#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:43:33 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715633.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_7715633
loop_
_publ_author_name
'Ikeshita, Masahiro'
'Ma, Shing Cho'
'Muller, Gilles'
'Naota, Takeshi'
_publ_section_title
;
 Linker-dependent control of the chiroptical properties of
 polymethylene-vaulted
 trans-bis[(β-iminomethyl)naphthoxy]platinum(II) complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7775
_journal_page_last               7787
_journal_paper_doi               10.1039/d4dt00273c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H46 N2 O2 Pt'
_chemical_formula_sum            'C38 H46 N2 O2 Pt'
_chemical_formula_weight         757.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.2220
_cell_angle_gamma                90.0000
_cell_formula_units_Z            24
_cell_length_a                   60.9119
_cell_length_b                   14.2042
_cell_length_c                   24.0607
_cell_measurement_reflns_used    66633
_cell_measurement_temperature    113
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      1.93
_cell_volume                     20784.526
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            195348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.555
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9168.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.98
_refine_diff_density_min         -2.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         23855
_refine_ls_number_restraints     584
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1005P)²+123.2095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11711
_reflns_number_total             23855
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt00273c2.cif
_cod_data_source_block           xcalibur_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7715625--7715636.cif.'
_cod_original_cell_volume        20784.5263
_cod_database_code               7715633
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
PT1 Pt 0.53623(2) 0.65387(3) 0.52366(2) 0.07282(15) Uani 1 1 d . . . . .
PT2 Pt 0.70529(2) 0.59571(3) 0.48058(2) 0.08839(18) Uani 1 1 d . . . . .
PT3 Pt 0.64112(2) 0.19651(4) 0.52789(3) 0.1149(2) Uani 1 1 d . . . . .
O1 O 0.68574(14) 0.6428(5) 0.5380(4) 0.107(3) Uani 1 1 d . . . . .
O2 O 0.52063(13) 0.6345(8) 0.5919(3) 0.128(4) Uani 1 1 d . . . . .
O3 O 0.72523(15) 0.5519(5) 0.4235(4) 0.113(3) Uani 1 1 d . . . . .
O5 O 0.55275(15) 0.6720(10) 0.4576(4) 0.164(5) Uani 1 1 d . . . . .
O6 O 0.66098(15) 0.1880(8) 0.4651(5) 0.145(4) Uani 1 1 d . . . . .
O34 O 0.62178(17) 0.1987(6) 0.5878(5) 0.133(3) Uani 1 1 d . U . . .
N4 N 0.62361(19) 0.2954(8) 0.4841(5) 0.115(3) Uani 1 1 d . . . . .
N8 N 0.56383(14) 0.6708(6) 0.5724(4) 0.087(3) Uani 1 1 d . . . . .
N23 N 0.71418(16) 0.7289(7) 0.4715(4) 0.097(3) Uani 1 1 d . . . . .
N26 N 0.6590(2) 0.1023(8) 0.5735(5) 0.121(4) Uani 1 1 d . . . . .
N30 N 0.50862(14) 0.6347(8) 0.4753(3) 0.095(3) Uani 1 1 d . . . . .
N37 N 0.69580(19) 0.4619(6) 0.4913(4) 0.110(3) Uani 1 1 d . . . . .
C7 C 0.8114(2) 0.6878(11) 0.3090(5) 0.112(4) Uani 1 1 d D . . . .
H7 H 0.823913 0.717823 0.295253 0.135 Uiso 1 1 calc R U . . .
C9 C 0.7635(2) 0.7421(9) 0.3931(5) 0.112(4) Uani 1 1 d D . . . .
H9 H 0.765469 0.807595 0.399554 0.135 Uiso 1 1 calc R U . . .
C10 C 0.57394(18) 0.6478(11) 0.4528(5) 0.111(4) Uani 1 1 d D . . . .
C11 C 0.7114(2) 0.3476(10) 0.3579(5) 0.120(3) Uani 1 1 d D U . . .
H11A H 0.723739 0.390868 0.351591 0.144 Uiso 1 1 calc R U . . .
H11B H 0.717565 0.289295 0.375041 0.144 Uiso 1 1 calc R U . . .
C12 C 0.80736(19) 0.5941(10) 0.2965(5) 0.099(4) Uani 1 1 d D . . . .
H12 H 0.817021 0.561486 0.273546 0.119 Uiso 1 1 calc R U . . .
C13 C 0.6315(3) 0.2698(14) 0.3298(7) 0.212(5) Uani 1 1 d D U . . .
H13A H 0.647181 0.287770 0.334815 0.254 Uiso 1 1 calc R U . . .
H13B H 0.623245 0.322372 0.311473 0.254 Uiso 1 1 calc R U . . .
C14 C 0.64293(18) 0.5962(8) 0.6330(4) 0.087(3) Uani 1 1 d D . . . .
C15 C 0.49135(17) 0.6233(11) 0.6508(5) 0.111(4) Uani 1 1 d D . . . .
H15 H 0.501553 0.629463 0.681979 0.133 Uiso 1 1 calc R U . . .
C16 C 0.62997(17) 0.6468(10) 0.6694(5) 0.102(4) Uani 1 1 d D . . . .
H16 H 0.631546 0.713138 0.672861 0.122 Uiso 1 1 calc R U . . .
C17 C 0.77477(18) 0.5957(8) 0.3498(4) 0.092(3) Uani 1 1 d D . . . .
C18 C 0.67192(19) 0.5923(8) 0.5654(5) 0.089(3) Uani 1 1 d D . . . .
C19 C 0.77889(18) 0.6926(9) 0.3622(5) 0.097(4) Uani 1 1 d D . . . .
C20 C 0.58317(17) 0.6573(8) 0.5540(5) 0.082(3) Uani 1 1 d . . . . .
H20 H 0.595132 0.660536 0.581019 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7310(2) 0.7541(8) 0.4437(5) 0.101(4) Uani 1 1 d . . . . .
H21 H 0.733919 0.819723 0.442755 0.121 Uiso 1 1 calc R U . . .
C22 C 0.43911(19) 0.6006(11) 0.7216(6) 0.118(5) Uani 1 1 d D . . . .
H22 H 0.434077 0.603350 0.758238 0.141 Uiso 1 1 calc R U . . .
C24 C 0.75687(18) 0.5504(8) 0.3723(5) 0.094(3) Uani 1 1 d D . . . .
H24 H 0.754758 0.485018 0.365726 0.112 Uiso 1 1 calc R U . . .
C25 C 0.49926(16) 0.6262(8) 0.5971(4) 0.082(3) Uani 1 1 d D . . . .
C27 C 0.78971(18) 0.5469(10) 0.3165(5) 0.102(4) Uani 1 1 d D . . . .
H27 H 0.787483 0.482109 0.308066 0.122 Uiso 1 1 calc R U . . .
C28 C 0.6898(3) 0.4097(11) 0.2728(7) 0.146(4) Uani 1 1 d D U . . .
H28A H 0.681869 0.388561 0.237949 0.175 Uiso 1 1 calc R U . . .
H28B H 0.678665 0.437112 0.296681 0.175 Uiso 1 1 calc R U . . .
C29 C 0.46922(16) 0.6118(8) 0.6602(4) 0.083(3) Uani 1 1 d D . . . .
C31 C 0.4610(2) 0.6139(12) 0.7136(5) 0.125(5) Uani 1 1 d D . . . .
H31 H 0.470919 0.624697 0.744955 0.150 Uiso 1 1 calc R U . . .
C32 C 0.7104(2) 0.0948(8) 0.4092(7) 0.111(4) Uani 1 1 d D . . . .
C33 C 0.6891(2) 0.1363(9) 0.4129(7) 0.126(5) Uani 1 1 d D . . . .
H33 H 0.681640 0.161879 0.380658 0.151 Uiso 1 1 calc R U . . .
C35 C 0.5682(2) 0.3777(9) 0.6148(6) 0.120(3) Uani 1 1 d D U . . .
C36 C 0.65852(18) 0.6422(8) 0.6004(5) 0.093(3) Uani 1 1 d D . . . .
H36 H 0.659860 0.708712 0.602434 0.112 Uiso 1 1 calc R U . . .
C38 C 0.7975(2) 0.7381(10) 0.3412(6) 0.121(5) Uani 1 1 d D . . . .
H38 H 0.800378 0.802520 0.349318 0.145 Uiso 1 1 calc R U . . .
C39 C 0.7418(2) 0.5996(8) 0.4045(5) 0.100(4) Uani 1 1 d D . . . .
C40 C 0.7204(3) 0.0919(9) 0.3580(7) 0.124(5) Uani 1 1 d D . . . .
H40 H 0.713145 0.119606 0.326097 0.149 Uiso 1 1 calc R U . . .
C41 C 0.74543(17) 0.6958(7) 0.4145(5) 0.086(3) Uani 1 1 d D . . . .
C42 C 0.60396(19) 0.6200(14) 0.3923(5) 0.142(6) Uani 1 1 d D . . . .
C43 C 0.6995(3) 0.3237(11) 0.3022(6) 0.137(3) Uani 1 1 d D U . . .
H43A H 0.710051 0.293232 0.277915 0.165 Uiso 1 1 calc R U . . .
H43B H 0.687658 0.278003 0.308467 0.165 Uiso 1 1 calc R U . . .
C44 C 0.5625(2) 0.6988(11) 0.6299(6) 0.128(4) Uani 1 1 d D U . . .
