#------------------------------------------------------------------------------
#$Date: 2022-10-13 01:58:59 +0300 (Thu, 13 Oct 2022) $
#$Revision: 278556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711470.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_7711470
loop_
_publ_author_name
'Cheng, Ying'
'Zhang, Zeyuan'
'Duan, Xianglong'
'Zhang, Mingming'
_publ_section_title
;
 cis-Dipyridyl Porphyrin-Based Multicomponent Organoplatinum(II)
 Bismetallacycles for Photocatalytic Oxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02197H
_journal_year                    2022
_chemical_formula_moiety         'C148 H178 N12 O8 P8 Pt4, 16[C2H3N], 5[C6H14O]'
_chemical_formula_sum            'C210 H296 N28 O13 P8 Pt4'
_chemical_formula_weight         4448.85
_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   mixed
_audit_creation_date             2022-10-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-09 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.216(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.577(4)
_cell_length_b                   32.060(4)
_cell_length_c                   39.781(4)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      51.18
_cell_measurement_theta_min      2.40
_cell_volume                     40209(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34193
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         0.906
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0920 after correction.
The Ratio of minimum to maximum transmission is 0.6495.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             18304
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.344
_refine_diff_density_min         -2.343
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1520
_refine_ls_number_reflns         34193
_refine_ls_number_restraints     1832
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.1157
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1200P)²+300.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3025
_refine_ls_wR_factor_ref         0.3238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20690
_reflns_number_total             34193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02197h2.cif
_cod_data_source_block           539
_cod_original_cell_volume        40210(7)
_cod_database_code               7711470
_shelxl_version_number           2014-1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.760
_shelx_estimated_absorpt_t_min   0.704
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(3)
2. 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
3. Restrained distances
 C358-C167
 1.52 with sigma of 0.02
 C239-C237
 1.45 with sigma of 0.02
 C147-C141
 1.45 with sigma of 0.02
 C337-C129
 1.45 with sigma of 0.02
 C352-C310
 1.45 with sigma of 0.02
 C41-C261
 1.45 with sigma of 0.02
 C89-C177
 1.45 with sigma of 0.02
 C37-C331
 1.45 with sigma of 0.02
 C49-C270
 1.5 with sigma of 0.02
 C144-C201
 1.5 with sigma of 0.02
 H17B-H81C
 2.1 with sigma of 0.02
 H34D-H89B
 2.1 with sigma of 0.02
 C261-C41
 1.48 with sigma of 0.02
 P94-C261
 1.93 with sigma of 0.02
 C41-C141
 4.1 with sigma of 0.02
 H25C-H41A
 2.1 with sigma of 0.02
 H13A-H41B
 2.1 with sigma of 0.02
 H25B-H41A
 2.1 with sigma of 0.02
 C174-C146
 1.47 with sigma of 0.01
 P94-C41
 3.208 with sigma of 0.04
 C9-C198 \\sim C308-C222 \\sim C84-C16 \\sim C8-C238 \\sim C46-C38 \\sim
C160-C154 \\sim C49-C270 ~
 C185-C180
 with sigma of 0.02
 C270-C132 \\sim C348-C270 \\sim C308-C194 \\sim C346-C308 \\sim C226-C198
\\sim C198-C168 \\sim C180-
 C121 \\sim C280-C180 \\sim C8-C224 \\sim C8-C108 \\sim C84-C70 \\sim C84-C26
\\sim C160-C14 \\sim C160-
 C156 \\sim C38-C164 \\sim C38-C146
 with sigma of 0.02
 C324-C274 \\sim C274-C194 \\sim C348-C324 \\sim C252-C132 \\sim C252-C248
\\sim C280-C248 \\sim C296-
 C121 \\sim C3-C296 \\sim C3-C168 \\sim C346-C128 \\sim C136-C128 \\sim
C226-C136 \\sim C250-C224 ~
 C250-C174 \\sim C174-C146 \\sim C290-C164 \\sim C290-C216 \\sim C216-C156
\\sim C192-C14 \\sim C192-C1
 \\sim C26-C1 \\sim C70-C178 \\sim C300-C178 \\sim C300-C108
 with sigma of 0.02
 C287-C269 \\sim C69-C255 \\sim C41-C261 \\sim C35-C135 \\sim C239-C237 \\sim
C147-C141 \\sim C337-
 C129 \\sim C345-C301 \\sim C21-C159 \\sim C89-C177 \\sim C81-C77 \\sim
C37-C331 \\sim C361-C342 \\sim C27-
 C123 \\sim C282-C264 \\sim C95-C212 \\sim C328-C243 \\sim C352-C310 \\sim
C330-C241 \\sim C349-C173 ~
 C358-C167 \\sim C79-C175 \\sim C356-C219 \\sim C231-C199
 with sigma of 0.02
4. Rigid bond restraints
 C261, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C141, C147
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. 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
6.a Riding coordinates:
 C231(H23A,H23B,H23C), C358(H35F,H35G,H35H), C147(H14C,H14D,H14E), C237(H23F,
 H23G,H23H), C159(H15A,H15B,H15C), C337(H33F,H33G,H33H)
6.b Secondary CH2 refined with riding coordinates:
