#------------------------------------------------------------------------------
#$Date: 2022-11-09 00:55:58 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130965
loop_
_publ_author_name
'Cao, Fan'
'Duan, Honghong'
'Li, Qingfang'
'Cao, Liping'
_publ_section_title
;
 A tetraphenylethene-based hexacationic molecular cage with an open cavity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05153B
_journal_year                    2022
_chemical_formula_moiety         'C108 H86 N6 O2, 6(Cl), C H4 O, 18[CH3OH]'
_chemical_formula_sum            'C127 H162 Cl6 N6 O21'
_chemical_formula_weight         2321.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2dfgq1
_audit_creation_date             2022-11-04
_audit_creation_method
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.007(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.948(3)
_cell_length_b                   20.5987(16)
_cell_length_c                   41.696(3)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      49.78
_cell_measurement_theta_min      2.54
_cell_volume                     26048(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            234734
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         1.898
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1465 before and 0.0969 after correction. 
The Ratio of minimum to maximum transmission is 0.7158. 
The λ/2 correction factor is Not present. 
;
_exptl_crystal_colour            'dull light orange'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             9888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2259
_refine_ls_number_reflns         44462
_refine_ls_number_restraints     2372
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1197
_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/[σ²(Fo²)+(0.0100P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2527
_refine_ls_wR_factor_ref         0.2778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22661
_reflns_number_total             44462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05153b2.cif
_cod_data_source_block           20220310ac_0m_a
_cod_database_code               7130965
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.780
_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, All O(H) groups 
2. Restrained distances 
 O3-C168 
 1.45 with sigma of 0.01 
 C27-C31 = C33-C27 = C33-C32 = C30-C31 = N4-C32 = N4-C30 
 1.39 with sigma of 0.01 
 H18-H19A 
 2.1 with sigma of 0.01 
 O10-C221 = O9-C222 
 1.42 with sigma of 0.001 
 N4-C30 \\sim N4-C32 
 with sigma of 0.02 
 C27-C31 \\sim C27-C33 
 with sigma of 0.02 
 C31-C30 \\sim C33-C32 
 with sigma of 0.02 
 N4-C31 \\sim N4-C33 
 with sigma of 0.04 
 C27-C30 \\sim C27-C32 
 with sigma of 0.04 
3. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
4. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
Uanis(Cl) \\sim Ueq, Uanis(Cl11) \\sim Ueq: with sigma of 0.001 and sigma for 
terminal atoms of 0.002 
Uanis(Cl9) \\sim Ueq, Uanis(Cl13) \\sim Ueq: with sigma of 0.001 and sigma for 
terminal atoms of 0.002 
Uanis(Cl5) = Uanis(Cl2) 
5. Others 
 Sof(Cl)=Sof(Cl13)=1-FVAR(1) 
 Sof(Cl9)=Sof(Cl11)=FVAR(1) 
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=1-FVAR(2) 
 Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=FVAR(2) 
6.a Riding coordinates: 
 O9(H9), O10(H10C) 
6.b Secondary CH2 refined with riding coordinates: 
 C34(H34A,H34B), C41(H41A,H41B), C65(H65A,H65B), C72(H72A,H72B), C103(H10A, 
 H10B), C110(H11A,H11B), C142(H14A,H14B), C149(H14C,H14D), C181(H18A,H18B), 
 C188(H18C,H18D), C202(H20A,H20B), C209(H20C,H20D) 
6.c Aromatic/amide H refined with riding coordinates: 
 C1(H1), C2(H2), C29(H29), C28(H28), C31(H31), C30(H30), C4(H4), C5(H5), 
 C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16), C18(H18), 
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C36(H36), C37(H37), 
  C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), 
 C49(H49), C51(H51), C52(H52), C55(H55), C56(H56), C58(H58), C59(H59), C61(H61), 
  C62(H62), C63(H63), C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), 
 C73(H73), C74(H74), C76(H76), C77(H77), C79(H79), C80(H80), C81(H81), C83(H83), 
  C86(H86), C87(H87), C89(H89), C90(H90), C93(H93), C94(H94), C96(H96), 
 C97(H97), C99(H99), C100(H100), C101(H101), C102(H102), C105(H105), C106(H106), 
  C108(H108), C109(H109), C111(H111), C112(H112), C117(H117), C118(H118), 
 C120(H120), C121(H121), C124(H124), C125(H125), C127(H127), C128(H128), 
 C132(H132), C133(H133), C135(H135), C136(H136), C138(H138), C139(H139), 
 C140(H140), C141(H141), C144(H144), C145(H145), C147(H147), C148(H148), 
 C150(H150), C151(H151), C153(H153), C154(H154), C156(H156), C157(H157), 
 C159(H159), C160(H160), C163(H163), C164(H164), C166(H166), C167(H167), 
 C171(H171), C172(H172), C174(H174), C175(H175), C177(H177), C178(H178), 
 C179(H179), C180(H180), C183(H183), C184(H184), C186(H186), C187(H187), 
 C189(H189), C190(H190), C192(H192), C193(H193), C194(H194), C195(H195), 
 C198(H198), C199(H199), C200(H200), C201(H201), C204(H204), C205(H205), 
 C206(H206), C207(H207), C210(H210), C211(H211), C213(H213), C214(H214), 
 C216(H216), C217(H217), C218(H218), C219(H219) 
6.d Fitted hexagon refined as free rotating group: 
 N4(C29,C28,C27,C31,C30) 
6.e Idealised Me refined as rotating group: 
 C19(H19A,H19B,H19C), C84(H84A,H84B,H84C), C122(H12A,H12B,H12C), C168(H16A, 
 H16B,H16C), C222(H22A,H22B,H22C), C221(H22D,H22E,H22F) 
;
_smtbx_masks_special_details
; 
A solvent mask was calculated and 2583 electrons were 
found in a volume of 10508Å³ in 1 void per unit cell. 
This is consistent with the presence of 
72[CH3OH] per Asymmetric Unit 
which account for 2592 electrons 
per unit cell. 
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5861(2) 1.7030(3) 0.12682(18) 0.0974(18) Uani 1 1 d . U . . .
H1 H 0.599855 1.744424 0.131511 0.117 Uiso 1 1 calc R U . . .
O2 O 0.68340(18) 1.5193(2) 0.39997(12) 0.1318(19) Uani 1 1 d . U . . .
C2 C 0.5840(2) 1.6669(3) 0.15392(17) 0.0964(18) Uani 1 1 d . U . . .
H2 H 0.596146 1.683901 0.176922 0.116 Uiso 1 1 calc R U . . .
N3 N 0.64453(16) 1.4910(2) 0.00194(13) 0.0872(14) Uani 1 1 d . U . . .
C3 C 0.5645(2) 1.6060(3) 0.14806(15) 0.0783(14) Uani 1 1 d . U . . .
O4 O 0.86978(14) 1.0986(2) 0.21494(11) 0.0986(13) Uani 1 1 d . U . . .
N4 N 0.33320(9) 1.26354(16) 0.07558(8) 0.0641(10) Uani 1 1 d DG U . . .
C29 C 0.37271(11) 1.22936(16) 0.08715(9) 0.102(2) Uani 1 1 d G U . A .
H29 H 0.375833 1.192696 0.074484 0.122 Uiso 1 1 calc R U . . .
C28 C 0.40765(9) 1.24883(18) 0.11726(9) 0.0922(19) Uani 1 1 d G U . A .
H28 H 0.434651 1.225469 0.125164 0.111 Uiso 1 1 calc R U . . .
C27 C 0.40308(12) 1.3025(2) 0.13579(9) 0.0833(16) Uani 1 1 d DG U . A .
C31 C 0.36357(15) 1.3367(2) 0.12422(13) 0.097(3) Uani 0.547(8) 1 d DG U P A 1
H31 H 0.360447 1.373324 0.136889 0.116 Uiso 0.547(8) 1 calc R U P A 1
C30 C 0.32863(11) 1.3172(2) 0.09412(12) 0.092(3) Uani 0.547(8) 1 d DG U P A 1
H30 H 0.301628 1.340553 0.086210 0.111 Uiso 0.547(8) 1 calc R U P A 1
C4 C 0.5469(2) 1.5854(3) 0.11343(16) 0.0905(17) Uani 1 1 d . U . . .
H4 H 0.533072 1.544090 0.107863 0.109 Uiso 1 1 calc R U . . .
C5 C 0.5493(2) 1.6236(3) 0.08730(16) 0.0916(17) Uani 1 1 d . U . . .
H5 H 0.536582 1.608866 0.063861 0.110 Uiso 1 1 calc R U . . .
C6 C 0.56444(19) 1.5639(3) 0.17688(15) 0.0745(14) Uani 1 1 d . U . . .
N7 N 0.63638(19) 1.0638(2) 0.40071(13) 0.0840(13) Uani 1 1 d . U . . .
C7 C 0.56181(18) 1.5894(3) 0.20684(15) 0.0751(14) Uani 1 1 d . U . . .
H7 H 0.558585 1.634942 0.208669 0.090 Uiso 1 1 calc R U . . .
N8 N 0.70232(14) 0.8690(2) 0.30186(10) 0.0634(10) Uani 1 1 d . U . . .
C8 C 0.56377(18) 1.5503(2) 0.23337(14) 0.0728(14) Uani 1 1 d . U . . .
H8 H 0.562026 1.569180 0.253586 0.087 Uiso 1 1 calc R U . . .
N9 N 0.56935(17) 1.6814(2) 0.09445(13) 0.0845(13) Uani 1 1 d . U . . .
C9 C 0.56826(17) 1.4837(2) 0.23212(13) 0.0659(12) Uani 1 1 d . U . . .
N10 N 0.39745(13) 1.06847(19) -0.02459(10) 0.0630(10) Uani 1 1 d . U . . .
C10 C 0.57158(18) 1.4575(2) 0.20241(14) 0.0728(14) Uani 1 1 d . U . . .
H10 H 0.575468 1.411967 0.201163 0.087 Uiso 1 1 calc R U . . .
C11 C 0.56937(19) 1.4959(3) 0.17500(15) 0.0778(14) Uani 1 1 d . U . . .
H11 H 0.571130 1.477051 0.154790 0.093 Uiso 1 1 calc R U . . .
C12 C 0.57333(16) 1.4404(2) 0.26229(13) 0.0667(13) Uani 1 1 d . U . . .
C13 C 0.6432(2) 1.4918(3) 0.30331(16) 0.0920(17) Uani 1 1 d . U . . .
H13 H 0.651857 1.498254 0.284295 0.110 Uiso 1 1 calc R U . . .
C14 C 0.60326(18) 1.4638(2) 0.29851(14) 0.0722(14) Uani 1 1 d . U . . .
C15 C 0.5912(2) 1.4568(2) 0.32634(13) 0.0784(15) Uani 1 1 d . U . . .
H15 H 0.563165 1.438931 0.322812 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6194(2) 1.4756(3) 0.35949(15) 0.0916(17) Uani 1 1 d . U . . .
H16 H 0.610799 1.469278 0.378528 0.110 Uiso 1 1 calc R U . . .
C17 C 0.6583(3) 1.5022(3) 0.36506(18) 0.0992(19) Uani 1 1 d . U . . .
C18 C 0.6716(2) 1.5109(3) 0.33828(18) 0.0984(18) Uani 1 1 d . U . . .
H18 H 0.699619 1.529630 0.342601 0.118 Uiso 1 1 calc DR U . . .
C19 C 0.7248(3) 1.5384(5) 0.4073(2) 0.159(4) Uani 1 1 d . U . . .
H19A H 0.738189 1.510377 0.395180 0.239 Uiso 1 1 calc DR U . . .
H19B H 0.741795 1.535528 0.432513 0.239 Uiso 1 1 calc R U . . .
H19C H 0.724765 1.583438 0.399695 0.239 Uiso 1 1 calc R U . . .
C20 C 0.55333(16) 1.3819(2) 0.25826(12) 0.0626(12) Uani 1 1 d . U . . .
C21 C 0.51549(16) 1.3627(2) 0.22530(12) 0.0657(13) Uani 1 1 d . U . . .
C22 C 0.47982(16) 1.4046(2) 0.20927(13) 0.0709(14) Uani 1 1 d . U . . .
H22 H 0.480187 1.446667 0.218696 0.085 Uiso 1 1 calc R U . . .
C23 C 0.44403(18) 1.3856(3) 0.17989(15) 0.0870(18) Uani 1 1 d . U . . .
H23 H 0.420092 1.414602 0.169254 0.104 Uiso 1 1 calc R U . . .
C24 C 0.44310(17) 1.3237(3) 0.16586(14) 0.0798(16) Uani 1 1 d . U . . .
C25 C 0.47851(17) 1.2826(2) 0.18230(14) 0.0805(17) Uani 1 1 d . U . . .
H25 H 0.478005 1.240055 0.173374 0.097 Uiso 1 1 calc R U . . .
C26 C 0.51417(18) 1.3018(2) 0.21106(13) 0.0749(15) Uani 1 1 d . U . . .
H26 H 0.538276 1.272896 0.221339 0.090 Uiso 1 1 calc R U . . .
C32 C 0.3470(4) 1.3281(4) 0.0769(3) 0.079(3) Uani 0.453(8) 1 d D U P A 2
H32 H 0.332424 1.357935 0.058669 0.094 Uiso 0.453(8) 1 calc R U P A 2
C33 C 0.3835(4) 1.3463(5) 0.1066(2) 0.083(3) Uani 0.453(8) 1 d D U P A 2
H33 H 0.395761 1.388391 0.107645 0.100 Uiso 0.453(8) 1 calc R U P A 2
C34 C 0.29497(15) 1.2435(2) 0.04334(12) 0.0649(13) Uani 1 1 d . U . . .
H34A H 0.273212 1.220622 0.050223 0.078 Uiso 1 1 calc R U . . .
H34B H 0.280539 1.283012 0.030329 0.078 Uiso 1 1 calc R U . . .
C35 C 0.30706(14) 1.2011(2) 0.02003(12) 0.0574(11) Uani 1 1 d . U . . .
C36 C 0.32292(16) 1.2257(2) -0.00390(13) 0.0648(13) Uani 1 1 d . U . . .
H36 H 0.325696 1.271346 -0.005519 0.078 Uiso 1 1 calc R U . . .
C37 C 0.33473(15) 1.1857(2) -0.02536(13) 0.0611(12) Uani 1 1 d . U . . .
H37 H 0.345153 1.203670 -0.041706 0.073 Uiso 1 1 calc R U . . .
C38 C 0.33125(15) 1.1192(2) -0.02281(12) 0.0581(11) Uani 1 1 d . U . . .
C39 C 0.31430(15) 1.0936(2) -0.00063(12) 0.0584(12) Uani 1 1 d . U . . .
H39 H 0.310719 1.047988 0.000131 0.070 Uiso 1 1 calc R U . . .
C40 C 0.30257(15) 1.1325(2) 0.02024(12) 0.0582(12) Uani 1 1 d . U . . .
H40 H 0.290929 1.113449 0.035593 0.070 Uiso 1 1 calc R U . . .
C41 C 0.34867(16) 1.0745(2) -0.04363(13) 0.0688(13) Uani 1 1 d . U . . .
H41A H 0.334646 1.031247 -0.046216 0.083 Uiso 1 1 calc R U . . .
H41B H 0.341712 1.092712 -0.067157 0.083 Uiso 1 1 calc R U . . .
C42 C 0.42504(18) 1.1021(3) -0.03415(14) 0.0719(14) Uani 1 1 d . U . . .
H42 H 0.414045 1.124606 -0.055755 0.086 Uiso 1 1 calc R U . . .
C43 C 0.46881(18) 1.1051(3) -0.01372(13) 0.0737(14) Uani 1 1 d . U . . .
H43 H 0.488189 1.128759 -0.021310 0.088 Uiso 1 1 calc R U . . .
C44 C 0.48562(17) 1.0726(2) 0.01927(13) 0.0655(12) Uani 1 1 d . U . . .
C45 C 0.45639(17) 1.0346(2) 0.02657(13) 0.0659(13) Uani 1 1 d . U . . .