H44A H 0.577603 0.702596 0.647190 0.153 Uiso 1 1 calc R U . . .
H44B H 0.554660 0.648860 0.649613 0.153 Uiso 1 1 calc R U . . .
C45 C 0.58872(15) 0.6384(7) 0.4990(4) 0.078(3) Uani 1 1 d D . . . .
C46 C 0.64058(18) 0.4990(9) 0.6293(4) 0.096(4) Uani 1 1 d D . . . .
C47 C 0.61865(18) 0.6075(9) 0.4375(5) 0.096(3) Uani 1 1 d D . . . .
C48 C 0.7407(3) 0.0492(11) 0.3535(9) 0.151(6) Uani 1 1 d D . . . .
H48 H 0.746827 0.043389 0.318290 0.181 Uiso 1 1 calc R U . . .
C49 C 0.61041(17) 0.6200(9) 0.4901(5) 0.096(3) Uani 1 1 d D . . . .
H49 H 0.620431 0.615461 0.521724 0.115 Uiso 1 1 calc R U . . .
C50 C 0.7009(2) 0.8087(9) 0.4933(5) 0.112(3) Uani 1 1 d D U . . .
H50A H 0.709683 0.867366 0.492847 0.135 Uiso 1 1 calc R U . . .
H50B H 0.697564 0.795495 0.532280 0.135 Uiso 1 1 calc R U . . .
C51 C 0.5745(2) 0.3048(9) 0.6531(6) 0.130(3) Uani 1 1 d D U . . .
C52 C 0.6793(2) 0.1392(9) 0.4646(7) 0.118(5) Uani 1 1 d D . . . .
C53 C 0.5816(2) 0.6386(19) 0.3998(6) 0.206(12) Uani 1 1 d D . . . .
H53 H 0.571632 0.645003 0.368240 0.248 Uiso 1 1 calc R U . . .
C54 C 0.5798(2) 0.3858(9) 0.5669(6) 0.113(3) Uani 1 1 d D U . . .
H54 H 0.575579 0.433368 0.540618 0.136 Uiso 1 1 calc R U . . .
C55 C 0.45399(15) 0.5934(10) 0.6157(4) 0.102(4) Uani 1 1 d D . . . .
C56 C 0.5508(2) 0.4379(10) 0.6258(7) 0.128(3) Uani 1 1 d D U . . .
H56 H 0.546091 0.484913 0.599718 0.154 Uiso 1 1 calc R U . . .
C57 C 0.5103(4) 0.9322(16) 0.3360(10) 0.216(5) Uani 1 1 d D U . . .
H57A H 0.509765 0.933651 0.377000 0.259 Uiso 1 1 calc R U . . .
H57B H 0.495037 0.936272 0.319508 0.259 Uiso 1 1 calc R U . . .
C58 C 0.48437(15) 0.6131(9) 0.5505(5) 0.087(3) Uani 1 1 d D . . . .
C59 C 0.6126(2) 0.5013(12) 0.6945(5) 0.128(6) Uani 1 1 d D . . . .
H59 H 0.601770 0.470430 0.714799 0.154 Uiso 1 1 calc R U . . .
C60 C 0.6957(2) 0.3942(10) 0.3980(5) 0.120(3) Uani 1 1 d D U . . .
H60A H 0.693038 0.460701 0.387280 0.144 Uiso 1 1 calc R U . . .
H60B H 0.681377 0.360887 0.396285 0.144 Uiso 1 1 calc R U . . .
C61 C 0.5632(3) 0.2936(11) 0.7029(7) 0.142(3) Uani 1 1 d D U . . .
H61 H 0.566921 0.243691 0.727952 0.170 Uiso 1 1 calc R U . . .
C62 C 0.4244(2) 0.5835(17) 0.6779(6) 0.181(10) Uani 1 1 d D . . . .
H62 H 0.409171 0.577217 0.683560 0.218 Uiso 1 1 calc R U . . .
C63 C 0.6859(3) 0.8518(12) 0.3975(6) 0.150(4) Uani 1 1 d D U . . .
H63A H 0.697831 0.899066 0.400364 0.180 Uiso 1 1 calc R U . . .
H63B H 0.691347 0.795992 0.377860 0.180 Uiso 1 1 calc R U . . .
C64 C 0.6490(2) 0.5801(10) 0.3755(6) 0.122(5) Uani 1 1 d D . . . .
H64 H 0.663816 0.563337 0.370547 0.146 Uiso 1 1 calc R U . . .
C65 C 0.62545(19) 0.4482(10) 0.6609(5) 0.112(4) Uani 1 1 d D . . . .
H65 H 0.624248 0.381585 0.658925 0.134 Uiso 1 1 calc R U . . .
C66 C 0.66948(19) 0.4949(8) 0.5610(5) 0.095(3) Uani 1 1 d D . . . .
C67 C 0.6890(2) 0.0950(8) 0.5120(7) 0.110(5) Uani 1 1 d D . . . .
C68 C 0.46249(16) 0.5949(12) 0.5627(4) 0.123(5) Uani 1 1 d D . . . .
H68 H 0.452433 0.582403 0.531997 0.148 Uiso 1 1 calc R U . . .
C69 C 0.6779(3) 0.0746(10) 0.5602(7) 0.118(5) Uani 1 1 d . . . . .
H69 H 0.685555 0.034650 0.586415 0.142 Uiso 1 1 calc R U . . .
C70 C 0.6316(3) -0.0039(12) 0.6089(8) 0.179(5) Uani 1 1 d D U . . .
H70A H 0.624863 -0.027272 0.642765 0.215 Uiso 1 1 calc R U . . .
H70B H 0.620098 0.029324 0.585562 0.215 Uiso 1 1 calc R U . . .
C71 C 0.6535(2) 0.4493(9) 0.5927(5) 0.106(4) Uani 1 1 d D . . . .
H71 H 0.651474 0.383272 0.588910 0.127 Uiso 1 1 calc R U . . .
C72 C 0.6503(3) 0.0624(13) 0.6246(8) 0.174(5) Uani 1 1 d D U . . .
H72A H 0.645064 0.113813 0.648227 0.209 Uiso 1 1 calc R U . . .
H72B H 0.662117 0.027998 0.646006 0.209 Uiso 1 1 calc R U . . .
C73 C 0.5596(3) 0.8738(11) 0.6074(8) 0.158(4) Uani 1 1 d D U . . .
H73A H 0.557305 0.862231 0.566891 0.190 Uiso 1 1 calc R U . . .
H73B H 0.575623 0.880874 0.616184 0.190 Uiso 1 1 calc R U . . .
C74 C 0.5103(3) 0.7483(13) 0.3984(6) 0.161(4) Uani 1 1 d D U . . .
H74A H 0.522993 0.780416 0.417787 0.193 Uiso 1 1 calc R U . . .
H74B H 0.496627 0.780254 0.408281 0.193 Uiso 1 1 calc R U . . .
C75 C 0.7052(3) 0.4857(12) 0.2586(8) 0.166(4) Uani 1 1 d D U . . .
H75A H 0.718898 0.455984 0.247158 0.199 Uiso 1 1 calc R U . . .
H75B H 0.708912 0.522309 0.292874 0.199 Uiso 1 1 calc R U . . .
C76 C 0.60401(19) 0.2564(8) 0.5951(5) 0.124(3) Uani 1 1 d D U . . .
C77 C 0.49023(17) 0.6195(11) 0.4946(5) 0.110(4) Uani 1 1 d . . . . .
H77 H 0.478447 0.611055 0.467465 0.132 Uiso 1 1 calc R U . . .
C78 C 0.6794(2) 0.8223(11) 0.4580(6) 0.135(4) Uani 1 1 d D U . . .
H78A H 0.670404 0.872123 0.474353 0.162 Uiso 1 1 calc R U . . .
H78B H 0.670825 0.763120 0.456476 0.162 Uiso 1 1 calc R U . . .
C79 C 0.5920(2) 0.2433(9) 0.6435(5) 0.127(3) Uani 1 1 d D U . . .
H79 H 0.595712 0.193934 0.668873 0.152 Uiso 1 1 calc R U . . .
C80 C 0.64127(18) 0.5920(10) 0.4286(6) 0.114(4) Uani 1 1 d D . . . .
H80 H 0.651493 0.589648 0.459908 0.137 Uiso 1 1 calc R U . . .
C81 C 0.7520(3) 0.0146(12) 0.4018(10) 0.156(7) Uani 1 1 d D . . . .
H81 H 0.766377 -0.010125 0.399682 0.187 Uiso 1 1 calc R U . . .
C82 C 0.7062(2) 0.3890(9) 0.4560(5) 0.118(3) Uani 1 1 d D U . . .
H82A H 0.703995 0.325581 0.471812 0.142 Uiso 1 1 calc R U . . .
H82B H 0.722173 0.400810 0.455218 0.142 Uiso 1 1 calc R U . . .
C83 C 0.6821(4) 0.8423(15) 0.2721(9) 0.197(5) Uani 1 1 d D U . . .
H83A H 0.692908 0.804096 0.294497 0.236 Uiso 1 1 calc R U . . .
H83B H 0.689607 0.874826 0.242190 0.236 Uiso 1 1 calc R U . . .
C84 C 0.6077(3) 0.3409(12) 0.5044(7) 0.133(5) Uani 1 1 d . . . . .
