#------------------------------------------------------------------------------
#$Date: 2019-11-24 07:04:14 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/42/1554241.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_1554241
loop_
_publ_author_name
'Wang, Ya-Kun'
'Huang, Chen-Chao'
'Kumar, Sarvendra'
'Wu, Sheng-Fan'
'Yuan, Yi'
'Aziz Khan, Aziz Khan'
'Jiang, Zuo-Quan'
'Fung, Man-Keung'
'Liao, Liang-Sheng'
_publ_section_title
;
 The roles of thermally activated delayed fluorescence sensitizers for
 efficient red fluorescent organic light-emitting diodes with D--A--A type
 emitters
;
_journal_issue                   1
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              161
_journal_paper_doi               10.1039/C8QM00442K
_journal_volume                  3
_journal_year                    2019
_chemical_formula_sum            'C109 H80 N16 O10 S4'
_chemical_formula_weight         1902.13
_chemical_name_common            OTPA-BT-CN
_chemical_name_systematic        OTPA-BT-CN
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.379(3)
_cell_angle_beta                 102.037(4)
_cell_angle_gamma                99.001(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8289(11)
_cell_length_b                   20.0485(17)
_cell_length_c                   21.3871(18)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.30
_cell_volume                     4660.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.175
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         17048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0792P)²+2.8355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                10447
_reflns_number_total             17048
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8qm00442k2.cif
_cod_data_source_block           a_a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1554241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C01 C 0.9467(6) 0.5248(4) 0.4915(3) 0.114(2) Uani 1 1 d .
C1 C 1.6222(3) 1.06948(17) 0.86426(17) 0.0384(8) Uani 1 1 d .
C2 C 1.6406(3) 1.07327(17) 0.80110(18) 0.0418(8) Uani 1 1 d .
C3 C 1.5533(3) 1.03593(17) 0.74505(18) 0.0424(9) Uani 1 1 d .
H3 H 1.5627 1.0389 0.7037 0.051 Uiso 1 1 calc R
C4 C 1.4486(3) 0.99278(17) 0.74680(16) 0.0405(8) Uani 1 1 d .
H4 H 1.3916 0.9685 0.7066 0.049 Uiso 1 1 calc R
C5 C 1.4274(3) 0.98503(16) 0.80552(15) 0.0330(7) Uani 1 1 d .
C6 C 1.5169(3) 1.02599(16) 0.86622(16) 0.0348(8) Uani 1 1 d .
C7 C 1.3192(3) 0.93807(16) 0.80564(15) 0.0329(7) Uani 1 1 d .
C8 C 1.2603(3) 0.95289(16) 0.85604(15) 0.0346(8) Uani 1 1 d .
H8 H 1.2928 0.9936 0.8927 0.041 Uiso 1 1 calc R
C9 C 1.1560(3) 0.90957(17) 0.85353(16) 0.0371(8) Uani 1 1 d .
H9 H 1.1174 0.9226 0.8870 0.045 Uiso 1 1 calc R
C10 C 1.1077(3) 0.84602(16) 0.80084(15) 0.0331(7) Uani 1 1 d .
C11 C 1.1670(3) 0.83032(17) 0.75029(15) 0.0336(7) Uani 1 1 d .
H11 H 1.1367 0.7886 0.7146 0.040 Uiso 1 1 calc R
C12 C 1.2685(3) 0.87524(17) 0.75260(15) 0.0355(8) Uani 1 1 d .
H12 H 1.3049 0.8637 0.7179 0.043 Uiso 1 1 calc R
C13 C 1.0296(3) 0.80832(17) 0.91562(16) 0.0383(8) Uani 1 1 d .
H13 H 1.1106 0.8259 0.9241 0.046 Uiso 1 1 calc R
C14 C 0.9830(3) 0.79953(18) 0.96795(16) 0.0411(8) Uani 1 1 d .
H14 H 1.0322 0.8133 1.0114 0.049 Uiso 1 1 calc R
C15 C 0.8641(3) 0.77044(18) 0.95587(17) 0.0408(8) Uani 1 1 d .
C16 C 0.7930(3) 0.75134(18) 0.89156(17) 0.0417(8) Uani 1 1 d .
H16 H 0.7131 0.7304 0.8828 0.050 Uiso 1 1 calc R
C17 C 0.8379(3) 0.76272(17) 0.83978(16) 0.0379(8) Uani 1 1 d .
H17 H 0.7874 0.7511 0.7970 0.045 Uiso 1 1 calc R
C18 C 0.9580(3) 0.79145(16) 0.85096(15) 0.0333(7) Uani 1 1 d .
C19 C 0.9384(3) 0.75465(16) 0.72928(15) 0.0318(7) Uani 1 1 d .
C20 C 0.9368(3) 0.68298(17) 0.70976(16) 0.0394(8) Uani 1 1 d .
H20 H 0.9724 0.6625 0.7407 0.047 Uiso 1 1 calc R
C21 C 0.8824(3) 0.64205(18) 0.64442(17) 0.0453(9) Uani 1 1 d .
H21 H 0.8819 0.5939 0.6312 0.054 Uiso 1 1 calc R
C22 C 0.8282(3) 0.67206(19) 0.59795(16) 0.0419(8) Uani 1 1 d .
C23 C 0.8287(3) 0.74297(18) 0.61734(16) 0.0389(8) Uani 1 1 d .
H23 H 0.7926 0.7634 0.5865 0.047 Uiso 1 1 calc R
C24 C 0.8836(3) 0.78415(17) 0.68347(16) 0.0380(8) Uani 1 1 d .
H24 H 0.8832 0.8322 0.6969 0.046 Uiso 1 1 calc R
C25 C 0.7309(4) 0.6566(3) 0.48384(19) 0.0745(14) Uani 1 1 d .
H25A H 0.6979 0.6196 0.4418 0.112 Uiso 1 1 calc R
H25B H 0.7933 0.6906 0.4795 0.112 Uiso 1 1 calc R
H25C H 0.6700 0.6798 0.4961 0.112 Uiso 1 1 calc R
C26 C 0.8801(4) 0.7770(2) 1.07051(19) 0.0663(12) Uani 1 1 d .
H26A H 0.8315 0.7660 1.0988 0.099 Uiso 1 1 calc R
H26B H 0.9159 0.8269 1.0864 0.099 Uiso 1 1 calc R
H26C H 0.9411 0.7505 1.0717 0.099 Uiso 1 1 calc R
C27 C 1.7486(4) 1.11346(19) 0.7971(2) 0.0516(10) Uani 1 1 d .
C28 C 1.1289(3) 1.05523(17) 0.69274(17) 0.0380(8) Uani 1 1 d .
C29 C 1.1426(3) 1.06581(17) 0.76289(16) 0.0379(8) Uani 1 1 d .
C30 C 1.0487(3) 1.03513(17) 0.78115(17) 0.0408(8) Uani 1 1 d .
H30 H 1.0546 1.0420 0.8266 0.049 Uiso 1 1 calc R
C31 C 0.9436(3) 0.99355(17) 0.73399(16) 0.0377(8) Uani 1 1 d .
H31 H 0.8836 0.9731 0.7496 0.045 Uiso 1 1 calc R
C32 C 0.9246(3) 0.98139(16) 0.66556(15) 0.0343(8) Uani 1 1 d .
C33 C 1.0213(3) 1.01436(17) 0.64541(16) 0.0363(8) Uani 1 1 d .
C34 C 0.8146(3) 0.93517(17) 0.61783(15) 0.0345(8) Uani 1 1 d .
C35 C 0.7084(3) 0.92778(18) 0.63662(16) 0.0378(8) Uani 1 1 d .
