39 H39B 49.9 . . ?
H39C C39 H39B 107.2 . . ?
C36 C39 H39A 112.5 . . ?
K40 C39 H39A 60.6 . . ?
H39C C39 H39A 105.9 . . ?
H39B C39 H39A 109.8 . . ?
O82 K40 O168 84.18(6) . . ?
O82 K40 O41 82.45(6) . . ?
O168 K40 O41 79.08(6) . . ?
O82 K40 O31 113.63(6) . . ?
O168 K40 O31 121.92(6) . . ?
O41 K40 O31 52.04(5) . . ?
O82 K40 C146 122.42(7) . . ?
O168 K40 C146 67.06(6) . . ?
O41 K40 C146 133.64(7) . . ?
O31 K40 C146 123.94(6) . . ?
O82 K40 C39 109.55(7) . . ?
O168 K40 C39 165.44(7) . . ?
O41 K40 C39 106.88(7) . . ?
O31 K40 C39 57.92(7) . . ?
C146 K40 C39 100.42(7) . . ?
O82 K40 C141 141.94(6) . . ?
O168 K40 C141 66.52(6) . . ?
O41 K40 C141 113.25(6) . . ?
O31 K40 C141 102.64(6) . . ?
C146 K40 C141 24.04(6) . . ?
C39 K40 C141 98.99(7) . . ?
O82 K40 C30 135.74(6) . . ?
O168 K40 C30 119.88(6) . . ?
O41 K40 C30 68.41(6) . . ?
O31 K40 C30 22.54(6) . . ?
C146 K40 C30 101.66(7) . . ?
C39 K40 C30 53.43(7) . . ?
C141 K40 C30 81.64(6) . . ?
O82 K40 P1 102.30(4) . . ?
O168 K40 P1 94.68(4) . . ?
O41 K40 P1 24.14(4) . . ?
O31 K40 P1 29.61(4) . . ?
C146 K40 P1 127.68(5) . . ?
C39 K40 P1 87.27(6) . . ?
C141 K40 P1 103.75(5) . . ?
C30 K40 P1 44.27(5) . . ?
O82 K40 P123 102.72(4) . . ?
O168 K40 P123 22.46(4) . . ?
O41 K40 P123 94.05(4) . . ?
O31 K40 P123 123.03(4) . . ?
C146 K40 P123 45.80(5) . . ?
C39 K40 P123 143.29(6) . . ?
C141 K40 P123 44.44(5) . . ?
C30 K40 P123 111.59(5) . . ?
P1 K40 P123 102.74(2) . . ?
O82 K40 P42 14.60(4) . . ?
O168 K40 P42 95.46(4) . . ?
O41 K40 P42 93.66(4) . . ?
O31 K40 P42 114.64(4) . . ?
C146 K40 P42 119.38(5) . . ?
C39 K40 P42 97.36(6) . . ?
C141 K40 P42 142.50(5) . . ?
C30 K40 P42 134.31(5) . . ?
P1 K40 P42 110.55(2) . . ?
P123 K40 P42 111.31(2) . . ?
O82 K40 K170 43.15(4) . . ?
O168 K40 K170 41.99(4) . . ?
O41 K40 K170 84.53(4) . . ?
O31 K40 K170 135.85(4) . . ?
C146 K40 K170 90.16(5) . . ?
C39 K40 K170 149.95(6) . . ?
C141 K40 K170 101.75(5) . . ?
C30 K40 K170 151.40(5) . . ?
P1 K40 K170 108.40(2) . . ?
P123 K40 K170 59.616(17) . . ?
P42 K40 K170 53.485(16) . . ?
O82 K40 H39B 97.0 . . ?
O168 K40 H39B 173.1 . . ?
O41 K40 H39B 94.3 . . ?
O31 K40 H39B 51.4 . . ?
C146 K40 H39B 117.4 . . ?
C39 K40 H39B 17.0 . . ?
C141 K40 H39B 115.1 . . ?
C30 K40 H39B 54.9 . . ?
P1 K40 H39B 78.4 . . ?
P123 K40 H39B 159.4 . . ?
P42 K40 H39B 86.9 . . ?
K170 K40 H39B 140.0 . . ?
O82 K40 H39A 118.8 . . ?
O168 K40 H39A 149.5 . . ?
O41 K40 H39A 121.1 . . ?
O31 K40 H39A 69.5 . . ?
C146 K40 H39A 83.1 . . ?
C39 K40 H39A 17.4 . . ?
C141 K40 H39A 83.8 . . ?
C30 K40 H39A 58.6 . . ?
P1 K40 H39A 99.0 . . ?
P123 K40 H39A 127.1 . . ?
P42 K40 H39A 104.9 . . ?
K170 K40 H39A 149.6 . . ?
H39B K40 H39A 34.3 . . ?
P1 O41 K81 129.05(10) . . ?
P1 O41 K124 119.11(10) . . ?
K81 O41 K124 98.45(6) . . ?
P1 O41 K40 108.32(9) . . ?
K81 O41 K40 96.98(6) . . ?
K124 O41 K40 99.37(6) . . ?
O82 P42 O43 111.57(10) . . ?
O82 P42 O72 98.88(10) . . ?
O43 P42 O72 85.58(10) . . ?
O82 P42 N65 114.09(11) . . ?
O43 P42 N65 134.30(11) . . ?
O72 P42 N65 85.91(10) . . ?
O82 P42 N58 101.44(11) . . ?
O43 P42 N58 87.41(10) . . ?
O72 P42 N58 159.67(10) . . ?
N65 P42 N58 85.40(10) . . ?
O82 P42 K81 47.01(7) . . ?
O43 P42 K81 146.45(8) . . ?
O72 P42 K81 119.45(7) . . ?
N65 P42 K81 73.58(7) . . ?
N58 P42 K81 75.34(7) . . ?
O82 P42 K170 46.21(7) . . ?
O43 P42 K170 114.22(7) . . ?
O72 P42 K170 54.33(6) . . ?
N65 P42 K170 96.29(8) . . ?
N58 P42 K170 145.10(8) . . ?
K81 P42 K170 71.829(19) . . ?
O82 P42 K40 26.05(7) . . ?
O43 P42 K40 87.29(7) . . ?
O72 P42 K40 107.14(7) . . ?
N65 P42 K40 137.91(8) . . ?
N58 P42 K40 91.54(7) . . ?
K81 P42 K40 65.098(18) . . ?
K170 P42 K40 64.124(17) . . ?
C44 C45 C46 115.1(3) . . ?
C44 C45 C50 121.5(3) . . ?
C46 C45 C50 123.3(3) . . ?
C45 C44 C49 122.8(3) . . ?
C45 C44 O43 123.5(3) . . ?
C49 C44 O43 113.4(2) . . ?
C44 O43 P42 115.54(17) . . ?
C47 C46 C45 124.1(3) . . ?
C47 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C46 C47 C48 118.5(3) . . ?
C46 C47 C54 119.7(3) . . ?
C48 C47 C54 121.8(3) . . ?
C44 C49 C48 120.4(2) . . ?
C44 C49 N58 109.0(2) . . ?
C48 C49 N58 130.6(3) . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C52 C50 C53 107.2(3) . . ?
C52 C50 C45 110.4(3) . . ?
C53 C50 C45 111.3(3) . . ?
C52 C50 C51 111.2(4) . . ?
C53 C50 C51 109.3(3) . . ?
C45 C50 C51 107.5(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C54 C56 109.7(3) . . ?
C57 C54 C47 112.2(3) . . ?
C56 C54 C47 110.1(3) . . ?
C57 C54 C55 107.8(3) . . ?
C56 C54 C55 107.4(3) . . ?
C47 C54 C55 109.5(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 N58 C49 128.6(2) . . ?
C59 N58 P42 114.83(17) . . ?
C49 N58 P42 112.91(17) . . ?
C60 C59 N58 130.3(2) . . ?
C60 C59 C64 119.5(2) . . ?
N58 C59 C64 110.1(2) . . ?
C60 C59 K81 104.56(17) . . ?
N58 C59 K81 85.81(14) . . ?
C64 C59 K81 74.81(14) . . ?
C59 C60 C61 119.0(2) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 121.1(3) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 120.6(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 118.3(2) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C63 C64 N65 127.1(2) . . ?
C63 C64 C59 121.3(2) . . ?
N65 C64 C59 111.4(2) . . ?
C63 C64 K81 98.97(16) . . ?
N65 C64 K81 85.54(14) . . ?
C59 C64 K81 80.50(15) . . ?
C64 N65 C66 125.9(2) . . ?
C64 N65 P42 115.59(17) . . ?
C66 N65 P42 114.86(17) . . ?
C64 N65 K81 70.52(13) . . ?
C66 N65 K81 139.64(16) . . ?
P42 N65 K81 77.48(8) . . ?
C67 C66 C71 121.7(2) . . ?
C67 C66 N65 129.0(2) . . ?
C71 C66 N65 108.9(2) . . ?
C66 C67 C68 118.6(3) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 H67 120.7 . . ?
C69 C68 C67 118.5(3) . . ?
C69 C68 C73 119.7(3) . . ?
C67 C68 C73 121.7(3) . . ?
C68 C69 C70 123.9(3) . . ?
C68 C69 H69 118.0 . . ?
C70 C69 H69 118.0 . . ?
C71 C70 C69 115.4(3) . . ?
C71 C70 C77 122.2(3) . . ?
C69 C70 C77 122.4(3) . . ?
O72 C71 C66 112.3(2) . . ?
O72 C71 C70 125.8(3) . . ?
C66 C71 C70 121.8(3) . . ?
C71 O72 P42 114.54(16) . . ?
C71 O72 K170 111.55(15) . . ?
P42 O72 K170 96.27(8) . . ?
C74 C73 C76 108.3(3) . . ?
C74 C73 C68 111.9(2) . . ?
C76 C73 C68 110.5(3) . . ?
C74 C73 C75 107.9(3) . . ?
C76 C73 C75 110.1(3) . . ?
C68 C73 C75 108.0(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C77 C78 109.3(3) . . ?
C80 C77 C70 108.0(3) . . ?
C78 C77 C70 111.4(2) . . ?
C80 C77 C79 110.3(3) . . ?
C78 C77 C79 107.1(3) . . ?
C70 C77 C79 110.9(3) . . ?
C77 C78 K170 125.12(18) . . ?
C77 C78 H78A 109.5 . . ?
K170 C78 H78A 124.3 . . ?
C77 C78 H78B 109.5 . . ?
K170 C78 H78B 45.3 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
K170 C78 H78C 64.2 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O41 K81 O169 81.83(6) . . ?
O41 K81 O82 82.17(6) . . ?
O169 K81 O82 78.68(6) . . ?
O41 K81 O84 114.66(6) . . ?