H45 H 0.466811 1.008572 0.046989 0.079 Uiso 1 1 calc R U . . .
C46 C 0.41236(18) 1.0329(2) 0.00530(13) 0.0684(13) Uani 1 1 d . U . . .
H46 H 0.392514 1.007232 0.011396 0.082 Uiso 1 1 calc R U . . .
C47 C 0.53130(17) 1.0810(2) 0.04429(13) 0.0626(12) Uani 1 1 d . U . . .
C48 C 0.56700(17) 1.0938(2) 0.03498(14) 0.0661(12) Uani 1 1 d . U . . .
H48 H 0.562012 1.097529 0.011021 0.079 Uiso 1 1 calc R U . . .
C49 C 0.60943(16) 1.1010(2) 0.05986(13) 0.0619(12) Uani 1 1 d . U . . .
H49 H 0.633254 1.108189 0.052855 0.074 Uiso 1 1 calc R U . . .
C50 C 0.61723(16) 1.0976(2) 0.09534(13) 0.0598(11) Uani 1 1 d . U . . .
C51 C 0.58122(17) 1.0850(3) 0.10454(14) 0.0682(13) Uani 1 1 d . U . . .
H51 H 0.586063 1.081906 0.128489 0.082 Uiso 1 1 calc R U . . .
C52 C 0.53898(17) 1.0769(3) 0.07968(13) 0.0705(13) Uani 1 1 d . U . . .
H52 H 0.515233 1.068565 0.086624 0.085 Uiso 1 1 calc R U . . .
C53 C 0.66218(16) 1.1012(2) 0.12273(13) 0.0608(11) Uani 1 1 d . U . . .
C54 C 0.66967(15) 1.0586(2) 0.15342(12) 0.0569(11) Uani 1 1 d . U . . .
C55 C 0.66223(15) 0.9920(2) 0.15061(12) 0.0599(12) Uani 1 1 d . U . . .
H55 H 0.654009 0.971907 0.128458 0.072 Uiso 1 1 calc R U . . .
C56 C 0.66642(15) 0.9545(2) 0.17894(12) 0.0577(12) Uani 1 1 d . U . . .
H56 H 0.661334 0.909075 0.176281 0.069 Uiso 1 1 calc R U . . .
C57 C 0.67835(15) 0.9837(2) 0.21216(12) 0.0565(11) Uani 1 1 d . U . . .
C58 C 0.68490(16) 1.0497(2) 0.21498(13) 0.0612(12) Uani 1 1 d . U . . .
H58 H 0.692034 1.070336 0.236894 0.073 Uiso 1 1 calc R U . . .
C59 C 0.68117(16) 1.0867(2) 0.18601(13) 0.0605(12) Uani 1 1 d . U . . .
H59 H 0.686606 1.132032 0.188607 0.073 Uiso 1 1 calc R U . . .
C60 C 0.68595(15) 0.9430(2) 0.24302(12) 0.0586(11) Uani 1 1 d . U . . .
C61 C 0.66403(18) 0.8853(2) 0.24167(13) 0.0707(14) Uani 1 1 d . U . . .
H61 H 0.643365 0.870081 0.219893 0.085 Uiso 1 1 calc R U . . .
C62 C 0.67163(18) 0.8490(2) 0.27151(13) 0.0721(14) Uani 1 1 d . U . . .
H62 H 0.655259 0.810514 0.270416 0.086 Uiso 1 1 calc R U . . .
C63 C 0.71699(16) 0.9609(3) 0.27580(12) 0.0642(13) Uani 1 1 d . U . . .
H63 H 0.733127 1.000063 0.278186 0.077 Uiso 1 1 calc R U . . .
C64 C 0.72443(17) 0.9235(3) 0.30408(13) 0.0686(13) Uani 1 1 d . U . . .
H64 H 0.745936 0.936530 0.325978 0.082 Uiso 1 1 calc R U . . .
C65 C 0.71057(19) 0.8322(3) 0.33488(12) 0.0697(13) Uani 1 1 d . U . . .
H65A H 0.693975 0.790804 0.329618 0.084 Uiso 1 1 calc R U . . .
H65B H 0.742360 0.822226 0.346883 0.084 Uiso 1 1 calc R U . . .
C66 C 0.69560(18) 0.8739(2) 0.35751(12) 0.0637(12) Uani 1 1 d . U . . .
C67 C 0.65114(19) 0.8882(2) 0.34769(14) 0.0704(13) Uani 1 1 d . U . . .
H67 H 0.630206 0.870173 0.326808 0.084 Uiso 1 1 calc R U . . .
C68 C 0.6366(2) 0.9288(3) 0.36801(15) 0.0770(14) Uani 1 1 d . U . . .
H68 H 0.606132 0.937525 0.361385 0.092 Uiso 1 1 calc R U . . .
C69 C 0.6681(2) 0.9563(2) 0.39841(13) 0.0697(13) Uani 1 1 d . U . . .
C70 C 0.7117(2) 0.9426(3) 0.40782(14) 0.0740(14) Uani 1 1 d . U . . .
H70 H 0.732839 0.961368 0.428347 0.089 Uiso 1 1 calc R U . . .
C71 C 0.72532(18) 0.9018(2) 0.38795(12) 0.0661(13) Uani 1 1 d . U . . .
H71 H 0.755847 0.892357 0.395216 0.079 Uiso 1 1 calc R U . . .
C72 C 0.6513(2) 1.0007(3) 0.41934(15) 0.0894(16) Uani 1 1 d . U . . .
H72A H 0.626356 0.979593 0.422904 0.107 Uiso 1 1 calc R U . . .
H72B H 0.674993 1.008659 0.442498 0.107 Uiso 1 1 calc R U . . .
C73 C 0.5949(2) 1.0707(3) 0.38100(17) 0.0877(16) Uani 1 1 d . U . . .
H73 H 0.574804 1.037933 0.381348 0.105 Uiso 1 1 calc R U . . .
C74 C 0.5785(2) 1.1245(3) 0.35926(16) 0.0841(15) Uani 1 1 d . U . . .
H74 H 0.548121 1.127732 0.344626 0.101 Uiso 1 1 calc R U . . .
C75 C 0.60799(19) 1.1731(2) 0.35969(14) 0.0690(13) Uani 1 1 d . U . . .
C76 C 0.6516(2) 1.1653(3) 0.38279(14) 0.0800(15) Uani 1 1 d . U . . .
H76 H 0.672472 1.198601 0.384925 0.096 Uiso 1 1 calc R U . . .
C77 C 0.6647(2) 1.1103(3) 0.40240(15) 0.0874(17) Uani 1 1 d . U . . .
H77 H 0.694812 1.105341 0.417545 0.105 Uiso 1 1 calc R U . . .
C78 C 0.59371(17) 1.2296(2) 0.33469(13) 0.0614(12) Uani 1 1 d . U . . .
C79 C 0.54951(18) 1.2447(2) 0.31819(14) 0.0695(13) Uani 1 1 d . U . . .
H79 H 0.528119 1.220975 0.323423 0.083 Uiso 1 1 calc R U . . .
C80 C 0.62355(17) 1.2657(2) 0.32712(13) 0.0646(13) Uani 1 1 d . U . . .
H80 H 0.654088 1.256539 0.338868 0.078 Uiso 1 1 calc R U . . .
C81 C 0.61059(16) 1.3150(2) 0.30291(12) 0.0619(12) Uani 1 1 d . U . . .
H81 H 0.632163 1.338309 0.297730 0.074 Uiso 1 1 calc R U . . .
C82 C 0.56660(16) 1.3309(2) 0.28608(12) 0.0571(11) Uani 1 1 d . U . . .
C83 C 0.53637(16) 1.2952(2) 0.29361(13) 0.0668(13) Uani 1 1 d . U . . .
H83 H 0.505887 1.304828 0.281967 0.080 Uiso 1 1 calc R U . . .
C84 C 0.8914(3) 1.0382(4) 0.2135(2) 0.141(3) Uani 1 1 d . U . . .
H84A H 0.875138 1.001884 0.218054 0.212 Uiso 1 1 calc R U . . .
H84B H 0.921618 1.038575 0.231104 0.212 Uiso 1 1 calc R U . . .
H84C H 0.891992 1.033059 0.190310 0.212 Uiso 1 1 calc R U . . .
C85 C 0.82790(19) 1.1079(3) 0.19227(14) 0.0759(14) Uani 1 1 d . U . . .
C86 C 0.80531(18) 1.0629(3) 0.16638(14) 0.0728(14) Uani 1 1 d . U . . .
H86 H 0.819423 1.023933 0.164238 0.087 Uiso 1 1 calc R U . . .
C87 C 0.76244(17) 1.0753(2) 0.14389(14) 0.0676(13) Uani 1 1 d . U . . .
H87 H 0.747307 1.044478 0.126343 0.081 Uiso 1 1 calc R U . . .
C88 C 0.74074(16) 1.1324(2) 0.14641(13) 0.0615(11) Uani 1 1 d . U . . .
C89 C 0.76427(17) 1.1768(2) 0.17232(14) 0.0699(13) Uani 1 1 d . U . . .
H89 H 0.750668 1.216530 0.174173 0.084 Uiso 1 1 calc R U . . .
C90 C 0.8062(2) 1.1644(3) 0.19491(15) 0.0829(15) Uani 1 1 d . U . . .
H90 H 0.820956 1.194815 0.212828 0.099 Uiso 1 1 calc R U . . .
C91 C 0.69424(16) 1.1424(2) 0.12239(13) 0.0609(11) Uani 1 1 d . U . . .
C92 C 0.68491(17) 1.2008(2) 0.09938(14) 0.0648(12) Uani 1 1 d . U . . .
C93 C 0.71045(18) 1.2167(2) 0.08112(14) 0.0705(13) Uani 1 1 d . U . . .
H93 H 0.733677 1.188655 0.081842 0.085 Uiso 1 1 calc R U . . .
C94 C 0.70234(19) 1.2743(3) 0.06136(15) 0.0754(14) Uani 1 1 d . U . . .
H94 H 0.720102 1.284906 0.048823 0.090 Uiso 1 1 calc R U . . .
C95 C 0.66909(19) 1.3150(2) 0.06017(15) 0.0739(14) Uani 1 1 d . U . . .
C96 C 0.64402(19) 1.2987(3) 0.07777(16) 0.0824(15) Uani 1 1 d . U . . .
H96 H 0.620263 1.326320 0.076281 0.099 Uiso 1 1 calc R U . . .
C97 C 0.65158(19) 1.2428(3) 0.09809(16) 0.0807(15) Uani 1 1 d . U . . .
H97 H 0.633986 1.233667 0.110953 0.097 Uiso 1 1 calc R U . . .
C98 C 0.6604(2) 1.3748(3) 0.03851(16) 0.0839(16) Uani 1 1 d . U . . .
C99 C 0.6933(2) 1.4073(3) 0.03221(15) 0.0793(15) Uani 1 1 d . U . . .
H99 H 0.722324 1.390003 0.040683 0.095 Uiso 1 1 calc R U . . .
C100 C 0.6841(2) 1.4653(2) 0.01350(14) 0.0755(14) Uani 1 1 d . U . . .
H100 H 0.706886 1.486625 0.009033 0.091 Uiso 1 1 calc R U . . .
C101 C 0.6199(2) 1.4028(3) 0.0249(2) 0.118(2) Uani 1 1 d . U . . .
H101 H 0.596010 1.382490 0.028273 0.142 Uiso 1 1 calc R U . . .
C102 C 0.6124(2) 1.4606(3) 0.0061(2) 0.120(2) Uani 1 1 d . U . . .
H102 H 0.583436 1.477926 -0.003854 0.144 Uiso 1 1 calc R U . . .
C103 C 0.63527(19) 1.5567(3) -0.01507(15) 0.0847(16) Uani 1 1 d . U . . .
H10A H 0.662651 1.573985 -0.016334 0.102 Uiso 1 1 calc R U . . .
H10B H 0.613080 1.552185 -0.039197 0.102 Uiso 1 1 calc R U . . .
C104 C 0.61918(19) 1.6025(3) 0.00358(15) 0.0781(14) Uani 1 1 d . U . . .
C105 C 0.5762(2) 1.6251(3) -0.00895(17) 0.0905(17) Uani 1 1 d . U . . .
H105 H 0.556424 1.612390 -0.031572 0.109 Uiso 1 1 calc R U . . .
C106 C 0.5617(2) 1.6641(3) 0.00976(18) 0.0954(18) Uani 1 1 d . U . . .
H106 H 0.532109 1.679068 -0.000009 0.115 Uiso 1 1 calc R U . . .
C107 C 0.5890(2) 1.6836(3) 0.04345(16) 0.0817(14) Uani 1 1 d . U . . .
C108 C 0.6315(2) 1.6630(3) 0.05541(17) 0.0890(16) Uani 1 1 d . U . . .
H108 H 0.650791 1.676576 0.078027 0.107 Uiso 1 1 calc R U . . .
C109 C 0.6483(2) 1.6241(3) 0.03706(16) 0.0851(16) Uani 1 1 d . U . . .
H109 H 0.678544 1.611825 0.046373 0.102 Uiso 1 1 calc R U . . .
C110 C 0.5721(2) 1.7227(3) 0.06543(17) 0.0922(16) Uani 1 1 d . U . . .
H11A H 0.542529 1.739821 0.050962 0.111 Uiso 1 1 calc R U . . .
H11B H 0.591996 1.759960 0.075462 0.111 Uiso 1 1 calc R U . . .
O1 O 0.12742(13) 0.9180(2) 0.28158(10) 0.0955(12) Uani 1 1 d . U . . .
N1 N 0.66684(12) 0.73485(17) 0.42795(9) 0.0565(10) Uani 1 1 d . U . . .
N2 N 0.34275(17) 0.5293(2) 0.50258(12) 0.0851(13) Uani 1 1 d . U . . .
O3 O 0.3020(2) 0.4773(3) 0.11128(14) 0.154(2) Uani 1 1 d D U . . .
N5 N 0.42036(19) 0.3345(2) 0.41309(13) 0.0970(15) Uani 1 1 d . U . . .
N6 N 0.60140(14) 0.93010(19) 0.52373(10) 0.0651(10) Uani 1 1 d . U . . .
N11 N 0.3757(2) 0.9459(3) 0.10751(14) 0.1031(16) Uani 1 1 d . U . . .
N12 N 0.30185(15) 1.1420(2) 0.19921(10) 0.0726(11) Uani 1 1 d . U . . .
C111 C 0.27751(19) 1.0901(3) 0.19641(14) 0.0754(14) Uani 1 1 d . U . . .
H111 H 0.254863 1.079932 0.174502 0.090 Uiso 1 1 calc R U . . .
C112 C 0.28397(16) 1.0505(3) 0.22417(13) 0.0676(13) Uani 1 1 d . U . . .
H112 H 0.266975 1.012022 0.221319 0.081 Uiso 1 1 calc R U . . .
C113 C 0.31579(15) 1.0669(2) 0.25686(12) 0.0599(11) Uani 1 1 d . U . . .
C116 C 0.32134(15) 1.0265(2) 0.28790(12) 0.0549(11) Uani 1 1 d . U . . .
C117 C 0.31334(15) 0.9601(2) 0.28405(13) 0.0595(12) Uani 1 1 d . U . . .
H117 H 0.305610 0.940322 0.261852 0.071 Uiso 1 1 calc R U . . .
C118 C 0.31667(16) 0.9227(2) 0.31263(13) 0.0607(12) Uani 1 1 d . U . . .
H118 H 0.311021 0.877404 0.309734 0.073 Uiso 1 1 calc R U . . .
C119 C 0.32818(15) 0.9504(2) 0.34562(12) 0.0582(11) Uani 1 1 d . U . . .
C120 C 0.33645(16) 1.0165(2) 0.34935(12) 0.0598(12) Uani 1 1 d . U . . .
H120 H 0.343975 1.036503 0.371466 0.072 Uiso 1 1 calc R U . . .
C121 C 0.33371(15) 1.0540(2) 0.32040(12) 0.0602(12) Uani 1 1 d . U . . .
H121 H 0.340511 1.098986 0.323332 0.072 Uiso 1 1 calc R U . . .