H35 H 0.7066 0.9556 0.6786 0.045 Uiso 1 1 calc R
C36 C 0.6067(3) 0.88099(18) 0.59533(16) 0.0393(8) Uani 1 1 d .
H36 H 0.5373 0.8783 0.6093 0.047 Uiso 1 1 calc R
C37 C 0.6060(3) 0.83687(17) 0.53201(16) 0.0380(8) Uani 1 1 d .
C38 C 0.7100(3) 0.84605(18) 0.51147(16) 0.0391(8) Uani 1 1 d .
H38 H 0.7114 0.8191 0.4690 0.047 Uiso 1 1 calc R
C39 C 0.8105(3) 0.89422(18) 0.55292(16) 0.0388(8) Uani 1 1 d .
H39 H 0.8782 0.8999 0.5374 0.047 Uiso 1 1 calc R
C40 C 0.4712(3) 0.73205(19) 0.57913(17) 0.0440(9) Uani 1 1 d .
H40 H 0.5528 0.7392 0.5956 0.053 Uiso 1 1 calc R
C41 C 0.3967(3) 0.70311(19) 0.61157(17) 0.0439(9) Uani 1 1 d .
H41 H 0.4283 0.6924 0.6503 0.053 Uiso 1 1 calc R
C42 C 0.2755(3) 0.69009(18) 0.58667(17) 0.0417(8) Uani 1 1 d .
C43 C 0.2311(3) 0.70485(19) 0.52758(17) 0.0448(9) Uani 1 1 d .
H43 H 0.1496 0.6937 0.5088 0.054 Uiso 1 1 calc R
C44 C 0.3047(3) 0.73533(18) 0.49652(17) 0.0424(9) Uani 1 1 d .
H44 H 0.2726 0.7458 0.4577 0.051 Uiso 1 1 calc R
C45 C 0.4265(3) 0.75085(18) 0.52214(15) 0.0379(8) Uani 1 1 d .
C46 C 0.4816(3) 0.76338(18) 0.42009(16) 0.0392(8) Uani 1 1 d .
C47 C 0.4429(3) 0.69267(18) 0.38244(17) 0.0427(8) Uani 1 1 d .
H47 H 0.4311 0.6583 0.4038 0.051 Uiso 1 1 calc R
C48 C 0.4216(3) 0.67256(19) 0.31354(18) 0.0466(9) Uani 1 1 d .
H48 H 0.3917 0.6250 0.2885 0.056 Uiso 1 1 calc R
C49 C 0.4444(3) 0.7225(2) 0.28144(16) 0.0438(9) Uani 1 1 d .
C50 C 0.4830(3) 0.79322(19) 0.31856(17) 0.0474(9) Uani 1 1 d .
H50 H 0.4978 0.8274 0.2974 0.057 Uiso 1 1 calc R
C51 C 0.4997(3) 0.81317(19) 0.38716(17) 0.0481(9) Uani 1 1 d .
H51 H 0.5235 0.8611 0.4118 0.058 Uiso 1 1 calc R
C52 C 0.4645(5) 0.7458(2) 0.1801(2) 0.0709(13) Uani 1 1 d .
H52A H 0.4470 0.7219 0.1327 0.106 Uiso 1 1 calc R
H52B H 0.5485 0.7642 0.1978 0.106 Uiso 1 1 calc R
H52C H 0.4245 0.7842 0.1875 0.106 Uiso 1 1 calc R
C53 C 0.2383(4) 0.6463(3) 0.6751(2) 0.0723(13) Uani 1 1 d .
H53A H 0.1731 0.6286 0.6909 0.108 Uiso 1 1 calc R
H53B H 0.2885 0.6880 0.7091 0.108 Uiso 1 1 calc R
H53C H 0.2831 0.6106 0.6654 0.108 Uiso 1 1 calc R
C54 C 1.2496(4) 1.10693(19) 0.81177(19) 0.0452(9) Uani 1 1 d .
C55 C 0.6976(3) 0.89826(17) 0.85714(15) 0.0344(8) Uani 1 1 d .
C56 C 0.7811(3) 0.93758(16) 0.91916(16) 0.0354(8) Uani 1 1 d .
C57 C 0.7592(3) 0.92598(17) 0.97637(16) 0.0389(8) Uani 1 1 d .
H57 H 0.8135 0.9502 1.0176 0.047 Uiso 1 1 calc R
C58 C 0.6564(3) 0.87824(17) 0.97406(16) 0.0356(8) Uani 1 1 d .
H58 H 0.6448 0.8731 1.0144 0.043 Uiso 1 1 calc R
C59 C 0.5728(3) 0.83906(16) 0.91601(15) 0.0304(7) Uani 1 1 d .
C60 C 0.5950(3) 0.84953(16) 0.85536(15) 0.0318(7) Uani 1 1 d .
C61 C 0.4690(3) 0.78779(16) 0.91528(15) 0.0315(7) Uani 1 1 d .
C62 C 0.4741(3) 0.75349(17) 0.96430(16) 0.0378(8) Uani 1 1 d .
H62 H 0.5453 0.7618 0.9965 0.045 Uiso 1 1 calc R
C63 C 0.3767(3) 0.70788(18) 0.96619(16) 0.0410(8) Uani 1 1 d .
H63 H 0.3832 0.6859 0.9996 0.049 Uiso 1 1 calc R
C64 C 0.2683(3) 0.69378(17) 0.91918(16) 0.0372(8) Uani 1 1 d .
C65 C 0.2626(3) 0.72734(17) 0.86958(16) 0.0373(8) Uani 1 1 d .
H65 H 0.1916 0.7186 0.8371 0.045 Uiso 1 1 calc R
C66 C 0.3604(3) 0.77302(17) 0.86813(15) 0.0348(8) Uani 1 1 d .
H66 H 0.3540 0.7949 0.8346 0.042 Uiso 1 1 calc R
C67 C 0.1682(3) 0.69801(18) 1.03906(17) 0.0426(9) Uani 1 1 d .
H67 H 0.1856 0.7433 1.0349 0.051 Uiso 1 1 calc R
C68 C 0.1531(3) 0.69033(19) 1.09965(17) 0.0457(9) Uani 1 1 d .
H68 H 0.1612 0.7303 1.1358 0.055 Uiso 1 1 calc R
C69 C 0.1263(3) 0.62359(19) 1.10620(17) 0.0443(9) Uani 1 1 d .
C70 C 0.1181(4) 0.5657(2) 1.0527(2) 0.0573(11) Uani 1 1 d .
H70 H 0.1019 0.5205 1.0570 0.069 Uiso 1 1 calc R
C71 C 0.1332(4) 0.57337(19) 0.99256(18) 0.0534(10) Uani 1 1 d .
H71 H 0.1268 0.5333 0.9568 0.064 Uiso 1 1 calc R
C72 C 0.1577(3) 0.63966(18) 0.98495(16) 0.0390(8) Uani 1 1 d .
C73 C 0.0778(3) 0.60661(17) 0.86267(16) 0.0373(8) Uani 1 1 d .
C74 C -0.0396(3) 0.60474(19) 0.86055(17) 0.0436(9) Uani 1 1 d .
H74 H -0.0599 0.6326 0.8969 0.052 Uiso 1 1 calc R
C75 C -0.1269(3) 0.5621(2) 0.80510(18) 0.0494(9) Uani 1 1 d .
H75 H -0.2060 0.5607 0.8048 0.059 Uiso 1 1 calc R
C76 C -0.0996(3) 0.52114(17) 0.74974(17) 0.0429(9) Uani 1 1 d .