O169 K81 O84 52.15(5) . . ?
O82 K81 O84 121.53(6) . . ?
O41 K81 C64 146.16(7) . . ?
O169 K81 C64 109.92(6) . . ?
O82 K81 C64 69.95(6) . . ?
O84 K81 C64 96.52(6) . . ?
O41 K81 C59 125.84(6) . . ?
O169 K81 C59 130.25(6) . . ?
O82 K81 C59 67.58(6) . . ?
O84 K81 C59 119.39(6) . . ?
C64 K81 C59 24.69(6) . . ?
O41 K81 C93 116.40(7) . . ?
O169 K81 C93 106.24(6) . . ?
O82 K81 C93 161.10(7) . . ?
O84 K81 C93 55.90(6) . . ?
C64 K81 C93 91.37(7) . . ?
C59 K81 C93 96.72(7) . . ?
O41 K81 N65 132.76(6) . . ?
O169 K81 N65 90.24(6) . . ?
O82 K81 N65 50.67(5) . . ?
O84 K81 N65 95.32(5) . . ?
C64 K81 N65 23.95(6) . . ?
C59 K81 N65 40.07(6) . . ?
C93 K81 N65 110.56(6) . . ?
O41 K81 P42 104.25(4) . . ?
O169 K81 P42 90.55(4) . . ?
O82 K81 P42 23.78(4) . . ?
O84 K81 P42 117.66(4) . . ?
C64 K81 P42 46.19(5) . . ?
C59 K81 P42 46.43(5) . . ?
C93 K81 P42 137.54(5) . . ?
N65 K81 P42 28.94(4) . . ?
O41 K81 P83 100.01(4) . . ?
O169 K81 P83 23.41(4) . . ?
O82 K81 P83 95.66(4) . . ?
O84 K81 P83 29.36(4) . . ?
C64 K81 P83 101.42(5) . . ?
C59 K81 P83 125.81(5) . . ?
C93 K81 P83 84.97(5) . . ?
N65 K81 P83 88.66(4) . . ?
P42 K81 P83 100.18(2) . . ?
O41 K81 P1 18.14(4) . . ?
O169 K81 P1 97.62(4) . . ?
O82 K81 P1 93.97(4) . . ?
O84 K81 P1 119.16(4) . . ?
C64 K81 P1 143.81(5) . . ?
C59 K81 P1 119.46(5) . . ?
C93 K81 P1 103.26(5) . . ?
N65 K81 P1 141.51(4) . . ?
P42 K81 P1 112.98(2) . . ?
P83 K81 P1 112.57(2) . . ?
O41 K81 K40 42.41(4) . . ?
O169 K81 K40 83.46(4) . . ?
O82 K81 K40 40.60(4) . . ?
O84 K81 K40 135.12(4) . . ?
C64 K81 K40 105.77(5) . . ?
C59 K81 K40 92.75(5) . . ?
C93 K81 K40 156.35(5) . . ?
N65 K81 K40 90.54(4) . . ?
P42 K81 K40 61.848(18) . . ?
P83 K81 K40 106.82(2) . . ?
P1 K81 K40 53.473(16) . . ?
P42 O82 K40 139.35(10) . . ?
P42 O82 K170 110.17(10) . . ?
K40 O82 K170 95.49(6) . . ?
P42 O82 K81 109.21(9) . . ?
K40 O82 K81 96.73(6) . . ?
K170 O82 K81 98.92(6) . . ?
O169 P83 O113 110.03(10) . . ?
O169 P83 O84 98.57(10) . . ?
O113 P83 O84 85.77(9) . . ?
O169 P83 N99 115.87(11) . . ?
O113 P83 N99 134.08(10) . . ?
O84 P83 N99 86.22(9) . . ?
O169 P83 N106 100.71(10) . . ?
O113 P83 N106 87.52(10) . . ?
O84 P83 N106 160.72(10) . . ?
N99 P83 N106 85.52(10) . . ?
O169 P83 K81 44.52(7) . . ?
O113 P83 K81 112.92(7) . . ?
O84 P83 K81 55.52(6) . . ?
N99 P83 K81 98.99(8) . . ?
N106 P83 K81 143.23(8) . . ?
O169 P83 K170 37.77(7) . . ?
O113 P83 K170 132.97(7) . . ?
O84 P83 K170 123.52(7) . . ?
N99 P83 K170 87.78(8) . . ?
N106 P83 K170 73.51(7) . . ?
K81 P83 K170 70.254(18) . . ?
O169 P83 K124 37.35(7) . . ?
O113 P83 K124 73.38(6) . . ?
O84 P83 K124 102.97(6) . . ?
N99 P83 K124 152.15(8) . . ?
N106 P83 K124 92.36(7) . . ?
K81 P83 K124 66.942(18) . . ?
K170 P83 K124 65.122(17) . . ?
C85 O84 P83 114.70(16) . . ?
C85 O84 K81 112.75(14) . . ?
P83 O84 K81 95.13(7) . . ?
O84 C85 C90 112.4(2) . . ?
O84 C85 C86 125.2(2) . . ?
C90 C85 C86 122.4(2) . . ?
C85 C86 C87 114.8(2) . . ?
C85 C86 C91 122.5(2) . . ?
C87 C86 C91 122.6(2) . . ?
C88 C87 C86 124.2(2) . . ?
C88 C87 H87 117.9 . . ?
C86 C87 H87 117.9 . . ?
C89 C88 C87 118.4(2) . . ?
C89 C88 C95 121.9(2) . . ?
C87 C88 C95 119.6(2) . . ?
C90 C89 C88 118.7(2) . . ?
C90 C89 H89 120.7 . . ?
C88 C89 H89 120.7 . . ?
C85 C90 C89 121.3(2) . . ?
C85 C90 N99 108.9(2) . . ?
C89 C90 N99 129.4(2) . . ?
C86 C91 C94 111.9(2) . . ?
C86 C91 C93 111.8(2) . . ?
C94 C91 C93 107.1(2) . . ?
C86 C91 C92 107.9(2) . . ?
C94 C91 C92 109.4(3) . . ?
C93 C91 C92 108.7(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 K81 126.03(17) . . ?
C91 C93 H93A 109.5 . . ?
K81 C93 H93A 63.4 . . ?
C91 C93 H93B 109.5 . . ?
K81 C93 H93B 123.6 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
K81 C93 H93C 46.1 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C97 C95 C96 107.5(2) . . ?
C97 C95 C98 109.2(2) . . ?
C96 C95 C98 108.4(2) . . ?
C97 C95 C88 109.2(2) . . ?
C96 C95 C88 112.7(2) . . ?
C98 C95 C88 109.8(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 N99 C90 126.7(2) . . ?
C100 N99 P83 115.63(17) . . ?
C90 N99 P83 115.17(17) . . ?
C101 C100 N99 128.1(2) . . ?
C101 C100 C105 120.6(3) . . ?
N99 C100 C105 111.3(2) . . ?
C100 C101 C102 119.1(3) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C103 C102 C101 120.5(3) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 120.9(3) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C105 C104 C103 119.2(3) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C104 C105 N106 130.4(3) . . ?
C104 C105 C100 119.6(3) . . ?
N106 C105 C100 109.9(2) . . ?
C105 N106 C107 128.6(2) . . ?
C105 N106 P83 114.83(17) . . ?
C107 N106 P83 113.02(17) . . ?
C108 C107 C112 119.7(2) . . ?
C108 C107 N106 131.2(3) . . ?
C112 C107 N106 109.0(2) . . ?
C107 C108 C109 119.6(3) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
C108 C109 C110 118.5(3) . . ?
C108 C109 C114 121.5(3) . . ?
C110 C109 C114 119.9(3) . . ?
C109 C110 C111 123.8(3) . . ?
C109 C110 H110 118.1 . . ?
C111 C110 H110 118.1 . . ?
C112 C111 C110 115.1(3) . . ?
C112 C111 C118 122.0(2) . . ?
C110 C111 C118 122.9(2) . . ?
O113 C112 C111 123.7(2) . . ?
O113 C112 C107 113.1(2) . . ?
C111 C112 C107 123.1(2) . . ?
C112 O113 P83 115.46(16) . . ?
C116 C114 C115 107.9(3) . . ?
C116 C114 C109 112.7(2) . . ?
C115 C114 C109 111.2(2) . . ?
C116 C114 C117 108.5(3) . . ?
C115 C114 C117 108.8(3) . . ?
C109 C114 C117 107.7(2) . . ?
C114 C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C114 C116 H11G 109.5 . . ?
C114 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C114 C117 H11J 109.5 . . ?
C114 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C114 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C121 C118 C119 107.6(3) . . ?
C121 C118 C111 112.4(3) . . ?
C119 C118 C111 110.5(2) . . ?
C121 C118 C120 108.7(3) . . ?
C119 C118 C120 108.3(3) . . ?
C111 C118 C120 109.3(2) . . ?
C118 C119 H11M 109.5 . . ?
C118 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C118 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C118 C121 H12G 109.5 . . ?
C118 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C118 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C153 O122 P123 114.99(17) . . ?
O168 P123 O122 109.94(10) . . ?
O168 P123 O125 99.38(10) . . ?
O122 P123 O125 86.00(9) . . ?
O168 P123 N140 114.42(11) . . ?
O122 P123 N140 135.65(10) . . ?
O125 P123 N140 86.69(10) . . ?
O168 P123 N147 100.93(11) . . ?
O122 P123 N147 87.11(10) . . ?
O125 P123 N147 159.69(10) . . ?
N140 P123 N147 84.94(11) . . ?
O168 P123 K40 42.40(7) . . ?
O122 P123 K40 136.94(7) . . ?
O125 P123 K40 124.32(7) . . ?
N140 P123 K40 80.98(8) . . ?
N147 P123 K40 72.46(7) . . ?
O168 P123 K124 41.16(7) . . ?
O122 P123 K124 113.31(7) . . ?
O125 P123 K124 59.49(7) . . ?
N140 P123 K124 100.02(8) . . ?
N147 P123 K124 140.37(8) . . ?
K40 P123 K124 69.635(18) . . ?
O168 P123 K170 34.51(7) . . ?
O122 P123 K170 77.34(7) . . ?
O125 P123 K170 108.57(7) . . ?
N140 P123 K170 145.67(8) . . ?
N147 P123 K170 88.46(8) . . ?
K40 P123 K170 64.937(17) . . ?
K124 P123 K170 65.363(17) . . ?
O168 K124 O41 80.41(6) . . ?
O168 K124 O169 81.58(6) . . ?
O41 K124 O169 80.73(6) . . ?
O168 K124 O125 50.12(5) . . ?
O41 K124 O125 118.07(6) . . ?
O169 K124 O125 118.24(6) . . ?