C122 C 0.1049(2) 0.9780(4) 0.28348(19) 0.124(3) Uani 1 1 d . U . . .
H12A H 0.074329 0.976409 0.266445 0.186 Uiso 1 1 calc R U . . .
H12B H 0.120033 1.014974 0.278304 0.186 Uiso 1 1 calc R U . . .
H12C H 0.105189 0.982811 0.306947 0.186 Uiso 1 1 calc R U . . .
C123 C 0.16962(18) 0.9091(3) 0.30594(14) 0.0747(14) Uani 1 1 d . U . . .
C124 C 0.19184(17) 0.9512(3) 0.33256(13) 0.0708(13) Uani 1 1 d . U . . .
H124 H 0.177878 0.990059 0.335196 0.085 Uiso 1 1 calc R U . . .
C125 C 0.23339(17) 0.9380(2) 0.35502(13) 0.0644(12) Uani 1 1 d . U . . .
H125 H 0.248095 0.967862 0.373213 0.077 Uiso 1 1 calc R U . . .
C126 C 0.25536(17) 0.8817(2) 0.35232(13) 0.0640(12) Uani 1 1 d . U . . .
C127 C 0.23242(18) 0.8386(3) 0.32605(14) 0.0731(14) Uani 1 1 d . U . . .
H127 H 0.245967 0.798921 0.324111 0.088 Uiso 1 1 calc R U . . .
C128 C 0.18959(19) 0.8523(3) 0.30222(14) 0.0792(15) Uani 1 1 d . U . . .
H128 H 0.174541 0.823023 0.283799 0.095 Uiso 1 1 calc R U . . .
C129 C 0.30176(17) 0.8694(2) 0.37709(13) 0.0633(12) Uani 1 1 d . U . . .
C130 C 0.33490(16) 0.9075(2) 0.37586(13) 0.0588(11) Uani 1 1 d . U . . .
C131 C 0.30845(17) 0.8125(2) 0.40047(14) 0.0659(12) Uani 1 1 d . U . . .
C132 C 0.28198(19) 0.7996(3) 0.41780(15) 0.0818(15) Uani 1 1 d . U . . .
H132 H 0.258317 0.828339 0.415055 0.098 Uiso 1 1 calc R U . . .
C133 C 0.2881(2) 0.7462(3) 0.43924(16) 0.0865(16) Uani 1 1 d . U . . .
H133 H 0.269669 0.739784 0.451668 0.104 Uiso 1 1 calc R U . . .
C134 C 0.32047(19) 0.7033(3) 0.44249(15) 0.0782(14) Uani 1 1 d . U . . .
C135 C 0.3479(2) 0.7144(3) 0.42502(16) 0.0815(15) Uani 1 1 d . U . . .
H135 H 0.370905 0.684608 0.427341 0.098 Uiso 1 1 calc R U . . .
C136 C 0.34210(19) 0.7689(2) 0.40417(15) 0.0767(14) Uani 1 1 d . U . . .
H136 H 0.361190 0.776469 0.392389 0.092 Uiso 1 1 calc R U . . .
C137 C 0.3284(2) 0.6432(3) 0.46517(16) 0.0841(15) Uani 1 1 d . U . . .
C138 C 0.2938(2) 0.6079(3) 0.46786(16) 0.0861(16) Uani 1 1 d . U . . .
H138 H 0.264447 0.623395 0.456881 0.103 Uiso 1 1 calc R U . . .
C139 C 0.3019(2) 0.5514(3) 0.48611(15) 0.0883(17) Uani 1 1 d . U . . .
H139 H 0.277888 0.527289 0.487135 0.106 Uiso 1 1 calc R U . . .
C140 C 0.3761(2) 0.5635(3) 0.50222(17) 0.0962(18) Uani 1 1 d . U . . .
H140 H 0.405233 0.548912 0.515452 0.115 Uiso 1 1 calc R U . . .
C141 C 0.3702(2) 0.6204(3) 0.48311(17) 0.0975(19) Uani 1 1 d . U . . .
H141 H 0.394871 0.643328 0.482505 0.117 Uiso 1 1 calc R U . . .
C142 C 0.3515(2) 0.4664(3) 0.52139(15) 0.0869(16) Uani 1 1 d . U . . .
H14A H 0.324000 0.449776 0.522735 0.104 Uiso 1 1 calc R U . . .
H14B H 0.373573 0.472473 0.545434 0.104 Uiso 1 1 calc R U . . .
C143 C 0.3683(2) 0.4187(3) 0.50262(15) 0.0824(15) Uani 1 1 d . U . . .
C144 C 0.3398(2) 0.3926(3) 0.46977(16) 0.0944(17) Uani 1 1 d . U . . .
H144 H 0.309316 0.403264 0.460725 0.113 Uiso 1 1 calc R U . . .
C145 C 0.3551(2) 0.3534(3) 0.45152(16) 0.0907(17) Uani 1 1 d . U . . .
H145 H 0.335552 0.337404 0.429555 0.109 Uiso 1 1 calc R U . . .
C146 C 0.4002(2) 0.3355(3) 0.46445(16) 0.0865(15) Uani 1 1 d . U . . .
C147 C 0.4111(2) 0.3986(3) 0.51539(16) 0.0928(17) Uani 1 1 d . U . . .
H147 H 0.430577 0.413419 0.537674 0.111 Uiso 1 1 calc R U . . .
C148 C 0.4267(2) 0.3578(3) 0.49709(16) 0.0941(17) Uani 1 1 d . U . . .
H148 H 0.456632 0.344326 0.507130 0.113 Uiso 1 1 calc R U . . .
C149 C 0.4171(2) 0.2959(3) 0.44362(16) 0.0965(17) Uani 1 1 d . U . . .
H14C H 0.397486 0.258090 0.434363 0.116 Uiso 1 1 calc R U . . .
H14D H 0.446718 0.279401 0.458592 0.116 Uiso 1 1 calc R U . . .
C150 C 0.4354(3) 0.3938(4) 0.41865(18) 0.132(2) Uani 1 1 d . U . . .
H150 H 0.446125 0.410671 0.441672 0.158 Uiso 1 1 calc R U . . .
C151 C 0.4360(3) 0.4325(4) 0.39188(17) 0.130(2) Uani 1 1 d . U . . .
H151 H 0.444183 0.476843 0.396110 0.156 Uiso 1 1 calc R U . . .
C152 C 0.4246(2) 0.4065(3) 0.35850(15) 0.0930(17) Uani 1 1 d . U . . .
C153 C 0.4114(2) 0.3422(3) 0.35477(15) 0.0896(17) Uani 1 1 d . U . . .
H153 H 0.403699 0.321262 0.332883 0.107 Uiso 1 1 calc R U . . .
C154 C 0.4095(2) 0.3091(3) 0.38212(16) 0.0918(17) Uani 1 1 d . U . . .
H154 H 0.399748 0.265275 0.378661 0.110 Uiso 1 1 calc R U . . .
C155 C 0.4249(2) 0.4476(3) 0.32934(14) 0.0786(14) Uani 1 1 d . U . . .
C156 C 0.4184(2) 0.5152(3) 0.32991(15) 0.0851(16) Uani 1 1 d . U . . .
H156 H 0.414404 0.534720 0.349104 0.102 Uiso 1 1 calc R U . . .
C157 C 0.4179(2) 0.5529(3) 0.30213(14) 0.0790(15) Uani 1 1 d . U . . .
H157 H 0.414338 0.598533 0.302851 0.095 Uiso 1 1 calc R U . . .
C158 C 0.42244(17) 0.5257(2) 0.27374(12) 0.0616(12) Uani 1 1 d . U . . .
C159 C 0.42879(18) 0.4591(2) 0.27356(13) 0.0691(13) Uani 1 1 d . U . . .
H159 H 0.431927 0.439596 0.254007 0.083 Uiso 1 1 calc R U . . .
C160 C 0.43068(18) 0.4201(2) 0.30161(14) 0.0718(14) Uani 1 1 d . U . . .
H160 H 0.435929 0.374800 0.301358 0.086 Uiso 1 1 calc R U . . .
C161 C 0.42028(16) 0.5678(2) 0.24330(12) 0.0627(12) Uani 1 1 d . U . . .
C162 C 0.38977(18) 0.5439(2) 0.20822(14) 0.0743(15) Uani 1 1 d . U . . .
C163 C 0.3498(2) 0.5154(3) 0.20264(16) 0.0976(18) Uani 1 1 d . U . . .
H163 H 0.341399 0.509866 0.221845 0.117 Uiso 1 1 calc R U . . .
C164 C 0.3208(2) 0.4943(3) 0.16946(19) 0.112(2) Uani 1 1 d . U . . .
H164 H 0.292970 0.475818 0.166030 0.134 Uiso 1 1 calc R U . . .
C165 C 0.3337(3) 0.5009(3) 0.14290(19) 0.115(2) Uani 1 1 d . U . . .
C166 C 0.3732(2) 0.5280(3) 0.14673(15) 0.1022(19) Uani 1 1 d . U . . .
H166 H 0.381268 0.532575 0.127333 0.123 Uiso 1 1 calc R U . . .
C167 C 0.4010(2) 0.5484(3) 0.17945(14) 0.0858(16) Uani 1 1 d . U . . .
H167 H 0.428857 0.566182 0.182440 0.103 Uiso 1 1 calc R U . . .
C168 C 0.3140(4) 0.4849(5) 0.0827(2) 0.198(5) Uani 1 1 d D U . . .
H16A H 0.291979 0.463864 0.062179 0.296 Uiso 1 1 calc R U . . .
H16B H 0.342892 0.464805 0.087981 0.296 Uiso 1 1 calc R U . . .
H16C H 0.315568 0.531193 0.077971 0.296 Uiso 1 1 calc R U . . .
C169 C 0.44205(16) 0.6239(2) 0.24807(11) 0.0587(12) Uani 1 1 d . U . . .
C170 C 0.43043(16) 0.6761(2) 0.22054(11) 0.0593(12) Uani 1 1 d . U . . .
C171 C 0.46436(17) 0.7100(3) 0.21460(13) 0.0719(14) Uani 1 1 d . U . . .
H171 H 0.494403 0.698427 0.226926 0.086 Uiso 1 1 calc R U . . .
C172 C 0.45307(18) 0.7598(3) 0.19071(14) 0.0759(15) Uani 1 1 d . U . . .
H172 H 0.475859 0.781471 0.186371 0.091 Uiso 1 1 calc R U . . .
C173 C 0.40991(18) 0.7796(2) 0.17272(13) 0.0690(13) Uani 1 1 d . U . . .
C174 C 0.37690(18) 0.7453(2) 0.17832(13) 0.0670(13) Uani 1 1 d . U . . .
H174 H 0.346902 0.756720 0.165729 0.080 Uiso 1 1 calc R U . . .
C175 C 0.38729(16) 0.6944(2) 0.20213(12) 0.0579(11) Uani 1 1 d . U . . .
H175 H 0.364265 0.671897 0.205761 0.069 Uiso 1 1 calc R U . . .
C176 C 0.3991(2) 0.8368(3) 0.14867(15) 0.0802(15) Uani 1 1 d . U . . .
C177 C 0.4288(2) 0.8856(3) 0.15212(17) 0.0956(18) Uani 1 1 d . U . . .
H177 H 0.457896 0.882349 0.169465 0.115 Uiso 1 1 calc R U . . .
C178 C 0.4172(3) 0.9388(3) 0.13087(19) 0.1064(19) Uani 1 1 d . U . . .
H178 H 0.438582 0.970959 0.132665 0.128 Uiso 1 1 calc R U . . .
C179 C 0.3453(3) 0.9008(3) 0.10296(15) 0.0984(18) Uani 1 1 d . U . . .
H179 H 0.316206 0.906358 0.086055 0.118 Uiso 1 1 calc R U . . .
C180 C 0.3569(2) 0.8452(3) 0.12336(14) 0.0893(17) Uani 1 1 d . U . . .
H180 H 0.335478 0.812231 0.119945 0.107 Uiso 1 1 calc R U . . .
C181 C 0.3621(3) 1.0104(3) 0.08811(17) 0.1123(19) Uani 1 1 d . U . . .
H18A H 0.387974 1.030611 0.085597 0.135 Uiso 1 1 calc R U . . .
H18B H 0.339382 1.002591 0.064493 0.135 Uiso 1 1 calc R U . . .
C182 C 0.3442(3) 1.0556(3) 0.10756(16) 0.0924(16) Uani 1 1 d . U . . .
C183 C 0.3731(3) 1.0877(3) 0.13734(17) 0.1030(18) Uani 1 1 d . U . . .
H183 H 0.403999 1.080573 0.145079 0.124 Uiso 1 1 calc R U . . .
C184 C 0.3570(2) 1.1300(3) 0.15570(16) 0.0923(16) Uani 1 1 d . U . . .
H184 H 0.376953 1.152699 0.175402 0.111 Uiso 1 1 calc R U . . .
C185 C 0.3119(2) 1.1392(3) 0.14528(14) 0.0821(15) Uani 1 1 d . U . . .
C186 C 0.2840(2) 1.1067(3) 0.11555(14) 0.0873(16) Uani 1 1 d . U . . .
H186 H 0.253116 1.113875 0.107783 0.105 Uiso 1 1 calc R U . . .
C187 C 0.2991(3) 1.0645(3) 0.09676(16) 0.0923(17) Uani 1 1 d . U . . .
H187 H 0.278983 1.042250 0.076962 0.111 Uiso 1 1 calc R U . . .
C188 C 0.2959(2) 1.1790(3) 0.16634(13) 0.0826(15) Uani 1 1 d . U . . .
H18C H 0.264360 1.189343 0.153281 0.099 Uiso 1 1 calc R U . . .
H18D H 0.312617 1.220304 0.172314 0.099 Uiso 1 1 calc R U . . .
C189 C 0.33288(19) 1.1589(3) 0.23060(13) 0.0763(15) Uani 1 1 d . U . . .
H189 H 0.350433 1.196416 0.232491 0.092 Uiso 1 1 calc R U . . .
C190 C 0.33917(17) 1.1230(2) 0.25925(13) 0.0680(13) Uani 1 1 d . U . . .
H190 H 0.359999 1.136786 0.281281 0.082 Uiso 1 1 calc R U . . .
C191 C 0.38007(16) 0.9095(2) 0.40359(13) 0.0587(11) Uani 1 1 d . U . . .
C192 C 0.38884(17) 0.9056(2) 0.43929(13) 0.0602(12) Uani 1 1 d . U . . .
H192 H 0.365214 0.899827 0.446687 0.072 Uiso 1 1 calc R U . . .
C193 C 0.43134(16) 0.9101(2) 0.46365(13) 0.0592(11) Uani 1 1 d . U . . .
H193 H 0.436636 0.905996 0.487646 0.071 Uiso 1 1 calc R U . . .
C194 C 0.41576(17) 0.9191(2) 0.39400(14) 0.0663(13) Uani 1 1 d . U . . .
H194 H 0.410745 0.921862 0.370003 0.080 Uiso 1 1 calc R U . . .
C195 C 0.45865(17) 0.9246(2) 0.41902(13) 0.0644(12) Uani 1 1 d . U . . .
H195 H 0.482414 0.931274 0.411885 0.077 Uiso 1 1 calc R U . . .
C196 C 0.46688(16) 0.9205(2) 0.45405(13) 0.0597(11) Uani 1 1 d . U . . .
C197 C 0.51248(17) 0.9268(2) 0.47956(13) 0.0659(12) Uani 1 1 d . U . . .
C198 C 0.52801(18) 0.8959(2) 0.51245(13) 0.0702(13) Uani 1 1 d . U . . .
H198 H 0.508116 0.874002 0.520171 0.084 Uiso 1 1 calc R U . . .
C199 C 0.57241(18) 0.8981(3) 0.53317(14) 0.0698(13) Uani 1 1 d . U . . .
H199 H 0.582834 0.876075 0.554918 0.084 Uiso 1 1 calc R U . . .
C200 C 0.54372(16) 0.9635(2) 0.47158(13) 0.0644(12) Uani 1 1 d . U . . .