C77 C 0.0171(4) 0.52444(19) 0.75093(19) 0.0517(10) Uani 1 1 d .
H77 H 0.0375 0.4980 0.7138 0.062 Uiso 1 1 calc R
C78 C 0.1045(3) 0.5668(2) 0.80687(19) 0.0504(10) Uani 1 1 d .
H78 H 0.1836 0.5686 0.8070 0.060 Uiso 1 1 calc R
C79 C -0.1675(4) 0.4373(2) 0.6401(2) 0.0750(14) Uani 1 1 d .
H79A H -0.2402 0.4129 0.6063 0.112 Uiso 1 1 calc R
H79B H -0.1273 0.4032 0.6534 0.112 Uiso 1 1 calc R
H79C H -0.1179 0.4657 0.6222 0.112 Uiso 1 1 calc R
C80 C 0.1094(4) 0.6684(3) 1.2176(2) 0.0724(13) Uani 1 1 d .
H80A H 0.0932 0.6518 1.2537 0.109 Uiso 1 1 calc R
H80B H 0.0508 0.6936 1.2042 0.109 Uiso 1 1 calc R
H80C H 0.1866 0.6996 1.2324 0.109 Uiso 1 1 calc R
C81 C 0.8848(3) 0.98528(19) 0.92016(16) 0.0424(8) Uani 1 1 d .
C82 C -0.1943(3) 0.11772(17) 0.47972(16) 0.0353(8) Uani 1 1 d .
C83 C -0.2763(3) 0.08098(17) 0.50595(16) 0.0383(8) Uani 1 1 d .
C84 C -0.2524(3) 0.09603(18) 0.57439(17) 0.0457(9) Uani 1 1 d .
H84 H -0.3034 0.0717 0.5928 0.055 Uiso 1 1 calc R
C85 C -0.1524(3) 0.14742(18) 0.61716(17) 0.0429(9) Uani 1 1 d .
H85 H -0.1402 0.1558 0.6632 0.051 Uiso 1 1 calc R
C86 C -0.0717(3) 0.18603(17) 0.59545(15) 0.0347(8) Uani 1 1 d .
C87 C -0.0927(3) 0.16930(17) 0.52344(15) 0.0341(7) Uani 1 1 d .
C88 C 0.0300(3) 0.24241(17) 0.64161(15) 0.0352(8) Uani 1 1 d .
C89 C 0.0652(3) 0.30595(17) 0.62933(16) 0.0383(8) Uani 1 1 d .
H89 H 0.0278 0.3120 0.5891 0.046 Uiso 1 1 calc R
C90 C 0.1539(3) 0.36013(18) 0.67496(16) 0.0403(8) Uani 1 1 d .
H90 H 0.1751 0.4021 0.6652 0.048 Uiso 1 1 calc R
C91 C 0.2126(3) 0.35293(18) 0.73595(16) 0.0382(8) Uani 1 1 d .
C92 C 0.1792(3) 0.28824(18) 0.74769(16) 0.0429(9) Uani 1 1 d .
H92 H 0.2191 0.2811 0.7869 0.052 Uiso 1 1 calc R
C93 C 0.0883(3) 0.23494(18) 0.70245(16) 0.0416(8) Uani 1 1 d .
H93 H 0.0654 0.1933 0.7125 0.050 Uiso 1 1 calc R
C94 C 0.3639(3) 0.46490(19) 0.76890(16) 0.0401(8) Uani 1 1 d .
C95 C 0.4091(3) 0.4538(2) 0.71321(17) 0.0457(9) Uani 1 1 d .
H95 H 0.3959 0.4079 0.6844 0.055 Uiso 1 1 calc R
C96 C 0.4739(3) 0.5098(2) 0.69952(17) 0.0477(9) Uani 1 1 d .
H96 H 0.5038 0.5013 0.6619 0.057 Uiso 1 1 calc R
C97 C 0.4935(3) 0.57782(19) 0.74176(17) 0.0440(9) Uani 1 1 d .
C98 C 0.4492(3) 0.58981(19) 0.79782(17) 0.0444(9) Uani 1 1 d .
H98 H 0.4620 0.6358 0.8264 0.053 Uiso 1 1 calc R
C99 C 0.3866(3) 0.53394(18) 0.81128(16) 0.0393(8) Uani 1 1 d .
H99 H 0.3587 0.5426 0.8496 0.047 Uiso 1 1 calc R
C100 C 0.3232(3) 0.40957(17) 0.85315(15) 0.0391(8) Uani 1 1 d .
C101 C 0.4361(3) 0.41094(18) 0.88828(16) 0.0410(8) Uani 1 1 d .
H101 H 0.4968 0.4099 0.8668 0.049 Uiso 1 1 calc R
C102 C 0.4594(3) 0.41388(18) 0.95463(17) 0.0435(9) Uani 1 1 d .
H102 H 0.5358 0.4152 0.9780 0.052 Uiso 1 1 calc R
C103 C 0.3695(3) 0.41495(18) 0.98661(16) 0.0400(8) Uani 1 1 d .
C104 C 0.2566(3) 0.41328(19) 0.95210(17) 0.0446(9) Uani 1 1 d .
H104 H 0.1956 0.4134 0.9734 0.054 Uiso 1 1 calc R
C105 C 0.2345(3) 0.41136(19) 0.88532(17) 0.0445(9) Uani 1 1 d .
H105 H 0.1586 0.4113 0.8621 0.053 Uiso 1 1 calc R
C106 C 0.3152(4) 0.4292(3) 1.0891(2) 0.0723(13) Uani 1 1 d .
H10D H 0.3474 0.4314 1.1348 0.108 Uiso 1 1 calc R
H10E H 0.2471 0.3903 1.0688 0.108 Uiso 1 1 calc R
H10F H 0.2922 0.4728 1.0879 0.108 Uiso 1 1 calc R
C107 C 0.6211(4) 0.6255(2) 0.6842(2) 0.0666(12) Uani 1 1 d .
H10A H 0.6616 0.6703 0.6828 0.100 Uiso 1 1 calc R
H10B H 0.5672 0.5999 0.6411 0.100 Uiso 1 1 calc R
H10C H 0.6779 0.5984 0.6953 0.100 Uiso 1 1 calc R
C108 C -0.3794(3) 0.03070(18) 0.46104(18) 0.0436(9) Uani 1 1 d .
N1 N 1.6968(3) 1.10431(15) 0.92536(15) 0.0477(8) Uani 1 1 d .
N2 N 1.5136(2) 1.02698(15) 0.92934(13) 0.0405(7) Uani 1 1 d .
N3 N 1.0024(2) 0.79938(14) 0.79549(12) 0.0365(6) Uani 1 1 d .
N4 N 1.8338(3) 1.14377(19) 0.79136(19) 0.0717(11) Uani 1 1 d .
N5 N 1.2102(3) 1.08286(15) 0.66561(14) 0.0467(7) Uani 1 1 d .
N6 N 1.0219(3) 1.01223(15) 0.58162(14) 0.0434(7) Uani 1 1 d .
N7 N 0.5044(3) 0.78509(15) 0.49177(13) 0.0440(7) Uani 1 1 d .
N8 N 1.3338(3) 1.14009(18) 0.85237(17) 0.0612(9) Uani 1 1 d .
N9 N 0.7085(3) 0.90095(15) 0.79599(13) 0.0416(7) Uani 1 1 d .
N10 N 0.5297(3) 0.81391(15) 0.79209(13) 0.0420(7) Uani 1 1 d .
N11 N 0.1689(3) 0.64802(15) 0.92190(13) 0.0443(7) Uani 1 1 d .