H84 H 0.601863 0.391131 0.482074 0.159 Uiso 1 1 calc R U . . .
C85 C 0.5466(3) 0.3569(10) 0.7144(7) 0.147(3) Uani 1 1 d D U . . .
H85 H 0.539270 0.352415 0.748184 0.176 Uiso 1 1 calc R U . . .
C86 C 0.5974(2) 0.3270(8) 0.5558(5) 0.114(3) Uani 1 1 d D U . . .
C87 C 0.5406(3) 0.4279(11) 0.6751(7) 0.141(3) Uani 1 1 d D U . . .
H87 H 0.529206 0.470417 0.683145 0.169 Uiso 1 1 calc R U . . .
C88 C 0.5510(2) 0.7920(11) 0.6392(7) 0.144(4) Uani 1 1 d D U . . .
H88A H 0.535152 0.784448 0.628622 0.172 Uiso 1 1 calc R U . . .
H88B H 0.552361 0.807131 0.679388 0.172 Uiso 1 1 calc R U . . .
C89 C 0.7095(2) 0.0565(9) 0.5079(7) 0.114(4) Uani 1 1 d D . . . .
H89 H 0.716397 0.028191 0.540188 0.137 Uiso 1 1 calc R U . . .
C90 C 0.6406(3) -0.0848(11) 0.5770(9) 0.185(5) Uani 1 1 d D U . . .
H90A H 0.650903 -0.121232 0.602084 0.222 Uiso 1 1 calc R U . . .
H90B H 0.649072 -0.059763 0.546284 0.222 Uiso 1 1 calc R U . . .
C91 C 0.5098(3) 0.6452(13) 0.4144(6) 0.146(4) Uani 1 1 d D U . . .
H91A H 0.496883 0.614556 0.395308 0.175 Uiso 1 1 calc R U . . .
H91B H 0.523205 0.613583 0.402259 0.175 Uiso 1 1 calc R U . . .
C92 C 0.7422(3) 0.0161(11) 0.4529(9) 0.141(6) Uani 1 1 d D . . . .
H92 H 0.749844 -0.010546 0.484609 0.169 Uiso 1 1 calc R U . . .
C93 C 0.61500(18) 0.5996(11) 0.6999(5) 0.106(4) Uani 1 1 d D . . . .
H93 H 0.606265 0.633383 0.724662 0.127 Uiso 1 1 calc R U . . .
C94 C 0.6744(4) 0.7087(15) 0.2102(9) 0.210(5) Uani 1 1 d D U . . .
H94A H 0.686078 0.740556 0.190358 0.252 Uiso 1 1 calc R U . . .
H94B H 0.663391 0.683853 0.181941 0.252 Uiso 1 1 calc R U . . .
C95 C 0.43218(19) 0.5755(19) 0.6249(6) 0.202(11) Uani 1 1 d D . . . .
H95 H 0.422392 0.557557 0.594585 0.243 Uiso 1 1 calc R U . . .
C96 C 0.6296(3) 0.3224(14) 0.4288(8) 0.187(6) Uani 1 1 d D U . . .
H96A H 0.645717 0.330571 0.428618 0.225 Uiso 1 1 calc R U . . .
H96B H 0.622552 0.383165 0.418381 0.225 Uiso 1 1 calc R U . . .
C97 C 0.6288(4) 0.1791(15) 0.2949(9) 0.230(5) Uani 1 1 d D U . . .
H97A H 0.635080 0.125265 0.316609 0.276 Uiso 1 1 calc R U . . .
H97B H 0.637124 0.185473 0.260833 0.276 Uiso 1 1 calc R U . . .
C98 C 0.6709(4) 0.9094(14) 0.3070(7) 0.180(4) Uani 1 1 d D U . . .
H98A H 0.656217 0.921252 0.288430 0.216 Uiso 1 1 calc R U . . .
H98B H 0.679118 0.969388 0.305757 0.216 Uiso 1 1 calc R U . . .
C99 C 0.6054(4) -0.1080(15) 0.5106(8) 0.207(5) Uani 1 1 d D U . . .
H99A H 0.591376 -0.143470 0.510871 0.248 Uiso 1 1 calc R U . . .
H99B H 0.602441 -0.042381 0.521912 0.248 Uiso 1 1 calc R U . . .
C100 C 0.6044(4) 0.1596(16) 0.2784(10) 0.248(6) Uani 1 1 d D U . . .
H10A H 0.595649 0.151732 0.311508 0.297 Uiso 1 1 calc R U . . .
H10B H 0.597890 0.210033 0.254392 0.297 Uiso 1 1 calc R U . . .
C101 C 0.6972(3) 0.5546(14) 0.2130(8) 0.181(4) Uani 1 1 d D U . . .
H10C H 0.709682 0.585062 0.195306 0.218 Uiso 1 1 calc R U . . .
H10D H 0.687576 0.523373 0.184067 0.218 Uiso 1 1 calc R U . . .
C102 C 0.6630(4) 0.7817(16) 0.2484(10) 0.208(5) Uani 1 1 d D U . . .
H10E H 0.652091 0.820432 0.226448 0.250 Uiso 1 1 calc R U . . .
H10F H 0.655486 0.749439 0.278487 0.250 Uiso 1 1 calc R U . . .
C103 C 0.7210(3) 0.0567(9) 0.4585(8) 0.129(6) Uani 1 1 d D . . . .
C104 C 0.6673(3) 0.8903(14) 0.3664(7) 0.172(4) Uani 1 1 d D U . . .
H10G H 0.663056 0.949880 0.384228 0.206 Uiso 1 1 calc R U . . .
H10H H 0.654828 0.846036 0.368373 0.206 Uiso 1 1 calc R U . . .
C105 C 0.6343(2) 0.5936(17) 0.3303(7) 0.174(9) Uani 1 1 d D . . . .
H105 H 0.639145 0.590487 0.293581 0.209 Uiso 1 1 calc R U . . .
C106 C 0.6221(3) 0.2463(14) 0.3863(7) 0.194(5) Uani 1 1 d D U . . .
H10I H 0.605840 0.244296 0.382346 0.233 Uiso 1 1 calc R U . . .
H10J H 0.627441 0.183747 0.399252 0.233 Uiso 1 1 calc R U . . .
C107 C 0.5125(3) 0.7498(14) 0.3344(6) 0.174(4) Uani 1 1 d D U . . .
H10K H 0.522925 0.700311 0.323715 0.209 Uiso 1 1 calc R U . . .
H10L H 0.498054 0.737171 0.315034 0.209 Uiso 1 1 calc R U . . .
C108 C 0.6123(2) 0.612(2) 0.3389(6) 0.251(16) Uani 1 1 d D . . . .
H108 H 0.602352 0.618685 0.307326 0.302 Uiso 1 1 calc R U . . .
C109 C 0.6133(4) -0.1085(16) 0.4542(9) 0.220(5) Uani 1 1 d D U . . .
H10M H 0.619735 -0.170973 0.446533 0.264 Uiso 1 1 calc R U . . .
H10N H 0.625099 -0.060864 0.451696 0.264 Uiso 1 1 calc R U . . .
C110 C 0.6848(4) 0.6233(15) 0.2463(9) 0.201(5) Uani 1 1 d D U . . .
H11C H 0.694770 0.649201 0.276369 0.241 Uiso 1 1 calc R U . . .
H11D H 0.672784 0.589451 0.264096 0.241 Uiso 1 1 calc R U . . .
C111 C 0.5948(4) -0.0872(19) 0.4100(8) 0.244(5) Uani 1 1 d D U . . .
H11E H 0.583065 -0.134887 0.412650 0.292 Uiso 1 1 calc R U . . .
H11F H 0.588427 -0.024869 0.417805 0.292 Uiso 1 1 calc R U . . .
C112 C 0.5207(4) 0.8444(14) 0.3182(9) 0.197(4) Uani 1 1 d D U . . .
H11G H 0.536390 0.847737 0.331535 0.236 Uiso 1 1 calc R U . . .
H11H H 0.520415 0.845636 0.277058 0.236 Uiso 1 1 calc R U . . .
C113 C 0.6065(5) 0.0666(15) 0.2463(10) 0.266(6) Uani 1 1 d D U . . .
H11I H 0.598262 0.079767 0.210575 0.320 Uiso 1 1 calc R U . . .
H11J H 0.622185 0.066372 0.237300 0.320 Uiso 1 1 calc R U . . .
C114 C 0.5206(5) 1.1025(18) 0.3488(11) 0.243(5) Uani 1 1 d D U . . .
H11K H 0.504702 1.116819 0.346106 0.291 Uiso 1 1 calc R U . . .
H11L H 0.528103 1.154440 0.329973 0.291 Uiso 1 1 calc R U . . .
C115 C 0.6812(2) 0.4358(9) 0.5235(5) 0.107(4) Uani 1 1 d . . . . .
H115 H 0.677487 0.370759 0.523047 0.128 Uiso 1 1 calc R U . . .
C116 C 0.6222(3) -0.1523(14) 0.5523(9) 0.200(5) Uani 1 1 d D U . . .
H11M H 0.629286 -0.205501 0.533753 0.240 Uiso 1 1 calc R U . . .
H11N H 0.614194 -0.178559 0.583474 0.240 Uiso 1 1 calc R U . . .
C117 C 0.5478(3) 0.9632(13) 0.6230(10) 0.184(4) Uani 1 1 d D U . . .