O168 K124 C135 103.38(6) . . ?
O41 K124 C135 151.80(7) . . ?
O169 K124 C135 127.40(7) . . ?
O125 K124 C135 54.37(6) . . ?
O168 K124 C18 123.67(7) . . ?
O41 K124 C18 64.67(6) . . ?
O169 K124 C18 129.69(6) . . ?
O125 K124 C18 110.18(6) . . ?
C135 K124 C18 91.34(7) . . ?
O168 K124 P123 22.08(4) . . ?
O41 K124 P123 94.78(4) . . ?
O169 K124 P123 100.38(4) . . ?
O125 K124 P123 28.55(4) . . ?
C135 K124 P123 82.78(5) . . ?
C18 K124 P123 117.08(5) . . ?
O168 K124 P1 91.76(4) . . ?
O41 K124 P1 21.18(4) . . ?
O169 K124 P1 100.05(4) . . ?
O125 K124 P1 115.05(4) . . ?
C135 K124 P1 131.49(6) . . ?
C18 K124 P1 44.20(5) . . ?
P123 K124 P1 99.72(2) . . ?
O168 K124 P83 98.10(4) . . ?
O41 K124 P83 94.45(4) . . ?
O169 K124 P83 19.96(4) . . ?
O125 K124 P83 123.27(4) . . ?
C135 K124 P83 112.32(5) . . ?
C18 K124 P83 125.96(5) . . ?
P123 K124 P83 113.73(2) . . ?
P1 K124 P83 110.64(2) . . ?
O168 K124 K170 41.49(4) . . ?
O41 K124 K170 84.65(4) . . ?
O169 K124 K170 41.11(4) . . ?
O125 K124 K170 80.17(4) . . ?
C135 K124 K170 116.97(6) . . ?
C18 K124 K170 149.11(5) . . ?
P123 K124 K170 59.273(17) . . ?
P1 K124 K170 104.91(2) . . ?
P83 K124 K170 56.609(16) . . ?
O168 K124 K81 85.45(4) . . ?
O41 K124 K81 40.39(4) . . ?
O169 K124 K81 41.44(4) . . ?
O125 K124 K81 135.57(4) . . ?
C135 K124 K81 165.32(5) . . ?
C18 K124 K81 93.41(5) . . ?
P123 K124 K81 107.21(2) . . ?
P1 K124 K81 58.656(17) . . ?
P83 K124 K81 54.135(16) . . ?
K170 K124 K81 62.436(15) . . ?
O168 K124 K40 39.78(4) . . ?
O41 K124 K40 40.79(4) . . ?
O169 K124 K40 81.20(4) . . ?
O125 K124 K40 81.75(4) . . ?
C135 K124 K40 134.46(5) . . ?
C18 K124 K40 93.33(5) . . ?
P123 K124 K40 55.078(16) . . ?
P1 K124 K40 53.264(16) . . ?
P83 K124 K40 101.054(19) . . ?
K170 K124 K40 58.475(15) . . ?
K81 K124 K40 59.102(14) . . ?
C126 O125 P123 115.28(16) . . ?
C126 O125 K124 110.06(14) . . ?
P123 O125 K124 91.96(7) . . ?
O125 C126 C127 125.0(2) . . ?
O125 C126 C131 112.5(2) . . ?
C127 C126 C131 122.4(2) . . ?
C126 C127 C128 115.1(3) . . ?
C126 C127 C132 122.2(2) . . ?
C128 C127 C132 122.5(2) . . ?
C129 C128 C127 124.0(3) . . ?
C129 C128 H128 118.0 . . ?
C127 C128 H128 118.0 . . ?
C128 C129 C130 118.7(3) . . ?
C128 C129 C136 119.1(2) . . ?
C130 C129 C136 122.1(3) . . ?
C131 C130 C129 118.5(3) . . ?
C131 C130 H130 120.8 . . ?
C129 C130 H130 120.8 . . ?
C130 C131 C126 121.0(2) . . ?
C130 C131 N140 130.0(2) . . ?
C126 C131 N140 108.6(2) . . ?
C133 C132 C135 107.2(3) . . ?
C133 C132 C134 109.5(3) . . ?
C135 C132 C134 109.6(3) . . ?
C133 C132 C127 111.7(3) . . ?
C135 C132 C127 110.8(2) . . ?
C134 C132 C127 107.9(2) . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C134 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C132 C135 K124 128.02(18) . . ?
C132 C135 H13G 109.5 . . ?
K124 C135 H13G 121.6 . . ?
C132 C135 H13H 109.5 . . ?
K124 C135 H13H 63.6 . . ?
H13G C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
K124 C135 H13I 46.0 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C138 C136 C139 107.6(2) . . ?
C138 C136 C137 108.4(3) . . ?
C139 C136 C137 110.2(3) . . ?
C138 C136 C129 112.5(2) . . ?
C139 C136 C129 108.4(2) . . ?
C137 C136 C129 109.6(2) . . ?
C136 C137 H13J 109.5 . . ?
C136 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C136 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C136 C138 H13M 109.5 . . ?
C136 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C136 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C136 C139 H13P 109.5 . . ?
C136 C139 H13Q 109.5 . . ?
H13P C139 H13Q 109.5 . . ?
C136 C139 H13R 109.5 . . ?
H13P C139 H13R 109.5 . . ?
H13Q C139 H13R 109.5 . . ?
C131 N140 C141 128.3(2) . . ?
C131 N140 P123 115.66(17) . . ?
C141 N140 P123 115.27(18) . . ?
C142 C141 N140 128.5(3) . . ?
C142 C141 C146 120.4(3) . . ?
N140 C141 C146 110.8(2) . . ?
C142 C141 K40 100.44(17) . . ?
N140 C141 K40 89.92(14) . . ?
C146 C141 K40 72.15(15) . . ?
C141 C142 C143 118.9(3) . . ?
C141 C142 H142 120.6 . . ?
C143 C142 H142 120.6 . . ?
C144 C143 C142 120.7(3) . . ?
C144 C143 H143 119.6 . . ?
C142 C143 H143 119.6 . . ?
C143 C144 C145 121.0(3) . . ?
C143 C144 H144 119.5 . . ?
C145 C144 H144 119.5 . . ?
C146 C145 C144 118.8(3) . . ?
C146 C145 H145 120.6 . . ?
C144 C145 H145 120.6 . . ?
C145 C146 N147 130.0(3) . . ?
C145 C146 C141 120.1(2) . . ?
N147 C146 C141 109.8(2) . . ?
C145 C146 K40 96.29(17) . . ?
N147 C146 K40 85.61(15) . . ?
C141 C146 K40 83.82(15) . . ?
C148 N147 C146 130.8(2) . . ?
C148 N147 P123 113.67(18) . . ?
C146 N147 P123 114.34(18) . . ?
C149 C148 N147 131.1(3) . . ?
C149 C148 C153 120.6(3) . . ?
N147 C148 C153 108.3(2) . . ?
C148 C149 C150 119.3(3) . . ?
C148 C149 H149 120.3 . . ?
C150 C149 H149 120.3 . . ?
C151 C150 C149 118.5(3) . . ?
C151 C150 C158 120.8(3) . . ?
C149 C150 C158 120.6(3) . . ?
C150 C151 C152 124.0(3) . . ?
C150 C151 H151 118.0 . . ?
C152 C151 H151 118.0 . . ?
C153 C152 C151 114.9(3) . . ?
C153 C152 C154 121.8(3) . . ?
C151 C152 C154 123.3(3) . . ?
O122 C153 C152 123.8(3) . . ?
O122 C153 C148 113.5(2) . . ?
C152 C153 C148 122.6(3) . . ?
C152 C154 C156 112.0(3) . . ?
C152 C154 C157 109.9(2) . . ?
C156 C154 C157 108.2(2) . . ?
C152 C154 C155 110.0(2) . . ?
C156 C154 C155 107.6(2) . . ?
C157 C154 C155 109.0(3) . . ?
C154 C155 H15D 109.5 . . ?
C154 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C154 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C154 C156 H15G 109.5 . . ?
C154 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C154 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C154 C157 H15J 109.5 . . ?
C154 C157 H15K 109.5 . . ?
H15J C157 H15K 109.5 . . ?
C154 C157 H15L 109.5 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
C163 C162 H16D 109.5 . . ?
C163 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C163 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C162 C163 C164 114.8(4) . . ?
C162 C163 H16G 108.6 . . ?
C164 C163 H16G 108.6 . . ?
C162 C163 H16H 108.6 . . ?
C164 C163 H16H 108.6 . . ?
H16G C163 H16H 107.6 . . ?
C165 C164 C163 115.2(4) . . ?
C165 C164 H16I 108.5 . . ?
C163 C164 H16I 108.5 . . ?
C165 C164 H16J 108.5 . . ?
C163 C164 H16J 108.5 . . ?
H16I C164 H16J 107.5 . . ?
C166 C165 C164 116.1(4) . . ?
C166 C165 H16K 108.3 . . ?
C164 C165 H16K 108.3 . . ?
C166 C165 H16L 108.3 . . ?
C164 C165 H16L 108.3 . . ?
H16K C165 H16L 107.4 . . ?
C165 C166 C167 114.0(4) . . ?
C165 C166 H16M 108.7 . . ?
C167 C166 H16M 108.7 . . ?
C165 C166 H16N 108.7 . . ?
C167 C166 H16N 108.7 . . ?
H16M C166 H16N 107.6 . . ?
C166 C167 H16O 109.5 . . ?
C166 C167 H16P 109.5 . . ?
H16O C167 H16P 109.5 . . ?
C166 C167 H16Q 109.5 . . ?
H16O C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
P123 O168 K124 116.76(10) . . ?
P123 O168 K170 126.62(10) . . ?
K124 O168 K170 97.04(6) . . ?
P123 O168 K40 115.14(10) . . ?
K124 O168 K40 100.81(6) . . ?
K170 O168 K40 95.65(6) . . ?
P83 O169 K170 121.63(10) . . ?
P83 O169 K81 112.07(9) . . ?
K170 O169 K81 102.57(6) . . ?
P83 O169 K124 122.70(10) . . ?
K170 O169 K124 96.73(6) . . ?
K81 O169 K124 96.78(6) . . ?
O169 K170 O168 82.58(6) . . ?
O169 K170 O82 79.62(6) . . ?
O168 K170 O82 82.80(6) . . ?
O169 K170 O72 112.28(6) . . ?
O168 K170 O72 125.76(6) . . ?
O82 K170 O72 52.32(5) . . ?
O169 K170 C78 144.25(7) . . ?
O168 K170 C78 132.64(7) . . ?
O82 K170 C78 107.05(7) . . ?
O72 K170 C78 56.48(6) . . ?
O169 K170 P42 91.10(4) . . ?