N12 N 0.9675(3) 1.02286(18) 0.91942(15) 0.0561(9) Uani 1 1 d .
N13 N -0.2028(3) 0.10876(14) 0.41388(13) 0.0415(7) Uani 1 1 d .
N14 N -0.0239(2) 0.19760(14) 0.49034(13) 0.0387(7) Uani 1 1 d .
N15 N 0.3001(3) 0.40738(15) 0.78375(13) 0.0449(7) Uani 1 1 d .
N16 N -0.4614(3) -0.00890(17) 0.42306(17) 0.0569(9) Uani 1 1 d .
O1 O 0.7774(3) 0.62687(14) 0.53440(12) 0.0635(8) Uani 1 1 d .
O01 O 0.9311(5) 0.5311(3) 0.4410(3) 0.158(2) Uani 1 1 d .
O2 O 0.8092(2) 0.75871(15) 1.00367(12) 0.0572(7) Uani 1 1 d .
O1W O 0.4434(6) 0.5300(3) 0.4877(3) 0.201(3) Uani 1 1 d .
O3 O 0.4250(3) 0.69677(14) 0.21313(12) 0.0600(7) Uani 1 1 d .
O4 O 0.1942(2) 0.66371(15) 0.61575(13) 0.0585(7) Uani 1 1 d .
O5 O -0.1929(2) 0.48156(15) 0.69665(13) 0.0626(8) Uani 1 1 d .
O6 O 0.1056(3) 0.60981(15) 1.16235(13) 0.0671(8) Uani 1 1 d .
O7 O 0.4021(2) 0.41880(15) 1.05305(11) 0.0552(7) Uani 1 1 d .
O8 O 0.5574(2) 0.63731(14) 0.73328(13) 0.0587(7) Uani 1 1 d .
S1 S 1.63341(9) 1.08036(5) 0.97832(5) 0.0517(3) Uani 1 1 d .
S2 S 1.14935(9) 1.05786(5) 0.58606(5) 0.0525(3) Uani 1 1 d .
S3 S 0.59546(9) 0.84335(5) 0.74295(4) 0.0489(3) Uani 1 1 d .
S4 S -0.08803(8) 0.16195(5) 0.41145(4) 0.0450(2) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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_3
O01 C01 C01 114.4(7) 2_766
N1 C1 C6 113.7(3) .
N1 C1 C2 126.3(3) .
C6 C1 C2 120.0(3) .
C3 C2 C27 121.1(3) .
C3 C2 C1 117.5(3) .
C27 C2 C1 121.3(3) .
C2 C3 C4 122.7(3) .
C2 C3 H3 118.7 .
C4 C3 H3 118.7 .
C5 C4 C3 122.7(3) .
C5 C4 H4 118.7 .
C3 C4 H4 118.7 .
C4 C5 C6 116.0(3) .
C4 C5 C7 121.5(3) .
C6 C5 C7 122.6(3) .
N2 C6 C1 113.0(3) .
N2 C6 C5 125.8(3) .
C1 C6 C5 121.2(3) .
C8 C7 C12 116.5(3) .
C8 C7 C5 123.5(3) .
C12 C7 C5 120.0(3) .
C9 C8 C7 122.4(3) .
C9 C8 H8 118.8 .
C7 C8 H8 118.8 .
C8 C9 C10 120.4(3) .
C8 C9 H9 119.8 .
C10 C9 H9 119.8 .
N3 C10 C11 119.2(3) .
N3 C10 C9 123.3(3) .
C11 C10 C9 117.5(3) .
C12 C11 C10 121.2(3) .
C12 C11 H11 119.4 .
C10 C11 H11 119.4 .
C11 C12 C7 122.0(3) .
C11 C12 H12 119.0 .
C7 C12 H12 119.0 .
C18 C13 C14 121.4(3) .
C18 C13 H13 119.3 .
C14 C13 H13 119.3 .
C15 C14 C13 120.2(3) .
C15 C14 H14 119.9 .
C13 C14 H14 119.9 .
O2 C15 C16 116.1(3) .
O2 C15 C14 125.0(3) .
C16 C15 C14 118.9(3) .
C15 C16 C17 121.1(3) .
C15 C16 H16 119.4 .
C17 C16 H16 119.4 .
C16 C17 C18 120.7(3) .
C16 C17 H17 119.7 .
C18 C17 H17 119.7 .
C13 C18 C17 117.6(3) .
C13 C18 N3 123.3(3) .
C17 C18 N3 119.1(3) .
C24 C19 C20 119.7(3) .
C24 C19 N3 119.5(3) .
C20 C19 N3 120.7(3) .
C21 C20 C19 119.7(3) .
C21 C20 H20 120.1 .
C19 C20 H20 120.1 .
C20 C21 C22 120.6(3) .
C20 C21 H21 119.7 .
C22 C21 H21 119.7 .
O1 C22 C23 124.3(3) .
O1 C22 C21 115.9(3) .
C23 C22 C21 119.8(3) .
C22 C23 C24 119.5(3) .
C22 C23 H23 120.3 .
C24 C23 H23 120.3 .
C19 C24 C23 120.8(3) .
C19 C24 H24 119.6 .
C23 C24 H24 119.6 .
O1 C25 H25A 109.5 .
O1 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
O1 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
O2 C26 H26A 109.5 .
O2 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
O2 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N4 C27 C2 177.3(4) .
N5 C28 C33 114.3(3) .
N5 C28 C29 125.4(3) .
C33 C28 C29 120.2(3) .
C30 C29 C54 121.4(3) .
C30 C29 C28 117.0(3) .
C54 C29 C28 121.5(3) .
C29 C30 C31 122.4(3) .
C29 C30 H30 118.8 .
C31 C30 H30 118.8 .
C32 C31 C30 123.5(3) .
C32 C31 H31 118.3 .
C30 C31 H31 118.3 .
C31 C32 C33 115.0(3) .
C31 C32 C34 121.5(3) .
C33 C32 C34 123.5(3) .
N6 C33 C28 112.3(3) .
N6 C33 C32 125.8(3) .
C28 C33 C32 121.9(3) .
C35 C34 C39 116.3(3) .
C35 C34 C32 120.8(3) .
C39 C34 C32 122.8(3) .
C36 C35 C34 122.2(3) .
C36 C35 H35 118.9 .
C34 C35 H35 118.9 .
C35 C36 C37 120.8(3) .
C35 C36 H36 119.6 .
C37 C36 H36 119.6 .
C38 C37 N7 121.7(3) .
C38 C37 C36 117.5(3) .
N7 C37 C36 120.8(3) .
C39 C38 C37 120.9(3) .
C39 C38 H38 119.5 .
C37 C38 H38 119.5 .
C38 C39 C34 122.1(3) .
C38 C39 H39 119.0 .
C34 C39 H39 119.0 .
C41 C40 C45 121.3(3) .
C41 C40 H40 119.4 .
C45 C40 H40 119.4 .
C42 C41 C40 120.2(3) .
C42 C41 H41 119.9 .
C40 C41 H41 119.9 .
O4 C42 C41 124.9(3) .
O4 C42 C43 116.6(3) .
C41 C42 C43 118.4(3) .
C44 C43 C42 121.4(3) .
C44 C43 H43 119.3 .
C42 C43 H43 119.3 .
C43 C44 C45 120.8(3) .
C43 C44 H44 119.6 .
C45 C44 H44 119.6 .
C44 C45 C40 117.8(3) .
C44 C45 N7 121.5(3) .
C40 C45 N7 120.7(3) .
C47 C46 C51 118.5(3) .