H11O H 0.531724 0.953908 0.616479 0.221 Uiso 1 1 calc R U . . .
H11P H 0.550807 0.975935 0.663134 0.221 Uiso 1 1 calc R U . . .
C118 C 0.5547(4) 1.0453(16) 0.5905(10) 0.206(5) Uani 1 1 d D U . . .
H11Q H 0.548723 1.102640 0.607661 0.247 Uiso 1 1 calc R U . . .
H11R H 0.570892 1.049550 0.594541 0.247 Uiso 1 1 calc R U . . .
C119 C 0.5482(4) 1.0474(15) 0.5307(10) 0.221(5) Uani 1 1 d D U . . .
H11S H 0.533626 1.017031 0.523811 0.265 Uiso 1 1 calc R U . . .
H11T H 0.559049 1.012898 0.509441 0.265 Uiso 1 1 calc R U . . .
C120 C 0.6026(4) -0.087(2) 0.3518(9) 0.262(5) Uani 1 1 d D U . . .
H12A H 0.606477 -0.153071 0.342750 0.315 Uiso 1 1 calc R U . . .
H12B H 0.616357 -0.050310 0.352333 0.315 Uiso 1 1 calc R U . . .
C121 C 0.6018(5) -0.0381(14) 0.2557(10) 0.270(6) Uani 1 1 d D U . . .
H12C H 0.594562 -0.065365 0.221506 0.325 Uiso 1 1 calc R U . . .
H12D H 0.615797 -0.072143 0.263814 0.325 Uiso 1 1 calc R U . . .
C122 C 0.5873(4) -0.0498(18) 0.3029(10) 0.266(6) Uani 1 1 d D U . . .
H12E H 0.575397 -0.095296 0.293267 0.319 Uiso 1 1 calc R U . . .
H12F H 0.580692 0.011114 0.312781 0.319 Uiso 1 1 calc R U . . .
C124 C 0.5484(5) 1.1357(18) 0.4496(11) 0.241(5) Uani 1 1 d D U . . .
H12G H 0.559959 1.087842 0.444609 0.289 Uiso 1 1 calc R U . . .
H12H H 0.553928 1.195424 0.434440 0.289 Uiso 1 1 calc R U . . .
C125 C 0.5471(5) 1.1500(15) 0.5126(11) 0.238(5) Uani 1 1 d D U . . .
H12I H 0.559660 1.186912 0.528742 0.286 Uiso 1 1 calc R U . . .
H12J H 0.533115 1.180263 0.521925 0.286 Uiso 1 1 calc R U . . .
C126 C 0.5283(5) 1.1062(18) 0.4113(11) 0.237(5) Uani 1 1 d D U . . .
H12K H 0.516269 1.142246 0.427344 0.284 Uiso 1 1 calc R U . . .
H12L H 0.525953 1.040377 0.423127 0.284 Uiso 1 1 calc R U . . .
C127 C 0.5240(4) 1.0151(17) 0.3160(11) 0.233(5) Uani 1 1 d D U . . .
H12M H 0.539727 0.997835 0.319087 0.280 Uiso 1 1 calc R U . . .
H12N H 0.519876 1.027643 0.276300 0.280 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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(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
O5 PT1 O2 177.8(4) . . ?
O5 PT1 N30 90.0(4) . . ?
O2 PT1 N30 92.1(3) . . ?
O5 PT1 N8 90.4(4) . . ?
O2 PT1 N8 87.5(3) . . ?
N30 PT1 N8 179.1(4) . . ?
O3 PT2 N23 92.4(3) . . ?
O3 PT2 O1 178.5(3) . . ?
N23 PT2 O1 86.2(3) . . ?
O3 PT2 N37 89.0(4) . . ?
N23 PT2 N37 178.5(4) . . ?
O1 PT2 N37 92.4(3) . . ?
O34 PT3 O6 177.4(5) . . ?
O34 PT3 N26 86.4(5) . . ?
O6 PT3 N26 92.2(5) . . ?
O34 PT3 N4 93.0(5) . . ?
O6 PT3 N4 88.4(5) . . ?
N26 PT3 N4 177.7(5) . . ?
C18 O1 PT2 126.2(7) . . ?
C25 O2 PT1 128.1(7) . . ?
C39 O3 PT2 126.1(7) . . ?
C10 O5 PT1 125.4(8) . . ?
C52 O6 PT3 126.2(9) . . ?
C76 O34 PT3 128.9(8) . . ?
C84 N4 C96 116.8(13) . . ?
C84 N4 PT3 122.5(12) . . ?
C96 N4 PT3 120.6(10) . . ?
C20 N8 C44 117.9(10) . . ?
C20 N8 PT1 122.0(8) . . ?
C44 N8 PT1 120.1(7) . . ?
C21 N23 C50 115.1(10) . . ?
C21 N23 PT2 123.0(8) . . ?
C50 N23 PT2 121.7(7) . . ?
C69 N26 C72 117.5(13) . . ?
C69 N26 PT3 122.6(11) . . ?
C72 N26 PT3 119.9(11) . . ?
C77 N30 C91 118.5(10) . . ?
C77 N30 PT1 123.1(8) . . ?
C91 N30 PT1 118.3(8) . . ?
C115 N37 C82 118.5(10) . . ?
C115 N37 PT2 124.9(8) . . ?
C82 N37 PT2 116.6(8) . . ?
C38 C7 C12 121.0(12) . . ?
C38 C7 H7 119.5 . . ?
C12 C7 H7 119.5 . . ?
C41 C9 C19 121.1(11) . . ?
C41 C9 H9 119.5 . . ?
C19 C9 H9 119.5 . . ?
O5 C10 C53 118.5(11) . . ?
O5 C10 C45 122.2(10) . . ?
C53 C10 C45 119.1(11) . . ?
C43 C11 C60 111.4(12) . . ?
C43 C11 H11A 109.3 . . ?
C60 C11 H11A 109.3 . . ?
C43 C11 H11B 109.3 . . ?
C60 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C27 C12 C7 121.7(11) . . ?
C27 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C106 C13 C97 105.5(16) . . ?
C106 C13 H13A 110.6 . . ?
C97 C13 H13A 110.6 . . ?
C106 C13 H13B 110.6 . . ?
C97 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
C46 C14 C16 119.1(10) . . ?
C46 C14 C36 119.3(9) . . ?
C16 C14 C36 121.6(11) . . ?
C29 C15 C25 122.6(10) . . ?
C29 C15 H15 118.7 . . ?
C25 C15 H15 118.7 . . ?
C93 C16 C14 119.6(12) . . ?
C93 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
C24 C17 C27 122.0(11) . . ?
C24 C17 C19 119.6(9) . . ?
C27 C17 C19 118.4(10) . . ?
O1 C18 C66 124.9(9) . . ?
O1 C18 C36 116.0(10) . . ?
C66 C18 C36 119.0(10) . . ?
C9 C19 C38 121.7(12) . . ?
C9 C19 C17 118.3(10) . . ?
C38 C19 C17 119.9(10) . . ?
N8 C20 C45 128.3(10) . . ?
N8 C20 H20 115.9 . . ?
C45 C20 H20 115.9 . . ?
N23 C21 C41 128.3(11) . . ?
N23 C21 H21 115.8 . . ?
C41 C21 H21 115.8 . . ?
C62 C22 C31 121.2(12) . . ?
C62 C22 H22 119.4 . . ?
C31 C22 H22 119.4 . . ?
C17 C24 C39 121.8(11) . . ?
C17 C24 H24 119.1 . . ?
C39 C24 H24 119.1 . . ?
O2 C25 C15 118.7(9) . . ?
O2 C25 C58 122.0(9) . . ?
C15 C25 C58 119.2(9) . . ?
C12 C27 C17 119.7(12) . . ?
C12 C27 H27 120.2 . . ?
C17 C27 H27 120.2 . . ?
C75 C28 C43 117.1(15) . . ?
C75 C28 H28A 108.0 . . ?
C43 C28 H28A 108.0 . . ?
C75 C28 H28B 108.0 . . ?
C43 C28 H28B 108.0 . . ?
H28A C28 H28B 107.3 . . ?
C15 C29 C55 120.3(9) . . ?
C15 C29 C31 122.9(10) . . ?
C55 C29 C31 116.7(9) . . ?
C22 C31 C29 121.5(11) . . ?
C22 C31 H31 119.2 . . ?
C29 C31 H31 119.2 . . ?
C40 C32 C103 121.3(14) . . ?
C40 C32 C33 120.4(15) . . ?
C103 C32 C33 118.3(14) . . ?
C52 C33 C32 120.0(15) . . ?
C52 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C54 C35 C56 122.1(14) . . ?
C54 C35 C51 117.8(13) . . ?
C56 C35 C51 120.0(14) . . ?
C18 C36 C14 122.0(10) . . ?
C18 C36 H36 119.0 . . ?
C14 C36 H36 119.0 . . ?
C7 C38 C19 119.3(13) . . ?
C7 C38 H38 120.3 . . ?
C19 C38 H38 120.3 . . ?
O3 C39 C41 123.9(9) . . ?
O3 C39 C24 117.9(10) . . ?
C41 C39 C24 118.2(10) . . ?
C48 C40 C32 120.9(16) . . ?
C48 C40 H40 119.6 . . ?
C32 C40 H40 119.6 . . ?