O168 K170 P42 104.74(4) . . ?
O82 K170 P42 23.61(4) . . ?
O72 K170 P42 29.40(4) . . ?
C78 K170 P42 85.65(6) . . ?
O169 K170 P83 20.60(4) . . ?
O168 K170 P83 99.73(4) . . ?
O82 K170 P83 93.02(4) . . ?
O72 K170 P83 110.11(4) . . ?
C78 K170 P83 124.98(6) . . ?
P42 K170 P83 97.63(2) . . ?
O169 K170 P123 97.52(4) . . ?
O168 K170 P123 18.87(4) . . ?
O82 K170 P123 96.77(4) . . ?
O72 K170 P123 128.63(4) . . ?
C78 K170 P123 115.91(6) . . ?
P42 K170 P123 115.88(2) . . ?
P83 K170 P123 111.57(2) . . ?
O169 K170 K40 84.96(4) . . ?
O168 K170 K40 42.37(4) . . ?
O82 K170 K40 41.36(4) . . ?
O72 K170 K40 85.59(4) . . ?
C78 K170 K40 123.73(6) . . ?
P42 K170 K40 62.391(18) . . ?
P83 K170 K40 105.31(2) . . ?
P123 K170 K40 55.446(16) . . ?
O169 K170 K124 42.16(4) . . ?
O168 K170 K124 41.47(4) . . ?
O82 K170 K124 85.55(4) . . ?
O72 K170 K124 137.06(4) . . ?
C78 K170 K124 166.14(5) . . ?
P42 K170 K124 107.71(2) . . ?
P83 K170 K124 58.269(16) . . ?
P123 K170 K124 55.364(16) . . ?
K40 K170 K124 62.391(16) . . ?
O169 K170 K81 39.03(4) . . ?
O168 K170 K81 82.77(4) . . ?
O82 K170 K81 40.70(4) . . ?
O72 K170 K81 80.53(4) . . ?
C78 K170 K81 134.55(5) . . ?
P42 K170 K81 54.062(16) . . ?
P83 K170 K81 53.375(16) . . ?
P123 K170 K81 101.631(19) . . ?
K40 K170 K81 59.259(15) . . ?
K124 K170 K81 59.120(14) . . ?
160C C158 159C 113.6(8) . . ?
159A C158 161A 107.2(7) . . ?
160C C158 C150 106.8(5) . . ?
159C C158 C150 105.6(6) . . ?
160B C158 C150 114.7(5) . . ?
159A C158 C150 113.7(5) . . ?
161A C158 C150 111.9(5) . . ?
160B C158 161B 109.6(7) . . ?
C150 C158 161B 110.8(5) . . ?
160C C158 161C 109.8(8) . . ?
159C C158 161C 111.7(8) . . ?
C150 C158 161C 109.2(6) . . ?
160B C158 159B 109.9(7) . . ?
C150 C158 159B 105.2(4) . . ?
161B C158 159B 106.3(7) . . ?
159A C158 160A 104.1(6) . . ?
161A C158 160A 103.7(6) . . ?
C150 C158 160A 115.2(4) . . ?
C158 160A H16R 109.5 . . ?
C158 160A H16S 109.5 . . ?
H16R 160A H16S 109.5 . . ?
C158 160A H16T 109.5 . . ?
H16R 160A H16T 109.5 . . ?
H16S 160A H16T 109.5 . . ?
C158 159A H15M 109.5 . . ?
C158 159A H15N 109.5 . . ?
H15M 159A H15N 109.5 . . ?
C158 159A H15O 109.5 . . ?
H15M 159A H15O 109.5 . . ?
H15N 159A H15O 109.5 . . ?
C158 161A H16U 109.5 . . ?
C158 161A H16V 109.5 . . ?
H16U 161A H16V 109.5 . . ?
C158 161A H16W 109.5 . . ?
H16U 161A H16W 109.5 . . ?
H16V 161A H16W 109.5 . . ?
C158 160B H16X 109.5 . . ?
C158 160B H16Y 109.5 . . ?
H16X 160B H16Y 109.5 . . ?
C158 160B H16Z 109.5 . . ?
H16X 160B H16Z 109.5 . . ?
H16Y 160B H16Z 109.5 . . ?
C158 159B H15P 109.5 . . ?
C158 159B H15Q 109.5 . . ?
H15P 159B H15Q 109.5 . . ?
C158 159B H15R 109.5 . . ?
H15P 159B H15R 109.5 . . ?
H15Q 159B H15R 109.5 . . ?
C158 161B H111 109.5 . . ?
C158 161B H112 109.5 . . ?
H111 161B H112 109.5 . . ?
C158 161B H113 109.5 . . ?
H111 161B H113 109.5 . . ?
H112 161B H113 109.5 . . ?
C158 159C H15S 109.5 . . ?
C158 159C H15T 109.5 . . ?
H15S 159C H15T 109.5 . . ?
C158 159C H15U 109.5 . . ?
H15S 159C H15U 109.5 . . ?
H15T 159C H15U 109.5 . . ?
C158 161C H114 109.5 . . ?
C158 161C H115 109.5 . . ?
H114 161C H115 109.5 . . ?
C158 161C H116 109.5 . . ?
H114 161C H116 109.5 . . ?
H115 161C H116 109.5 . . ?
C158 160C H117 109.5 . . ?
C158 160C H118 109.5 . . ?
H117 160C H118 109.5 . . ?
C158 160C H119 109.5 . . ?
H117 160C H119 109.5 . . ?
H118 160C H119 109.5 . . ?
_refine_diff_density_max 0.699
_refine_diff_density_min -0.489
_refine_diff_density_rms 0.061
_shelx_res_file
;
TITL rom219_0m_a.res in P2(1)/n
rom219_sq.res
created by SHELXL-2018/1 at 14:45:41 on 24-Nov-2021
REM Old TITL rom219_0m in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.176, Rweak 0.011, Alpha 0.041, Orientation as input
REM Formula found by SHELXT: C303 K8 N16 O24 P8
CELL 0.71073 17.4664 33.4388 26.6896 90.000 97.222 90.000
ZERR 4.000 0.0008 0.0014 0.0012 0.000 0.001 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H K N O P
UNIT 568 760 16 32 48 16
LIST 4
TEMP -163.000
SIZE 0.136 0.149 0.496
ACTA
L.S. 10 0 110
OMIT -2 1 1
OMIT 0 1 1
OMIT -2 6 6
OMIT 3 3 2
OMIT 3 1 2
OMIT 1 3 2
OMIT -1 6 7
OMIT -1 12 3
OMIT 0 1 4
OMIT 14 30 3
OMIT -20 6 14
OMIT 3 9 0
OMIT -3 1 2
OMIT -1 5 4
OMIT -21 5 8
BOND $H
FMAP 2
PLAN 20
ABIN
WGHT 0.064700 12.648701
FVAR 0.19161
P1 6 0.611148 0.601699 0.802391 11.00000 0.02924 0.02497 =
0.02740 -0.00244 0.00736 -0.00137
O2 5 0.589508 0.555619 0.782900 11.00000 0.02894 0.02556 =
0.03114 -0.00328 0.00620 -0.00093
C3 1 0.511613 0.546581 0.775527 11.00000 0.02836 0.02732 =
0.02674 0.00235 0.00421 -0.00049
C4 1 0.482104 0.511224 0.753843 11.00000 0.03690 0.02230 =
0.02527 0.00215 0.00336 -0.00106
C5 1 0.401707 0.506787 0.751755 11.00000 0.03808 0.02840 =
0.03003 -0.00201 0.00152 -0.00596
AFIX 43
H5 2 0.378804 0.483036 0.737207 11.00000 -1.20000
AFIX 0
C7 1 0.386917 0.570134 0.791421 11.00000 0.03035 0.03154 =
0.04641 -0.00304 0.00890 -0.00123
AFIX 43
H7 2 0.355481 0.589977 0.804079 11.00000 -1.20000
AFIX 0
C6 1 0.353886 0.535144 0.769747 11.00000 0.03304 0.03455 =
0.04136 -0.00049 0.00770 -0.00477
C8 1 0.465964 0.575597 0.794267 11.00000 0.03217 0.02543 =
0.03163 0.00014 0.00841 -0.00283
C9 1 0.534120 0.479056 0.735307 11.00000 0.03940 0.02630 =
0.03243 -0.00370 0.00294 0.00217
C10 1 0.582995 0.496711 0.697032 11.00000 0.04982 0.03761 =
0.03671 -0.00406 0.01064 0.00709
AFIX 137
H10A 2 0.614662 0.475587 0.684634 11.00000 -1.50000
H10B 2 0.616593 0.517674 0.713310 11.00000 -1.50000
H10C 2 0.549041 0.508183 0.668632 11.00000 -1.50000
AFIX 0
C11 1 0.487447 0.444337 0.709851 11.00000 0.05289 0.03305 =
0.05037 -0.01326 0.00485 -0.00094
AFIX 137
H11A 2 0.452688 0.454377 0.680900 11.00000 -1.50000
H11B 2 0.457081 0.431840 0.734081 11.00000 -1.50000
H11C 2 0.522638 0.424528 0.698245 11.00000 -1.50000
AFIX 0
C12 1 0.587401 0.462216 0.780865 11.00000 0.05223 0.03368 =
0.04511 0.00000 0.00125 0.00815
AFIX 137
H12A 2 0.619634 0.440918 0.769435 11.00000 -1.50000
H12B 2 0.555988 0.451374 0.805626 11.00000 -1.50000
H12C 2 0.620449 0.483652 0.796492 11.00000 -1.50000
AFIX 0
C13 1 0.266950 0.527101 0.768623 11.00000 0.03397 0.04076 =
0.06665 -0.00719 0.01160 -0.00834
C14 1 0.236808 0.499486 0.725098 11.00000 0.04020 0.09754 =
0.14521 -0.06275 0.01525 -0.02671
AFIX 137
H14A 2 0.180273 0.499085 0.721332 11.00000 -1.50000
H14B 2 0.256587 0.472378 0.732193 11.00000 -1.50000
H14C 2 0.254194 0.509248 0.693799 11.00000 -1.50000
AFIX 0
C15 1 0.253547 0.508630 0.818585 11.00000 0.05170 0.10892 =
0.12599 0.04379 0.03277 -0.01099
AFIX 137
H15A 2 0.198183 0.504099 0.818931 11.00000 -1.50000
H15B 2 0.272743 0.526762 0.846181 11.00000 -1.50000
H15C 2 0.281041 0.483075 0.822978 11.00000 -1.50000
AFIX 0
C16 1 0.221173 0.565777 0.761402 11.00000 0.03073 0.06174 =
0.10175 -0.00853 -0.00011 -0.00466
AFIX 137
H16A 2 0.233862 0.579505 0.731068 11.00000 -1.50000
H16B 2 0.234293 0.583046 0.790899 11.00000 -1.50000
H16C 2 0.165851 0.559717 0.757582 11.00000 -1.50000
AFIX 0
N17 4 0.512804 0.606472 0.814805 11.00000 0.02934 0.02595 =