 C212(H21A,H21B), C264(H26A,H26B), C310(H31A,H31B), C328(H32A,H32B), C330(H33A,
 H33B), C342(H34A,H34B), C356(H35A,H35B), C27(H27A,H27B), C199(H19A,H19B),
 C135(H13A,H13B), C141(H14A,H14B), C261(H26C,H26D), C129(H12A,H12B), C69(H69A,
 H69B), C287(H28D,H28E), C239(H23D,H23E), C77(H77A,H77B), C37(H37A,H37B),
 C21(H21F,H21G), C345(H34C,H34D), C177(H17A,H17B), C167(H16A,H16B), C173(H17C,
 H17D), C79(H79A,H79B)
6.c Aromatic/amide H refined with riding coordinates:
 C240(H240), C104(H104), C204(H204), C210(H210), C1(H1), C234(H234),
 C130(H130), C286(H286), C334(H334), C120(H120), C20(H20), C48(H48), C116(H116),
  C122(H122), C268(H268), C306(H306), C318(H318), C228(H228), C74(H74),
 C78(H78), C200(H200), C216(H216), C174(H174), C124(H124), C56(H56), C202(H202),
  C192(H192), C136(H136), C128(H128), C178(H178), C152(H152), C162(H162),
 C184(H184), C260(H260), C254(H254), C290(H290), C252(H252), C324(H324),
 C300(H300), C274(H274), C250(H250), C248(H248), C296(H296), C189(H189),
 C217(H217), C205(H205), C109(H109), C53(H53), C3(H3), C227(H227), C7(H7),
 C51(H51), C115(H115), C207(H207), C245(H245), C63(H63), C265(H265), C259(H259)
6.d Fitted hexagon refined as free rotating group:
 N86(C240,C104,C16,C204,C210), N36(C234,C130,C238,C286,C334), C46(C120,C20,C48,
 C116,C122), N76(C268,C306,C222,C318,C228), C148(C74,C232,C78,C230,C200),
 C220(C124,C144,C56,C42,C202), C154(C152,C162,C184,C260,C254), C49(C189,C217,
 C205,C109,C53), C185(C227,C7,C51,C115,C207), N61(C245,C63,C9,C265,C259)
6.e Idealised Me refined as rotating group:
 C282(H28A,H28B,H28C), C361(H36A,H36B,H36C), C219(H21C,H21D,H21E), C95(H95A,
 H95B,H95C), C352(H35C,H35D,H35E), C243(H24A,H24B,H24C), C241(H24D,H24E,H24F),
 C123(H12C,H12D,H12E), C255(H25A,H25B,H25C), C269(H26E,H26F,H26G), C35(H35I,
 H35J,H35K), C41(H41A,H41B,H41C), C331(H33C,H33D,H33E), C81(H81A,H81B,H81C),
 C301(H30A,H30B,H30C), C349(H34E,H34F,H34G), C175(H17E,H17F,H17G), C89(H89A,
 H89B,H89C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 4622 electrons were 
found in a volume of 16109Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[C2H3N], 5[C6H14O] per Asymmetric Unit 
which account for 5136 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
Pt32 Pt 0.36942(2) 0.36293(2) 0.26953(2) 0.0815(2) Uani 1 1 d . . . A 1
Pt58 Pt 0.58485(2) 0.24273(3) 0.55141(2) 0.1155(3) Uani 1 1 d . . . B 1
Pt28 Pt 0.63143(3) 0.52091(3) 0.48345(2) 0.1081(3) Uani 1 1 d . . . C 1
Pt90 Pt 0.52562(4) 0.13963(3) 0.36844(2) 0.1339(4) Uani 1 1 d . . . D 1
P24 P 0.40420(11) 0.37686(15) 0.22279(8) 0.0798(10) Uani 1 1 d . U . . .
P66 P 0.30301(12) 0.36852(16) 0.24811(8) 0.0880(12) Uani 1 1 d . U . . .
P30 P 0.68428(16) 0.56717(17) 0.48507(13) 0.1072(14) Uani 1 1 d . U . . .
P92 P 0.58632(16) 0.5588(2) 0.51472(13) 0.1147(16) Uani 1 1 d . U . . .
P94 P 0.65583(14) 0.2483(3) 0.55005(14) 0.146(2) Uani 1 1 d D U . . .
P52 P 0.58409(17) 0.2023(3) 0.59737(14) 0.145(2) Uani 1 1 d . U . . .
P60 P 0.4573(3) 0.1256(2) 0.3748(2) 0.159(2) Uani 1 1 d . U . . .
P88 P 0.5461(3) 0.0742(2) 0.3620(2) 0.165(3) Uani 1 1 d . U . . .
O82 O 0.4350(3) 0.4003(3) 0.3255(2) 0.083(3) Uani 1 1 d . U . . .
O106 O 0.4273(3) 0.3449(3) 0.29115(19) 0.070(2) Uani 1 1 d . U . . .
O96 O 0.5765(3) 0.2807(4) 0.5081(2) 0.089(3) Uani 1 1 d . U . . .
N68 N 0.3400(3) 0.2927(4) 0.4724(2) 0.067(2) Uani 1 1 d . U . . .
N86 N 0.3499(2) 0.3490(3) 0.31716(13) 0.072(2) Uani 1 1 d G U . . .
C240 C 0.3396(3) 0.3807(2) 0.33913(18) 0.075(3) Uani 1 1 d G U . A .
H240 H 0.3400 0.4089 0.3320 0.090 Uiso 1 1 calc R U . . .
C104 C 0.3287(3) 0.3710(2) 0.37158(16) 0.074(3) Uani 1 1 d G U . A .
H104 H 0.3216 0.3927 0.3866 0.089 Uiso 1 1 calc R U . . .
C16 C 0.3280(3) 0.3297(3) 0.38207(13) 0.069(2) Uani 1 1 d DG U . A .
C204 C 0.3383(3) 0.2980(2) 0.36010(18) 0.075(3) Uani 1 1 d G U . A .
H204 H 0.3379 0.2697 0.3673 0.090 Uiso 1 1 calc R U . . .
C210 C 0.3492(3) 0.3077(2) 0.32765(16) 0.074(3) Uani 1 1 d G U . A .
H210 H 0.3563 0.2860 0.3126 0.089 Uiso 1 1 calc R U . . .
N40 N 0.2325(3) 0.3084(4) 0.5228(2) 0.074(2) Uani 1 1 d . U . . .
N98 N 0.3183(3) 0.2780(4) 0.5418(2) 0.078(3) Uani 1 1 d . U . . .
N100 N 0.2538(3) 0.3226(4) 0.4542(2) 0.072(2) Uani 1 1 d . U . . .
O12 O 0.5663(4) 0.4800(4) 0.4290(3) 0.111(3) Uani 1 1 d . U . . .
C84 C 0.3153(3) 0.3213(4) 0.4174(2) 0.066(2) Uani 1 1 d D U . . .
C1 C 0.2434(3) 0.3522(4) 0.4025(3) 0.073(3) Uani 1 1 d D U . . .
H1 H 0.2465 0.3605 0.3798 0.087 Uiso 1 1 calc R U . . .
C70 C 0.3456(3) 0.3024(4) 0.4393(3) 0.067(2) Uani 1 1 d D U . . .
O64 O 0.5906(4) 0.4727(3) 0.4827(2) 0.099(3) Uani 1 1 d . U . . .
O22 O 0.5790(4) 0.3375(4) 0.5407(3) 0.118(4) Uani 1 1 d . U . . .
C108 C 0.3786(4) 0.2800(5) 0.4854(3) 0.075(3) Uani 1 1 d D U . . .
O34 O 0.5093(4) 0.2144(4) 0.3196(3) 0.104(3) Uani 1 1 d . U . . .
C118 C 0.5732(4) 0.3206(6) 0.5127(4) 0.086(3) Uani 1 1 d . U . . .
O10 O 0.5140(4) 0.2037(5) 0.3757(3) 0.123(3) Uani 1 1 d . U . . .