C47 C46 N7 121.2(3) .
C51 C46 N7 120.3(3) .
C48 C47 C46 120.5(3) .
C48 C47 H47 119.7 .
C46 C47 H47 119.7 .
C47 C48 C49 120.4(3) .
C47 C48 H48 119.8 .
C49 C48 H48 119.8 .
O3 C49 C50 124.7(3) .
O3 C49 C48 115.9(3) .
C50 C49 C48 119.4(3) .
C51 C50 C49 119.8(3) .
C51 C50 H50 120.1 .
C49 C50 H50 120.1 .
C50 C51 C46 121.3(3) .
C50 C51 H51 119.4 .
C46 C51 H51 119.4 .
O3 C52 H52A 109.5 .
O3 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
O3 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
O4 C53 H53A 109.5 .
O4 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
O4 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
N8 C54 C29 178.1(4) .
N9 C55 C56 125.0(3) .
N9 C55 C60 114.5(3) .
C56 C55 C60 120.5(3) .
C57 C56 C55 117.5(3) .
C57 C56 C81 122.5(3) .
C55 C56 C81 120.0(3) .
C56 C57 C58 121.5(3) .
C56 C57 H57 119.3 .
C58 C57 H57 119.3 .
C59 C58 C57 123.7(3) .
C59 C58 H58 118.1 .
C57 C58 H58 118.1 .
C58 C59 C60 115.7(3) .
C58 C59 C61 122.2(3) .
C60 C59 C61 122.0(3) .
N10 C60 C55 112.3(3) .
N10 C60 C59 126.5(3) .
C55 C60 C59 121.1(3) .
C66 C61 C62 116.8(3) .
C66 C61 C59 122.4(3) .
C62 C61 C59 120.7(3) .
C63 C62 C61 121.6(3) .
C63 C62 H62 119.2 .
C61 C62 H62 119.2 .
C62 C63 C64 121.3(3) .
C62 C63 H63 119.3 .
C64 C63 H63 119.3 .
C63 C64 C65 117.5(3) .
C63 C64 N11 121.1(3) .
C65 C64 N11 121.4(3) .
C66 C65 C64 120.8(3) .
C66 C65 H65 119.6 .
C64 C65 H65 119.6 .
C65 C66 C61 122.0(3) .
C65 C66 H66 119.0 .
C61 C66 H66 119.0 .
C72 C67 C68 121.1(3) .
C72 C67 H67 119.5 .
C68 C67 H67 119.5 .
C69 C68 C67 120.0(3) .
C69 C68 H68 120.0 .
C67 C68 H68 120.0 .
O6 C69 C70 116.3(3) .
O6 C69 C68 124.9(3) .
C70 C69 C68 118.8(3) .
C69 C70 C71 121.2(3) .
C69 C70 H70 119.4 .
C71 C70 H70 119.4 .
C72 C71 C70 120.6(3) .
C72 C71 H71 119.7 .
C70 C71 H71 119.7 .
C71 C72 C67 118.4(3) .
C71 C72 N11 121.0(3) .
C67 C72 N11 120.6(3) .
C74 C73 C78 118.1(3) .
C74 C73 N11 120.5(3) .
C78 C73 N11 121.4(3) .
C75 C74 C73 120.4(3) .
C75 C74 H74 119.8 .
C73 C74 H74 119.8 .
C74 C75 C76 121.2(3) .
C74 C75 H75 119.4 .
C76 C75 H75 119.4 .
O5 C76 C77 124.8(3) .
O5 C76 C75 116.7(3) .
C77 C76 C75 118.5(3) .
C76 C77 C78 120.1(3) .
C76 C77 H77 119.9 .
C78 C77 H77 119.9 .
C77 C78 C73 121.6(3) .
C77 C78 H78 119.2 .
C73 C78 H78 119.2 .
O5 C79 H79A 109.5 .
O5 C79 H79B 109.5 .
H79A C79 H79B 109.5 .
O5 C79 H79C 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
O6 C80 H80A 109.5 .
O6 C80 H80B 109.5 .
H80A C80 H80B 109.5 .
O6 C80 H80C 109.5 .
H80A C80 H80C 109.5 .
H80B C80 H80C 109.5 .
N12 C81 C56 178.5(4) .
N13 C82 C87 113.6(3) .
N13 C82 C83 125.7(3) .
C87 C82 C83 120.7(3) .
C84 C83 C82 117.7(3) .
C84 C83 C108 122.6(3) .
C82 C83 C108 119.6(3) .
C83 C84 C85 121.2(3) .
C83 C84 H84 119.4 .
C85 C84 H84 119.4 .
C86 C85 C84 124.2(3) .
C86 C85 H85 117.9 .
C84 C85 H85 117.9 .
C85 C86 C87 115.7(3) .
C85 C86 C88 123.2(3) .
C87 C86 C88 121.1(3) .
N14 C87 C82 112.8(3) .
N14 C87 C86 126.7(3) .
C82 C87 C86 120.5(3) .
C89 C88 C93 117.6(3) .
C89 C88 C86 122.2(3) .
C93 C88 C86 120.0(3) .
C90 C89 C88 121.8(3) .
C90 C89 H89 119.1 .
C88 C89 H89 119.1 .
C89 C90 C91 120.8(3) .
C89 C90 H90 119.6 .
C91 C90 H90 119.6 .
N15 C91 C92 120.4(3) .
N15 C91 C90 122.1(3) .
C92 C91 C90 117.4(3) .
C93 C92 C91 121.3(3) .
C93 C92 H92 119.4 .
C91 C92 H92 119.4 .
C92 C93 C88 121.0(3) .
C92 C93 H93 119.5 .
C88 C93 H93 119.5 .
C95 C94 C99 117.8(3) .
C95 C94 N15 121.3(3) .
C99 C94 N15 120.9(3) .
C94 C95 C96 121.3(3) .
C94 C95 H95 119.3 .
C96 C95 H95 119.3 .
C97 C96 C95 119.7(3) .
C97 C96 H96 120.2 .
C95 C96 H96 120.1 .
C96 C97 C98 119.7(3) .
C96 C97 O8 124.5(3) .
C98 C97 O8 115.8(3) .
C99 C98 C97 120.1(3) .
C99 C98 H98 119.9 .
C97 C98 H98 119.9 .
C98 C99 C94 121.4(3) .
C98 C99 H99 119.3 .
C94 C99 H99 119.3 .
C105 C100 C101 119.3(3) .
C105 C100 N15 120.6(3) .
C101 C100 N15 120.0(3) .
C102 C101 C100 120.5(3) .
C102 C101 H101 119.7 .
C100 C101 H101 119.7 .
C101 C102 C103 120.0(3) .
C101 C102 H102 120.0 .
C103 C102 H102 120.0 .
O7 C103 C104 124.4(3) .
O7 C103 C102 115.5(3) .
C104 C103 C102 120.1(3) .
C103 C104 C105 119.5(3) .
C103 C104 H104 120.3 .
C105 C104 H104 120.3 .
C100 C105 C104 120.6(3) .
C100 C105 H105 119.7 .
C104 C105 H105 119.7 .
O7 C106 H10D 109.5 .
O7 C106 H10E 109.5 .
H10D C106 H10E 109.5 .
O7 C106 H10F 109.5 .
H10D C106 H10F 109.5 .
H10E C106 H10F 109.5 .
O8 C107 H10A 109.5 .
O8 C107 H10B 109.5 .
H10A C107 H10B 109.5 .
O8 C107 H10C 109.5 .
H10A C107 H10C 109.5 .
H10B C107 H10C 109.5 .