0.03765 -0.00698 0.01276 -0.00268
C18 1 0.502903 0.631924 0.854800 11.00000 0.04005 0.02348 =
0.03737 -0.00316 0.01667 -0.00320
C19 1 0.435976 0.647779 0.869445 11.00000 0.03653 0.03131 =
0.05000 -0.00211 0.01494 0.00113
AFIX 43
H19 2 0.386958 0.640731 0.852138 11.00000 -1.20000
AFIX 0
C20 1 0.441814 0.674269 0.910040 11.00000 0.04871 0.03540 =
0.05880 -0.00926 0.02682 0.00513
AFIX 43
H20 2 0.396086 0.684693 0.920942 11.00000 -1.20000
AFIX 0
C21 1 0.512319 0.685643 0.934654 11.00000 0.05810 0.03616 =
0.05009 -0.01194 0.02356 -0.00022
AFIX 43
H21 2 0.514880 0.704498 0.961438 11.00000 -1.20000
AFIX 0
C23 1 0.574862 0.642237 0.881606 11.00000 0.03891 0.02610 =
0.03223 -0.00189 0.01523 -0.00355
C22 1 0.579604 0.669740 0.920579 11.00000 0.04455 0.02858 =
0.03888 -0.00819 0.01456 -0.00605
AFIX 43
H22 2 0.628406 0.677614 0.937469 11.00000 -1.20000
AFIX 0
N24 4 0.635209 0.622954 0.861596 11.00000 0.03153 0.02899 =
0.02887 -0.00595 0.00890 -0.00203
C25 1 0.705580 0.610246 0.887233 11.00000 0.03623 0.02302 =
0.02874 -0.00087 0.00780 -0.00454
C26 1 0.733146 0.613017 0.938164 11.00000 0.05158 0.02760 =
0.02765 -0.00199 0.00941 -0.00384
AFIX 43
H26 2 0.704325 0.626577 0.960857 11.00000 -1.20000
AFIX 0
C27 1 0.804382 0.595403 0.955464 11.00000 0.05973 0.02876 =
0.02722 0.00020 -0.00034 -0.00147
C29 1 0.817631 0.571653 0.869474 11.00000 0.03988 0.02591 =
0.03255 -0.00226 0.00173 -0.00084
C28 1 0.845127 0.576002 0.921184 11.00000 0.04713 0.03117 =
0.03682 0.00151 -0.00509 0.00345
AFIX 43
H28 2 0.894202 0.565060 0.933214 11.00000 -1.20000
AFIX 0
C30 1 0.745912 0.588941 0.854368 11.00000 0.03621 0.02707 =
0.02304 -0.00061 0.00226 -0.00373
O31 5 0.706105 0.586345 0.806958 11.00000 0.02987 0.03230 =
0.02496 -0.00335 0.00254 0.00186
C32 1 0.832820 0.596373 1.012616 11.00000 0.08033 0.04139 =
0.02734 -0.00120 -0.00734 0.00554
C33 1 0.828698 0.638973 1.032142 11.00000 0.08027 0.04647 =
0.03361 -0.00636 -0.01141 0.00182
AFIX 137
H33A 2 0.860340 0.656493 1.013664 11.00000 -1.50000
H33B 2 0.848077 0.639667 1.068221 11.00000 -1.50000
H33C 2 0.775023 0.648195 1.027117 11.00000 -1.50000
AFIX 0
C34 1 0.779464 0.569094 1.039638 11.00000 0.13204 0.05590 =
0.02943 0.00848 0.00413 -0.01356
AFIX 137
H34A 2 0.726237 0.578835 1.032997 11.00000 -1.50000
H34B 2 0.796213 0.569467 1.076084 11.00000 -1.50000
H34C 2 0.782117 0.541687 1.026964 11.00000 -1.50000
AFIX 0
C35 1 0.915512 0.581930 1.024390 11.00000 0.09891 0.06768 =
0.04270 -0.00894 -0.02478 0.02411
AFIX 137
H35A 2 0.918692 0.553853 1.014328 11.00000 -1.50000
H35B 2 0.932133 0.584445 1.060712 11.00000 -1.50000
H35C 2 0.949099 0.598167 1.005731 11.00000 -1.50000
AFIX 0
C36 1 0.860646 0.548337 0.832450 11.00000 0.03610 0.03547 =
0.03870 -0.00523 -0.00066 0.00821
C37 1 0.813575 0.510741 0.815226 11.00000 0.05335 0.03442 =
0.05049 -0.00663 0.00876 0.00645
AFIX 137
H37A 2 0.762535 0.518707 0.798756 11.00000 -1.50000
H37B 2 0.807682 0.493992 0.844628 11.00000 -1.50000
H37C 2 0.840561 0.495606 0.791337 11.00000 -1.50000
AFIX 0
C38 1 0.941356 0.535424 0.857355 11.00000 0.04903 0.06376 =
0.05141 -0.00858 -0.00219 0.01875
AFIX 137
H38A 2 0.967748 0.520719 0.832782 11.00000 -1.50000
H38B 2 0.936045 0.518174 0.886401 11.00000 -1.50000
H38C 2 0.971546 0.559176 0.868701 11.00000 -1.50000
AFIX 0
C39 1 0.871508 0.573777 0.786166 11.00000 0.04158 0.03712 =
0.04189 -0.00250 0.01127 0.00320
AFIX 1
H39C 2 0.914700 0.560100 0.763600 11.00000 -1.50000
H39B 2 0.818100 0.575800 0.761900 11.00000 -1.50000
H39A 2 0.891700 0.601900 0.795700 11.00000 -1.50000
AFIX 0
K40 3 0.758648 0.653318 0.754393 11.00000 0.02881 0.02812 =
0.03283 -0.00093 -0.00008 -0.00100
O41 5 0.611621 0.629869 0.758793 11.00000 0.03162 0.02556 =
0.02993 0.00143 0.00656 -0.00171
P42 6 0.743282 0.640293 0.609571 11.00000 0.02117 0.02836 =
0.03020 -0.00561 0.00692 -0.00158
C45 1 0.950613 0.597381 0.643715 11.00000 0.02279 0.04343 =
0.05248 -0.01352 0.00783 0.00167
C44 1 0.871926 0.602955 0.632229 11.00000 0.02380 0.03258 =
0.03869 -0.00999 0.00778 0.00344
O43 5 0.838625 0.639156 0.616233 11.00000 0.02139 0.02959 =
0.04770 -0.00717 0.00723 -0.00181
C46 1 0.973343 0.558276 0.656498 11.00000 0.01966 0.04938 =
0.05016 -0.01184 0.00282 0.00332
AFIX 43
H46 2 1.026847 0.553212 0.665379 11.00000 -1.20000
AFIX 0
C47 1 0.922736 0.526360 0.657047 11.00000 0.02627 0.03970 =
0.03574 -0.00798 0.00553 0.00594
C49 1 0.819283 0.571994 0.631762 11.00000 0.02191 0.03474 =
0.02852 -0.00597 0.00479 0.00199
C48 1 0.844015 0.533473 0.644566 11.00000 0.02660 0.03257 =
0.03490 -0.00206 0.00455 0.00063
AFIX 43
H48 2 0.807854 0.512275 0.644822 11.00000 -1.20000
AFIX 0
C50 1 1.008058 0.631890 0.640328 11.00000 0.02265 0.04706 =
0.10615 -0.01658 0.00893 -0.00226
C51 1 0.994167 0.662857 0.680941 11.00000 0.03667 0.05637 =
0.15166 -0.03914 -0.00235 -0.00908
AFIX 137
H51A 2 1.028868 0.685682 0.679007 11.00000 -1.50000
H51B 2 1.004293 0.650546 0.714441 11.00000 -1.50000
H51C 2 0.940501 0.672048 0.675217 11.00000 -1.50000
AFIX 0
C52 1 0.996657 0.650440 0.587552 11.00000 0.04695 0.08184 =
0.13557 0.03392 0.03586 -0.00428
AFIX 137
H52A 2 1.005852 0.630129 0.562520 11.00000 -1.50000
H52B 2 1.033077 0.672577 0.586081 11.00000 -1.50000
H52C 2 0.943737 0.660504 0.580231 11.00000 -1.50000
AFIX 0
C53 1 1.091488 0.617154 0.649928 11.00000 0.02882 0.05705 =
0.14757 -0.01604 0.00616 -0.00642
AFIX 137
H53A 2 1.099174 0.595635 0.626137 11.00000 -1.50000
H53B 2 1.102164 0.607065 0.684576 11.00000 -1.50000
H53C 2 1.126596 0.639317 0.645223 11.00000 -1.50000
AFIX 0
C54 1 0.954314 0.484347 0.671088 11.00000 0.03513 0.04115 =
0.04934 -0.00315 0.00434 0.00963
C55 1 0.993399 0.484357 0.726244 11.00000 0.05562 0.07115 =
0.04832 0.00140 -0.00118 0.02365
AFIX 137
H55A 2 1.016167 0.458021 0.734525 11.00000 -1.50000
H55B 2 0.954881 0.490291 0.748912 11.00000 -1.50000
H55C 2 1.033976 0.504763 0.730328 11.00000 -1.50000
AFIX 0
C56 1 1.015472 0.472888 0.637779 11.00000 0.05160 0.04972 =
0.06405 -0.00940 0.01496 0.01620
AFIX 137
H56A 2 0.992691 0.473066 0.602297 11.00000 -1.50000
H56B 2 1.035066 0.446065 0.646942 11.00000 -1.50000
H56C 2 1.058035 0.492157 0.642652 11.00000 -1.50000
AFIX 0
C57 1 0.891225 0.452966 0.666618 11.00000 0.04793 0.03964 =
0.08630 0.00614 0.00313 0.01199
AFIX 137
H57A 2 0.867876 0.450975 0.631347 11.00000 -1.50000
H57B 2 0.851655 0.460577 0.687802 11.00000 -1.50000
H57C 2 0.913347 0.427053 0.677813 11.00000 -1.50000
AFIX 0
N58 4 0.745771 0.586654 0.615478 11.00000 0.02071 0.02808 =
0.03204 -0.00296 0.00286 -0.00068
C59 1 0.683492 0.566897 0.588796 11.00000 0.02079 0.02759 =
0.02588 -0.00404 0.00499 0.00004
C60 1 0.660038 0.527517 0.591117 11.00000 0.02828 0.02683 =
0.03081 0.00070 0.00023 0.00155
AFIX 43
H60 2 0.689712 0.508916 0.612338 11.00000 -1.20000
AFIX 0
C61 1 0.592167 0.515532 0.561831 11.00000 0.03323 0.02263 =
0.03542 -0.00036 0.00205 -0.00222
AFIX 43
H61 2 0.576400 0.488369 0.562534 11.00000 -1.20000