N54 N 0.7815(5) 0.3803(4) 0.3538(3) 0.098(3) Uani 1 1 d . U . . .
N36 N 0.5188(2) 0.2452(3) 0.5468(2) 0.099(3) Uani 1 1 d G U . . .
C234 C 0.4999(3) 0.2816(3) 0.5577(2) 0.096(3) Uani 1 1 d G U . B .
H234 H 0.5159 0.3009 0.5713 0.115 Uiso 1 1 calc R U . . .
C130 C 0.4576(3) 0.2897(3) 0.5486(2) 0.091(3) Uani 1 1 d G U . B .
H130 H 0.4447 0.3146 0.5560 0.110 Uiso 1 1 calc R U . . .
C238 C 0.43412(19) 0.2615(3) 0.5286(2) 0.085(3) Uani 1 1 d DG U . B .
C286 C 0.4530(3) 0.2251(3) 0.5178(2) 0.093(3) Uani 1 1 d G U . B .
H286 H 0.4370 0.2058 0.5041 0.112 Uiso 1 1 calc R U . . .
C334 C 0.4953(3) 0.2169(3) 0.5269(2) 0.099(3) Uani 1 1 d G U . B .
H334 H 0.5082 0.1921 0.5195 0.118 Uiso 1 1 calc R U . . .
C8 C 0.3883(3) 0.2698(5) 0.5192(2) 0.081(3) Uani 1 1 d D U . . .
C14 C 0.2141(4) 0.3379(5) 0.4521(3) 0.076(3) Uani 1 1 d D U . . .
C38 C 0.2586(4) 0.2859(5) 0.5798(2) 0.083(3) Uani 1 1 d D U . . .
C26 C 0.2745(3) 0.3328(4) 0.4242(3) 0.070(2) Uani 1 1 d D U . . .
C4 C 0.4439(4) 0.3658(5) 0.3181(3) 0.072(3) Uani 1 1 d . U . . .
N44 N 0.7207(5) 0.3165(4) 0.3713(3) 0.093(3) Uani 1 1 d . U . . .
C46 C 0.2484(3) 0.2862(3) 0.61641(16) 0.092(3) Uani 1 1 d DG U . . .
C120 C 0.2301(4) 0.3214(3) 0.6300(2) 0.103(4) Uani 1 1 d G U . . .
H120 H 0.2238 0.3450 0.6162 0.123 Uiso 1 1 calc R U . . .
C20 C 0.2210(4) 0.3220(3) 0.6638(2) 0.114(4) Uani 1 1 d G U . . .
H20 H 0.2084 0.3460 0.6730 0.137 Uiso 1 1 calc R U . . .
C48 C 0.2302(4) 0.2874(4) 0.68396(16) 0.113(4) Uani 1 1 d G U . . .
H48 H 0.2239 0.2878 0.7070 0.136 Uiso 1 1 calc R U . . .
C116 C 0.2485(4) 0.2522(3) 0.6704(2) 0.106(4) Uani 1 1 d G U . . .
H116 H 0.2548 0.2286 0.6842 0.127 Uiso 1 1 calc R U . . .
C122 C 0.2577(3) 0.2517(3) 0.6366(2) 0.099(3) Uani 1 1 d G U . . .
H122 H 0.2702 0.2277 0.6273 0.118 Uiso 1 1 calc R U . . .
N76 N 0.6633(3) 0.4799(3) 0.4537(2) 0.098(3) Uani 1 1 d G U . . .
C268 C 0.6838(4) 0.4453(3) 0.46809(17) 0.102(4) Uani 1 1 d G U . C .
H268 H 0.6851 0.4417 0.4918 0.123 Uiso 1 1 calc R U . . .
C306 C 0.7025(4) 0.4161(3) 0.4478(2) 0.107(4) Uani 1 1 d G U . C .
H306 H 0.7165 0.3925 0.4576 0.128 Uiso 1 1 calc R U . . .
C222 C 0.7006(4) 0.4215(3) 0.4130(2) 0.098(3) Uani 1 1 d DG U . C .
C318 C 0.6801(4) 0.4560(3) 0.39864(16) 0.103(4) Uani 1 1 d G U . C .
H318 H 0.6789 0.4597 0.3749 0.124 Uiso 1 1 calc R U . . .
C228 C 0.6615(4) 0.4852(3) 0.4190(2) 0.103(4) Uani 1 1 d G U . C .
H228 H 0.6475 0.5088 0.4092 0.124 Uiso 1 1 calc R U . . .
C148 C 0.5359(3) 0.3515(3) 0.42429(15) 0.076(3) Uani 1 1 d G U . . .
C74 C 0.5445(3) 0.3940(3) 0.42533(16) 0.078(3) Uani 1 1 d G U . . .
H74 H 0.5387 0.4107 0.4059 0.094 Uiso 1 1 calc R U . . .
C232 C 0.5618(3) 0.4120(2) 0.4548(2) 0.082(3) Uani 1 1 d G U . . .
C78 C 0.5704(3) 0.3876(3) 0.48317(16) 0.077(3) Uani 1 1 d G U . . .
H78 H 0.5823 0.3999 0.5033 0.092 Uiso 1 1 calc R U . . .
C230 C 0.5618(3) 0.3451(3) 0.48214(16) 0.077(3) Uani 1 1 d G U . . .
C200 C 0.5445(3) 0.3270(2) 0.45269(19) 0.073(3) Uani 1 1 d G U . . .
H200 H 0.5386 0.2980 0.4520 0.088 Uiso 1 1 calc R U . . .
C216 C 0.1630(4) 0.3146(5) 0.5339(3) 0.085(3) Uani 1 1 d D U . . .
H216 H 0.1335 0.3195 0.5305 0.102 Uiso 1 1 calc R U . . .
C146 C 0.3012(3) 0.2794(5) 0.5727(3) 0.082(3) Uani 1 1 d D U . . .
C174 C 0.3352(4) 0.2701(5) 0.5978(3) 0.091(3) Uani 1 1 d D U . . .
H174 H 0.3331 0.2673 0.6215 0.109 Uiso 1 1 calc R U . . .
C224 C 0.3603(4) 0.2714(5) 0.5455(2) 0.083(3) Uani 1 1 d D U . . .
C212 C 0.2904(5) 0.3237(5) 0.2203(3) 0.096(3) Uani 1 1 d D U . . .
H21A H 0.2615 0.3272 0.2097 0.116 Uiso 1 1 calc R U . . .
H21B H 0.3106 0.3229 0.2021 0.116 Uiso 1 1 calc R U . . .
C164 C 0.2273(4) 0.2984(5) 0.5562(3) 0.081(3) Uani 1 1 d D U . . .