H200 H 0.534281 0.988275 0.450718 0.077 Uiso 1 1 calc R U . . .
C201 C 0.58633(17) 0.9637(2) 0.49303(13) 0.0638(12) Uani 1 1 d . U . . .
H201 H 0.606671 0.987805 0.486741 0.077 Uiso 1 1 calc R U . . .
C202 C 0.64939(16) 0.9246(2) 0.54378(13) 0.0686(13) Uani 1 1 d . U . . .
H20A H 0.655334 0.906198 0.567124 0.082 Uiso 1 1 calc R U . . .
H20B H 0.663305 0.967957 0.546808 0.082 Uiso 1 1 calc R U . . .
C203 C 0.66798(15) 0.8810(2) 0.52414(12) 0.0587(11) Uani 1 1 d . U . . .
C204 C 0.66507(16) 0.8135(2) 0.52554(12) 0.0617(12) Uani 1 1 d . U . . .
H204 H 0.653716 0.794753 0.541142 0.074 Uiso 1 1 calc R U . . .
C205 C 0.67811(16) 0.7734(2) 0.50504(12) 0.0617(12) Uani 1 1 d . U . . .
H205 H 0.676044 0.727662 0.506776 0.074 Uiso 1 1 calc R U . . .
C206 C 0.68644(16) 0.9065(2) 0.50201(12) 0.0615(12) Uani 1 1 d . U . . .
H206 H 0.690432 0.952048 0.501247 0.074 Uiso 1 1 calc R U . . .
C207 C 0.69890(15) 0.8663(2) 0.48132(12) 0.0589(12) Uani 1 1 d . U . . .
H207 H 0.711066 0.884907 0.466204 0.071 Uiso 1 1 calc R U . . .
C208 C 0.69444(14) 0.7999(2) 0.48161(11) 0.0530(11) Uani 1 1 d . U . . .
C209 C 0.70663(15) 0.7578(2) 0.45805(11) 0.0581(12) Uani 1 1 d . U . . .
H20C H 0.723335 0.719883 0.471232 0.070 Uiso 1 1 calc R U . . .
H20D H 0.726012 0.782287 0.449232 0.070 Uiso 1 1 calc R U . . .
C210 C 0.64002(19) 0.7790(2) 0.40622(13) 0.0852(18) Uani 1 1 d . U . . .
H210 H 0.646910 0.823836 0.410210 0.102 Uiso 1 1 calc R U . . .
C211 C 0.60326(19) 0.7608(2) 0.37867(13) 0.0841(18) Uani 1 1 d . U . . .
H211 H 0.584966 0.793238 0.363829 0.101 Uiso 1 1 calc R U . . .
C212 C 0.59180(17) 0.6971(2) 0.37166(12) 0.0648(13) Uani 1 1 d . U . . .
C213 C 0.65585(16) 0.6726(2) 0.42305(12) 0.0644(13) Uani 1 1 d . U . . .
H213 H 0.674327 0.641470 0.438833 0.077 Uiso 1 1 calc R U . . .
C214 C 0.61905(17) 0.6520(2) 0.39620(13) 0.0718(15) Uani 1 1 d . U . . .
H214 H 0.611610 0.607246 0.393903 0.086 Uiso 1 1 calc R U . . .
C215 C 0.55234(16) 0.6774(2) 0.34139(12) 0.0623(13) Uani 1 1 d . U . . .
C216 C 0.51794(17) 0.7204(2) 0.32575(13) 0.0702(14) Uani 1 1 d . U . . .
H216 H 0.518848 0.762232 0.335626 0.084 Uiso 1 1 calc R U . . .
C217 C 0.48239(17) 0.7032(2) 0.29602(12) 0.0657(13) Uani 1 1 d . U . . .
H217 H 0.459627 0.734000 0.285295 0.079 Uiso 1 1 calc R U . . .
C218 C 0.54860(16) 0.6153(2) 0.32740(12) 0.0624(13) Uani 1 1 d . U . . .
H218 H 0.570955 0.584217 0.338671 0.075 Uiso 1 1 calc R U . . .
C219 C 0.51311(16) 0.5977(2) 0.29745(12) 0.0640(13) Uani 1 1 d . U . . .
H219 H 0.512005 0.555480 0.287928 0.077 Uiso 1 1 calc R U . . .
C220 C 0.47910(16) 0.6413(2) 0.28128(11) 0.0587(12) Uani 1 1 d . U . . .
Cl8 Cl 0.21813(7) 0.92965(8) 0.53778(5) 0.1234(7) Uani 1 1 d . . . . .
Cl10 Cl 0.42648(7) 1.23866(11) 0.28946(7) 0.1515(9) Uani 1 1 d . . . . .
Cl1 Cl 0.75399(4) 0.60316(6) 0.49922(3) 0.0664(3) Uani 1 1 d . . . . .
Cl Cl 0.2376(2) 0.9459(3) 0.46545(17) 0.165(2) Uani 0.429(4) 1 d . U P B 2
Cl12 Cl 0.53394(10) 0.91700(14) 0.37457(10) 0.2035(15) Uani 1 1 d . . . . .
Cl6 Cl 0.32855(6) 1.18397(8) 0.38381(4) 0.0975(5) Uani 1 1 d . . . . .
Cl7 Cl 0.33968(12) 0.91537(12) 0.50595(9) 0.1933(14) Uani 1 1 d . . . . .
Cl2 Cl 0.47907(15) 1.1015(2) 0.13452(12) 0.2704(15) Uani 1 1 d . . . . .
Cl9 Cl 0.2589(2) 0.2834(3) 0.39642(17) 0.214(2) Uani 0.571(4) 1 d . U P B 1
Cl3 Cl 0.57225(8) 0.77880(14) 0.21249(9) 0.1977(14) Uani 1 1 d . . . . .
Cl11 Cl 0.27805(18) 0.9362(2) 0.45830(13) 0.1704(19) Uani 0.571(4) 1 d . U P B 1
Cl4 Cl 0.83443(6) 0.82403(7) 0.38328(4) 0.0903(5) Uani 1 1 d . . . . .
Cl5 Cl 0.41173(15) 0.5813(2) 0.07328(12) 0.2704(15) Uani 1 1 d . . . . .
Cl13 Cl 0.2585(3) 0.3364(5) 0.3682(3) 0.251(4) Uani 0.429(4) 1 d . U P B 2
O9 O 0.0633(3) 1.1390(6) 0.2637(2) 0.259(4) Uani 1 1 d D U . . .
H9 H 0.060247 1.141713 0.242723 0.389 Uiso 1 1 d R U . . .
C222 C 0.0215(3) 1.1324(8) 0.2657(3) 0.240(5) Uani 1 1 d D U . . .
H22A H -0.001134 1.125284 0.242278 0.360 Uiso 1 1 calc R U . . .
H22B H 0.014668 1.171965 0.275604 0.360 Uiso 1 1 calc R U . . .
H22C H 0.022072 1.095232 0.280554 0.360 Uiso 1 1 calc R U . . .
O10 O 0.9321(3) 0.8666(6) 0.2305(2) 0.262(4) Uani 1 1 d D U . . .
H10C H 0.933143 0.829501 0.239196 0.394 Uiso 1 1 d R U . . .
C221 C 0.9724(3) 0.8744(8) 0.2262(4) 0.240(6) Uani 1 1 d D U . . .
H22D H 0.976642 0.837746 0.212828 0.360 Uiso 1 1 calc R U . . .
H22E H 0.996855 0.876058 0.249049 0.360 Uiso 1 1 calc R U . . .
H22F H 0.971536 0.914930 0.213568 0.360 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 H1 119.3 . . ?
N9 C1 H1 119.3 . . ?
N9 C1 C2 121.5(6) . . ?
C19 O2 C17 116.5(7) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C100 N3 C103 121.8(5) . . ?
C102 N3 C100 120.0(5) . . ?
C102 N3 C103 118.2(5) . . ?
C2 C3 C4 115.7(5) . . ?
C2 C3 C6 122.2(6) . . ?
C4 C3 C6 122.0(5) . . ?
C85 O4 C84 118.6(5) . . ?
C29 N4 C30 120.0 . . ?
C29 N4 C32 102.8(5) . . ?
C29 N4 C34 121.2(3) . . ?
C30 N4 C34 118.8(3) . . ?
C32 N4 C34 116.4(5) . . ?
N4 C29 H29 120.0 . . ?
N4 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C31 120.0 . . ?
C28 C27 C24 116.7(3) . . ?
C28 C27 C33 97.9(5) . . ?
C31 C27 C24 123.1(3) . . ?
C33 C27 C24 118.8(5) . . ?
C27 C31 H31 120.0 . . ?
C30 C31 C27 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C30 H30 120.0 . . ?
C31 C30 N4 120.0 . . ?
C31 C30 H30 120.0 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.7 . . ?
N9 C5 C4 120.7(6) . . ?
N9 C5 H5 119.7 . . ?
C7 C6 C3 121.9(5) . . ?
C7 C6 C11 118.3(5) . . ?
C11 C6 C3 119.8(5) . . ?
C73 N7 C72 118.4(6) . . ?
C73 N7 C77 120.1(5) . . ?
C77 N7 C72 121.4(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C62 N8 C65 120.8(4) . . ?
C64 N8 C62 121.2(4) . . ?
C64 N8 C65 117.9(4) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(5) . . ?
C9 C8 H8 118.9 . . ?
C1 N9 C5 120.1(5) . . ?
C1 N9 C110 119.8(5) . . ?
C5 N9 C110 120.1(5) . . ?
C8 C9 C10 117.7(5) . . ?
C8 C9 C12 122.5(5) . . ?
C10 C9 C12 119.7(4) . . ?
C42 N10 C41 121.3(4) . . ?
C42 N10 C46 120.9(4) . . ?
C46 N10 C41 117.4(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C9 C12 C14 117.5(4) . . ?
C20 C12 C9 122.5(4) . . ?
C20 C12 C14 120.0(4) . . ?
C14 C13 H13 121.2 . . ?
C14 C13 C18 117.7(7) . . ?
C18 C13 H13 121.2 . . ?
C13 C14 C12 119.2(6) . . ?
C15 C14 C12 121.0(5) . . ?
C15 C14 C13 119.8(5) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 O2 114.9(7) . . ?
C16 C17 C18 120.6(6) . . ?
C18 C17 O2 124.5(7) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 122.5(4) . . ?
C12 C20 C82 123.2(4) . . ?
C82 C20 C21 114.3(4) . . ?
C22 C21 C20 121.1(4) . . ?
C26 C21 C20 120.5(4) . . ?
C26 C21 C22 118.4(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C27 119.2(4) . . ?
C25 C24 C27 122.4(4) . . ?
C25 C24 C23 118.2(5) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
N4 C32 H32 121.8 . . ?
C33 C32 N4 116.4(8) . . ?
C33 C32 H32 121.8 . . ?
C27 C33 H33 119.2 . . ?
C32 C33 C27 121.5(9) . . ?
C32 C33 H33 119.2 . . ?
N4 C34 H34A 108.8 . . ?
N4 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 N4 114.0(4) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 C40 115.8(5) . . ?
C40 C35 C34 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.9(5) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(5) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C41 119.6(5) . . ?
C39 C38 C37 120.3(5) . . ?
C39 C38 C41 120.0(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(5) . . ?
C39 C40 H40 119.0 . . ?
N10 C41 C38 108.3(4) . . ?
N10 C41 H41A 110.0 . . ?
N10 C41 H41B 110.0 . . ?
C38 C41 H41A 110.0 . . ?
C38 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
N10 C42 H42 119.3 . . ?
N10 C42 C43 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C47 122.1(5) . . ?
C45 C44 C43 116.1(5) . . ?
C45 C44 C47 121.7(5) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.0(5) . . ?
C46 C45 H45 119.0 . . ?
N10 C46 C45 119.3(5) . . ?
N10 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C44 124.3(5) . . ?
C48 C47 C52 118.6(5) . . ?
C52 C47 C44 117.1(5) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(5) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 118.1(5) . . ?
C49 C50 C53 121.9(5) . . ?
C51 C50 C53 119.8(5) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.8(5) . . ?
C52 C51 H51 119.1 . . ?
C47 C52 H52 120.1 . . ?
C51 C52 C47 119.8(5) . . ?
C51 C52 H52 120.1 . . ?
C50 C53 C54 114.4(4) . . ?
C91 C53 C50 124.9(4) . . ?
C91 C53 C54 120.5(4) . . ?
C55 C54 C53 123.0(4) . . ?
C59 C54 C53 119.0(4) . . ?
C59 C54 C55 117.8(4) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.8(5) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(4) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C60 120.1(4) . . ?
C58 C57 C56 118.5(4) . . ?
C58 C57 C60 121.3(4) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 C58 121.3(4) . . ?
C54 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C61 C60 C57 123.1(4) . . ?
C61 C60 C63 115.9(4) . . ?
C63 C60 C57 121.0(4) . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(5) . . ?
C62 C61 H61 119.4 . . ?
N8 C62 C61 119.2(5) . . ?
N8 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C60 C63 H63 119.4 . . ?
C64 C63 C60 121.2(5) . . ?
C64 C63 H63 119.4 . . ?
N8 C64 C63 121.2(5) . . ?
N8 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
N8 C65 H65A 110.2 . . ?
N8 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 N8 107.6(4) . . ?
C66 C65 H65A 110.2 . . ?
C66 C65 H65B 110.2 . . ?
C67 C66 C65 120.4(5) . . ?
C71 C66 C65 121.7(5) . . ?
C71 C66 C67 117.9(5) . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.2(5) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.6 . . ?
C67 C68 C69 118.7(6) . . ?
C69 C68 H68 120.6 . . ?
C68 C69 C72 117.1(6) . . ?
C70 C69 C68 119.9(5) . . ?
C70 C69 C72 122.9(6) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.7(5) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 H71 119.2 . . ?
C70 C71 C66 121.6(5) . . ?
C70 C71 H71 119.2 . . ?
N7 C72 C69 110.2(4) . . ?
N7 C72 H72A 109.6 . . ?
N7 C72 H72B 109.6 . . ?
C69 C72 H72A 109.6 . . ?
C69 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
N7 C73 H73 118.6 . . ?
N7 C73 C74 122.8(6) . . ?
C74 C73 H73 118.6 . . ?
C73 C74 H74 120.9 . . ?
C75 C74 C73 118.1(6) . . ?
C75 C74 H74 120.9 . . ?
C74 C75 C76 117.0(5) . . ?
C74 C75 C78 121.3(5) . . ?
C76 C75 C78 121.7(5) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(6) . . ?
C77 C76 H76 119.7 . . ?
N7 C77 C76 121.3(6) . . ?
N7 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C79 C78 C75 120.0(5) . . ?
C80 C78 C75 121.4(5) . . ?
C80 C78 C79 118.6(5) . . ?
C78 C79 H79 120.2 . . ?
C78 C79 C83 119.6(5) . . ?
C83 C79 H79 120.2 . . ?
C78 C80 H80 119.1 . . ?
C78 C80 C81 121.8(5) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 119.6 . . ?
C80 C81 C82 120.7(5) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 C20 119.4(5) . . ?
C83 C82 C20 122.4(4) . . ?
C83 C82 C81 118.0(4) . . ?
C79 C83 H83 119.3 . . ?
C82 C83 C79 121.4(5) . . ?
C82 C83 H83 119.3 . . ?
O4 C84 H84A 109.5 . . ?
O4 C84 H84B 109.5 . . ?
O4 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O4 C85 C86 122.6(6) . . ?
O4 C85 C90 118.7(5) . . ?
C90 C85 C86 118.7(5) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 C85 119.9(5) . . ?
C87 C86 H86 120.1 . . ?
C86 C87 H87 119.3 . . ?
C86 C87 C88 121.4(5) . . ?
C88 C87 H87 119.3 . . ?
C87 C88 C91 119.3(5) . . ?
C89 C88 C87 117.5(5) . . ?
C89 C88 C91 123.2(5) . . ?
C88 C89 H89 119.3 . . ?
C90 C89 C88 121.3(5) . . ?
C90 C89 H89 119.3 . . ?
C85 C90 H90 119.4 . . ?