AFIX 0
C62 1 0.547369 0.542584 0.531737 11.00000 0.02560 0.03095 =
0.03019 -0.00414 -0.00087 -0.00179
AFIX 43
H62 2 0.500581 0.533942 0.512821 11.00000 -1.20000
AFIX 0
C63 1 0.570178 0.582231 0.528940 11.00000 0.02705 0.02866 =
0.02411 -0.00055 0.00362 0.00058
AFIX 43
H63 2 0.539242 0.600935 0.508663 11.00000 -1.20000
AFIX 0
C64 1 0.639185 0.593815 0.556467 11.00000 0.02474 0.02414 =
0.02542 -0.00364 0.01061 -0.00059
N65 4 0.671592 0.632216 0.559347 11.00000 0.02594 0.02473 =
0.02718 -0.00098 0.00558 -0.00159
C66 1 0.671805 0.659166 0.519068 11.00000 0.02830 0.02652 =
0.02902 0.00119 0.01347 -0.00069
C67 1 0.639702 0.654906 0.469519 11.00000 0.03529 0.02852 =
0.02852 -0.00192 0.01173 -0.00132
AFIX 43
H67 2 0.608133 0.632504 0.459232 11.00000 -1.20000
AFIX 0
C68 1 0.654540 0.684222 0.434702 11.00000 0.04494 0.03338 =
0.03165 -0.00147 0.01782 0.00083
C69 1 0.699035 0.717160 0.451969 11.00000 0.05825 0.03353 =
0.03756 0.00308 0.02817 -0.00490
AFIX 43
H69 2 0.706744 0.737615 0.428415 11.00000 -1.20000
AFIX 0
C70 1 0.733100 0.721932 0.501986 11.00000 0.04215 0.03173 =
0.04109 -0.00287 0.02255 -0.00681
C71 1 0.719196 0.691217 0.534731 11.00000 0.03187 0.03005 =
0.03027 -0.00252 0.01364 -0.00040
O72 5 0.752303 0.687360 0.583914 11.00000 0.03187 0.02905 =
0.03366 -0.00488 0.00706 -0.00621
C73 1 0.625703 0.680152 0.378179 11.00000 0.06876 0.04165 =
0.02670 0.00349 0.01797 -0.00045
C74 1 0.574929 0.643165 0.367059 11.00000 0.08461 0.05328 =
0.02472 -0.00081 0.00285 -0.00663
AFIX 137
H74A 2 0.554409 0.642742 0.331159 11.00000 -1.50000
H74B 2 0.532090 0.644015 0.387484 11.00000 -1.50000
H74C 2 0.605745 0.619032 0.375407 11.00000 -1.50000
AFIX 0
C75 1 0.696654 0.675638 0.349649 11.00000 0.08959 0.06738 =
0.03412 0.00423 0.03397 0.00289
AFIX 137
H75A 2 0.679633 0.673260 0.313360 11.00000 -1.50000
H75B 2 0.725528 0.651609 0.361539 11.00000 -1.50000
H75C 2 0.729915 0.699174 0.355910 11.00000 -1.50000
AFIX 0
C76 1 0.578865 0.717030 0.359107 11.00000 0.08889 0.04808 =
0.03602 0.00671 0.01085 0.00510
AFIX 137
H76A 2 0.560761 0.713898 0.323053 11.00000 -1.50000
H76B 2 0.611449 0.740906 0.364201 11.00000 -1.50000
H76C 2 0.534405 0.719888 0.377860 11.00000 -1.50000
AFIX 0
C77 1 0.786028 0.757313 0.518817 11.00000 0.05814 0.04167 =
0.05545 -0.00936 0.03243 -0.02369
C78 1 0.765668 0.775709 0.567774 11.00000 0.05553 0.03177 =
0.05322 -0.00827 0.02327 -0.01540
AFIX 137
H78A 2 0.794590 0.800636 0.574661 11.00000 -1.50000
H78B 2 0.779133 0.756938 0.595691 11.00000 -1.50000
H78C 2 0.710205 0.781366 0.564406 11.00000 -1.50000
AFIX 0
C79 1 0.778030 0.790694 0.478615 11.00000 0.13327 0.05661 =
0.06913 -0.00259 0.04534 -0.05184
AFIX 137
H79A 2 0.790448 0.779942 0.446444 11.00000 -1.50000
H79B 2 0.813618 0.812549 0.489582 11.00000 -1.50000
H79C 2 0.724942 0.800799 0.474277 11.00000 -1.50000
AFIX 0
C80 1 0.868785 0.741979 0.527141 11.00000 0.05766 0.08253 =
0.11479 -0.04915 0.04535 -0.03358
AFIX 137
H80A 2 0.881770 0.729741 0.495928 11.00000 -1.50000
H80B 2 0.873873 0.722007 0.554228 11.00000 -1.50000
H80C 2 0.903945 0.764324 0.536620 11.00000 -1.50000
AFIX 0
K81 3 0.575572 0.616103 0.662550 11.00000 0.02412 0.03368 =
0.03313 -0.00936 0.00531 -0.00113
O82 5 0.713539 0.652247 0.657566 11.00000 0.02451 0.03266 =
0.03081 -0.00573 0.00734 0.00058
P83 6 0.463088 0.700893 0.628063 11.00000 0.02309 0.02950 =
0.02204 -0.00357 0.00248 -0.00077
O84 5 0.431785 0.652241 0.618261 11.00000 0.02916 0.02802 =
0.02074 -0.00051 0.00203 -0.00011
C85 1 0.412285 0.641964 0.568482 11.00000 0.02386 0.02789 =
0.02042 -0.00113 0.00053 0.00364
C86 1 0.371894 0.607847 0.551488 11.00000 0.02663 0.02438 =
0.02804 0.00173 0.00155 0.00448
C87 1 0.352449 0.605622 0.498821 11.00000 0.03094 0.02456 =
0.02909 -0.00207 -0.00243 0.00169
AFIX 43
H87 2 0.326417 0.582333 0.485282 11.00000 -1.20000
AFIX 0
C88 1 0.368905 0.635399 0.465156 11.00000 0.03246 0.02590 =
0.02384 -0.00142 0.00080 0.00558
C89 1 0.411956 0.668273 0.484124 11.00000 0.03429 0.02486 =
0.02501 0.00112 0.00536 0.00532
AFIX 43
H89 2 0.425647 0.688696 0.462159 11.00000 -1.20000
AFIX 0
C90 1 0.434535 0.670642 0.535842 11.00000 0.02327 0.02510 =
0.02778 -0.00187 0.00418 0.00191
C91 1 0.345267 0.576605 0.587590 11.00000 0.03337 0.03051 =
0.03028 0.00300 0.00081 -0.00206
C92 1 0.279249 0.595021 0.613031 11.00000 0.03309 0.04560 =
0.04828 0.01115 0.00789 -0.00033
AFIX 137
H92A 2 0.236344 0.601940 0.587203 11.00000 -1.50000
H92B 2 0.297773 0.619201 0.631463 11.00000 -1.50000
H92C 2 0.261575 0.575654 0.636633 11.00000 -1.50000
AFIX 0
C93 1 0.410726 0.564517 0.628818 11.00000 0.03623 0.03328 =
0.03216 0.00816 0.00264 0.00101
AFIX 137
H93A 2 0.455958 0.556303 0.613047 11.00000 -1.50000
H93B 2 0.393593 0.542209 0.648464 11.00000 -1.50000
H93C 2 0.424340 0.587337 0.651214 11.00000 -1.50000
AFIX 0
C94 1 0.316707 0.538219 0.559808 11.00000 0.05690 0.03471 =
0.04384 0.00699 -0.00169 -0.01186
AFIX 137
H94A 2 0.271834 0.544365 0.535135 11.00000 -1.50000
H94B 2 0.302060 0.518653 0.584232 11.00000 -1.50000
H94C 2 0.357984 0.527117 0.542308 11.00000 -1.50000
AFIX 0
C95 1 0.334745 0.632454 0.408998 11.00000 0.04096 0.02911 =
0.02540 -0.00411 -0.00316 0.00670
C96 1 0.356881 0.668022 0.377764 11.00000 0.06326 0.03683 =
0.02440 -0.00062 -0.00170 0.01013
AFIX 137
H96A 2 0.335973 0.664093 0.342284 11.00000 -1.50000
H96B 2 0.413226 0.670117 0.380621 11.00000 -1.50000
H96C 2 0.335624 0.692642 0.390378 11.00000 -1.50000
AFIX 0
C97 1 0.246851 0.631511 0.405181 11.00000 0.04689 0.05296 =
0.03163 -0.00465 -0.00822 0.00904
AFIX 137
H97A 2 0.224957 0.628978 0.369673 11.00000 -1.50000
H97B 2 0.228396 0.656313 0.419124 11.00000 -1.50000
H97C 2 0.230759 0.608635 0.424294 11.00000 -1.50000
AFIX 0
C98 1 0.363142 0.594017 0.385861 11.00000 0.06042 0.03674 =
0.02860 -0.00826 -0.00326 0.01059
AFIX 137
H98A 2 0.342422 0.592646 0.350034 11.00000 -1.50000
H98B 2 0.345471 0.570754 0.403569 11.00000 -1.50000
H98C 2 0.419662 0.594113 0.389209 11.00000 -1.50000
AFIX 0
N99 4 0.472022 0.701837 0.564276 11.00000 0.02962 0.02592 =
0.02330 -0.00307 0.00436 -0.00337
C100 1 0.496292 0.738262 0.545741 11.00000 0.02478 0.02845 =
0.02858 -0.00176 0.00429 -0.00400
C101 1 0.525263 0.745370 0.500590 11.00000 0.03622 0.03641 =
0.03558 -0.00468 0.01204 -0.00392
AFIX 43
H101 2 0.530567 0.724086 0.477702 11.00000 -1.20000
AFIX 0
C102 1 0.546402 0.783935 0.489253 11.00000 0.04514 0.03994 =
0.04032 0.00093 0.01719 -0.00803
AFIX 43
H102 2 0.565664 0.789189 0.458169 11.00000 -1.20000
AFIX 0
C103 1 0.539674 0.814841 0.522842 11.00000 0.04216 0.03172 =
0.04868 -0.00071 0.01611 -0.00766
AFIX 43
H103 2 0.553081 0.841259 0.514164 11.00000 -1.20000
AFIX 0
C104 1 0.513552 0.807773 0.569146 11.00000 0.03263 0.03219 =
0.03786 -0.00756 0.00625 -0.01002
AFIX 43
H104 2 0.510823 0.828994 0.592521 11.00000 -1.20000
AFIX 0
C105 1 0.491560 0.769437 0.580789 11.00000 0.02005 0.03153 =
0.03139 -0.00391 0.00352 -0.00191