C220 C 0.5138(3) 0.3313(3) 0.39278(15) 0.073(3) Uani 1 1 d G U . . .
C124 C 0.5195(3) 0.2892(3) 0.38627(18) 0.075(3) Uani 1 1 d G U . . .
H124 H 0.5356 0.2723 0.4019 0.090 Uiso 1 1 calc R U . . .
C144 C 0.5015(3) 0.2716(2) 0.3568(2) 0.081(3) Uani 1 1 d DG U . . .
C56 C 0.4780(3) 0.2963(3) 0.33393(16) 0.074(3) Uani 1 1 d G U . . .
H56 H 0.4657 0.2843 0.3138 0.089 Uiso 1 1 calc R U . . .
C42 C 0.4724(2) 0.3385(2) 0.34045(16) 0.065(2) Uani 1 1 d G U . . .
C202 C 0.4903(3) 0.3560(2) 0.36988(18) 0.067(3) Uani 1 1 d G U . . .
H202 H 0.4864 0.3848 0.3743 0.081 Uiso 1 1 calc R U . . .
C156 C 0.1937(4) 0.3199(5) 0.5102(3) 0.078(3) Uani 1 1 d D U . . .
C194 C 0.7588(5) 0.4030(5) 0.3757(4) 0.099(3) Uani 1 1 d D U . . .
C226 C 0.6893(5) 0.2858(5) 0.3741(4) 0.099(3) Uani 1 1 d D U . . .
N126 N 0.8208(5) 0.3179(5) 0.3133(4) 0.108(3) Uani 1 1 d . U . . .
C160 C 0.1843(4) 0.3338(5) 0.4773(3) 0.085(3) Uani 1 1 d D U . . .
C198 C 0.6933(5) 0.2456(4) 0.3606(4) 0.105(3) Uani 1 1 d D U . . .
C168 C 0.7275(6) 0.2319(5) 0.3432(4) 0.110(3) Uani 1 1 d D U . . .
C180 C 0.8186(6) 0.2442(5) 0.2967(5) 0.127(4) Uani 1 1 d D U . . .
C192 C 0.2074(4) 0.3570(5) 0.4208(3) 0.080(3) Uani 1 1 d D U . . .
H192 H 0.1823 0.3711 0.4132 0.096 Uiso 1 1 calc R U . . .
C136 C 0.6546(5) 0.2996(5) 0.3907(4) 0.101(4) Uani 1 1 d D U . . .
H136 H 0.6293 0.2846 0.3944 0.121 Uiso 1 1 calc R U . . .
C128 C 0.6645(5) 0.3400(5) 0.4010(4) 0.098(3) Uani 1 1 d D U . . .
H128 H 0.6478 0.3577 0.4142 0.117 Uiso 1 1 calc R U . . .
C178 C 0.3882(3) 0.2931(5) 0.4307(3) 0.076(3) Uani 1 1 d D U . . .
H178 H 0.3995 0.2954 0.4092 0.091 Uiso 1 1 calc R U . . .
C132 C 0.8458(6) 0.3520(6) 0.3053(4) 0.108(3) Uani 1 1 d D U . . .
C154 C 0.1418(3) 0.3530(4) 0.4703(3) 0.104(3) Uani 1 1 d DG U . . .
C152 C 0.1172(4) 0.3396(4) 0.4423(3) 0.120(4) Uani 1 1 d G U . . .
H152 H 0.1274 0.3181 0.4284 0.143 Uiso 1 1 calc R U . . .
C162 C 0.0778(3) 0.3575(5) 0.4347(3) 0.128(4) Uani 1 1 d G U . . .
H162 H 0.0610 0.3483 0.4155 0.154 Uiso 1 1 calc R U . . .
C184 C 0.0629(3) 0.3888(4) 0.4550(4) 0.135(4) Uani 1 1 d G U . . .
H184 H 0.0359 0.4011 0.4498 0.162 Uiso 1 1 calc R U . . .
C260 C 0.0874(4) 0.4023(4) 0.4831(3) 0.128(4) Uani 1 1 d G U . . .
H260 H 0.0772 0.4237 0.4970 0.153 Uiso 1 1 calc R U . . .
C254 C 0.1269(3) 0.3844(4) 0.4907(3) 0.118(4) Uani 1 1 d G U . . .
H254 H 0.1437 0.3935 0.5098 0.141 Uiso 1 1 calc R U . . .
C282 C 0.4093(4) 0.4023(6) 0.1562(3) 0.095(4) Uani 1 1 d D U . . .
H28A H 0.4146 0.3756 0.1453 0.143 Uiso 1 1 calc R U . . .
H28B H 0.4360 0.4135 0.1661 0.143 Uiso 1 1 calc R U . . .
H28C H 0.3971 0.4220 0.1394 0.143 Uiso 1 1 calc R U . . .
C270 C 0.8420(5) 0.3922(5) 0.3191(4) 0.115(3) Uani 1 1 d D U . . .
C308 C 0.7217(5) 0.3899(4) 0.3907(4) 0.097(3) Uani 1 1 d D U . . .
C280 C 0.8367(5) 0.2841(6) 0.2959(4) 0.114(3) Uani 1 1 d D U . . .
C346 C 0.7042(5) 0.3499(5) 0.3883(4) 0.093(3) Uani 1 1 d D U . . .
C290 C 0.1842(4) 0.3006(5) 0.5634(3) 0.088(3) Uani 1 1 d D U . . .
H290 H 0.1722 0.2940 0.5841 0.105 Uiso 1 1 calc R U . . .
C264 C 0.3783(4) 0.3959(6) 0.1837(3) 0.085(3) Uani 1 1 d D U . . .
H26A H 0.3562 0.3757 0.1758 0.102 Uiso 1 1 calc R U . . .
H26B H 0.3640 0.4227 0.1881 0.102 Uiso 1 1 calc R U . . .
C348 C 0.8116(6) 0.4053(5) 0.3408(4) 0.108(3) Uani 1 1 d D U . . .
C252 C 0.8787(5) 0.3407(6) 0.2839(4) 0.109(4) Uani 1 1 d D U . . .
H252 H 0.9003 0.3579 0.2757 0.131 Uiso 1 1 calc R U . . .
N244 N 0.7635(5) 0.2559(4) 0.3330(4) 0.103(3) Uani 1 1 d . U . . .
C324 C 0.8077(6) 0.4448(5) 0.3554(4) 0.117(4) Uani 1 1 d D U . . .
H324 H 0.8239 0.4688 0.3504 0.140 Uiso 1 1 calc R U . . .