C39 C41 C9 120.8(10) . . ?
C39 C41 C21 123.7(9) . . ?
C9 C41 C21 115.4(10) . . ?
C47 C42 C108 117.2(12) . . ?
C47 C42 C53 120.7(11) . . ?
C108 C42 C53 122.2(13) . . ?
C28 C43 C11 112.6(13) . . ?
C28 C43 H43A 109.1 . . ?
C11 C43 H43A 109.1 . . ?
C28 C43 H43B 109.1 . . ?
C11 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N8 C44 C88 115.5(13) . . ?
N8 C44 H44A 108.4 . . ?
C88 C44 H44A 108.4 . . ?
N8 C44 H44B 108.4 . . ?
C88 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C49 C45 C10 118.5(10) . . ?
C49 C45 C20 117.7(10) . . ?
C10 C45 C20 123.4(9) . . ?
C14 C46 C71 118.6(9) . . ?
C14 C46 C65 122.5(10) . . ?
C71 C46 C65 118.9(11) . . ?
C42 C47 C49 116.6(10) . . ?
C42 C47 C80 119.4(11) . . ?
C49 C47 C80 123.7(11) . . ?
C40 C48 C81 119.0(18) . . ?
C40 C48 H48 120.5 . . ?
C81 C48 H48 120.5 . . ?
C45 C49 C47 124.1(11) . . ?
C45 C49 H49 117.9 . . ?
C47 C49 H49 117.9 . . ?
N23 C50 C78 111.3(11) . . ?
N23 C50 H50A 109.4 . . ?
C78 C50 H50A 109.4 . . ?
N23 C50 H50B 109.4 . . ?
C78 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C79 C51 C61 118.5(13) . . ?
C79 C51 C35 121.4(12) . . ?
C61 C51 C35 120.1(13) . . ?
O6 C52 C67 123.4(15) . . ?
O6 C52 C33 115.3(12) . . ?
C67 C52 C33 121.3(15) . . ?
C10 C53 C42 120.9(12) . . ?
C10 C53 H53 119.5 . . ?
C42 C53 H53 119.5 . . ?
C35 C54 C86 122.7(13) . . ?
C35 C54 H54 118.7 . . ?
C86 C54 H54 118.7 . . ?
C95 C55 C29 120.9(10) . . ?
C95 C55 C68 123.7(11) . . ?
C29 C55 C68 115.4(9) . . ?
C87 C56 C35 118.8(15) . . ?
C87 C56 H56 120.6 . . ?
C35 C56 H56 120.6 . . ?
C112 C57 C127 108(2) . . ?
C112 C57 H57A 110.1 . . ?
C127 C57 H57A 110.1 . . ?
C112 C57 H57B 110.1 . . ?
C127 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C68 C58 C25 115.6(10) . . ?
C68 C58 C77 120.2(9) . . ?
C25 C58 C77 124.1(9) . . ?
C65 C59 C93 122.4(12) . . ?
C65 C59 H59 118.8 . . ?
C93 C59 H59 118.8 . . ?
C82 C60 C11 108.3(11) . . ?
C82 C60 H60A 110.0 . . ?
C11 C60 H60A 110.0 . . ?
C82 C60 H60B 110.0 . . ?
C11 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
C85 C61 C51 119.1(15) . . ?
C85 C61 H61 120.5 . . ?
C51 C61 H61 120.5 . . ?
C22 C62 C95 118.7(12) . . ?
C22 C62 H62 120.7 . . ?
C95 C62 H62 120.7 . . ?
C104 C63 C78 110.6(14) . . ?
C104 C63 H63A 109.5 . . ?
C78 C63 H63A 109.5 . . ?
C104 C63 H63B 109.5 . . ?
C78 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C105 C64 C80 117.9(12) . . ?
C105 C64 H64 121.1 . . ?
C80 C64 H64 121.1 . . ?
C59 C65 C46 116.2(12) . . ?
C59 C65 H65 121.9 . . ?
C46 C65 H65 121.9 . . ?
C18 C66 C71 118.8(10) . . ?
C18 C66 C115 124.7(9) . . ?
C71 C66 C115 116.4(11) . . ?
C89 C67 C69 117.3(14) . . ?
C89 C67 C52 117.8(15) . . ?
C69 C67 C52 124.1(14) . . ?
C55 C68 C58 126.6(10) . . ?
C55 C68 H68 116.7 . . ?
C58 C68 H68 116.7 . . ?
N26 C69 C67 128.8(14) . . ?
N26 C69 H69 115.6 . . ?
C67 C69 H69 115.6 . . ?
C90 C70 C72 108.0(16) . . ?
C90 C70 H70A 110.1 . . ?
C72 C70 H70A 110.1 . . ?
C90 C70 H70B 110.1 . . ?
C72 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
C46 C71 C66 122.1(11) . . ?
C46 C71 H71 118.9 . . ?
C66 C71 H71 118.9 . . ?
N26 C72 C70 109.4(17) . . ?
N26 C72 H72A 109.8 . . ?
C70 C72 H72A 109.8 . . ?
N26 C72 H72B 109.8 . . ?
C70 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C88 C73 C117 109.6(15) . . ?
C88 C73 H73A 109.8 . . ?
C117 C73 H73A 109.8 . . ?
C88 C73 H73B 109.8 . . ?
C117 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
C91 C74 C107 105.6(14) . . ?
C91 C74 H74A 110.6 . . ?
C107 C74 H74A 110.6 . . ?
C91 C74 H74B 110.6 . . ?
C107 C74 H74B 110.6 . . ?
H74A C74 H74B 108.8 . . ?
C28 C75 C101 116.9(17) . . ?
C28 C75 H75A 108.1 . . ?
C101 C75 H75A 108.1 . . ?
C28 C75 H75B 108.1 . . ?
C101 C75 H75B 108.1 . . ?
H75A C75 H75B 107.3 . . ?
O34 C76 C79 118.1(10) . . ?
O34 C76 C86 122.1(10) . . ?
C79 C76 C86 119.8(6) . . ?
N30 C77 C58 129.8(10) . . ?
N30 C77 H77 115.1 . . ?
C58 C77 H77 115.1 . . ?
C50 C78 C63 107.0(12) . . ?
C50 C78 H78A 110.3 . . ?
C63 C78 H78A 110.3 . . ?
C50 C78 H78B 110.3 . . ?
C63 C78 H78B 110.3 . . ?
H78A C78 H78B 108.6 . . ?
C51 C79 C76 119.0(9) . . ?
C51 C79 H79 120.5 . . ?
C76 C79 H79 120.5 . . ?
C64 C80 C47 122.2(13) . . ?
C64 C80 H80 118.9 . . ?
C47 C80 H80 118.9 . . ?
C92 C81 C48 120.7(19) . . ?
C92 C81 H81 119.7 . . ?
C48 C81 H81 119.7 . . ?
N37 C82 C60 108.7(11) . . ?
N37 C82 H82A 109.9 . . ?
C60 C82 H82A 109.9 . . ?
N37 C82 H82B 109.9 . . ?
C60 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C98 C83 C102 102.2(19) . . ?
C98 C83 H83A 111.3 . . ?
C102 C83 H83A 111.3 . . ?
C98 C83 H83B 111.3 . . ?
C102 C83 H83B 111.3 . . ?
H83A C83 H83B 109.2 . . ?
N4 C84 C86 129.5(15) . . ?
N4 C84 H84 115.2 . . ?
C86 C84 H84 115.2 . . ?
C61 C85 C87 119.2(16) . . ?
C61 C85 H85 120.4 . . ?
C87 C85 H85 120.4 . . ?
C54 C86 C76 119.2(10) . . ?
C54 C86 C84 117.4(12) . . ?
C76 C86 C84 123.4(12) . . ?
C56 C87 C85 122.7(15) . . ?
C56 C87 H87 118.7 . . ?
C85 C87 H87 118.7 . . ?
C73 C88 C44 114.9(13) . . ?
C73 C88 H88A 108.5 . . ?
C44 C88 H88A 108.5 . . ?
C73 C88 H88B 108.5 . . ?
C44 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C67 C89 C103 123.8(15) . . ?
C67 C89 H89 118.1 . . ?
C103 C89 H89 118.1 . . ?
C70 C90 C116 112.6(17) . . ?
C70 C90 H90A 109.1 . . ?
C116 C90 H90A 109.1 . . ?
C70 C90 H90B 109.1 . . ?
C116 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
N30 C91 C74 110.6(13) . . ?
N30 C91 H91A 109.5 . . ?
C74 C91 H91A 109.5 . . ?
N30 C91 H91B 109.5 . . ?
C74 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C81 C92 C103 121.5(18) . . ?
C81 C92 H92 119.3 . . ?
C103 C92 H92 119.3 . . ?
C16 C93 C59 120.1(12) . . ?
C16 C93 H93 120.0 . . ?
C59 C93 H93 120.0 . . ?
C102 C94 C110 110.8(18) . . ?
C102 C94 H94A 109.5 . . ?
C110 C94 H94A 109.5 . . ?
C102 C94 H94B 109.5 . . ?
C110 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C55 C95 C62 120.7(13) . . ?
C55 C95 H95 119.6 . . ?
C62 C95 H95 119.6 . . ?
N4 C96 C106 110.1(14) . . ?
N4 C96 H96A 109.6 . . ?
C106 C96 H96A 109.6 . . ?