C89 C90 C85 121.1(5) . . ?
C89 C90 H90 119.4 . . ?
C53 C91 C88 120.6(4) . . ?
C53 C91 C92 122.9(4) . . ?
C88 C91 C92 116.4(4) . . ?
C93 C92 C91 122.0(5) . . ?
C93 C92 C97 118.5(5) . . ?
C97 C92 C91 119.4(5) . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C94 120.4(5) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.3(5) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 C98 119.4(6) . . ?
C96 C95 C94 118.9(5) . . ?
C96 C95 C98 121.7(5) . . ?
C95 C96 H96 118.8 . . ?
C95 C96 C97 122.4(5) . . ?
C97 C96 H96 118.8 . . ?
C92 C97 C96 119.4(6) . . ?
C92 C97 H97 120.3 . . ?
C96 C97 H97 120.3 . . ?
C99 C98 C95 122.5(5) . . ?
C101 C98 C95 122.0(6) . . ?
C101 C98 C99 115.4(5) . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.4(6) . . ?
C100 C99 H99 119.8 . . ?
N3 C100 C99 121.3(5) . . ?
N3 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C98 C101 H101 119.1 . . ?
C98 C101 C102 121.8(7) . . ?
C102 C101 H101 119.1 . . ?
N3 C102 C101 120.9(6) . . ?
N3 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
N3 C103 H10A 109.1 . . ?
N3 C103 H10B 109.1 . . ?
H10A C103 H10B 107.8 . . ?
C104 C103 N3 112.5(5) . . ?
C104 C103 H10A 109.1 . . ?
C104 C103 H10B 109.1 . . ?
C105 C104 C103 123.5(6) . . ?
C105 C104 C109 117.7(7) . . ?
C109 C104 C103 118.8(6) . . ?
C104 C105 H105 119.0 . . ?
C106 C105 C104 122.0(6) . . ?
C106 C105 H105 119.0 . . ?
C105 C106 H106 119.2 . . ?
C105 C106 C107 121.7(6) . . ?
C107 C106 H106 119.2 . . ?
C106 C107 C110 121.8(6) . . ?
C108 C107 C106 116.5(7) . . ?
C108 C107 C110 121.7(6) . . ?
C107 C108 H108 117.9 . . ?
C107 C108 C109 124.3(6) . . ?
C109 C108 H108 117.9 . . ?
C104 C109 H109 121.1 . . ?
C108 C109 C104 117.8(6) . . ?
C108 C109 H109 121.1 . . ?
N9 C110 H11A 109.6 . . ?
N9 C110 H11B 109.6 . . ?
C107 C110 N9 110.2(5) . . ?
C107 C110 H11A 109.6 . . ?
C107 C110 H11B 109.6 . . ?
H11A C110 H11B 108.1 . . ?
C123 O1 C122 117.4(5) . . ?
C210 N1 C209 118.8(4) . . ?
C213 N1 C209 122.2(4) . . ?
C213 N1 C210 118.9(4) . . ?
C139 N2 C142 121.4(5) . . ?
C140 N2 C139 119.5(5) . . ?
C140 N2 C142 119.1(5) . . ?
C168 O3 C165 113.8(8) . . ?
C150 N5 C149 118.7(5) . . ?
C150 N5 C154 119.2(5) . . ?
C154 N5 C149 122.0(5) . . ?
C199 N6 C201 119.0(4) . . ?
C199 N6 C202 121.6(4) . . ?
C201 N6 C202 119.1(4) . . ?
C178 N11 C181 118.9(7) . . ?
C179 N11 C178 121.8(6) . . ?
C179 N11 C181 119.1(6) . . ?
C111 N12 C188 118.1(4) . . ?
C111 N12 C189 119.9(5) . . ?
C189 N12 C188 121.9(5) . . ?
N12 C111 H111 119.2 . . ?
N12 C111 C112 121.6(5) . . ?
C112 C111 H111 119.2 . . ?
C111 C112 H112 120.3 . . ?
C111 C112 C113 119.5(5) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 C116 120.2(4) . . ?
C190 C113 C112 117.4(5) . . ?
C190 C113 C116 122.2(4) . . ?
C117 C116 C113 119.7(4) . . ?
C121 C116 C113 121.1(4) . . ?
C121 C116 C117 119.2(4) . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 119.9(5) . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 119.3 . . ?
C117 C118 C119 121.3(5) . . ?
C119 C118 H118 119.3 . . ?
C118 C119 C130 119.1(4) . . ?
C120 C119 C118 118.5(4) . . ?
C120 C119 C130 122.2(4) . . ?
C119 C120 H120 120.0 . . ?
C119 C120 C121 120.0(4) . . ?
C121 C120 H120 120.0 . . ?
C116 C121 C120 121.0(4) . . ?
C116 C121 H121 119.5 . . ?
C120 C121 H121 119.5 . . ?
O1 C122 H12A 109.5 . . ?
O1 C122 H12B 109.5 . . ?
O1 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
O1 C123 C128 114.7(5) . . ?
C124 C123 O1 125.3(5) . . ?
C124 C123 C128 120.0(5) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 C123 120.5(5) . . ?
C125 C124 H124 119.7 . . ?
C124 C125 H125 119.0 . . ?
C124 C125 C126 122.0(5) . . ?
C126 C125 H125 119.0 . . ?
C125 C126 C129 120.5(5) . . ?
C127 C126 C125 117.2(5) . . ?
C127 C126 C129 122.3(5) . . ?
C126 C127 H127 119.3 . . ?
C126 C127 C128 121.3(5) . . ?
C128 C127 H127 119.3 . . ?
C123 C128 C127 118.9(5) . . ?
C123 C128 H128 120.5 . . ?
C127 C128 H128 120.5 . . ?
C130 C129 C126 119.6(4) . . ?
C130 C129 C131 124.4(5) . . ?
C131 C129 C126 115.9(4) . . ?
C119 C130 C191 114.6(4) . . ?
C129 C130 C119 121.3(4) . . ?
C129 C130 C191 124.0(4) . . ?
C132 C131 C129 122.9(5) . . ?
C132 C131 C136 117.7(5) . . ?
C136 C131 C129 119.4(5) . . ?
C131 C132 H132 118.7 . . ?
C131 C132 C133 122.6(6) . . ?
C133 C132 H132 118.7 . . ?
C132 C133 H133 120.1 . . ?
C134 C133 C132 119.8(6) . . ?
C134 C133 H133 120.1 . . ?
C133 C134 C135 119.4(5) . . ?
C133 C134 C137 122.3(6) . . ?
C135 C134 C137 118.3(6) . . ?
C134 C135 H135 119.8 . . ?
C134 C135 C136 120.3(6) . . ?
C136 C135 H135 119.8 . . ?
C131 C136 H136 119.9 . . ?
C135 C136 C131 120.2(6) . . ?
C135 C136 H136 119.9 . . ?
C138 C137 C134 122.0(5) . . ?
C141 C137 C134 120.8(5) . . ?
C141 C137 C138 117.2(5) . . ?
C137 C138 H138 119.8 . . ?
C139 C138 C137 120.3(6) . . ?
C139 C138 H138 119.8 . . ?
N2 C139 C138 121.4(6) . . ?
N2 C139 H139 119.3 . . ?
C138 C139 H139 119.3 . . ?
N2 C140 H140 119.0 . . ?
N2 C140 C141 122.1(6) . . ?
C141 C140 H140 119.0 . . ?
C137 C141 C140 119.3(6) . . ?
C137 C141 H141 120.3 . . ?
C140 C141 H141 120.3 . . ?
N2 C142 H14A 109.8 . . ?
N2 C142 H14B 109.8 . . ?
N2 C142 C143 109.4(5) . . ?
H14A C142 H14B 108.2 . . ?
C143 C142 H14A 109.8 . . ?
C143 C142 H14B 109.8 . . ?
C144 C143 C142 120.7(6) . . ?
C147 C143 C142 122.4(6) . . ?
C147 C143 C144 116.9(7) . . ?
C143 C144 H144 119.4 . . ?
C145 C144 C143 121.3(7) . . ?
C145 C144 H144 119.4 . . ?
C144 C145 H145 119.5 . . ?
C144 C145 C146 120.9(6) . . ?
C146 C145 H145 119.5 . . ?
C145 C146 C149 120.6(6) . . ?
C148 C146 C145 117.1(7) . . ?
C148 C146 C149 122.3(7) . . ?
C143 C147 H147 119.1 . . ?
C143 C147 C148 121.8(6) . . ?
C148 C147 H147 119.1 . . ?
C146 C148 H148 119.1 . . ?
C147 C148 C146 121.7(7) . . ?
C147 C148 H148 119.1 . . ?
N5 C149 H14C 109.3 . . ?
N5 C149 H14D 109.3 . . ?
C146 C149 N5 111.8(5) . . ?
C146 C149 H14C 109.3 . . ?
C146 C149 H14D 109.3 . . ?
H14C C149 H14D 107.9 . . ?
N5 C150 H150 119.2 . . ?
N5 C150 C151 121.5(7) . . ?
C151 C150 H150 119.2 . . ?
C150 C151 H151 120.0 . . ?
C150 C151 C152 120.1(6) . . ?
C152 C151 H151 120.0 . . ?
C151 C152 C155 120.7(5) . . ?
C153 C152 C151 115.4(5) . . ?
C153 C152 C155 123.8(5) . . ?
C152 C153 H153 119.8 . . ?
C154 C153 C152 120.3(6) . . ?
C154 C153 H153 119.8 . . ?
N5 C154 C153 123.1(5) . . ?
N5 C154 H154 118.4 . . ?
C153 C154 H154 118.4 . . ?
C156 C155 C152 120.0(5) . . ?
C160 C155 C152 120.2(5) . . ?
C160 C155 C156 119.8(5) . . ?
C155 C156 H156 120.3 . . ?
C157 C156 C155 119.3(6) . . ?
C157 C156 H156 120.3 . . ?
C156 C157 H157 119.2 . . ?
C158 C157 C156 121.5(5) . . ?
C158 C157 H157 119.2 . . ?
C157 C158 C159 118.4(5) . . ?
C157 C158 C161 120.3(4) . . ?
C159 C158 C161 121.3(5) . . ?
C158 C159 H159 119.3 . . ?
C158 C159 C160 121.3(5) . . ?
C160 C159 H159 119.3 . . ?
C155 C160 C159 119.6(5) . . ?
C155 C160 H160 120.2 . . ?
C159 C160 H160 120.2 . . ?
C162 C161 C158 115.0(4) . . ?
C169 C161 C158 121.7(4) . . ?
C169 C161 C162 123.2(4) . . ?
C163 C162 C161 122.6(6) . . ?
C163 C162 C167 116.3(5) . . ?
C167 C162 C161 121.1(5) . . ?
C162 C163 H163 118.8 . . ?
C162 C163 C164 122.3(7) . . ?
C164 C163 H163 118.8 . . ?
C163 C164 H164 121.0 . . ?
C165 C164 C163 118.0(7) . . ?
C165 C164 H164 121.0 . . ?
C164 C165 O3 112.3(8) . . ?
C164 C165 C166 122.7(7) . . ?
C166 C165 O3 125.0(9) . . ?
C165 C166 H166 120.8 . . ?
C165 C166 C167 118.3(8) . . ?
C167 C166 H166 120.8 . . ?
C162 C167 H167 118.8 . . ?
C166 C167 C162 122.4(7) . . ?
C166 C167 H167 118.8 . . ?
O3 C168 H16A 109.5 . . ?
O3 C168 H16B 109.5 . . ?
O3 C168 H16C 109.5 . . ?
H16A C168 H16B 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
C161 C169 C170 122.8(4) . . ?
C161 C169 C220 123.1(4) . . ?
C220 C169 C170 114.0(4) . . ?
C171 C170 C169 120.0(4) . . ?
C175 C170 C169 121.2(5) . . ?
C175 C170 C171 118.7(4) . . ?
C170 C171 H171 120.5 . . ?
C172 C171 C170 119.0(5) . . ?
C172 C171 H171 120.5 . . ?
C171 C172 H172 118.6 . . ?
C171 C172 C173 122.8(5) . . ?
C173 C172 H172 118.6 . . ?
C172 C173 C174 117.6(5) . . ?
C172 C173 C176 121.3(5) . . ?
C174 C173 C176 121.0(5) . . ?
C173 C174 H174 119.6 . . ?
C175 C174 C173 120.8(5) . . ?
C175 C174 H174 119.6 . . ?
C170 C175 C174 121.1(5) . . ?
C170 C175 H175 119.5 . . ?
C174 C175 H175 119.5 . . ?
C177 C176 C173 122.2(6) . . ?
C177 C176 C180 116.7(5) . . ?
C180 C176 C173 120.9(6) . . ?
C176 C177 H177 119.6 . . ?
C178 C177 C176 120.7(7) . . ?
C178 C177 H177 119.6 . . ?
N11 C178 C177 120.5(7) . . ?
N11 C178 H178 119.7 . . ?
C177 C178 H178 119.7 . . ?
N11 C179 H179 120.7 . . ?
N11 C179 C180 118.7(7) . . ?
C180 C179 H179 120.7 . . ?
C176 C180 H180 119.2 . . ?
C179 C180 C176 121.5(6) . . ?
C179 C180 H180 119.2 . . ?
N11 C181 H18A 109.6 . . ?
N11 C181 H18B 109.6 . . ?
H18A C181 H18B 108.1 . . ?
C182 C181 N11 110.4(5) . . ?
C182 C181 H18A 109.6 . . ?
C182 C181 H18B 109.6 . . ?
C183 C182 C181 119.7(7) . . ?
C187 C182 C181 120.4(7) . . ?
C187 C182 C183 119.9(7) . . ?
C182 C183 H183 119.8 . . ?
C184 C183 C182 120.5(7) . . ?
C184 C183 H183 119.8 . . ?
C183 C184 H184 119.9 . . ?
C185 C184 C183 120.2(7) . . ?
C185 C184 H184 119.9 . . ?
C184 C185 C186 117.9(6) . . ?
C184 C185 C188 119.2(6) . . ?
C186 C185 C188 122.8(6) . . ?
C185 C186 H186 118.5 . . ?
C187 C186 C185 123.1(7) . . ?
C187 C186 H186 118.5 . . ?
C182 C187 C186 118.4(7) . . ?
C182 C187 H187 120.8 . . ?
C186 C187 H187 120.8 . . ?
N12 C188 H18C 110.0 . . ?
N12 C188 H18D 110.0 . . ?
C185 C188 N12 108.4(5) . . ?
C185 C188 H18C 110.0 . . ?
C185 C188 H18D 110.0 . . ?
H18C C188 H18D 108.4 . . ?
N12 C189 H189 119.6 . . ?
C190 C189 N12 120.8(5) . . ?
C190 C189 H189 119.6 . . ?
C113 C190 H190 119.7 . . ?
C189 C190 C113 120.6(5) . . ?
C189 C190 H190 119.7 . . ?
C192 C191 C130 123.5(5) . . ?
C194 C191 C130 118.7(4) . . ?
C194 C191 C192 117.7(5) . . ?
C191 C192 H192 119.7 . . ?
C193 C192 C191 120.5(5) . . ?
C193 C192 H192 119.7 . . ?
C192 C193 H193 119.1 . . ?
C192 C193 C196 121.7(5) . . ?
C196 C193 H193 119.1 . . ?
C191 C194 H194 119.4 . . ?
C195 C194 C191 121.2(5) . . ?
C195 C194 H194 119.4 . . ?
C194 C195 H195 119.7 . . ?
C196 C195 C194 120.6(5) . . ?
C196 C195 H195 119.7 . . ?
C193 C196 C197 122.8(5) . . ?
C195 C196 C193 118.3(5) . . ?
C195 C196 C197 118.9(5) . . ?
C198 C197 C196 122.8(5) . . ?
C198 C197 C200 116.5(5) . . ?
C200 C197 C196 120.6(4) . . ?
C197 C198 H198 120.4 . . ?
C199 C198 C197 119.1(5) . . ?
C199 C198 H198 120.4 . . ?
N6 C199 C198 122.4(5) . . ?