C300 C 0.4090(4) 0.2804(5) 0.4599(3) 0.082(3) Uani 1 1 d D U . . .
H300 H 0.4382 0.2732 0.4628 0.098 Uiso 1 1 calc R U . . .
C322 C 0.5715(5) 0.4582(6) 0.4539(4) 0.092(3) Uani 1 1 d . U . . .
C310 C 0.2867(5) 0.4145(5) 0.2251(4) 0.104(4) Uani 1 1 d D U . . .
H31A H 0.3031 0.4166 0.2047 0.125 Uiso 1 1 calc R U . . .
H31B H 0.2564 0.4120 0.2178 0.125 Uiso 1 1 calc R U . . .
C274 C 0.7761(5) 0.4431(5) 0.3783(4) 0.107(4) Uani 1 1 d D U . . .
H274 H 0.7679 0.4648 0.3928 0.128 Uiso 1 1 calc R U . . .
C250 C 0.3708(4) 0.2662(5) 0.5800(3) 0.089(3) Uani 1 1 d D U . . .
H250 H 0.3985 0.2607 0.5896 0.107 Uiso 1 1 calc R U . . .
C328 C 0.4337(5) 0.3310(5) 0.2118(4) 0.095(3) Uani 1 1 d D U . . .
H32A H 0.4552 0.3395 0.1960 0.114 Uiso 1 1 calc R U . . .
H32B H 0.4492 0.3206 0.2325 0.114 Uiso 1 1 calc R U . . .
C248 C 0.8714(5) 0.2984(6) 0.2778(4) 0.111(4) Uani 1 1 d D U . . .
H248 H 0.8874 0.2815 0.2635 0.134 Uiso 1 1 calc R U . . .
C296 C 0.7700(6) 0.1892(5) 0.3140(5) 0.119(4) Uani 1 1 d D U . . .
H296 H 0.7813 0.1656 0.3032 0.143 Uiso 1 1 calc R U . . .
C330 C 0.7128(6) 0.5741(6) 0.5284(5) 0.119(4) Uani 1 1 d D U . . .
H33A H 0.7386 0.5914 0.5267 0.143 Uiso 1 1 calc R U . . .
H33B H 0.6940 0.5880 0.5440 0.143 Uiso 1 1 calc R U . . .
C342 C 0.2649(4) 0.3641(6) 0.2811(4) 0.098(3) Uani 1 1 d D U . . .
H34A H 0.2725 0.3396 0.2952 0.118 Uiso 1 1 calc R U . . .
H34B H 0.2675 0.3891 0.2956 0.118 Uiso 1 1 calc R U . . .
C201 C 0.5097(6) 0.2263(5) 0.3490(4) 0.104(3) Uani 1 1 d D U . . .
C49 C 0.8719(5) 0.4250(5) 0.3060(4) 0.151(4) Uani 1 1 d DG U . . .
C189 C 0.9082(6) 0.4369(5) 0.3249(3) 0.168(5) Uani 1 1 d G U . . .
H189 H 0.9147 0.4245 0.3463 0.202 Uiso 1 1 calc R U . . .
C217 C 0.9351(5) 0.4669(6) 0.3126(4) 0.180(6) Uani 1 1 d G U . . .
H217 H 0.9599 0.4751 0.3255 0.216 Uiso 1 1 calc R U . . .
C205 C 0.9256(6) 0.4851(5) 0.2813(5) 0.184(6) Uani 1 1 d G U . . .
H205 H 0.9439 0.5056 0.2729 0.221 Uiso 1 1 calc R U . . .
C109 C 0.8892(6) 0.4732(6) 0.2624(4) 0.184(6) Uani 1 1 d G U . . .
H109 H 0.8827 0.4856 0.2411 0.221 Uiso 1 1 calc R U . . .
C53 C 0.8624(5) 0.4431(6) 0.2747(4) 0.174(5) Uani 1 1 d G U . . .
H53 H 0.8376 0.4350 0.2618 0.209 Uiso 1 1 calc R U . . .
C361 C 0.2194(4) 0.3600(7) 0.2684(4) 0.117(5) Uani 1 1 d D U . . .
H36A H 0.2136 0.3795 0.2497 0.176 Uiso 1 1 calc R U . . .
H36B H 0.2009 0.3663 0.2866 0.176 Uiso 1 1 calc R U . . .
H36C H 0.2142 0.3314 0.2605 0.176 Uiso 1 1 calc R U . . .
C219 C 0.5757(5) 0.6024(7) 0.5730(4) 0.117(5) Uani 1 1 d D U . . .
H21C H 0.5564 0.6216 0.5606 0.175 Uiso 1 1 calc R U . . .
H21D H 0.5898 0.6170 0.5921 0.175 Uiso 1 1 calc R U . . .
H21E H 0.5595 0.5788 0.5812 0.175 Uiso 1 1 calc R U . . .
C356 C 0.6086(5) 0.5866(7) 0.5500(4) 0.115(4) Uani 1 1 d D U . . .
H35A H 0.6286 0.5681 0.5630 0.138 Uiso 1 1 calc R U . . .
H35B H 0.6249 0.6106 0.5419 0.138 Uiso 1 1 calc R U . . .
C27 C 0.4430(5) 0.4144(5) 0.2346(4) 0.091(3) Uani 1 1 d D U . . .
H27A H 0.4617 0.4028 0.2531 0.110 Uiso 1 1 calc R U . . .
H27B H 0.4607 0.4194 0.2152 0.110 Uiso 1 1 calc R U . . .
C95 C 0.2927(6) 0.2833(5) 0.2394(4) 0.117(5) Uani 1 1 d D U . . .
H95A H 0.2786 0.2613 0.2258 0.175 Uiso 1 1 calc R U . . .
H95B H 0.2786 0.2865 0.2606 0.175 Uiso 1 1 calc R U . . .
H95C H 0.3225 0.2757 0.2443 0.175 Uiso 1 1 calc R U . . .
C3 C 0.7332(6) 0.1916(5) 0.3316(5) 0.119(4) Uani 1 1 d D U . . .
H3 H 0.7147 0.1688 0.3351 0.143 Uiso 1 1 calc R U . . .
C185 C 0.8419(5) 0.2154(5) 0.2743(4) 0.155(4) Uani 1 1 d DG U . . .
C227 C 0.8328(5) 0.2138(5) 0.2397(4) 0.169(5) Uani 1 1 d G U . . .
H227 H 0.8131 0.2328 0.2293 0.203 Uiso 1 1 calc R U . . .
C7 C 0.8527(6) 0.1843(6) 0.2203(3) 0.181(6) Uani 1 1 d G U . . .