N4 C96 H96B 109.6 . . ?
C106 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C13 C97 C100 111.1(15) . . ?
C13 C97 H97A 109.4 . . ?
C100 C97 H97A 109.4 . . ?
C13 C97 H97B 109.4 . . ?
C100 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C83 C98 C104 122.1(19) . . ?
C83 C98 H98A 106.8 . . ?
C104 C98 H98A 106.8 . . ?
C83 C98 H98B 106.8 . . ?
C104 C98 H98B 106.8 . . ?
H98A C98 H98B 106.7 . . ?
C109 C99 C116 111.2(17) . . ?
C109 C99 H99A 109.4 . . ?
C116 C99 H99A 109.4 . . ?
C109 C99 H99B 109.4 . . ?
C116 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C113 C100 C97 100.2(15) . . ?
C113 C100 H10A 111.7 . . ?
C97 C100 H10A 111.7 . . ?
C113 C100 H10B 111.7 . . ?
C97 C100 H10B 111.7 . . ?
H10A C100 H10B 109.5 . . ?
C110 C101 C75 100.4(15) . . ?
C110 C101 H10C 111.7 . . ?
C75 C101 H10C 111.7 . . ?
C110 C101 H10D 111.7 . . ?
C75 C101 H10D 111.7 . . ?
H10C C101 H10D 109.5 . . ?
C83 C102 C94 103.8(19) . . ?
C83 C102 H10E 111.0 . . ?
C94 C102 H10E 111.0 . . ?
C83 C102 H10F 111.0 . . ?
C94 C102 H10F 111.0 . . ?
H10E C102 H10F 109.0 . . ?
C89 C103 C32 118.5(14) . . ?
C89 C103 C92 124.9(16) . . ?
C32 C103 C92 116.4(16) . . ?
C63 C104 C98 114.9(17) . . ?
C63 C104 H10G 108.5 . . ?
C98 C104 H10G 108.6 . . ?
C63 C104 H10H 108.6 . . ?
C98 C104 H10H 108.6 . . ?
H10G C104 H10H 107.5 . . ?
C64 C105 C108 119.7(14) . . ?
C64 C105 H105 120.2 . . ?
C108 C105 H105 120.2 . . ?
C96 C106 C13 108.9(16) . . ?
C96 C106 H10I 109.9 . . ?
C13 C106 H10I 109.9 . . ?
C96 C106 H10J 109.9 . . ?
C13 C106 H10J 109.9 . . ?
H10I C106 H10J 108.3 . . ?
C112 C107 C74 108.6(17) . . ?
C112 C107 H10K 110.0 . . ?
C74 C107 H10K 110.0 . . ?
C112 C107 H10L 110.0 . . ?
C74 C107 H10L 110.0 . . ?
H10K C107 H10L 108.3 . . ?
C105 C108 C42 123.3(15) . . ?
C105 C108 H108 118.4 . . ?
C42 C108 H108 118.4 . . ?
C99 C109 C111 111.8(16) . . ?
C99 C109 H10M 109.3 . . ?
C111 C109 H10M 109.3 . . ?
C99 C109 H10N 109.3 . . ?
C111 C109 H10N 109.3 . . ?
H10M C109 H10N 107.9 . . ?
C101 C110 C94 113.5(17) . . ?
C101 C110 H11C 108.9 . . ?
C94 C110 H11C 108.9 . . ?
C101 C110 H11D 108.9 . . ?
C94 C110 H11D 108.9 . . ?
H11C C110 H11D 107.7 . . ?
C120 C111 C109 113(2) . . ?
C120 C111 H11E 109.0 . . ?
C109 C111 H11E 109.0 . . ?
C120 C111 H11F 109.0 . . ?
C109 C111 H11F 109.0 . . ?
H11E C111 H11F 107.8 . . ?
C57 C112 C107 122.0(19) . . ?
C57 C112 H11G 106.8 . . ?
C107 C112 H11G 106.8 . . ?
C57 C112 H11H 106.8 . . ?
C107 C112 H11H 106.8 . . ?
H11G C112 H11H 106.7 . . ?
C121 C113 C100 137(2) . . ?
C121 C113 H11I 102.8 . . ?
C100 C113 H11I 102.8 . . ?
C121 C113 H11J 102.8 . . ?
C100 C113 H11J 102.8 . . ?
H11I C113 H11J 105.0 . . ?
C127 C114 C126 120(2) . . ?
C127 C114 H11K 107.3 . . ?
C126 C114 H11K 107.3 . . ?
C127 C114 H11L 107.3 . . ?
C126 C114 H11L 107.3 . . ?
H11K C114 H11L 106.9 . . ?
N37 C115 C66 126.7(11) . . ?
N37 C115 H115 116.6 . . ?
C66 C115 H115 116.6 . . ?
C99 C116 C90 115.9(18) . . ?
C99 C116 H11M 108.3 . . ?
C90 C116 H11M 108.3 . . ?
C99 C116 H11N 108.3 . . ?
C90 C116 H11N 108.3 . . ?
H11M C116 H11N 107.4 . . ?
C118 C117 C73 112.1(18) . . ?
C118 C117 H11O 109.2 . . ?
C73 C117 H11O 109.2 . . ?
C118 C117 H11P 109.2 . . ?
C73 C117 H11P 109.2 . . ?
H11O C117 H11P 107.9 . . ?
C119 C118 C117 118(2) . . ?
C119 C118 H11Q 107.9 . . ?
C117 C118 H11Q 107.9 . . ?
C119 C118 H11R 107.9 . . ?
C117 C118 H11R 107.9 . . ?
H11Q C118 H11R 107.2 . . ?
C118 C119 C125 108(2) . . ?
C118 C119 H11S 110.2 . . ?
C125 C119 H11S 110.2 . . ?
C118 C119 H11T 110.2 . . ?
C125 C119 H11T 110.2 . . ?
H11S C119 H11T 108.5 . . ?
C111 C120 C122 120.0(19) . . ?
C111 C120 H12A 107.3 . . ?
C122 C120 H12A 107.3 . . ?
C111 C120 H12B 107.3 . . ?
C122 C120 H12B 107.3 . . ?
H12A C120 H12B 106.9 . . ?
C122 C121 C113 110.2(16) . . ?
C122 C121 H12C 109.6 . . ?
C113 C121 H12C 109.6 . . ?
C122 C121 H12D 109.6 . . ?
C113 C121 H12D 109.6 . . ?
H12C C121 H12D 108.1 . . ?
C121 C122 C120 105.2(18) . . ?
C121 C122 H12E 110.7 . . ?
C120 C122 H12E 110.7 . . ?
C121 C122 H12F 110.7 . . ?
C120 C122 H12F 110.7 . . ?
H12E C122 H12F 108.8 . . ?
C125 C124 C126 123(3) . . ?
C125 C124 H12G 106.7 . . ?
C126 C124 H12G 106.7 . . ?
C125 C124 H12H 106.7 . . ?
C126 C124 H12H 106.7 . . ?
H12G C124 H12H 106.6 . . ?
C119 C125 C124 99(2) . . ?
C119 C125 H12I 112.0 . . ?
C124 C125 H12I 112.0 . . ?
C119 C125 H12J 112.0 . . ?
C124 C125 H12J 112.0 . . ?
H12I C125 H12J 109.7 . . ?
C124 C126 C114 140(3) . . ?
C124 C126 H12K 101.9 . . ?
C114 C126 H12K 101.9 . . ?
C124 C126 H12L 101.9 . . ?
C114 C126 H12L 101.9 . . ?
H12K C126 H12L 104.7 . . ?
C114 C127 C57 112(2) . . ?
C114 C127 H12M 109.1 . . ?
C57 C127 H12M 109.1 . . ?
C114 C127 H12N 109.1 . . ?
C57 C127 H12N 109.1 . . ?
H12M C127 H12N 107.9 . . ?
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
PT1 O5 1.945(9) . ?
PT1 O2 1.963(8) . ?
PT1 N30 2.008(9) . ?
PT1 N8 2.009(9) . ?
PT2 O3 1.983(7) . ?
PT2 N23 1.983(10) . ?
PT2 O1 1.990(7) . ?
PT2 N37 2.008(9) . ?
PT3 O34 1.913(11) . ?
PT3 O6 1.992(10) . ?
PT3 N26 2.013(11) . ?
PT3 N4 2.024(11) . ?
O1 C18 1.311(12) . ?
O2 C25 1.320(12) . ?
O3 C39 1.319(13) . ?
O5 C10 1.347(14) . ?
O6 C52 1.312(16) . ?
O34 C76 1.376(13) . ?
N4 C84 1.286(19) . ?
N4 C96 1.450(19) . ?
N8 C20 1.296(12) . ?
N8 C44 1.447(16) . ?
N23 C21 1.304(13) . ?
N23 C50 1.501(14) . ?
N26 C69 1.275(18) . ?
N26 C72 1.48(2) . ?
N30 C77 1.255(13) . ?
N30 C91 1.479(16) . ?
N37 C115 1.270(14) . ?
N37 C82 1.500(15) . ?
C7 C38 1.377(13) . ?
C7 C12 1.383(13) . ?
C7 H7 0.9500 . ?
C9 C41 1.405(12) . ?
C9 C19 1.416(12) . ?
C9 H9 0.9500 . ?
C10 C53 1.387(13) . ?
C10 C45 1.397(12) . ?