N16 C108 C83 177.5(4) .
C1 N1 S1 105.6(2) .
C6 N2 S1 106.2(2) .
C10 N3 C18 124.9(3) .
C10 N3 C19 116.5(2) .
C18 N3 C19 118.5(3) .
C28 N5 S2 105.6(2) .
C33 N6 S2 106.3(2) .
C37 N7 C45 120.1(3) .
C37 N7 C46 120.3(3) .
C45 N7 C46 119.5(3) .
C55 N9 S3 105.0(2) .
C60 N10 S3 106.6(2) .
C64 N11 C73 121.9(3) .
C64 N11 C72 120.0(3) .
C73 N11 C72 118.1(3) .
C82 N13 S4 105.8(2) .
C87 N14 S4 106.8(2) .
C91 N15 C94 123.5(3) .
C91 N15 C100 119.2(3) .
C94 N15 C100 117.2(3) .
C22 O1 C25 117.6(3) .
C15 O2 C26 117.7(3) .
C49 O3 C52 116.8(3) .
C42 O4 C53 117.2(3) .
C76 O5 C79 117.8(3) .
C69 O6 C80 117.5(3) .
C103 O7 C106 116.4(3) .
C97 O8 C107 116.9(3) .
N2 S1 N1 101.52(15) .
N6 S2 N5 101.38(15) .
N10 S3 N9 101.55(14) .
N14 S4 N13 100.90(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C01 O01 1.103(7) .
C01 C01 1.761(14) 2_766
C1 N1 1.347(4) .
C1 C6 1.420(5) .
C1 C2 1.431(5) .
C2 C3 1.353(5) .
C2 C27 1.432(5) .
C3 C4 1.408(5) .
C3 H3 0.9300 .
C4 C5 1.374(4) .
C4 H4 0.9300 .
C5 C6 1.439(4) .
C5 C7 1.467(4) .
C6 N2 1.354(4) .
C7 C8 1.394(4) .
C7 C12 1.398(4) .
C8 C9 1.375(5) .
C8 H8 0.9300 .
C9 C10 1.401(4) .
C9 H9 0.9300 .
C10 N3 1.399(4) .
C10 C11 1.401(4) .
C11 C12 1.367(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.385(4) .
C13 C14 1.385(5) .
C13 H13 0.9300 .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C15 O2 1.371(4) .
C15 C16 1.373(5) .
C16 C17 1.379(5) .
C16 H16 0.9300 .
C17 C18 1.392(5) .
C17 H17 0.9300 .
C18 N3 1.429(4) .
C19 C24 1.376(4) .
C19 C20 1.382(4) .
C19 N3 1.432(4) .
C20 C21 1.375(4) .
C20 H20 0.9300 .
C21 C22 1.390(5) .
C21 H21 0.9300 .
C22 O1 1.366(4) .
C22 C23 1.370(5) .
C23 C24 1.390(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O1 1.423(5) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O2 1.417(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N4 1.140(5) .
C28 N5 1.344(4) .
C28 C33 1.418(5) .
C28 C29 1.429(4) .
C29 C30 1.364(5) .
C29 C54 1.429(5) .
C30 C31 1.401(5) .
C30 H30 0.9300 .
C31 C32 1.381(4) .
C31 H31 0.9300 .
C32 C33 1.432(5) .
C32 C34 1.470(5) .
C33 N6 1.355(4) .
C34 C35 1.395(5) .
C34 C39 1.400(4) .
C35 C36 1.368(5) .
C35 H35 0.9300 .
C36 C37 1.405(5) .
C36 H36 0.9300 .
C37 C38 1.392(5) .
C37 N7 1.403(4) .
C38 C39 1.371(5) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.380(5) .
C40 C45 1.394(5) .
C40 H40 0.9300 .
C41 C42 1.377(5) .
C41 H41 0.9300 .
C42 O4 1.363(4) .
C42 C43 1.389(5) .
C43 C44 1.365(5) .
C43 H43 0.9300 .
C44 C45 1.383(5) .
C44 H44 0.9300 .
C45 N7 1.425(4) .
C46 C47 1.380(5) .
C46 C51 1.381(5) .
C46 N7 1.432(4) .
C47 C48 1.377(5) .
C47 H47 0.9300 .
C48 C49 1.380(5) .
C48 H48 0.9300 .
C49 O3 1.370(4) .
C49 C50 1.378(5) .
C50 C51 1.377(5) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 O3 1.431(5) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 O4 1.422(4) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 N8 1.146(5) .
C55 N9 1.355(4) .
C55 C56 1.418(4) .
C55 C60 1.421(4) .
C56 C57 1.372(4) .
C56 C81 1.425(5) .
C57 C58 1.408(5) .
C57 H57 0.9300 .
C58 C59 1.365(4) .
C58 H58 0.9300 .
C59 C60 1.437(4) .
C59 C61 1.467(4) .
C60 N10 1.348(4) .
C61 C66 1.392(4) .
C61 C62 1.395(4) .
C62 C63 1.369(5) .
C62 H62 0.9300 .
C63 C64 1.391(5) .
C63 H63 0.9300 .
C64 C65 1.395(4) .
C64 N11 1.395(4) .
C65 C66 1.369(4) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C72 1.379(5) .
C67 C68 1.389(5) .
C67 H67 0.9300 .
C68 C69 1.377(5) .
C68 H68 0.9300 .
C69 O6 1.362(4) .
C69 C70 1.371(5) .
C70 C71 1.378(5) .
C70 H70 0.9300 .
C71 C72 1.375(5) .
C71 H71 0.9300 .
C72 N11 1.432(4) .
C73 C74 1.374(5) .
C73 C78 1.375(5) .
C73 N11 1.431(4) .
C74 C75 1.371(5) .
C74 H74 0.9300 .
C75 C76 1.381(5) .
C75 H75 0.9300 .
C76 O5 1.365(4) .
C76 C77 1.367(5) .
C77 C78 1.376(5) .
C77 H77 0.9300 .
C78 H78 0.9300 .
C79 O5 1.417(5) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 O6 1.416(5) .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 N12 1.143(4) .
C82 N13 1.351(4) .
C82 C87 1.421(4) .
C82 C83 1.422(5) .
C83 C84 1.371(5) .
C83 C108 1.427(5) .
C84 C85 1.402(5) .
C84 H84 0.9300 .
C85 C86 1.367(5) .
C85 H85 0.9300 .
C86 C87 1.444(4) .
C86 C88 1.479(4) .
C87 N14 1.340(4) .
C88 C89 1.387(4) .
C88 C93 1.397(4) .
C89 C90 1.374(5) .
C89 H89 0.9300 .
C90 C91 1.400(4) .
C90 H90 0.9300 .
C91 N15 1.386(4) .
C91 C92 1.398(5) .
C92 C93 1.375(5) .
C92 H92 0.9300 .
C93 H93 0.9300 .
C94 C95 1.384(5) .
C94 C99 1.388(5) .
C94 N15 1.422(4) .
C95 C96 1.390(5) .
C95 H95 0.9300 .
C96 C97 1.375(5) .
C96 H96 0.9300 .
C97 C98 1.384(5) .
C97 O8 1.384(4) .
C98 C99 1.374(5) .
C98 H98 0.9300 .
C99 H99 0.9300 .
C100 C105 1.370(5) .
C100 C101 1.381(5) .
C100 N15 1.440(4) .
C101 C102 1.371(4) .
C101 H101 0.9300 .
C102 C103 1.379(5) .
C102 H102 0.9300 .
C103 O7 1.370(4) .
C103 C104 1.375(5) .
C104 C105 1.386(5) .