N106 4 0.466255 0.754432 0.624463 11.00000 0.02485 0.02905 =
0.02457 -0.00454 0.00492 -0.00240
C107 1 0.420742 0.773162 0.656868 11.00000 0.02136 0.03291 =
0.02282 -0.00500 -0.00183 0.00011
C108 1 0.411010 0.813199 0.667742 11.00000 0.02780 0.03220 =
0.02641 -0.00476 -0.00098 -0.00362
AFIX 43
H108 2 0.440713 0.833013 0.653486 11.00000 -1.20000
AFIX 0
C109 1 0.357431 0.824263 0.699696 11.00000 0.02987 0.03125 =
0.02639 -0.00467 -0.00411 0.00238
C110 1 0.316912 0.794273 0.721289 11.00000 0.02617 0.03797 =
0.02942 -0.00712 0.00233 0.00558
AFIX 43
H110 2 0.281601 0.801983 0.743841 11.00000 -1.20000
AFIX 0
C111 1 0.325181 0.753486 0.711704 11.00000 0.02545 0.03477 =
0.02691 -0.00216 0.00150 0.00241
C112 1 0.377713 0.744313 0.678540 11.00000 0.02449 0.02895 =
0.02528 -0.00668 0.00066 0.00249
O113 5 0.389436 0.706018 0.661282 11.00000 0.02651 0.02832 =
0.02694 -0.00358 0.00573 -0.00127
C114 1 0.339580 0.868362 0.709260 11.00000 0.03254 0.03282 =
0.03858 -0.00645 -0.00088 0.00614
C115 1 0.340763 0.876726 0.765789 11.00000 0.09036 0.04029 =
0.04629 -0.01206 0.01732 0.01819
AFIX 137
H11D 2 0.328632 0.904949 0.770782 11.00000 -1.50000
H11E 2 0.392118 0.870698 0.783413 11.00000 -1.50000
H11F 2 0.302295 0.859883 0.779333 11.00000 -1.50000
AFIX 0
C116 1 0.396261 0.896722 0.689081 11.00000 0.06224 0.03151 =
0.05534 -0.01516 0.00967 -0.00321
AFIX 137
H11G 2 0.394092 0.893195 0.652478 11.00000 -1.50000
H11H 2 0.448578 0.890924 0.705291 11.00000 -1.50000
H11I 2 0.382711 0.924360 0.696443 11.00000 -1.50000
AFIX 0
C117 1 0.258245 0.877309 0.682255 11.00000 0.05049 0.03952 =
0.10677 -0.00134 -0.02329 0.01242
AFIX 137
H11J 2 0.257185 0.872584 0.645936 11.00000 -1.50000
H11K 2 0.245059 0.905281 0.688010 11.00000 -1.50000
H11L 2 0.220711 0.859759 0.695627 11.00000 -1.50000
AFIX 0
C118 1 0.279373 0.721030 0.735461 11.00000 0.03020 0.04045 =
0.03404 -0.00515 0.00799 -0.00166
C119 1 0.333868 0.689798 0.762101 11.00000 0.04936 0.04748 =
0.04762 0.00328 0.01263 -0.00593
AFIX 137
H11M 2 0.363657 0.677276 0.737569 11.00000 -1.50000
H11N 2 0.303741 0.669328 0.777170 11.00000 -1.50000
H11O 2 0.369178 0.702747 0.788660 11.00000 -1.50000
AFIX 0
C120 1 0.225370 0.699996 0.693786 11.00000 0.03773 0.06237 =
0.05068 -0.00581 0.00902 -0.01145
AFIX 137
H12D 2 0.190336 0.719671 0.675962 11.00000 -1.50000
H12E 2 0.195245 0.679566 0.708929 11.00000 -1.50000
H12F 2 0.256063 0.687327 0.669868 11.00000 -1.50000
AFIX 0
C121 1 0.231386 0.737841 0.774026 11.00000 0.06447 0.05738 =
0.05662 -0.00656 0.03222 -0.00820
AFIX 137
H12G 2 0.196076 0.758208 0.758020 11.00000 -1.50000
H12H 2 0.265497 0.749935 0.801896 11.00000 -1.50000
H12I 2 0.201541 0.716257 0.787110 11.00000 -1.50000
AFIX 0
O122 5 0.721605 0.798890 0.759773 11.00000 0.02937 0.02606 =
0.03357 0.00266 0.00438 -0.00341
P123 6 0.723645 0.754433 0.787708 11.00000 0.02728 0.02444 =
0.02526 -0.00036 0.00187 -0.00188
K124 3 0.545579 0.700896 0.762933 11.00000 0.03174 0.02841 =
0.02902 -0.00406 0.00874 -0.00087
O125 5 0.643611 0.770150 0.813083 11.00000 0.02808 0.03313 =
0.02499 -0.00003 0.00296 0.00235
C126 1 0.648310 0.767281 0.864797 11.00000 0.03111 0.02467 =
0.02445 -0.00312 0.00404 -0.00571
C127 1 0.595466 0.783295 0.893809 11.00000 0.02974 0.02390 =
0.03349 -0.00441 0.00376 -0.00157
C128 1 0.615766 0.780110 0.946127 11.00000 0.03310 0.03000 =
0.03251 -0.00857 0.00966 -0.00309
AFIX 43
H128 2 0.580378 0.789890 0.967484 11.00000 -1.20000
AFIX 0
C129 1 0.684733 0.763462 0.968751 11.00000 0.03513 0.02183 =
0.03102 -0.00317 0.00539 -0.00519
C130 1 0.734818 0.746368 0.938028 11.00000 0.03032 0.02519 =
0.02775 0.00045 0.00204 -0.00218
AFIX 43
H130 2 0.781512 0.734051 0.952348 11.00000 -1.20000
AFIX 0
C131 1 0.714879 0.747763 0.886038 11.00000 0.02878 0.01959 =
0.02964 -0.00156 0.00523 -0.00341
C132 1 0.521925 0.804886 0.870187 11.00000 0.03083 0.03672 =
0.03976 -0.01018 0.00096 0.00364
C133 1 0.467620 0.813817 0.909309 11.00000 0.04643 0.09042 =
0.05101 -0.01807 0.00430 0.02620
AFIX 137
H13A 2 0.420426 0.826350 0.892665 11.00000 -1.50000
H13B 2 0.493080 0.832007 0.934976 11.00000 -1.50000
H13C 2 0.454476 0.788830 0.925414 11.00000 -1.50000
AFIX 0
C134 1 0.546241 0.844192 0.847109 11.00000 0.04378 0.03093 =
0.08316 0.00344 -0.01468 0.00563
AFIX 137
H13D 2 0.579847 0.838378 0.821253 11.00000 -1.50000
H13E 2 0.574157 0.860802 0.873627 11.00000 -1.50000
H13F 2 0.500254 0.858508 0.831702 11.00000 -1.50000
AFIX 0
C135 1 0.477289 0.779157 0.829084 11.00000 0.02886 0.03806 =
0.04315 -0.00369 -0.00386 -0.00082
AFIX 137
H13G 2 0.426700 0.791244 0.818582 11.00000 -1.50000
H13H 2 0.470314 0.752246 0.842326 11.00000 -1.50000
H13I 2 0.506237 0.777487 0.799991 11.00000 -1.50000
AFIX 0
C136 1 0.704449 0.765746 1.026553 11.00000 0.04138 0.03444 =
0.02574 -0.00256 0.00589 -0.00485
C137 1 0.642931 0.743147 1.051928 11.00000 0.05378 0.06650 =
0.03291 0.00029 0.00784 -0.01528
AFIX 137
H13J 2 0.592121 0.754998 1.041455 11.00000 -1.50000
H13K 2 0.655078 0.745076 1.088707 11.00000 -1.50000
H13L 2 0.642409 0.714972 1.041783 11.00000 -1.50000
AFIX 0
C138 1 0.782580 0.747928 1.044835 11.00000 0.05163 0.04253 =
0.02738 -0.00038 0.00186 -0.00300
AFIX 137
H13M 2 0.782966 0.719598 1.035466 11.00000 -1.50000
H13N 2 0.792855 0.750468 1.081647 11.00000 -1.50000
H13O 2 0.822540 0.762172 1.029236 11.00000 -1.50000
AFIX 0
C139 1 0.706443 0.809967 1.042301 11.00000 0.05755 0.03960 =
0.02971 -0.00958 0.00275 -0.00169
AFIX 137
H13P 2 0.745200 0.824138 1.025493 11.00000 -1.50000
H13Q 2 0.719783 0.811965 1.078993 11.00000 -1.50000
H13R 2 0.655618 0.822003 1.032462 11.00000 -1.50000
AFIX 0
N140 4 0.756809 0.736000 0.847182 11.00000 0.02830 0.02821 =
0.02320 -0.00010 0.00218 0.00158
C141 1 0.828453 0.716602 0.851187 11.00000 0.02660 0.02259 =
0.03022 -0.00288 0.00108 -0.00166
C142 1 0.859097 0.689108 0.887134 11.00000 0.03616 0.02819 =
0.03233 0.00157 0.00242 0.00028
AFIX 43
H142 2 0.832177 0.682365 0.914755 11.00000 -1.20000
AFIX 0
C143 1 0.929863 0.671587 0.882062 11.00000 0.03744 0.03124 =
0.04134 0.00429 -0.00122 0.00493
AFIX 43
H143 2 0.951825 0.653026 0.906735 11.00000 -1.20000
AFIX 0
C144 1 0.968399 0.680808 0.841772 11.00000 0.03413 0.03652 =
0.04758 0.00056 0.00735 0.00750
AFIX 43
H144 2 1.017028 0.668781 0.839203 11.00000 -1.20000
AFIX 0
C145 1 0.937219 0.707591 0.804511 11.00000 0.03228 0.03350 =
0.03774 0.00174 0.00722 0.00213
AFIX 43
H145 2 0.963717 0.713418 0.776397 11.00000 -1.20000
AFIX 0
C146 1 0.867217 0.725446 0.809257 11.00000 0.02736 0.02285 =
0.03170 -0.00157 -0.00074 -0.00329
N147 4 0.822452 0.750982 0.776514 11.00000 0.02685 0.02820 =
0.03118 0.00359 0.00341 -0.00007
C148 1 0.843404 0.779429 0.742974 11.00000 0.03309 0.02790 =
0.02579 0.00026 0.00227 -0.00577
C149 1 0.910698 0.784365 0.721608 11.00000 0.03514 0.03176 =
0.03313 -0.00362 0.00714 -0.00403
AFIX 43
H149 2 0.951840 0.765794 0.728483 11.00000 -1.20000
AFIX 0