C11 C43 1.523(14) . ?
C11 C60 1.547(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C27 1.376(13) . ?
C12 H12 0.9500 . ?
C13 C106 1.541(5) . ?
C13 C97 1.541(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C46 1.391(12) . ?
C14 C16 1.409(12) . ?
C14 C36 1.424(12) . ?
C15 C29 1.389(12) . ?
C15 C25 1.406(12) . ?
C15 H15 0.9500 . ?
C16 C93 1.377(13) . ?
C16 H16 0.9500 . ?
C17 C24 1.400(12) . ?
C17 C27 1.426(12) . ?
C17 C19 1.427(13) . ?
C18 C66 1.396(12) . ?
C18 C36 1.397(12) . ?
C19 C38 1.423(13) . ?
C20 C45 1.411(14) . ?
C20 H20 0.9500 . ?
C21 C41 1.423(14) . ?
C21 H21 0.9500 . ?
C22 C62 1.364(14) . ?
C22 C31 1.374(13) . ?
C22 H22 0.9500 . ?
C24 C39 1.419(12) . ?
C24 H24 0.9500 . ?
C25 C58 1.413(12) . ?
C27 H27 0.9500 . ?
C28 C75 1.482(15) . ?
C28 C43 1.518(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C55 1.402(12) . ?
C29 C31 1.403(12) . ?
C31 H31 0.9500 . ?
C32 C40 1.402(14) . ?
C32 C103 1.426(14) . ?
C32 C33 1.433(14) . ?
C33 C52 1.412(14) . ?
C33 H33 0.9500 . ?
C35 C54 1.391(14) . ?
C35 C56 1.398(14) . ?
C35 C51 1.424(14) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C39 C41 1.404(13) . ?
C40 C48 1.385(15) . ?
C40 H40 0.9500 . ?
C42 C47 1.381(13) . ?
C42 C108 1.410(14) . ?
C42 C53 1.410(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C88 1.520(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C49 1.375(12) . ?
C46 C71 1.403(13) . ?
C46 C65 1.423(12) . ?
C47 C49 1.399(12) . ?
C47 C80 1.423(12) . ?
C48 C81 1.406(16) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C78 1.533(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C79 1.408(13) . ?
C51 C61 1.423(14) . ?
C52 C67 1.405(14) . ?
C53 H53 0.9500 . ?
C54 C86 1.397(13) . ?
C54 H54 0.9500 . ?
C55 C95 1.382(13) . ?
C55 C68 1.403(12) . ?
C56 C87 1.376(14) . ?
C56 H56 0.9500 . ?
C57 C112 1.475(17) . ?
C57 C127 1.535(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C68 1.405(12) . ?
C58 C77 1.415(15) . ?
C59 C65 1.381(14) . ?
C59 C93 1.409(14) . ?
C59 H59 0.9500 . ?
C60 C82 1.504(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C85 1.393(15) . ?
C61 H61 0.9500 . ?
C62 C95 1.390(14) . ?
C62 H62 0.9500 . ?
C63 C104 1.430(15) . ?
C63 C78 1.587(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C105 1.382(14) . ?
C64 C80 1.396(13) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C71 1.427(12) . ?
C66 C115 1.447(16) . ?
C67 C89 1.372(14) . ?
C67 C69 1.40(2) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C90 1.504(16) . ?
C70 C72 1.512(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C88 1.502(15) . ?
C73 C117 1.519(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C91 1.515(16) . ?
C74 C107 1.553(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C101 1.529(16) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C79 1.421(5) . ?
C76 C86 1.422(5) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C92 1.393(16) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C98 1.464(16) . ?
C83 C102 1.532(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C86 1.429(19) . ?
C84 H84 0.9500 . ?
C85 C87 1.414(15) . ?
C85 H85 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C103 1.415(14) . ?
C89 H89 0.9500 . ?
C90 C116 1.570(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C103 1.426(15) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C102 1.573(16) . ?
C94 C110 1.603(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95 0.9500 . ?
C96 C106 1.540(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C100 1.543(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C104 1.481(15) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C109 1.469(16) . ?
C99 C116 1.526(16) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C113 1.539(5) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C110 1.497(16) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C108 1.390(15) . ?
C105 H105 0.9500 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 C112 1.494(16) . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C108 H108 0.9500 . ?
C109 C111 1.536(17) . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C120 1.503(16) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C121 1.533(5) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C127 1.491(17) . ?
C114 C126 1.550(17) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 H115 0.9500 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.478(17) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 C119 1.471(17) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 C125 1.522(17) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 C122 1.552(17) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.486(17) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C124 C125 1.537(17) . ?
C124 C126 1.548(18) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?
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
PT1 O5 C10 C53 161.0(15) . . . . ?
PT1 O5 C10 C45 -24(2) . . . . ?
C38 C7 C12 C27 -1(2) . . . . ?
C46 C14 C16 C93 -1.1(18) . . . . ?
C36 C14 C16 C93 179.6(11) . . . . ?
PT2 O1 C18 C66 3.8(19) . . . . ?
PT2 O1 C18 C36 -174.7(8) . . . . ?
C41 C9 C19 C38 -178.7(12) . . . . ?
C41 C9 C19 C17 4.3(19) . . . . ?
C24 C17 C19 C9 -5.3(18) . . . . ?
C27 C17 C19 C9 177.2(11) . . . . ?
C24 C17 C19 C38 177.6(12) . . . . ?
C27 C17 C19 C38 0.2(18) . . . . ?
C44 N8 C20 C45 -173.7(12) . . . . ?
PT1 N8 C20 C45 6.3(16) . . . . ?
C50 N23 C21 C41 -174.6(13) . . . . ?
PT2 N23 C21 C41 1(2) . . . . ?
C27 C17 C24 C39 -178.8(11) . . . . ?
C19 C17 C24 C39 3.9(18) . . . . ?
PT1 O2 C25 C15 -172.9(10) . . . . ?
PT1 O2 C25 C58 12.0(18) . . . . ?
C29 C15 C25 O2 -178.0(13) . . . . ?
C29 C15 C25 C58 -3(2) . . . . ?
C7 C12 C27 C17 1.6(18) . . . . ?
C24 C17 C27 C12 -178.4(11) . . . . ?
C19 C17 C27 C12 -1.0(17) . . . . ?
C25 C15 C29 C55 6(2) . . . . ?
C25 C15 C29 C31 -176.5(14) . . . . ?
C62 C22 C31 C29 1(3) . . . . ?
C15 C29 C31 C22 -178.8(15) . . . . ?
C55 C29 C31 C22 -1(2) . . . . ?
C40 C32 C33 C52 -179.7(13) . . . . ?
C103 C32 C33 C52 0.4(19) . . . . ?
O1 C18 C36 C14 -179.4(11) . . . . ?
C66 C18 C36 C14 2.0(19) . . . . ?
C46 C14 C36 C18 -1.2(19) . . . . ?
C16 C14 C36 C18 178.0(12) . . . . ?
C12 C7 C38 C19 1(2) . . . . ?
C9 C19 C38 C7 -176.9(13) . . . . ?
C17 C19 C38 C7 0.1(19) . . . . ?
PT2 O3 C39 C41 -12.0(19) . . . . ?
PT2 O3 C39 C24 167.6(9) . . . . ?
C17 C24 C39 O3 179.2(11) . . . . ?
C17 C24 C39 C41 -1.1(19) . . . . ?
C103 C32 C40 C48 2(2) . . . . ?
C33 C32 C40 C48 -177.9(13) . . . . ?
O3 C39 C41 C9 179.6(13) . . . . ?
C24 C39 C41 C9 0.0(19) . . . . ?
O3 C39 C41 C21 -4(2) . . . . ?
C24 C39 C41 C21 176.7(12) . . . . ?
C19 C9 C41 C39 -2(2) . . . . ?
C19 C9 C41 C21 -178.6(12) . . . . ?
N23 C21 C41 C39 10(2) . . . . ?
N23 C21 C41 C9 -173.6(13) . . . . ?
C75 C28 C43 C11 60(2) . . . . ?
C60 C11 C43 C28 59.6(17) . . . . ?
C20 N8 C44 C88 121.1(13) . . . . ?
PT1 N8 C44 C88 -58.9(14) . . . . ?
O5 C10 C45 C49 -175.5(13) . . . . ?
C53 C10 C45 C49 0(2) . . . . ?
O5 C10 C45 C20 -3(2) . . . . ?
C53 C10 C45 C20 172.3(17) . . . . ?
N8 C20 C45 C49 -175.5(11) . . . . ?
N8 C20 C45 C10 12.0(19) . . . . ?
C16 C14 C46 C71 179.6(11) . . . . ?
C36 C14 C46 C71 -1.1(18) . . . . ?
C16 C14 C46 C65 0.3(19) . . . . ?
C36 C14 C46 C65 179.6(12) . . . . ?
C108 C42 C47 C49 177.3(18) . . . . ?
C53 C42 C47 C49 -4(3) . . . . ?
C108 C42 C47 C80 3(3) . . . . ?
C53 C42 C47 C80 -177.8(18) . . . . ?
C32 C40 C48 C81 -5(2) . . . . ?
C10 C45 C49 C47 -1.8(19) . . . . ?
C20 C45 C49 C47 -174.6(11) . . . . ?
C42 C47 C49 C45 4(2) . . . . ?
C80 C47 C49 C45 177.6(12) . . . . ?