H7 H 0.8465 0.1833 0.1967 0.217 Uiso 1 1 calc R U . . .
C51 C 0.8816(6) 0.1565(5) 0.2355(5) 0.183(6) Uani 1 1 d G U . . .
H51 H 0.8951 0.1364 0.2223 0.219 Uiso 1 1 calc R U . . .
C115 C 0.8906(5) 0.1581(5) 0.2701(5) 0.177(6) Uani 1 1 d G U . . .
H115 H 0.9103 0.1391 0.2805 0.212 Uiso 1 1 calc R U . . .
C207 C 0.8707(6) 0.1875(6) 0.2895(4) 0.168(5) Uani 1 1 d G U . . .
H207 H 0.8769 0.1886 0.3131 0.202 Uiso 1 1 calc R U . . .
C231 C 0.6541(8) 0.6182(8) 0.4351(4) 0.142(7) Uani 1 1 d D U . . .
H23A H 0.6767 0.6084 0.4212 0.214 Uiso 1 1 d R U . . .
H23B H 0.6457 0.6465 0.4284 0.214 Uiso 1 1 d R U . . .
H23C H 0.6296 0.5995 0.4322 0.214 Uiso 1 1 d R U . . .
C352 C 0.2932(7) 0.4530(6) 0.2454(5) 0.126(6) Uani 1 1 d D U . . .
H35C H 0.2880 0.4774 0.2310 0.188 Uiso 1 1 calc R U . . .
H35D H 0.3224 0.4537 0.2552 0.188 Uiso 1 1 calc R U . . .
H35E H 0.2734 0.4532 0.2636 0.188 Uiso 1 1 calc R U . . .
C358 C 0.5645(9) 0.4935(8) 0.5577(6) 0.173(8) Uani 1 1 d D U . . .
H35F H 0.5718 0.4685 0.5449 0.260 Uiso 1 1 d R U . . .
H35G H 0.5443 0.4860 0.5744 0.260 Uiso 1 1 d R U . . .
H35H H 0.5902 0.5051 0.5690 0.260 Uiso 1 1 d R U . . .
C199 C 0.6700(6) 0.6182(6) 0.4719(4) 0.117(4) Uani 1 1 d D U . . .
H19A H 0.6475 0.6290 0.4860 0.140 Uiso 1 1 calc R U . . .
H19B H 0.6949 0.6369 0.4749 0.140 Uiso 1 1 calc R U . . .
C135 C 0.6269(7) 0.1643(8) 0.6067(6) 0.159(5) Uani 1 1 d D U . . .
H13A H 0.6549 0.1772 0.6036 0.191 Uiso 1 1 calc DR U . . .
H13B H 0.6263 0.1544 0.6302 0.191 Uiso 1 1 calc R U . . .
C141 C 0.5909(6) 0.2344(8) 0.6362(5) 0.159(5) Uani 1 1 d D U . . .
H14A H 0.5910 0.2157 0.6560 0.191 Uiso 1 1 calc R U . . .
H14B H 0.6189 0.2484 0.6365 0.191 Uiso 1 1 calc R U . . .
C261 C 0.6818(6) 0.2726(8) 0.5894(5) 0.173(5) Uani 1 1 d D U . . .
H26C H 0.6956 0.2988 0.5825 0.207 Uiso 1 1 calc R U . . .
H26D H 0.6589 0.2806 0.6041 0.207 Uiso 1 1 calc R U . . .
C243 C 0.4089(6) 0.2955(6) 0.1964(4) 0.127(6) Uani 1 1 d D U . . .
H24A H 0.3983 0.3032 0.1737 0.190 Uiso 1 1 calc R U . . .
H24B H 0.3850 0.2891 0.2102 0.190 Uiso 1 1 calc R U . . .
H24C H 0.4273 0.2709 0.1953 0.190 Uiso 1 1 calc R U . . .
C241 C 0.7243(8) 0.5317(7) 0.5409(6) 0.156(7) Uani 1 1 d D U . . .
H24D H 0.7368 0.5159 0.5229 0.233 Uiso 1 1 calc R U . . .
H24E H 0.6988 0.5174 0.5477 0.233 Uiso 1 1 calc R U . . .
H24F H 0.7448 0.5340 0.5602 0.233 Uiso 1 1 calc R U . . .
C129 C 0.5297(10) 0.0338(7) 0.3881(8) 0.181(5) Uani 1 1 d D U . . .
H12A H 0.5343 0.0451 0.4112 0.217 Uiso 1 1 calc R U . . .
H12B H 0.4986 0.0327 0.3837 0.217 Uiso 1 1 calc R U . . .
C123 C 0.4256(6) 0.4553(5) 0.2457(5) 0.126(6) Uani 1 1 d D U . . .
H12C H 0.4080 0.4676 0.2273 0.189 Uiso 1 1 calc R U . . .
H12D H 0.4490 0.4742 0.2521 0.189 Uiso 1 1 calc R U . . .
H12E H 0.4083 0.4508 0.2651 0.189 Uiso 1 1 calc R U . . .
C121 C 0.7867(6) 0.2304(5) 0.3159(5) 0.115(3) Uani 1 1 d D U . . .
N61 N 0.5851(4) 0.1653(4) 0.3656(3) 0.139(4) Uani 1 1 d G U . . .
C245 C 0.6053(4) 0.1796(4) 0.3954(2) 0.133(4) Uani 1 1 d G U . D .
H245 H 0.5946 0.1722 0.4164 0.159 Uiso 1 1 calc R U . . .
C63 C 0.6410(4) 0.2047(4) 0.3943(2) 0.126(4) Uani 1 1 d G U . D .
H63 H 0.6548 0.2144 0.4147 0.151 Uiso 1 1 calc R U . . .
C9 C 0.6567(4) 0.2155(4) 0.3636(3) 0.114(3) Uani 1 1 d DG U . D .
C265 C 0.6365(4) 0.2012(4) 0.3338(2) 0.119(4) Uani 1 1 d G U . D .
H265 H 0.6472 0.2086 0.3127 0.143 Uiso 1 1 calc R U . . .
C259 C 0.6008(4) 0.1761(4) 0.3348(2) 0.132(4) Uani 1 1 d G U . D .
H259 H 0.5870 0.1664 0.3145 0.158 Uiso 1 1 calc R U . . .
C69 C 0.6852(5) 0.1984(9) 0.5405(6) 0.159(5) Uani 1 1 d D U . . .
H69A H 0.6789 0.1765 0.5570 0.190 Uiso 1 1 calc R U . . .
H69B H 0.6763 0.1882 0.5176 0.190 Uiso 1 1 calc R U . . .