C104 H104 0.9300 .
C105 H105 0.9300 .
C106 O7 1.416(5) .
C106 H10D 0.9600 .
C106 H10E 0.9600 .
C106 H10F 0.9600 .
C107 O8 1.406(5) .
C107 H10A 0.9600 .
C107 H10B 0.9600 .
C107 H10C 0.9600 .
C108 N16 1.149(4) .
N1 S1 1.614(3) .
N2 S1 1.601(3) .
N5 S2 1.609(3) .
N6 S2 1.606(3) .
N9 S3 1.611(3) .
N10 S3 1.608(3) .
N13 S4 1.609(3) .
N14 S4 1.609(3) .
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
N1 C1 C2 C3 -177.9(3)
C6 C1 C2 C3 1.8(5)
N1 C1 C2 C27 3.8(5)
C6 C1 C2 C27 -176.5(3)
C27 C2 C3 C4 176.5(3)
C1 C2 C3 C4 -1.8(5)
C2 C3 C4 C5 -0.3(5)
C3 C4 C5 C6 2.3(5)
C3 C4 C5 C7 -178.2(3)
N1 C1 C6 N2 -1.4(4)
C2 C1 C6 N2 178.8(3)
N1 C1 C6 C5 179.9(3)
C2 C1 C6 C5 0.2(5)
C4 C5 C6 N2 179.3(3)
C7 C5 C6 N2 -0.2(5)
C4 C5 C6 C1 -2.2(4)
C7 C5 C6 C1 178.3(3)
C4 C5 C7 C8 -144.6(3)
C6 C5 C7 C8 34.9(5)
C4 C5 C7 C12 34.2(5)
C6 C5 C7 C12 -146.3(3)
C12 C7 C8 C9 -1.8(5)
C5 C7 C8 C9 177.0(3)
C7 C8 C9 C10 3.3(5)
C8 C9 C10 N3 179.6(3)
C8 C9 C10 C11 -2.4(5)
N3 C10 C11 C12 178.4(3)
C9 C10 C11 C12 0.3(5)
C10 C11 C12 C7 1.1(5)
C8 C7 C12 C11 -0.4(5)
C5 C7 C12 C11 -179.3(3)
C18 C13 C14 C15 3.0(5)
C13 C14 C15 O2 179.3(3)
C13 C14 C15 C16 -0.8(5)
O2 C15 C16 C17 178.0(3)
C14 C15 C16 C17 -1.9(5)
C15 C16 C17 C18 2.6(5)
C14 C13 C18 C17 -2.4(5)
C14 C13 C18 N3 -179.7(3)
C16 C17 C18 C13 -0.4(5)
C16 C17 C18 N3 177.1(3)
C24 C19 C20 C21 1.2(5)
N3 C19 C20 C21 -175.0(3)
C19 C20 C21 C22 -0.5(5)
C20 C21 C22 O1 179.6(3)
C20 C21 C22 C23 -0.1(5)
O1 C22 C23 C24 -179.8(3)
C21 C22 C23 C24 0.0(5)
C20 C19 C24 C23 -1.4(5)
N3 C19 C24 C23 174.9(3)
C22 C23 C24 C19 0.8(5)
C3 C2 C27 N4 -23(10)
C1 C2 C27 N4 156(10)
N5 C28 C29 C30 178.1(3)
C33 C28 C29 C30 0.0(5)
N5 C28 C29 C54 -1.7(5)
C33 C28 C29 C54 -179.7(3)
C54 C29 C30 C31 -178.8(3)
C28 C29 C30 C31 1.4(5)
C29 C30 C31 C32 -1.6(5)
C30 C31 C32 C33 0.3(5)
C30 C31 C32 C34 177.7(3)
N5 C28 C33 N6 -0.8(4)
C29 C28 C33 N6 177.5(3)
N5 C28 C33 C32 -179.6(3)
C29 C28 C33 C32 -1.3(5)
C31 C32 C33 N6 -177.5(3)
C34 C32 C33 N6 5.2(5)
C31 C32 C33 C28 1.1(4)
C34 C32 C33 C28 -176.2(3)
C31 C32 C34 C35 29.1(4)
C33 C32 C34 C35 -153.7(3)
C31 C32 C34 C39 -148.1(3)
C33 C32 C34 C39 29.0(5)
C39 C34 C35 C36 2.8(5)
C32 C34 C35 C36 -174.7(3)
C34 C35 C36 C37 1.3(5)
C35 C36 C37 C38 -4.1(5)
C35 C36 C37 N7 175.1(3)
N7 C37 C38 C39 -176.4(3)
C36 C37 C38 C39 2.8(5)
C37 C38 C39 C34 1.4(5)
C35 C34 C39 C38 -4.1(5)
C32 C34 C39 C38 173.2(3)
C45 C40 C41 C42 2.1(5)
C40 C41 C42 O4 -178.0(3)
C40 C41 C42 C43 1.8(5)
O4 C42 C43 C44 176.1(3)
C41 C42 C43 C44 -3.7(5)
C42 C43 C44 C45 1.7(5)
C43 C44 C45 C40 2.2(5)
C43 C44 C45 N7 -177.6(3)
C41 C40 C45 C44 -4.1(5)
C41 C40 C45 N7 175.7(3)
C51 C46 C47 C48 -0.7(5)
N7 C46 C47 C48 -179.9(3)
C46 C47 C48 C49 3.3(6)
C47 C48 C49 O3 177.4(3)
C47 C48 C49 C50 -3.3(6)
O3 C49 C50 C51 -180.0(4)
C48 C49 C50 C51 0.7(6)
C49 C50 C51 C46 1.9(6)
C47 C46 C51 C50 -1.9(6)
N7 C46 C51 C50 177.3(3)
C30 C29 C54 N8 -17(12)
C28 C29 C54 N8 162(12)
N9 C55 C56 C57 -176.9(3)
C60 C55 C56 C57 0.7(5)
N9 C55 C56 C81 1.2(5)
C60 C55 C56 C81 178.8(3)
C55 C56 C57 C58 -1.6(5)
C81 C56 C57 C58 -179.6(3)
C56 C57 C58 C59 1.5(5)
C57 C58 C59 C60 -0.4(5)
C57 C58 C59 C61 177.6(3)
N9 C55 C60 N10 1.6(4)
C56 C55 C60 N10 -176.2(3)
N9 C55 C60 C59 178.1(3)
C56 C55 C60 C59 0.3(5)
C58 C59 C60 N10 175.5(3)
C61 C59 C60 N10 -2.5(5)
C58 C59 C60 C55 -0.4(4)
C61 C59 C60 C55 -178.5(3)
C58 C59 C61 C66 148.7(3)
C60 C59 C61 C66 -33.4(5)
C58 C59 C61 C62 -28.6(5)
C60 C59 C61 C62 149.3(3)
C66 C61 C62 C63 -0.4(5)
C59 C61 C62 C63 177.1(3)
C61 C62 C63 C64 0.0(5)
C62 C63 C64 C65 0.6(5)
C62 C63 C64 N11 -179.1(3)
C63 C64 C65 C66 -0.8(5)
N11 C64 C65 C66 178.9(3)
C64 C65 C66 C61 0.4(5)
C62 C61 C66 C65 0.2(5)
C59 C61 C66 C65 -177.2(3)
C72 C67 C68 C69 -0.6(6)
C67 C68 C69 O6 -177.6(4)
C67 C68 C69 C70 1.7(6)
O6 C69 C70 C71 177.7(4)
C68 C69 C70 C71 -1.6(6)
C69 C70 C71 C72 0.3(7)
C70 C71 C72 C67 0.8(6)