C21 N23 C50 C78 103.6(13) . . . . ?
PT2 N23 C50 C78 -72.4(12) . . . . ?
C54 C35 C51 C79 1(2) . . . . ?
C56 C35 C51 C79 -179.6(13) . . . . ?
C54 C35 C51 C61 179.8(13) . . . . ?
C56 C35 C51 C61 -1(2) . . . . ?
PT3 O6 C52 C67 -9(2) . . . . ?
PT3 O6 C52 C33 173.3(10) . . . . ?
C32 C33 C52 O6 172.5(12) . . . . ?
C32 C33 C52 C67 -6(2) . . . . ?
O5 C10 C53 C42 175.5(19) . . . . ?
C45 C10 C53 C42 0(3) . . . . ?
C47 C42 C53 C10 2(3) . . . . ?
C108 C42 C53 C10 -179(2) . . . . ?
C56 C35 C54 C86 179.1(12) . . . . ?
C51 C35 C54 C86 -1(2) . . . . ?
C15 C29 C55 C95 175.6(17) . . . . ?
C31 C29 C55 C95 -2(2) . . . . ?
C15 C29 C55 C68 -5(2) . . . . ?
C31 C29 C55 C68 177.9(14) . . . . ?
C54 C35 C56 C87 -177.5(13) . . . . ?
C51 C35 C56 C87 3(2) . . . . ?
O2 C25 C58 C68 173.2(13) . . . . ?
C15 C25 C58 C68 -1.9(18) . . . . ?
O2 C25 C58 C77 -8(2) . . . . ?
C15 C25 C58 C77 176.5(13) . . . . ?
C43 C11 C60 C82 163.2(12) . . . . ?
C79 C51 C61 C85 176.7(14) . . . . ?
C35 C51 C61 C85 -2(2) . . . . ?
C31 C22 C62 C95 3(3) . . . . ?
C93 C59 C65 C46 -3(2) . . . . ?
C14 C46 C65 C59 1.8(19) . . . . ?
C71 C46 C65 C59 -177.5(12) . . . . ?
O1 C18 C66 C71 -178.9(12) . . . . ?
C36 C18 C66 C71 -0.5(19) . . . . ?
O1 C18 C66 C115 -3(2) . . . . ?
C36 C18 C66 C115 175.5(13) . . . . ?
O6 C52 C67 C89 -171.7(13) . . . . ?
C33 C52 C67 C89 6(2) . . . . ?
O6 C52 C67 C69 19(2) . . . . ?
C33 C52 C67 C69 -163.4(14) . . . . ?
C95 C55 C68 C58 179.6(18) . . . . ?
C29 C55 C68 C58 0(2) . . . . ?
C25 C58 C68 C55 3(2) . . . . ?
C77 C58 C68 C55 -175.0(14) . . . . ?
C72 N26 C69 C67 174.1(15) . . . . ?
PT3 N26 C69 C67 -6(2) . . . . ?
C89 C67 C69 N26 179.4(15) . . . . ?
C52 C67 C69 N26 -11(3) . . . . ?
C14 C46 C71 C66 3(2) . . . . ?
C65 C46 C71 C66 -178.0(12) . . . . ?
C18 C66 C71 C46 -2(2) . . . . ?
C115 C66 C71 C46 -178.2(12) . . . . ?
C69 N26 C72 C70 -109.0(17) . . . . ?
PT3 N26 C72 C70 71.0(16) . . . . ?
C90 C70 C72 N26 64.0(19) . . . . ?
C43 C28 C75 C101 159.6(15) . . . . ?
PT3 O34 C76 C79 179.4(9) . . . . ?
PT3 O34 C76 C86 0(2) . . . . ?
C91 N30 C77 C58 -175.4(14) . . . . ?
PT1 N30 C77 C58 1(2) . . . . ?
C68 C58 C77 N30 -179.7(15) . . . . ?
C25 C58 C77 N30 2(2) . . . . ?
N23 C50 C78 C63 -63.9(14) . . . . ?
C104 C63 C78 C50 -164.3(15) . . . . ?
C61 C51 C79 C76 -177.3(13) . . . . ?
C35 C51 C79 C76 2(2) . . . . ?
O34 C76 C79 C51 176.7(12) . . . . ?
C86 C76 C79 C51 -4(2) . . . . ?
C105 C64 C80 C47 7(2) . . . . ?
C42 C47 C80 C64 -6(2) . . . . ?
C49 C47 C80 C64 -179.8(13) . . . . ?
C40 C48 C81 C92 5(3) . . . . ?
C115 N37 C82 C60 100.5(15) . . . . ?
PT2 N37 C82 C60 -76.5(13) . . . . ?
C11 C60 C82 N37 159.7(11) . . . . ?
C96 N4 C84 C86 176.1(16) . . . . ?
PT3 N4 C84 C86 -8(2) . . . . ?
C51 C61 C85 C87 3(2) . . . . ?
C35 C54 C86 C76 -1(2) . . . . ?
C35 C54 C86 C84 178.6(13) . . . . ?
O34 C76 C86 C54 -177.2(12) . . . . ?
C79 C76 C86 C54 3(2) . . . . ?
O34 C76 C86 C84 4(2) . . . . ?
C79 C76 C86 C84 -175.9(14) . . . . ?
N4 C84 C86 C54 -178.3(15) . . . . ?
N4 C84 C86 C76 1(3) . . . . ?
C35 C56 C87 C85 -2(2) . . . . ?
C61 C85 C87 C56 -1(2) . . . . ?
C117 C73 C88 C44 -176.5(15) . . . . ?
N8 C44 C88 C73 -52.6(18) . . . . ?
C69 C67 C89 C103 168.4(13) . . . . ?
C52 C67 C89 C103 -2(2) . . . . ?
C72 C70 C90 C116 -173.1(16) . . . . ?
C77 N30 C91 C74 98.7(17) . . . . ?
PT1 N30 C91 C74 -77.4(14) . . . . ?
C107 C74 C91 N30 177.7(12) . . . . ?
C48 C81 C92 C103 -3(3) . . . . ?
C14 C16 C93 C59 -0.3(18) . . . . ?
C65 C59 C93 C16 3(2) . . . . ?
C29 C55 C95 C62 6(3) . . . . ?
C68 C55 C95 C62 -174.1(19) . . . . ?
C22 C62 C95 C55 -6(4) . . . . ?
C84 N4 C96 C106 -107.3(18) . . . . ?
PT3 N4 C96 C106 76.5(17) . . . . ?
C106 C13 C97 C100 70(2) . . . . ?
C102 C83 C98 C104 90(3) . . . . ?
C13 C97 C100 C113 -178.5(17) . . . . ?
C28 C75 C101 C110 85(2) . . . . ?
C98 C83 C102 C94 179.7(17) . . . . ?
C110 C94 C102 C83 82(3) . . . . ?
C67 C89 C103 C32 -3(2) . . . . ?
C67 C89 C103 C92 -179.0(13) . . . . ?
C40 C32 C103 C89 -176.1(13) . . . . ?
C33 C32 C103 C89 3.8(19) . . . . ?
C40 C32 C103 C92 0.1(19) . . . . ?
C33 C32 C103 C92 -180.0(13) . . . . ?
C81 C92 C103 C89 176.4(16) . . . . ?
C81 C92 C103 C32 0(2) . . . . ?
C78 C63 C104 C98 -172.9(16) . . . . ?
C83 C98 C104 C63 44(3) . . . . ?
C80 C64 C105 C108 -4(3) . . . . ?
N4 C96 C106 C13 -172.1(14) . . . . ?
C97 C13 C106 C96 164.9(16) . . . . ?
C91 C74 C107 C112 -160.9(16) . . . . ?
C64 C105 C108 C42 2(4) . . . . ?
C47 C42 C108 C105 -1(4) . . . . ?
C53 C42 C108 C105 180(2) . . . . ?
C116 C99 C109 C111 166(2) . . . . ?
C75 C101 C110 C94 178.8(19) . . . . ?
C102 C94 C110 C101 -176(2) . . . . ?
C99 C109 C111 C120 -180(2) . . . . ?
C127 C57 C112 C107 175(2) . . . . ?
C74 C107 C112 C57 -51(3) . . . . ?
C97 C100 C113 C121 107(4) . . . . ?
C82 N37 C115 C66 179.3(13) . . . . ?
PT2 N37 C115 C66 -4(2) . . . . ?
C18 C66 C115 N37 3(2) . . . . ?
C71 C66 C115 N37 179.2(14) . . . . ?
C109 C99 C116 C90 85(2) . . . . ?
C70 C90 C116 C99 61(2) . . . . ?
C88 C73 C117 C118 -176.6(18) . . . . ?
C73 C117 C118 C119 69(3) . . . . ?
C117 C118 C119 C125 154(2) . . . . ?
C109 C111 C120 C122 -169(2) . . . . ?
C100 C113 C121 C122 15(5) . . . . ?
C113 C121 C122 C120 -106(3) . . . . ?
C111 C120 C122 C121 166(3) . . . . ?
C118 C119 C125 C124 161(2) . . . . ?
C126 C124 C125 C119 80(3) . . . . ?
C125 C124 C126 C114 164(3) . . . . ?
C127 C114 C126 C124 93(4) . . . . ?
C126 C114 C127 C57 66(4) . . . . ?
C112 C57 C127 C114 -158(2) . . . . ?