C287 C 0.6736(6) 0.2856(8) 0.5191(5) 0.154(5) Uani 1 1 d D U . . .
H28D H 0.6584 0.3123 0.5219 0.184 Uiso 1 1 calc R U . . .
H28E H 0.7042 0.2909 0.5238 0.184 Uiso 1 1 calc R U . . .
C239 C 0.5329(6) 0.1741(8) 0.5990(6) 0.158(5) Uani 1 1 d D U . . .
H23D H 0.5102 0.1950 0.6016 0.190 Uiso 1 1 calc R U . . .
H23E H 0.5270 0.1601 0.5771 0.190 Uiso 1 1 calc R U . . .
C255 C 0.7319(5) 0.2081(10) 0.5425(6) 0.178(8) Uani 1 1 d D U . . .
H25A H 0.7446 0.1979 0.5221 0.266 Uiso 1 1 calc R U . . .
H25B H 0.7455 0.1943 0.5623 0.266 Uiso 1 1 calc DR U . . .
H25C H 0.7360 0.2383 0.5444 0.266 Uiso 1 1 calc DR U . . .
C269 C 0.6669(6) 0.2721(9) 0.4836(5) 0.174(8) Uani 1 1 d D U . . .
H26E H 0.6885 0.2848 0.4701 0.261 Uiso 1 1 calc R U . . .
H26F H 0.6386 0.2810 0.4749 0.261 Uiso 1 1 calc R U . . .
H26G H 0.6690 0.2417 0.4823 0.261 Uiso 1 1 calc R U . . .
C35 C 0.6192(8) 0.1283(8) 0.5823(6) 0.180(8) Uani 1 1 d D U . . .
H35I H 0.6169 0.1390 0.5592 0.270 Uiso 1 1 calc R U . . .
H35J H 0.5929 0.1140 0.5873 0.270 Uiso 1 1 calc R U . . .
H35K H 0.6429 0.1086 0.5847 0.270 Uiso 1 1 calc R U . . .
C147 C 0.5576(8) 0.2667(9) 0.6396(7) 0.187(8) Uani 1 1 d D U . . .
H14C H 0.5319 0.2563 0.6272 0.280 Uiso 1 1 d R U . . .
H14D H 0.5671 0.2923 0.6290 0.280 Uiso 1 1 d R U . . .
H14E H 0.5514 0.2724 0.6630 0.280 Uiso 1 1 d R U . . .
C237 C 0.5293(8) 0.1420(9) 0.6262(7) 0.199(8) Uani 1 1 d D U . . .
H23F H 0.5498 0.1208 0.6200 0.299 Uiso 1 1 d R U . . .
H23G H 0.5009 0.1298 0.6254 0.299 Uiso 1 1 d R U . . .
H23H H 0.5368 0.1520 0.6490 0.299 Uiso 1 1 d R U . . .
C41 C 0.7138(6) 0.2488(8) 0.6104(6) 0.235(10) Uani 1 1 d D U . . .
H41A H 0.7384 0.2427 0.5973 0.353 Uiso 1 1 calc DR U . . .
H41B H 0.7012 0.2225 0.6177 0.353 Uiso 1 1 calc DR U . . .
H41C H 0.7229 0.2653 0.6303 0.353 Uiso 1 1 calc R U . . .
C77 C 0.4246(7) 0.1742(7) 0.3627(8) 0.164(5) Uani 1 1 d D U . . .
H77A H 0.4326 0.1965 0.3791 0.197 Uiso 1 1 calc R U . . .
H77B H 0.4330 0.1838 0.3404 0.197 Uiso 1 1 calc R U . . .
C331 C 0.4629(9) 0.1414(9) 0.4429(7) 0.191(9) Uani 1 1 d D U . . .
H33C H 0.4821 0.1632 0.4356 0.286 Uiso 1 1 calc R U . . .
H33D H 0.4771 0.1251 0.4610 0.286 Uiso 1 1 calc R U . . .
H33E H 0.4372 0.1542 0.4510 0.286 Uiso 1 1 calc R U . . .
C37 C 0.4512(9) 0.1136(8) 0.4141(7) 0.168(5) Uani 1 1 d D U . . .
H37A H 0.4208 0.1069 0.4157 0.202 Uiso 1 1 calc R U . . .
H37B H 0.4670 0.0872 0.4183 0.202 Uiso 1 1 calc R U . . .
C21 C 0.6019(10) 0.0699(8) 0.3566(7) 0.184(5) Uani 1 1 d D U . . .
H21F H 0.6084 0.0436 0.3449 0.220 Uiso 1 1 calc R U . . .
H21G H 0.6119 0.0936 0.3432 0.220 Uiso 1 1 calc R U . . .
C345 C 0.5263(10) 0.0499(8) 0.3214(7) 0.179(5) Uani 1 1 d D U . . .
H34C H 0.5365 0.0207 0.3203 0.215 Uiso 1 1 calc R U . . .
H34D H 0.4949 0.0495 0.3200 0.215 Uiso 1 1 calc DR U . . .
C177 C 0.4289(9) 0.0865(6) 0.3468(7) 0.172(5) Uani 1 1 d D U . . .
H17A H 0.4437 0.0593 0.3491 0.207 Uiso 1 1 calc R U . . .
H17B H 0.3998 0.0827 0.3543 0.207 Uiso 1 1 calc DR U . . .
C81 C 0.3774(7) 0.1703(7) 0.3612(8) 0.188(9) Uani 1 1 d D U . . .
H81A H 0.3653 0.1866 0.3422 0.282 Uiso 1 1 calc R U . . .
H81B H 0.3665 0.1807 0.3822 0.282 Uiso 1 1 calc R U . . .
H81C H 0.3695 0.1409 0.3582 0.282 Uiso 1 1 calc DR U . . .
C159 C 0.6228(11) 0.0703(9) 0.3912(8) 0.216(9) Uani 1 1 d D U . . .
H15A H 0.6370 0.0436 0.3958 0.324 Uiso 1 1 d R U . . .
H15B H 0.6018 0.0752 0.4080 0.324 Uiso 1 1 d R U . . .
H15C H 0.6438 0.0929 0.3923 0.324 Uiso 1 1 d R U . . .
C301 C 0.5421(11) 0.0745(9) 0.2925(8) 0.213(9) Uani 1 1 d D U . . .
H30A H 0.5730 0.0772 0.2952 0.319 Uiso 1 1 calc R U . . .
H30B H 0.5291 0.1022 0.2920 0.319 Uiso 1 1 calc R U . . .
H30C H 0.5345 0.0600 0.2713 0.319 Uiso 1 1 calc R U . . .