N6 C199 H199 118.8 . . ?
C198 C199 H199 118.8 . . ?
C197 C200 H200 119.6 . . ?
C201 C200 C197 120.9(5) . . ?
C201 C200 H200 119.6 . . ?
N6 C201 H201 119.1 . . ?
C200 C201 N6 121.8(5) . . ?
C200 C201 H201 119.1 . . ?
N6 C202 H20A 110.0 . . ?
N6 C202 H20B 110.0 . . ?
N6 C202 C203 108.3(4) . . ?
H20A C202 H20B 108.4 . . ?
C203 C202 H20A 110.0 . . ?
C203 C202 H20B 110.0 . . ?
C204 C203 C202 121.6(5) . . ?
C206 C203 C202 121.0(4) . . ?
C206 C203 C204 117.3(5) . . ?
C203 C204 H204 119.0 . . ?
C205 C204 C203 122.0(5) . . ?
C205 C204 H204 119.0 . . ?
C204 C205 H205 120.0 . . ?
C204 C205 C208 120.0(4) . . ?
C208 C205 H205 120.0 . . ?
C203 C206 H206 119.8 . . ?
C207 C206 C203 120.4(5) . . ?
C207 C206 H206 119.8 . . ?
C206 C207 H207 118.8 . . ?
C206 C207 C208 122.4(5) . . ?
C208 C207 H207 118.8 . . ?
C205 C208 C209 120.9(4) . . ?
C207 C208 C205 117.8(5) . . ?
C207 C208 C209 121.3(4) . . ?
N1 C209 H20C 109.3 . . ?
N1 C209 H20D 109.3 . . ?
C208 C209 N1 111.5(4) . . ?
C208 C209 H20C 109.3 . . ?
C208 C209 H20D 109.3 . . ?
H20C C209 H20D 108.0 . . ?
N1 C210 H210 119.4 . . ?
N1 C210 C211 121.2(5) . . ?
C211 C210 H210 119.4 . . ?
C210 C211 H211 119.0 . . ?
C210 C211 C212 121.9(4) . . ?
C212 C211 H211 119.0 . . ?
C211 C212 C214 115.6(4) . . ?
C211 C212 C215 121.7(4) . . ?
C214 C212 C215 122.6(4) . . ?
N1 C213 H213 119.0 . . ?
N1 C213 C214 122.1(4) . . ?
C214 C213 H213 119.0 . . ?
C212 C214 H214 119.9 . . ?
C213 C214 C212 120.2(4) . . ?
C213 C214 H214 119.9 . . ?
C216 C215 C212 121.0(4) . . ?
C216 C215 C218 117.9(4) . . ?
C218 C215 C212 121.1(4) . . ?
C215 C216 H216 119.6 . . ?
C217 C216 C215 120.7(4) . . ?
C217 C216 H216 119.6 . . ?
C216 C217 H217 119.3 . . ?
C216 C217 C220 121.4(4) . . ?
C220 C217 H217 119.3 . . ?
C215 C218 H218 119.2 . . ?
C219 C218 C215 121.6(4) . . ?
C219 C218 H218 119.2 . . ?
C218 C219 H219 119.9 . . ?
C218 C219 C220 120.3(4) . . ?
C220 C219 H219 119.9 . . ?
C217 C220 C169 121.5(4) . . ?
C219 C220 C169 120.5(4) . . ?
C219 C220 C217 117.8(4) . . ?
C222 O9 H9 110.0 . . ?
O9 C222 H22A 109.5 . . ?
O9 C222 H22B 109.5 . . ?
O9 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 O10 H10C 105.9 . . ?
O10 C221 H22D 109.5 . . ?
O10 C221 H22E 109.5 . . ?
O10 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.376(8) . ?
C1 N9 1.320(7) . ?
O2 C17 1.409(7) . ?
O2 C19 1.335(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(8) . ?
N3 C100 1.311(7) . ?
N3 C102 1.298(7) . ?
N3 C103 1.504(6) . ?
C3 C4 1.395(8) . ?
C3 C6 1.483(7) . ?
O4 C84 1.447(9) . ?
O4 C85 1.347(6) . ?
N4 C29 1.3900 . ?
N4 C30 1.3900 . ?
N4 C32 1.400(8) . ?
N4 C34 1.497(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 C31 1.3900 . ?
C27 C24 1.486(5) . ?
C27 C33 1.449(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.371(8) . ?
C5 H5 0.9500 . ?
C5 N9 1.337(7) . ?
C6 C7 1.389(7) . ?
C6 C11 1.415(7) . ?
N7 C72 1.495(6) . ?
N7 C73 1.299(8) . ?
N7 C77 1.320(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.349(7) . ?
N8 C62 1.339(6) . ?
N8 C64 1.322(6) . ?
N8 C65 1.500(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(7) . ?
N9 C110 1.511(7) . ?
C9 C10 1.394(7) . ?
C9 C12 1.496(7) . ?
N10 C41 1.494(6) . ?
N10 C42 1.322(6) . ?
N10 C46 1.361(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(7) . ?
C11 H11 0.9500 . ?
C12 C14 1.523(7) . ?
C12 C20 1.353(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(8) . ?
C13 C18 1.446(8) . ?
C14 C15 1.374(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.328(9) . ?
C17 C18 1.362(10) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.503(6) . ?
C20 C82 1.497(6) . ?
C21 C22 1.399(6) . ?
C21 C26 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(7) . ?
C24 C25 1.386(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(6) . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.397(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.473(7) . ?
C35 C36 1.390(7) . ?
C35 C40 1.422(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(6) . ?
C38 C39 1.359(7) . ?
C38 C41 1.524(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.345(7) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.360(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.433(7) . ?
C44 C45 1.364(7) . ?
C44 C47 1.468(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.400(7) . ?
C47 C52 1.399(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(7) . ?
C50 C51 1.406(7) . ?
C50 C53 1.477(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.491(6) . ?
C53 C91 1.359(7) . ?
C54 C55 1.389(6) . ?
C54 C59 1.386(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.417(6) . ?
C57 C58 1.376(6) . ?
C57 C60 1.472(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(6) . ?
C60 C63 1.399(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.348(7) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.495(7) . ?
C66 C67 1.390(7) . ?
C66 C71 1.388(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.406(7) . ?
C69 C70 1.361(8) . ?
C69 C72 1.511(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(7) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73 0.9500 . ?
C73 C74 1.399(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.389(7) . ?
C75 C76 1.392(7) . ?
C75 C78 1.511(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.365(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.381(7) . ?
C78 C80 1.364(7) . ?
C79 H79 0.9500 . ?
C79 C83 1.406(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.377(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.381(6) . ?
C82 C83 1.370(7) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.396(7) . ?
C85 C90 1.394(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.402(7) . ?
C88 C89 1.396(7) . ?
C88 C91 1.481(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.357(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.494(6) . ?
C92 C93 1.377(7) . ?
C92 C97 1.382(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.410(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.364(7) . ?
C95 C96 1.344(7) . ?
C95 C98 1.488(7) . ?
C96 H96 0.9500 . ?
C96 C97 1.393(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.383(8) . ?
C98 C101 1.358(8) . ?
C99 H99 0.9500 . ?
C99 C100 1.394(7) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.392(8) . ?
C102 H102 0.9500 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.448(8) . ?
C104 C105 1.385(8) . ?
C104 C109 1.422(8) . ?
C105 H105 0.9500 . ?
C105 C106 1.331(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.399(8) . ?
C107 C108 1.356(8) . ?
C107 C110 1.482(9) . ?
C108 H108 0.9500 . ?
C108 C109 1.368(8) . ?
C109 H109 0.9500 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
O1 C122 1.460(8) . ?
O1 C123 1.376(6) . ?
N1 C209 1.494(5) . ?
N1 C210 1.343(5) . ?
N1 C213 1.326(6) . ?
N2 C139 1.330(7) . ?
N2 C140 1.311(7) . ?
N2 C142 1.483(7) . ?
O3 C165 1.410(7) . ?
O3 C168 1.404(8) . ?
N5 C149 1.539(7) . ?
N5 C150 1.304(7) . ?
N5 C154 1.307(7) . ?
N6 C199 1.340(6) . ?
N6 C201 1.366(6) . ?
N6 C202 1.476(6) . ?
N11 C178 1.341(9) . ?
N11 C179 1.322(8) . ?
N11 C181 1.530(7) . ?
N12 C111 1.314(6) . ?
N12 C188 1.513(6) . ?
N12 C189 1.354(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.364(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.398(6) . ?
C113 C116 1.488(6) . ?
C113 C190 1.371(6) . ?
C116 C117 1.391(6) . ?
C116 C121 1.375(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.387(6) . ?
C118 H118 0.9500 . ?
C118 C119 1.398(6) . ?
C119 C120 1.386(6) . ?
C119 C130 1.483(6) . ?
C120 H120 0.9500 . ?
C120 C121 1.406(6) . ?
C121 H121 0.9500 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 C124 1.373(7) . ?
C123 C128 1.380(8) . ?
C124 H124 0.9500 . ?
C124 C125 1.350(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.395(7) . ?
C126 C127 1.382(7) . ?
C126 C129 1.495(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.401(7) . ?
C128 H128 0.9500 . ?
C129 C130 1.362(6) . ?
C129 C131 1.484(7) . ?
C130 C191 1.486(7) . ?
C131 C132 1.359(7) . ?
C131 C136 1.388(7) . ?
C132 H132 0.9500 . ?
C132 C133 1.380(7) . ?
C133 H133 0.9500 . ?
C133 C134 1.351(8) . ?
C134 C135 1.385(8) . ?
C134 C137 1.518(7) . ?
C135 H135 0.9500 . ?
C135 C136 1.387(7) . ?
C136 H136 0.9500 . ?
C137 C138 1.392(7) . ?
C137 C141 1.367(8) . ?
C138 H138 0.9500 . ?
C138 C139 1.358(7) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C140 C141 1.388(8) . ?
C141 H141 0.9500 . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C142 C143 1.490(9) . ?
C143 C144 1.429(8) . ?
C143 C147 1.362(9) . ?
C144 H144 0.9500 . ?
C144 C145 1.337(9) . ?
C145 H145 0.9500 . ?
C145 C146 1.416(9) . ?
C146 C148 1.377(8) . ?
C146 C149 1.453(9) . ?
C147 H147 0.9500 . ?
C147 C148 1.365(9) . ?
C148 H148 0.9500 . ?
C149 H14C 0.9900 . ?
C149 H14D 0.9900 . ?
C150 H150 0.9500 . ?
C150 C151 1.378(8) . ?
C151 H151 0.9500 . ?
C151 C152 1.399(8) . ?
C152 C153 1.382(7) . ?
C152 C155 1.486(7) . ?
C153 H153 0.9500 . ?
C153 C154 1.352(8) . ?
C154 H154 0.9500 . ?
C155 C156 1.409(7) . ?
C155 C160 1.366(7) . ?
C156 H156 0.9500 . ?
C156 C157 1.389(7) . ?
C157 H157 0.9500 . ?
C157 C158 1.370(7) . ?
C158 C159 1.388(7) . ?
C158 C161 1.516(6) . ?
C159 H159 0.9500 . ?
C159 C160 1.400(7) . ?
C160 H160 0.9500 . ?
C161 C162 1.498(6) . ?
C161 C169 1.333(6) . ?
C162 C163 1.377(8) . ?
C162 C167 1.390(8) . ?
C163 H163 0.9500 . ?
C163 C164 1.408(8) . ?
C164 H164 0.9500 . ?
C164 C165 1.339(11) . ?
C165 C166 1.367(11) . ?
C166 H166 0.9500 . ?
C166 C167 1.379(7) . ?
C167 H167 0.9500 . ?
C168 H16A 0.9800 . ?
C168 H16B 0.9800 . ?
C168 H16C 0.9800 . ?
C169 C170 1.509(6) . ?
C169 C220 1.489(6) . ?
C170 C171 1.420(7) . ?
C170 C175 1.378(6) . ?
C171 H171 0.9500 . ?
C171 C172 1.376(7) . ?
C172 H172 0.9500 . ?
C172 C173 1.385(7) . ?
C173 C174 1.391(7) . ?
C173 C176 1.497(7) . ?
C174 H174 0.9500 . ?
C174 C175 1.392(6) . ?
C175 H175 0.9500 . ?
C176 C177 1.372(8) . ?
C176 C180 1.389(8) . ?
C177 H177 0.9500 . ?
C177 C178 1.366(8) . ?
C178 H178 0.9500 . ?
C179 H179 0.9500 . ?
C179 C180 1.388(7) . ?
C180 H180 0.9500 . ?
C181 H18A 0.9900 . ?
C181 H18B 0.9900 . ?
C181 C182 1.499(9) . ?
C182 C183 1.401(9) . ?
C182 C187 1.386(9) . ?
C183 H183 0.9500 . ?
C183 C184 1.396(9) . ?
C184 H184 0.9500 . ?
C184 C185 1.388(8) . ?
C185 C186 1.392(8) . ?
C185 C188 1.444(8) . ?
C186 H186 0.9500 . ?
C186 C187 1.386(8) . ?
C187 H187 0.9500 . ?
C188 H18C 0.9900 . ?
C188 H18D 0.9900 . ?
C189 H189 0.9500 . ?
C189 C190 1.350(7) . ?
C190 H190 0.9500 . ?
C191 C192 1.403(6) . ?
C191 C194 1.396(7) . ?
C192 H192 0.9500 . ?
C192 C193 1.374(6) . ?
C193 H193 0.9500 . ?
C193 C196 1.394(7) . ?
C194 H194 0.9500 . ?
C194 C195 1.395(7) . ?
C195 H195 0.9500 . ?
C195 C196 1.380(7) . ?
C196 C197 1.469(7) . ?
C197 C198 1.414(7) . ?
C197 C200 1.417(7) . ?
C198 H198 0.9500 . ?
C198 C199 1.379(7) . ?
C199 H199 0.9500 . ?
C200 H200 0.9500 . ?
C200 C201 1.337(6) . ?
C201 H201 0.9500 . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C202 C203 1.498(7) . ?
C203 C204 1.397(6) . ?
C203 C206 1.391(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.373(7) . ?
C205 H205 0.9500 . ?
C205 C208 1.397(6) . ?
C206 H206 0.9500 . ?
C206 C207 1.369(7) . ?
C207 H207 0.9500 . ?
C207 C208 1.375(6) . ?
C208 C209 1.479(7) . ?
C209 H20C 0.9900 . ?
C209 H20D 0.9900 . ?
C210 H210 0.9500 . ?
C210 C211 1.357(6) . ?
C211 H211 0.9500 . ?
C211 C212 1.365(6) . ?
C212 C214 1.412(6) . ?
C212 C215 1.471(6) . ?
C213 H213 0.9500 . ?
C213 C214 1.357(6) . ?
C214 H214 0.9500 . ?
C215 C216 1.385(6) . ?
C215 C218 1.392(6) . ?
C216 H216 0.9500 . ?
C216 C217 1.378(6) . ?
C217 H217 0.9500 . ?
C217 C220 1.401(6) . ?
C218 H218 0.9500 . ?
C218 C219 1.385(6) . ?
C219 H219 0.9500 . ?
C219 C220 1.389(6) . ?
O9 H9 0.8403 . ?
O9 C222 1.4198(10) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
O10 H10C 0.8396 . ?
O10 C221 1.4199(10) . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
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
C1 C2 C3 C4 -1.0(10) . . . . ?
C1 C2 C3 C6 175.6(6) . . . . ?
C1 N9 C110 C107 131.2(6) . . . . ?
O2 C17 C18 C13 -179.8(5) . . . . ?
C2 C1 N9 C5 0.9(10) . . . . ?
C2 C1 N9 C110 179.7(6) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C2 C3 C6 C7 34.2(9) . . . . ?
C2 C3 C6 C11 -142.7(6) . . . . ?
N3 C103 C104 C105 -109.6(6) . . . . ?
N3 C103 C104 C109 68.2(6) . . . . ?
C3 C4 C5 N9 1.3(10) . . . . ?
C3 C6 C7 C8 -177.1(5) . . . . ?
C3 C6 C11 C10 176.7(5) . . . . ?