C150 1 0.917721 0.816909 0.689799 11.00000 0.04463 0.03186 =
0.02809 -0.00369 0.00631 -0.00722
C151 1 0.855291 0.842750 0.679528 11.00000 0.04661 0.03035 =
0.02790 0.00097 0.00531 -0.01167
AFIX 43
H151 2 0.859904 0.864304 0.656912 11.00000 -1.20000
AFIX 0
C152 1 0.785763 0.838916 0.700580 11.00000 0.04203 0.02441 =
0.02488 -0.00411 -0.00035 -0.00661
C153 1 0.782750 0.806465 0.732862 11.00000 0.03338 0.02652 =
0.02755 -0.00396 0.00333 -0.00852
C154 1 0.718481 0.867902 0.689577 11.00000 0.04343 0.03026 =
0.03188 0.00184 0.00025 -0.00403
C155 1 0.644702 0.844938 0.669378 11.00000 0.03993 0.04109 =
0.04761 0.00035 -0.01014 -0.00125
AFIX 137
H15D 2 0.601897 0.863835 0.661933 11.00000 -1.50000
H15E 2 0.632247 0.825719 0.694869 11.00000 -1.50000
H15F 2 0.652957 0.830630 0.638464 11.00000 -1.50000
AFIX 0
C156 1 0.733170 0.898993 0.649921 11.00000 0.05939 0.03757 =
0.04228 0.00929 0.00128 0.00043
AFIX 137
H15G 2 0.744040 0.885389 0.619067 11.00000 -1.50000
H15H 2 0.777483 0.915590 0.662953 11.00000 -1.50000
H15I 2 0.687406 0.915937 0.642310 11.00000 -1.50000
AFIX 0
C157 1 0.704981 0.890103 0.738165 11.00000 0.05254 0.03183 =
0.04080 -0.00286 0.00134 -0.00046
AFIX 137
H15J 2 0.661252 0.908454 0.730883 11.00000 -1.50000
H15K 2 0.751368 0.905313 0.750818 11.00000 -1.50000
H15L 2 0.693721 0.870687 0.763754 11.00000 -1.50000
AFIX 0
C162 1 0.896101 0.424629 0.507784 11.00000 0.11521 0.07710 =
0.08120 0.00070 -0.00300 -0.02371
AFIX 137
H16D 2 0.915874 0.402780 0.488577 11.00000 -1.50000
H16E 2 0.842718 0.418850 0.513121 11.00000 -1.50000
H16F 2 0.928061 0.427202 0.540535 11.00000 -1.50000
AFIX 0
C163 1 0.898660 0.463515 0.478481 11.00000 0.07831 0.09497 =
0.08487 -0.01526 0.01902 -0.01950
AFIX 23
H16G 2 0.866595 0.460390 0.445394 11.00000 -1.20000
H16H 2 0.952440 0.468272 0.471895 11.00000 -1.20000
AFIX 0
C164 1 0.870509 0.500479 0.505043 11.00000 0.07036 0.09096 =
0.07044 -0.01410 0.01134 -0.01695
AFIX 23
H16I 2 0.818287 0.494848 0.514038 11.00000 -1.20000
H16J 2 0.905107 0.504773 0.536913 11.00000 -1.20000
AFIX 0
C165 1 0.867152 0.539271 0.474160 11.00000 0.06549 0.09065 =
0.07217 0.01038 0.01653 -0.00861
AFIX 23
H16K 2 0.919842 0.545374 0.466360 11.00000 -1.20000
H16L 2 0.834408 0.534507 0.441661 11.00000 -1.20000
AFIX 0
C166 1 0.837990 0.574021 0.497647 11.00000 0.10661 0.08227 =
0.08284 -0.00335 0.05074 -0.00651
AFIX 23
H16M 2 0.868474 0.578009 0.531126 11.00000 -1.20000
H16N 2 0.783880 0.568887 0.503217 11.00000 -1.20000
AFIX 0
C167 1 0.840707 0.611996 0.467293 11.00000 0.10840 0.09414 =
0.13372 0.01631 0.05992 0.01237
AFIX 137
H16O 2 0.808829 0.608804 0.434605 11.00000 -1.50000
H16P 2 0.894132 0.617534 0.461836 11.00000 -1.50000
H16Q 2 0.820925 0.634292 0.485739 11.00000 -1.50000
AFIX 0
O168 5 0.686881 0.723526 0.751284 11.00000 0.03386 0.02421 =
0.02758 -0.00273 0.00127 -0.00431
O169 5 0.535969 0.692684 0.662792 11.00000 0.02380 0.03434 =
0.02854 -0.00332 0.00137 -0.00008
K170 3 0.665601 0.728949 0.651891 11.00000 0.03062 0.03057 =
0.02761 0.00199 0.00840 0.00131
C158 1 0.993364 0.824266 0.667024 11.00000 0.04584 0.04038 =
0.03777 -0.00192 0.01336 -0.00783
PART 01
PART 1
160A 1 1.064428 0.795860 0.688465 10.33333 0.02978
AFIX 137
H16R 2 1.050691 0.767877 0.681052 10.33333 -1.50000
H16S 2 1.075891 0.799478 0.725078 10.33333 -1.50000
H16T 2 1.109962 0.802935 0.672318 10.33333 -1.50000
AFIX 0
159A 1 1.024879 0.866262 0.675548 10.33333 0.05052
AFIX 137
H15M 2 1.075422 0.868084 0.663390 10.33333 -1.50000
H15N 2 1.030291 0.872498 0.711698 10.33333 -1.50000
H15O 2 0.989308 0.885368 0.657069 10.33333 -1.50000
AFIX 0
161A 1 0.983840 0.816593 0.610017 10.33333 0.04736
AFIX 137
H16U 2 0.942321 0.833502 0.593453 10.33333 -1.50000
H16V 2 0.970922 0.788404 0.603425 10.33333 -1.50000
H16W 2 1.032182 0.822963 0.596688 10.33333 -1.50000
AFIX 0
PART 0
PART 2
160B 1 1.047407 0.789820 0.670856 10.33334 0.04361
AFIX 137
H16X 2 1.022028 0.766712 0.653320 10.33334 -1.50000
H16Y 2 1.062374 0.783143 0.706494 10.33334 -1.50000
H16Z 2 1.093494 0.796865 0.655282 10.33334 -1.50000
AFIX 0
159B 1 1.032341 0.861039 0.696906 10.33334 0.03028
AFIX 137
H15P 2 1.080452 0.867846 0.683547 10.33334 -1.50000
H15Q 2 1.043630 0.854179 0.732773 10.33334 -1.50000
H15R 2 0.997223 0.883997 0.693012 10.33334 -1.50000
AFIX 0
161B 1 0.976268 0.837696 0.611106 10.33334 0.04139
AFIX 137
H111 2 0.951326 0.815782 0.590827 10.33334 -1.50000
H112 2 1.024728 0.844803 0.598386 10.33334 -1.50000
H113 2 0.941950 0.860988 0.608777 10.33334 -1.50000
AFIX 0
PART 0
PART 3
159C 1 1.048603 0.839602 0.708830 10.33334 0.06900
AFIX 137
H15S 2 1.099843 0.841777 0.697743 10.33334 -1.50000
H15T 2 1.050929 0.821212 0.737571 10.33334 -1.50000
H15U 2 1.031802 0.866024 0.718998 10.33334 -1.50000
AFIX 0
161C 1 0.978256 0.855173 0.623411 10.33334 0.07587
AFIX 137
H114 2 1.026440 0.860402 0.609300 10.33334 -1.50000
H115 2 0.959076 0.880141 0.636484 10.33334 -1.50000
H116 2 0.939726 0.844464 0.596950 10.33334 -1.50000
AFIX 0
160C 1 1.016158 0.785718 0.646960 10.33334 0.05521
AFIX 137
H117 2 0.976018 0.776625 0.620436 10.33334 -1.50000
H118 2 1.022717 0.765924 0.674241 10.33334 -1.50000
H119 2 1.064939 0.788904 0.632827 10.33334 -1.50000
PART 0
REM #####
AFIX 0
HKLF 4
REM rom219_0m_a.res in P2(1)/n
REM R1 = 0.0530 for 20079 Fo > 4sig(Fo) and 0.0888 for all 29478 data
REM 1595 parameters refined using 0 restraints
END
WGHT 0.0647 12.6558
REM Highest difference peak 0.699, deepest hole -0.489, 1-sigma level 0.061
Q1 1 0.9422 0.5795 0.4853 11.00000 0.05 0.70
Q2 1 0.8328 0.7126 0.6775 11.00000 0.05 0.65
Q3 1 0.9911 0.4373 0.4919 11.00000 0.05 0.61
Q4 1 0.7788 0.5705 0.4609 11.00000 0.05 0.59
Q5 1 0.2960 0.7291 0.7977 11.00000 0.05 0.41
Q6 1 0.8335 0.7798 0.4884 11.00000 0.05 0.41
Q7 1 0.9536 0.8531 0.6069 11.00000 0.05 0.39
Q8 1 0.9251 0.4588 0.5961 11.00000 0.05 0.39
Q9 1 1.0926 0.6108 0.6943 11.00000 0.05 0.38
Q10 1 1.0039 0.8650 0.6443 11.00000 0.05 0.37
Q11 1 0.2867 0.6798 0.7277 11.00000 0.05 0.36
Q12 1 0.1888 0.7325 0.7243 11.00000 0.05 0.36
Q13 1 0.8635 0.7394 0.5105 11.00000 0.05 0.31
Q14 1 1.0677 0.8292 0.7360 11.00000 0.05 0.30
Q15 1 0.7167 0.6383 0.5725 11.00000 0.05 0.28
Q16 1 1.0677 0.8210 0.7199 11.00000 0.05 0.28
Q17 1 0.9671 0.7980 0.6037 11.00000 0.05 0.28
Q18 1 1.0016 0.8314 0.6206 11.00000 0.05 0.27
Q19 1 0.2231 0.8606 0.6597 11.00000 0.05 0.26
Q20 1 1.0384 0.8498 0.7132 11.00000 0.05 0.24
;
_shelx_res_checksum 76834
_shelx_hkl_file
;
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3 3 0 401.06 22.00
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4 -3 0 1681.83 94.59
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4 -3 0 1755.42 93.49
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5 -3 0 315.07 19.20
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5 3 0 271.87 18.80
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6 -3 0 -0.40 2.50
6 -3 0 -1.80 2.90
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