C70 C71 C72 N11 -177.4(4)
C68 C67 C72 C71 -0.7(5)
C68 C67 C72 N11 177.5(3)
C78 C73 C74 C75 2.4(5)
N11 C73 C74 C75 -176.5(3)
C73 C74 C75 C76 -1.2(6)
C74 C75 C76 O5 -178.8(3)
C74 C75 C76 C77 -0.7(6)
O5 C76 C77 C78 179.2(3)
C75 C76 C77 C78 1.2(5)
C76 C77 C78 C73 0.1(6)
C74 C73 C78 C77 -1.9(5)
N11 C73 C78 C77 177.0(3)
C57 C56 C81 N12 165(15)
C55 C56 C81 N12 -13(16)
N13 C82 C83 C84 178.9(3)
C87 C82 C83 C84 -1.4(5)
N13 C82 C83 C108 -1.3(5)
C87 C82 C83 C108 178.4(3)
C82 C83 C84 C85 1.9(5)
C108 C83 C84 C85 -177.9(3)
C83 C84 C85 C86 -0.2(6)
C84 C85 C86 C87 -2.0(5)
C84 C85 C86 C88 176.9(3)
N13 C82 C87 N14 -1.5(4)
C83 C82 C87 N14 178.7(3)
N13 C82 C87 C86 178.9(3)
C83 C82 C87 C86 -0.8(5)
C85 C86 C87 N14 -177.1(3)
C88 C86 C87 N14 4.0(5)
C85 C86 C87 C82 2.4(4)
C88 C86 C87 C82 -176.5(3)
C85 C86 C88 C89 -139.1(4)
C87 C86 C88 C89 39.7(5)
C85 C86 C88 C93 35.9(5)
C87 C86 C88 C93 -145.2(3)
C93 C88 C89 C90 -0.2(5)
C86 C88 C89 C90 174.9(3)
C88 C89 C90 C91 0.3(5)
C89 C90 C91 N15 -178.2(3)
C89 C90 C91 C92 1.3(5)
N15 C91 C92 C93 176.5(3)
C90 C91 C92 C93 -2.9(5)
C91 C92 C93 C88 3.0(5)
C89 C88 C93 C92 -1.4(5)
C86 C88 C93 C92 -176.7(3)
C99 C94 C95 C96 -0.8(5)
N15 C94 C95 C96 -178.5(3)
C94 C95 C96 C97 -0.2(5)
C95 C96 C97 C98 0.5(5)
C95 C96 C97 O8 179.4(3)
C96 C97 C98 C99 0.3(5)
O8 C97 C98 C99 -178.8(3)
C97 C98 C99 C94 -1.3(5)
C95 C94 C99 C98 1.5(5)
N15 C94 C99 C98 179.3(3)
C105 C100 C101 C102 0.2(5)
N15 C100 C101 C102 179.2(3)
C100 C101 C102 C103 0.5(5)
C101 C102 C103 O7 -179.2(3)
C101 C102 C103 C104 -0.2(5)
O7 C103 C104 C105 178.2(3)
C102 C103 C104 C105 -0.7(5)
C101 C100 C105 C104 -1.1(5)
N15 C100 C105 C104 179.8(3)
C103 C104 C105 C100 1.4(5)
C84 C83 C108 N16 168(10)
C82 C83 C108 N16 -12(10)
C6 C1 N1 S1 0.7(3)
C2 C1 N1 S1 -179.5(3)
C1 C6 N2 S1 1.3(3)
C5 C6 N2 S1 179.9(3)
C11 C10 N3 C18 154.0(3)
C9 C10 N3 C18 -28.1(5)
C11 C10 N3 C19 -23.3(4)
C9 C10 N3 C19 154.7(3)
C13 C18 N3 C10 -24.0(5)
C17 C18 N3 C10 158.7(3)
C13 C18 N3 C19 153.2(3)
C17 C18 N3 C19 -24.1(4)
C24 C19 N3 C10 -69.2(4)
C20 C19 N3 C10 107.0(3)
C24 C19 N3 C18 113.3(3)
C20 C19 N3 C18 -70.4(4)
C33 C28 N5 S2 0.6(3)
C29 C28 N5 S2 -177.6(3)
C28 C33 N6 S2 0.6(3)
C32 C33 N6 S2 179.3(3)
C38 C37 N7 C45 147.2(3)
C36 C37 N7 C45 -32.0(5)
C38 C37 N7 C46 -29.3(5)
C36 C37 N7 C46 151.5(3)
C44 C45 N7 C37 140.7(3)
C40 C45 N7 C37 -39.1(5)
C44 C45 N7 C46 -42.8(5)
C40 C45 N7 C46 137.4(3)
C47 C46 N7 C37 136.6(4)
C51 C46 N7 C37 -42.6(5)
C47 C46 N7 C45 -39.9(5)
C51 C46 N7 C45 140.9(4)
C56 C55 N9 S3 176.6(3)
C60 C55 N9 S3 -1.2(3)
C55 C60 N10 S3 -1.2(3)
C59 C60 N10 S3 -177.5(3)
C63 C64 N11 C73 -149.9(3)
C65 C64 N11 C73 30.4(5)
C63 C64 N11 C72 28.0(5)
C65 C64 N11 C72 -151.7(3)
C74 C73 N11 C64 -132.1(4)
C78 C73 N11 C64 49.0(5)
C74 C73 N11 C72 50.0(4)
C78 C73 N11 C72 -128.9(4)
C71 C72 N11 C64 -128.8(4)
C67 C72 N11 C64 53.0(5)
C71 C72 N11 C73 49.1(5)
C67 C72 N11 C73 -129.1(4)
C87 C82 N13 S4 0.7(3)
C83 C82 N13 S4 -179.5(3)
C82 C87 N14 S4 1.5(3)
C86 C87 N14 S4 -179.0(3)
C92 C91 N15 C94 160.2(3)
C90 C91 N15 C94 -20.3(5)
C92 C91 N15 C100 -24.4(5)
C90 C91 N15 C100 155.1(3)
C95 C94 N15 C91 -45.2(5)
C99 C94 N15 C91 137.2(3)
C95 C94 N15 C100 139.3(3)
C99 C94 N15 C100 -38.3(5)
C105 C100 N15 C91 -57.0(5)
C101 C100 N15 C91 124.0(4)
C105 C100 N15 C94 118.7(4)
C101 C100 N15 C94 -60.4(4)
C23 C22 O1 C25 5.6(5)
C21 C22 O1 C25 -174.2(4)
C16 C15 O2 C26 179.3(3)
C14 C15 O2 C26 -0.9(5)
C50 C49 O3 C52 9.7(5)
C48 C49 O3 C52 -170.9(3)
C41 C42 O4 C53 -2.1(5)
C43 C42 O4 C53 178.1(4)
C77 C76 O5 C79 4.0(5)
C75 C76 O5 C79 -178.0(4)
C70 C69 O6 C80 -177.8(4)
C68 C69 O6 C80 1.5(6)
C104 C103 O7 C106 -6.8(5)
C102 C103 O7 C106 172.1(3)
C96 C97 O8 C107 -10.2(5)
C98 C97 O8 C107 168.8(3)
C6 N2 S1 N1 -0.8(3)
C1 N1 S1 N2 0.0(3)
C33 N6 S2 N5 -0.2(3)
C28 N5 S2 N6 -0.2(3)
C60 N10 S3 N9 0.5(3)
C55 N9 S3 N10 0.4(3)
C87 N14 S4 N13 -1.0(2)
C82 N13 S4 N14 0.1(2)