O4 C85 C86 C87 -179.9(5) . . . . ?
O4 C85 C90 C89 178.7(5) . . . . ?
N4 C29 C28 C27 0.0 . . . . ?
N4 C32 C33 C27 -5.9(17) . . . . ?
N4 C34 C35 C36 -83.2(5) . . . . ?
N4 C34 C35 C40 97.8(5) . . . . ?
C29 N4 C30 C31 0.0 . . . . ?
C29 N4 C32 C33 -43.4(12) . . . . ?
C29 N4 C34 C35 -18.9(6) . . . . ?
C29 C28 C27 C31 0.0 . . . . ?
C29 C28 C27 C24 -174.7(5) . . . . ?
C29 C28 C27 C33 -46.8(5) . . . . ?
C28 C27 C31 C30 0.0 . . . . ?
C28 C27 C24 C23 163.8(5) . . . . ?
C28 C27 C24 C25 -21.1(8) . . . . ?
C28 C27 C33 C32 50.7(12) . . . . ?
C27 C31 C30 N4 0.0 . . . . ?
C27 C24 C25 C26 -176.6(6) . . . . ?
C31 C27 C24 C23 -10.7(8) . . . . ?
C31 C27 C24 C25 164.4(5) . . . . ?
C30 N4 C29 C28 0.0 . . . . ?
C30 N4 C34 C35 161.4(4) . . . . ?
C4 C3 C6 C7 -149.4(6) . . . . ?
C4 C3 C6 C11 33.8(9) . . . . ?
C4 C5 N9 C1 -1.8(10) . . . . ?
C4 C5 N9 C110 179.4(6) . . . . ?
C5 N9 C110 C107 -50.0(8) . . . . ?
C6 C3 C4 C5 -176.5(6) . . . . ?
C6 C7 C8 C9 -0.3(9) . . . . ?
N7 C73 C74 C75 -1.8(9) . . . . ?
C7 C6 C11 C10 -0.3(8) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C7 C8 C9 C12 176.0(5) . . . . ?
N8 C65 C66 C67 66.9(6) . . . . ?
N8 C65 C66 C71 -110.3(5) . . . . ?
C8 C9 C10 C11 -1.7(8) . . . . ?
C8 C9 C12 C14 -41.4(8) . . . . ?
C8 C9 C12 C20 140.2(6) . . . . ?
N9 C1 C2 C3 0.5(11) . . . . ?
C9 C10 C11 C6 1.2(9) . . . . ?
C9 C12 C14 C13 -43.1(7) . . . . ?
C9 C12 C14 C15 137.5(5) . . . . ?
C9 C12 C20 C21 -16.8(8) . . . . ?
C9 C12 C20 C82 163.6(5) . . . . ?
N10 C42 C43 C44 -1.4(9) . . . . ?
C10 C9 C12 C14 133.4(5) . . . . ?
C10 C9 C12 C20 -45.0(8) . . . . ?
C11 C6 C7 C8 -0.2(9) . . . . ?
C12 C9 C10 C11 -176.6(5) . . . . ?
C12 C14 C15 C16 177.1(5) . . . . ?
C12 C20 C21 C22 -47.2(8) . . . . ?
C12 C20 C21 C26 136.0(6) . . . . ?
C12 C20 C82 C81 -48.4(7) . . . . ?
C12 C20 C82 C83 137.3(6) . . . . ?
C13 C14 C15 C16 -2.2(8) . . . . ?
C14 C12 C20 C21 164.8(5) . . . . ?
C14 C12 C20 C82 -14.8(8) . . . . ?
C14 C13 C18 C17 -1.1(9) . . . . ?
C14 C15 C16 C17 1.7(9) . . . . ?
C15 C16 C17 O2 179.5(5) . . . . ?
C15 C16 C17 C18 -0.8(10) . . . . ?
C16 C17 C18 C13 0.6(10) . . . . ?
C18 C13 C14 C12 -177.4(5) . . . . ?
C18 C13 C14 C15 1.9(8) . . . . ?
C19 O2 C17 C16 171.7(7) . . . . ?
C19 O2 C17 C18 -7.9(10) . . . . ?
C20 C12 C14 C13 135.3(6) . . . . ?
C20 C12 C14 C15 -44.0(7) . . . . ?
C20 C21 C22 C23 -176.8(6) . . . . ?
C20 C21 C26 C25 175.9(6) . . . . ?
C20 C82 C83 C79 175.6(5) . . . . ?
C21 C20 C82 C81 132.0(5) . . . . ?
C21 C20 C82 C83 -42.3(7) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C22 C21 C26 C25 -1.0(9) . . . . ?
C22 C23 C24 C27 175.8(6) . . . . ?
C22 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C26 -1.5(10) . . . . ?
C24 C27 C31 C30 174.4(5) . . . . ?
C24 C27 C33 C32 177.2(10) . . . . ?
C24 C25 C26 C21 1.7(10) . . . . ?
C26 C21 C22 C23 0.1(9) . . . . ?
C32 N4 C29 C28 48.2(5) . . . . ?
C32 N4 C34 C35 107.2(7) . . . . ?
C33 C27 C24 C23 46.9(10) . . . . ?
C33 C27 C24 C25 -138.0(8) . . . . ?
C34 N4 C29 C28 -179.8(4) . . . . ?
C34 N4 C30 C31 179.8(4) . . . . ?
C34 N4 C32 C33 -178.2(9) . . . . ?
C34 C35 C36 C37 179.1(4) . . . . ?
C34 C35 C40 C39 -178.9(4) . . . . ?
C35 C36 C37 C38 -0.8(7) . . . . ?
C36 C35 C40 C39 2.1(6) . . . . ?
C36 C37 C38 C39 3.2(7) . . . . ?
C36 C37 C38 C41 -173.6(4) . . . . ?
C37 C38 C39 C40 -3.0(7) . . . . ?
C37 C38 C41 N10 80.5(5) . . . . ?
C38 C39 C40 C35 0.3(7) . . . . ?
C39 C38 C41 N10 -96.4(5) . . . . ?
C40 C35 C36 C37 -1.8(6) . . . . ?
C41 N10 C42 C43 168.9(5) . . . . ?
C41 N10 C46 C45 -169.5(5) . . . . ?
C41 C38 C39 C40 173.9(4) . . . . ?
C42 N10 C41 C38 -100.5(5) . . . . ?
C42 N10 C46 C45 3.1(8) . . . . ?
C42 C43 C44 C45 6.3(8) . . . . ?
C42 C43 C44 C47 -172.0(5) . . . . ?
C43 C44 C45 C46 -6.6(8) . . . . ?
C43 C44 C47 C48 -30.6(8) . . . . ?
C43 C44 C47 C52 148.4(5) . . . . ?
C44 C45 C46 N10 2.2(8) . . . . ?
C44 C47 C48 C49 -179.7(5) . . . . ?
C44 C47 C52 C51 -179.4(5) . . . . ?
C45 C44 C47 C48 151.2(5) . . . . ?
C45 C44 C47 C52 -29.8(7) . . . . ?
C46 N10 C41 C38 72.1(5) . . . . ?
C46 N10 C42 C43 -3.4(8) . . . . ?
C47 C44 C45 C46 171.6(5) . . . . ?
C47 C48 C49 C50 -2.0(7) . . . . ?
C48 C47 C52 C51 -0.4(8) . . . . ?
C48 C49 C50 C51 1.8(7) . . . . ?
C48 C49 C50 C53 176.4(4) . . . . ?
C49 C50 C51 C52 -0.9(7) . . . . ?
C49 C50 C53 C54 -143.0(5) . . . . ?
C49 C50 C53 C91 41.4(7) . . . . ?
C50 C51 C52 C47 0.2(8) . . . . ?
C50 C53 C54 C55 55.6(6) . . . . ?
C50 C53 C54 C59 -119.0(5) . . . . ?
C50 C53 C91 C88 -165.8(5) . . . . ?
C50 C53 C91 C92 16.8(8) . . . . ?
C51 C50 C53 C54 31.6(6) . . . . ?
C51 C50 C53 C91 -144.0(5) . . . . ?
C52 C47 C48 C49 1.3(7) . . . . ?
C53 C50 C51 C52 -175.7(5) . . . . ?
C53 C54 C55 C56 -175.4(5) . . . . ?
C53 C54 C59 C58 174.5(4) . . . . ?
C53 C91 C92 C93 -135.9(6) . . . . ?
C53 C91 C92 C97 48.5(8) . . . . ?
C54 C53 C91 C88 18.9(7) . . . . ?
C54 C53 C91 C92 -158.6(5) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C54 C59 C58 -0.4(7) . . . . ?
C55 C56 C57 C58 0.9(7) . . . . ?
C55 C56 C57 C60 -175.7(4) . . . . ?
C56 C57 C58 C59 -1.9(7) . . . . ?
C56 C57 C60 C61 -31.3(7) . . . . ?
C56 C57 C60 C63 147.5(5) . . . . ?
C57 C58 C59 C54 1.7(8) . . . . ?
C57 C60 C61 C62 -178.9(5) . . . . ?
C57 C60 C63 C64 -179.2(5) . . . . ?
C58 C57 C60 C61 152.3(5) . . . . ?
C58 C57 C60 C63 -28.9(7) . . . . ?
C59 C54 C55 C56 -0.7(7) . . . . ?
C60 C57 C58 C59 174.6(4) . . . . ?
C60 C61 C62 N8 -3.2(9) . . . . ?
C60 C63 C64 N8 -0.7(8) . . . . ?
C61 C60 C63 C64 -0.3(8) . . . . ?
C62 N8 C64 C63 -0.3(8) . . . . ?
C62 N8 C65 C66 -111.8(5) . . . . ?
C63 C60 C61 C62 2.3(8) . . . . ?
C64 N8 C62 C61 2.2(8) . . . . ?
C64 N8 C65 C66 64.3(6) . . . . ?
C65 N8 C62 C61 178.2(5) . . . . ?
C65 N8 C64 C63 -176.4(5) . . . . ?
C65 C66 C67 C68 -178.1(5) . . . . ?
C65 C66 C71 C70 176.8(4) . . . . ?
C66 C67 C68 C69 1.5(7) . . . . ?
C67 C66 C71 C70 -0.4(7) . . . . ?
C67 C68 C69 C70 -1.0(7) . . . . ?
C67 C68 C69 C72 179.1(4) . . . . ?
C68 C69 C70 C71 -0.2(7) . . . . ?
C68 C69 C72 N7 -72.5(7) . . . . ?
C69 C70 C71 C66 0.9(8) . . . . ?
C70 C69 C72 N7 107.6(6) . . . . ?
C71 C66 C67 C68 -0.8(7) . . . . ?
C72 N7 C73 C74 -172.1(5) . . . . ?
C72 N7 C77 C76 173.7(5) . . . . ?
C72 C69 C70 C71 179.8(4) . . . . ?
C73 N7 C72 C69 94.9(7) . . . . ?
C73 N7 C77 C76 -2.3(9) . . . . ?
C73 C74 C75 C76 -2.1(8) . . . . ?
C73 C74 C75 C78 174.4(5) . . . . ?
C74 C75 C76 C77 3.8(8) . . . . ?
C74 C75 C78 C79 19.0(8) . . . . ?
C74 C75 C78 C80 -159.2(5) . . . . ?
C75 C76 C77 N7 -1.7(9) . . . . ?
C75 C78 C79 C83 -176.7(5) . . . . ?
C75 C78 C80 C81 176.3(5) . . . . ?
C76 C75 C78 C79 -164.7(5) . . . . ?
C76 C75 C78 C80 17.2(8) . . . . ?
C77 N7 C72 C69 -81.2(7) . . . . ?
C77 N7 C73 C74 4.1(9) . . . . ?
C78 C75 C76 C77 -172.7(5) . . . . ?
C78 C79 C83 C82 -1.3(8) . . . . ?
C78 C80 C81 C82 1.9(8) . . . . ?
C79 C78 C80 C81 -1.9(8) . . . . ?
C80 C78 C79 C83 1.5(8) . . . . ?
C80 C81 C82 C20 -176.1(4) . . . . ?
C80 C81 C82 C83 -1.6(7) . . . . ?
C81 C82 C83 C79 1.3(7) . . . . ?
C82 C20 C21 C22 132.4(5) . . . . ?
C82 C20 C21 C26 -44.4(8) . . . . ?
C84 O4 C85 C86 -3.3(9) . . . . ?
C84 O4 C85 C90 176.4(6) . . . . ?
C85 C86 C87 C88 0.0(8) . . . . ?
C86 C85 C90 C89 -1.7(9) . . . . ?
C86 C87 C88 C89 0.7(8) . . . . ?
C86 C87 C88 C91 -178.0(5) . . . . ?
C87 C88 C89 C90 -1.8(8) . . . . ?
C87 C88 C91 C53 62.1(7) . . . . ?
C87 C88 C91 C92 -120.3(5) . . . . ?
C88 C89 C90 C85 2.4(9) . . . . ?
C88 C91 C92 C93 46.5(7) . . . . ?
C88 C91 C92 C97 -129.0(5) . . . . ?
C89 C88 C91 C53 -116.4(6) . . . . ?
C89 C88 C91 C92 61.2(7) . . . . ?
C90 C85 C86 C87 0.5(8) . . . . ?
C91 C53 C54 C55 -128.6(5) . . . . ?
C91 C53 C54 C59 56.8(7) . . . . ?
C91 C88 C89 C90 176.8(5) . . . . ?
C91 C92 C93 C94 -176.1(5) . . . . ?
C91 C92 C97 C96 177.4(5) . . . . ?
C92 C93 C94 C95 0.1(8) . . . . ?
C93 C92 C97 C96 1.7(8) . . . . ?
C93 C94 C95 C96 -0.8(9) . . . . ?
C93 C94 C95 C98 -178.6(5) . . . . ?
C94 C95 C96 C97 2.1(9) . . . . ?
C94 C95 C98 C99 -29.8(9) . . . . ?
C94 C95 C98 C101 153.2(7) . . . . ?
C95 C96 C97 C92 -2.6(9) . . . . ?
C95 C98 C99 C100 -176.1(6) . . . . ?
C95 C98 C101 C102 176.8(7) . . . . ?
C96 C95 C98 C99 152.5(6) . . . . ?
C96 C95 C98 C101 -24.5(10) . . . . ?
C97 C92 C93 C94 -0.5(8) . . . . ?
C98 C95 C96 C97 179.8(6) . . . . ?
C98 C99 C100 N3 1.1(9) . . . . ?
C98 C101 C102 N3 -2.4(13) . . . . ?
C99 C98 C101 C102 -0.4(11) . . . . ?
C100 N3 C102 C101 4.6(12) . . . . ?
C100 N3 C103 C104 -119.3(6) . . . . ?
C101 C98 C99 C100 1.0(9) . . . . ?
C102 N3 C100 C99 -4.0(10) . . . . ?
C102 N3 C103 C104 58.5(8) . . . . ?
C103 N3 C100 C99 173.7(5) . . . . ?
C103 N3 C102 C101 -173.2(7) . . . . ?
C103 C104 C105 C106 175.8(6) . . . . ?
C103 C104 C109 C108 -174.7(5) . . . . ?
C104 C105 C106 C107 -1.1(10) . . . . ?
C105 C104 C109 C108 3.2(8) . . . . ?
C105 C106 C107 C108 2.8(9) . . . . ?
C105 C106 C107 C110 -175.0(6) . . . . ?
C106 C107 C108 C109 -1.4(9) . . . . ?
C106 C107 C110 N9 107.8(6) . . . . ?
C107 C108 C109 C104 -1.6(9) . . . . ?
C108 C107 C110 N9 -69.8(7) . . . . ?
C109 C104 C105 C106 -2.0(9) . . . . ?
C110 C107 C108 C109 176.3(5) . . . . ?
O1 C123 C124 C125 -179.7(5) . . . . ?
O1 C123 C128 C127 -179.2(5) . . . . ?
N1 C210 C211 C212 -0.1(11) . . . . ?
N1 C213 C214 C212 2.2(9) . . . . ?
N2 C140 C141 C137 2.7(11) . . . . ?
N2 C142 C143 C144 -70.8(7) . . . . ?
N2 C142 C143 C147 108.5(6) . . . . ?
O3 C165 C166 C167 -179.4(6) . . . . ?
N5 C150 C151 C152 -6.6(14) . . . . ?
N6 C202 C203 C204 -80.1(5) . . . . ?
N6 C202 C203 C206 95.9(5) . . . . ?
N11 C179 C180 C176 1.2(10) . . . . ?
N11 C181 C182 C183 76.6(8) . . . . ?
N11 C181 C182 C187 -101.8(7) . . . . ?
N12 C111 C112 C113 3.1(9) . . . . ?
N12 C189 C190 C113 3.3(9) . . . . ?
C111 N12 C188 C185 -68.2(7) . . . . ?
C111 N12 C189 C190 -0.1(9) . . . . ?
C111 C112 C113 C116 176.1(5) . . . . ?
C111 C112 C113 C190 0.1(8) . . . . ?
C112 C113 C116 C117 32.1(7) . . . . ?
C112 C113 C116 C121 -147.0(5) . . . . ?
C112 C113 C190 C189 -3.2(8) . . . . ?
C113 C116 C117 C118 -177.3(4) . . . . ?
C113 C116 C121 C120 176.2(4) . . . . ?
C116 C113 C190 C189 -179.1(5) . . . . ?
C116 C117 C118 C119 -0.3(7) . . . . ?
C117 C116 C121 C120 -2.9(7) . . . . ?
C117 C118 C119 C120 -0.2(7) . . . . ?
C117 C118 C119 C130 -175.0(4) . . . . ?
C118 C119 C120 C121 -0.8(7) . . . . ?
C118 C119 C130 C129 -60.8(7) . . . . ?
C118 C119 C130 C191 118.4(5) . . . . ?
C119 C120 C121 C116 2.4(7) . . . . ?
C119 C130 C191 C192 143.1(5) . . . . ?
C119 C130 C191 C194 -33.4(6) . . . . ?
C120 C119 C130 C129 124.7(6) . . . . ?
C120 C119 C130 C191 -56.1(6) . . . . ?
C121 C116 C117 C118 1.8(7) . . . . ?
C122 O1 C123 C124 2.1(9) . . . . ?
C122 O1 C123 C128 -178.3(6) . . . . ?
C123 C124 C125 C126 -0.1(8) . . . . ?
C124 C123 C128 C127 0.4(9) . . . . ?
C124 C125 C126 C127 -1.6(8) . . . . ?
C124 C125 C126 C129 178.4(5) . . . . ?
C125 C126 C127 C128 2.7(8) . . . . ?
C125 C126 C129 C130 -68.1(7) . . . . ?
C125 C126 C129 C131 115.2(5) . . . . ?
C126 C127 C128 C123 -2.1(9) . . . . ?
C126 C129 C130 C119 -14.8(7) . . . . ?
C126 C129 C130 C191 166.1(5) . . . . ?
C126 C129 C131 C132 -45.2(7) . . . . ?
C126 C129 C131 C136 132.5(5) . . . . ?
C127 C126 C129 C130 111.9(6) . . . . ?
C127 C126 C129 C131 -64.8(7) . . . . ?
C128 C123 C124 C125 0.7(9) . . . . ?
C129 C126 C127 C128 -177.3(5) . . . . ?
C129 C130 C191 C192 -37.8(7) . . . . ?
C129 C130 C191 C194 145.7(5) . . . . ?
C129 C131 C132 C133 179.3(5) . . . . ?
C129 C131 C136 C135 -177.9(5) . . . . ?
C130 C119 C120 C121 173.8(4) . . . . ?
C130 C129 C131 C132 138.3(6) . . . . ?
C130 C129 C131 C136 -44.1(8) . . . . ?
C130 C191 C192 C193 -177.6(4) . . . . ?
C130 C191 C194 C195 176.7(4) . . . . ?
C131 C129 C130 C119 161.6(5) . . . . ?
C131 C129 C130 C191 -17.5(8) . . . . ?
C131 C132 C133 C134 -2.6(10) . . . . ?
C132 C131 C136 C135 -0.1(8) . . . . ?
C132 C133 C134 C135 2.0(9) . . . . ?
C132 C133 C134 C137 -179.0(6) . . . . ?
C133 C134 C135 C136 -0.5(9) . . . . ?
C133 C134 C137 C138 37.3(9) . . . . ?
C133 C134 C137 C141 -144.6(7) . . . . ?
C134 C135 C136 C131 -0.4(9) . . . . ?
C134 C137 C138 C139 174.6(6) . . . . ?
C134 C137 C141 C140 -176.8(6) . . . . ?
C135 C134 C137 C138 -143.6(6) . . . . ?
C135 C134 C137 C141 34.4(9) . . . . ?
C136 C131 C132 C133 1.6(9) . . . . ?
C137 C134 C135 C136 -179.6(5) . . . . ?
C137 C138 C139 N2 1.8(10) . . . . ?
C138 C137 C141 C140 1.4(10) . . . . ?
C139 N2 C140 C141 -4.6(10) . . . . ?
C139 N2 C142 C143 111.2(7) . . . . ?
C140 N2 C139 C138 2.3(10) . . . . ?
C140 N2 C142 C143 -68.8(7) . . . . ?
C141 C137 C138 C139 -3.6(10) . . . . ?
C142 N2 C139 C138 -177.6(6) . . . . ?
C142 N2 C140 C141 175.4(6) . . . . ?
C142 C143 C144 C145 175.2(5) . . . . ?
C142 C143 C147 C148 -176.3(6) . . . . ?
C143 C144 C145 C146 1.2(9) . . . . ?
C143 C147 C148 C146 1.1(10) . . . . ?
C144 C143 C147 C148 3.0(9) . . . . ?
C144 C145 C146 C148 2.9(8) . . . . ?
C144 C145 C146 C149 -176.5(5) . . . . ?
C145 C146 C148 C147 -4.0(9) . . . . ?
C145 C146 C149 N5 72.7(7) . . . . ?
C147 C143 C144 C145 -4.1(8) . . . . ?
C148 C146 C149 N5 -106.7(7) . . . . ?
C149 N5 C150 C151 -175.1(8) . . . . ?
C149 N5 C154 C153 179.0(7) . . . . ?
C149 C146 C148 C147 175.4(6) . . . . ?
C150 N5 C149 C146 42.2(9) . . . . ?
C150 N5 C154 C153 -2.6(12) . . . . ?
C150 C151 C152 C153 2.6(12) . . . . ?
C150 C151 C152 C155 179.7(8) . . . . ?
C151 C152 C153 C154 1.1(11) . . . . ?
C151 C152 C155 C156 -26.5(10) . . . . ?
C151 C152 C155 C160 154.8(7) . . . . ?
C152 C153 C154 N5 -1.2(11) . . . . ?
C152 C155 C156 C157 -178.7(6) . . . . ?
C152 C155 C160 C159 177.0(5) . . . . ?
C153 C152 C155 C156 150.4(7) . . . . ?
C153 C152 C155 C160 -28.4(10) . . . . ?
C154 N5 C149 C146 -139.4(7) . . . . ?
C154 N5 C150 C151 6.4(13) . . . . ?
C155 C152 C153 C154 -175.9(7) . . . . ?
C155 C156 C157 C158 1.7(9) . . . . ?
C156 C155 C160 C159 -1.8(9) . . . . ?
C156 C157 C158 C159 -1.7(9) . . . . ?
C156 C157 C158 C161 178.0(5) . . . . ?
C157 C158 C159 C160 -0.1(8) . . . . ?
C157 C158 C161 C162 -130.4(5) . . . . ?
C157 C158 C161 C169 45.6(8) . . . . ?
C158 C159 C160 C155 1.9(8) . . . . ?
C158 C161 C162 C163 38.0(7) . . . . ?
C158 C161 C162 C167 -140.8(5) . . . . ?
C158 C161 C169 C170 -160.7(5) . . . . ?
C158 C161 C169 C220 17.6(8) . . . . ?
C159 C158 C161 C162 49.3(7) . . . . ?
C159 C158 C161 C169 -134.7(6) . . . . ?
C160 C155 C156 C157 0.1(9) . . . . ?
C161 C158 C159 C160 -179.8(5) . . . . ?
C161 C162 C163 C164 178.6(5) . . . . ?
C161 C162 C167 C166 -178.7(5) . . . . ?
C161 C169 C170 C171 -138.3(6) . . . . ?
C161 C169 C170 C175 45.4(8) . . . . ?
C161 C169 C220 C217 -136.0(6) . . . . ?
C161 C169 C220 C219 48.2(8) . . . . ?
C162 C161 C169 C170 15.0(8) . . . . ?
C162 C161 C169 C220 -166.8(5) . . . . ?
C162 C163 C164 C165 1.8(10) . . . . ?
C163 C162 C167 C166 2.4(8) . . . . ?
C163 C164 C165 O3 179.3(5) . . . . ?
C163 C164 C165 C166 -0.9(11) . . . . ?
C164 C165 C166 C167 0.8(10) . . . . ?
C165 C166 C167 C162 -1.7(9) . . . . ?
C167 C162 C163 C164 -2.5(8) . . . . ?
C168 O3 C165 C164 178.6(7) . . . . ?
C168 O3 C165 C166 -1.2(11) . . . . ?
C169 C161 C162 C163 -137.9(6) . . . . ?
C169 C161 C162 C167 43.3(8) . . . . ?
C169 C170 C171 C172 -176.5(5) . . . . ?
C169 C170 C175 C174 176.0(5) . . . . ?
C170 C169 C220 C217 42.4(7) . . . . ?
C170 C169 C220 C219 -133.4(5) . . . . ?
C170 C171 C172 C173 1.7(9) . . . . ?
C171 C170 C175 C174 -0.4(7) . . . . ?
C171 C172 C173 C174 -2.8(9) . . . . ?
C171 C172 C173 C176 175.9(5) . . . . ?
C172 C173 C174 C175 2.3(8) . . . . ?
C172 C173 C176 C177 -24.4(9) . . . . ?
C172 C173 C176 C180 160.8(6) . . . . ?
C173 C174 C175 C170 -0.7(8) . . . . ?
C173 C176 C177 C178 -176.5(6) . . . . ?
C173 C176 C180 C179 174.2(6) . . . . ?
C174 C173 C176 C177 154.3(6) . . . . ?
C174 C173 C176 C180 -20.5(9) . . . . ?
C175 C170 C171 C172 0.0(8) . . . . ?
C176 C173 C174 C175 -176.5(5) . . . . ?
C176 C177 C178 N11 3.6(11) . . . . ?
C177 C176 C180 C179 -0.9(10) . . . . ?
C178 N11 C179 C180 0.9(10) . . . . ?
C178 N11 C181 C182 -90.8(8) . . . . ?
C179 N11 C178 C177 -3.3(11) . . . . ?
C179 N11 C181 C182 83.5(8) . . . . ?
C180 C176 C177 C178 -1.5(10) . . . . ?
C181 N11 C178 C177 170.8(6) . . . . ?
C181 N11 C179 C180 -173.3(6) . . . . ?
C181 C182 C183 C184 179.8(5) . . . . ?
C181 C182 C187 C186 180.0(5) . . . . ?
C182 C183 C184 C185 2.1(9) . . . . ?
C183 C182 C187 C186 1.6(8) . . . . ?
C183 C184 C185 C186 -2.2(9) . . . . ?
C183 C184 C185 C188 175.0(5) . . . . ?
C184 C185 C186 C187 2.1(8) . . . . ?
C184 C185 C188 N12 -72.5(7) . . . . ?
C185 C186 C187 C182 -1.8(8) . . . . ?
C186 C185 C188 N12 104.5(6) . . . . ?
C187 C182 C183 C184 -1.8(9) . . . . ?
C188 N12 C111 C112 173.3(5) . . . . ?
C188 N12 C189 C190 -176.3(5) . . . . ?
C188 C185 C186 C187 -174.9(5) . . . . ?
C189 N12 C111 C112 -3.1(9) . . . . ?
C189 N12 C188 C185 108.1(6) . . . . ?
C190 C113 C116 C117 -152.1(5) . . . . ?
C190 C113 C116 C121 28.8(7) . . . . ?
C191 C192 C193 C196 1.9(7) . . . . ?
C191 C194 C195 C196 0.2(8) . . . . ?
C192 C191 C194 C195 0.0(7) . . . . ?
C192 C193 C196 C195 -1.6(7) . . . . ?
C192 C193 C196 C197 178.7(4) . . . . ?
C193 C196 C197 C198 29.4(8) . . . . ?
C193 C196 C197 C200 -152.6(5) . . . . ?
C194 C191 C192 C193 -1.1(7) . . . . ?
C194 C195 C196 C193 0.6(7) . . . . ?
C194 C195 C196 C197 -179.7(5) . . . . ?
C195 C196 C197 C198 -150.3(5) . . . . ?
C195 C196 C197 C200 27.7(7) . . . . ?
C196 C197 C198 C199 172.4(5) . . . . ?
C196 C197 C200 C201 -172.6(5) . . . . ?
C197 C198 C199 N6 2.0(8) . . . . ?
C197 C200 C201 N6 -1.6(8) . . . . ?
C198 C197 C200 C201 5.6(8) . . . . ?
C199 N6 C201 C200 -2.5(8) . . . . ?
C199 N6 C202 C203 103.7(5) . . . . ?
C200 C197 C198 C199 -5.8(8) . . . . ?
C201 N6 C199 C198 2.2(8) . . . . ?
C201 N6 C202 C203 -69.9(5) . . . . ?
C202 N6 C199 C198 -171.4(5) . . . . ?
C202 N6 C201 C200 171.4(5) . . . . ?
C202 C203 C204 C205 173.5(4) . . . . ?
C202 C203 C206 C207 -172.8(4) . . . . ?
C203 C204 C205 C208 -0.7(7) . . . . ?
C203 C206 C207 C208 -0.8(7) . . . . ?
C204 C203 C206 C207 3.3(6) . . . . ?
C204 C205 C208 C207 3.2(6) . . . . ?
C204 C205 C208 C209 -177.0(4) . . . . ?
C205 C208 C209 N1 77.2(5) . . . . ?
C206 C203 C204 C205 -2.6(7) . . . . ?
C206 C207 C208 C205 -2.5(7) . . . . ?
C206 C207 C208 C209 177.7(4) . . . . ?
C207 C208 C209 N1 -103.0(5) . . . . ?
C209 N1 C210 C211 -179.4(6) . . . . ?
C209 N1 C213 C214 178.2(5) . . . . ?
C210 N1 C209 C208 60.3(6) . . . . ?
C210 N1 C213 C214 1.9(8) . . . . ?
C210 C211 C212 C214 4.0(10) . . . . ?
C210 C211 C212 C215 -178.9(6) . . . . ?
C211 C212 C214 C213 -5.0(9) . . . . ?
C211 C212 C215 C216 -21.7(9) . . . . ?
C211 C212 C215 C218 157.7(6) . . . . ?
C212 C215 C216 C217 175.6(5) . . . . ?
C212 C215 C218 C219 -175.3(5) . . . . ?
C213 N1 C209 C208 -116.0(5) . . . . ?
C213 N1 C210 C211 -3.0(9) . . . . ?
C214 C212 C215 C216 155.2(6) . . . . ?
C214 C212 C215 C218 -25.4(9) . . . . ?
C215 C212 C214 C213 177.9(5) . . . . ?
C215 C216 C217 C220 2.1(9) . . . . ?
C215 C218 C219 C220 -2.6(8) . . . . ?
C216 C215 C218 C219 4.1(8) . . . . ?
C216 C217 C220 C169 -176.5(5) . . . . ?
C216 C217 C220 C219 -0.5(8) . . . . ?
C218 C215 C216 C217 -3.8(8) . . . . ?
C218 C219 C220 C169 176.8(5) . . . . ?
C218 C219 C220 C217 0.7(8) . . . . ?
C220 C169 C170 C171 43.3(7) . . . . ?
C220 C169 C170 C175 -133.1(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.123 -0.860 -0.352 10507.9 2583.1 '144 CH3OH'