C167 C 0.5473(6) 0.5247(7) 0.5320(5) 0.134(4) Uani 1 1 d D U . . .
H16A H 0.5259 0.5421 0.5426 0.160 Uiso 1 1 calc R U . . .
H16B H 0.5326 0.5092 0.5132 0.160 Uiso 1 1 calc R U . . .
C337 C 0.5428(12) -0.0109(7) 0.3912(9) 0.225(10) Uani 1 1 d D U . . .
H33F H 0.5620 -0.0168 0.3732 0.338 Uiso 1 1 d R U . . .
H33G H 0.5177 -0.0288 0.3883 0.338 Uiso 1 1 d R U . . .
H33H H 0.5575 -0.0165 0.4131 0.338 Uiso 1 1 d R U . . .
C349 C 0.7639(7) 0.5818(7) 0.4579(6) 0.152(7) Uani 1 1 d D U . . .
H34E H 0.7534 0.6103 0.4543 0.228 Uiso 1 1 calc R U . . .
H34F H 0.7825 0.5743 0.4399 0.228 Uiso 1 1 calc R U . . .
H34G H 0.7799 0.5802 0.4797 0.228 Uiso 1 1 calc R U . . .
C173 C 0.7268(6) 0.5520(6) 0.4576(5) 0.122(4) Uani 1 1 d D U . . .
H17C H 0.7374 0.5241 0.4646 0.146 Uiso 1 1 calc R U . . .
H17D H 0.7146 0.5495 0.4342 0.146 Uiso 1 1 calc R U . . .
C79 C 0.5551(6) 0.6020(7) 0.4890(5) 0.131(4) Uani 1 1 d D U . . .
H79A H 0.5389 0.6194 0.5043 0.157 Uiso 1 1 calc R U . . .
H79B H 0.5753 0.6202 0.4777 0.157 Uiso 1 1 calc R U . . .
C175 C 0.5252(7) 0.5819(8) 0.4630(6) 0.166(8) Uani 1 1 d D U . . .
H17E H 0.5411 0.5634 0.4487 0.248 Uiso 1 1 calc R U . . .
H17F H 0.5111 0.6036 0.4490 0.248 Uiso 1 1 calc R U . . .
H17G H 0.5038 0.5657 0.4743 0.248 Uiso 1 1 calc R U . . .
C89 C 0.4265(11) 0.0990(9) 0.3105(7) 0.208(9) Uani 1 1 d D U . . .
H89A H 0.3967 0.1007 0.3023 0.311 Uiso 1 1 calc R U . . .
H89B H 0.4412 0.0783 0.2973 0.311 Uiso 1 1 calc DR U . . .
H89C H 0.4400 0.1263 0.3081 0.311 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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
P66 Pt32 P24 99.23(13) . . ?
O106 Pt32 P24 86.5(2) . . ?
O106 Pt32 P66 167.9(3) . . ?
O106 Pt32 N86 82.0(3) . . ?
N86 Pt32 P24 168.2(2) . . ?
N86 Pt32 P66 92.6(2) . . ?
P52 Pt58 P94 96.97(19) . . ?
O96 Pt58 P94 90.8(3) . . ?
O96 Pt58 P52 172.2(3) . . ?
N36 Pt58 P94 170.8(3) . . ?
N36 Pt58 P52 92.1(3) . . ?
N36 Pt58 O96 80.1(4) . . ?
P30 Pt28 P92 96.85(18) . . ?
O64 Pt28 P30 171.5(4) . . ?
O64 Pt28 P92 89.8(4) . . ?
O64 Pt28 N76 80.5(4) . . ?
N76 Pt28 P30 93.0(3) . . ?
N76 Pt28 P92 170.1(3) . . ?
P88 Pt90 P60 96.5(3) . . ?
O10 Pt90 P60 90.2(4) . . ?
O10 Pt90 P88 173.0(5) . . ?
N61 Pt90 P60 167.7(4) . . ?
N61 Pt90 P88 95.6(4) . . ?
N61 Pt90 O10 77.6(5) . . ?
C264 P24 Pt32 123.6(4) . . ?
C328 P24 Pt32 108.6(5) . . ?
C328 P24 C264 106.3(7) . . ?
C27 P24 Pt32 106.2(5) . . ?
C27 P24 C264 105.7(7) . . ?
C27 P24 C328 105.1(7) . . ?
C212 P66 Pt32 109.5(5) . . ?
C310 P66 Pt32 119.9(6) . . ?
C310 P66 C212 106.7(7) . . ?
C310 P66 C342 104.3(8) . . ?
C342 P66 Pt32 111.3(4) . . ?
C342 P66 C212 104.0(8) . . ?
C330 P30 Pt28 114.7(7) . . ?
C199 P30 Pt28 115.4(7) . . ?
C199 P30 C330 105.0(8) . . ?
C199 P30 C173 104.5(10) . . ?
C173 P30 Pt28 112.0(6) . . ?
C173 P30 C330 104.1(9) . . ?
C356 P92 Pt28 117.7(5) . . ?
C356 P92 C167 104.5(10) . . ?
C356 P92 C79 102.9(9) . . ?
C167 P92 Pt28 110.1(8) . . ?
C167 P92 C79 107.1(10) . . ?
C79 P92 Pt28 113.6(7) . . ?
C261 P94 Pt58 113.5(7) . . ?
C261 P94 C69 108.6(10) . . ?
C69 P94 Pt58 115.9(7) . . ?
C287 P94 Pt58 114.3(6) . . ?
C287 P94 C261 98.8(11) . . ?
C287 P94 C69 104.1(10) . . ?
C135 P52 Pt58 120.3(7) . . ?
C135 P52 C141 98.6(10) . . ?
C135 P52 C239 107.5(11) . . ?
C141 P52 Pt58 110.6(8) . . ?
C239 P52 Pt58 111.1(6) . . ?
C239 P52 C141 107.5(11) . . ?
C77 P60 Pt90 108.6(8) . . ?
C37 P60 Pt90 108.8(11) . . ?
C37 P60 C77 110.0(15) . . ?
C37 P60 C177 109.5(13) . . ?
C177 P60 Pt90 120.0(10) . . ?
C177 P60 C77 99.3(12) . . ?
C129 P88 Pt90 122.2(10) . . ?
C129 P88 C21 109.8(14) . . ?
C129 P88 C345 96.2(13) . . ?
C21 P88 Pt90 112.5(10) . . ?
C21 P88 C345 98.5(14) . . ?
C345 P88 Pt90 114.1(9) . . ?
C4 O106 Pt32 119.4(8) . . ?
C118 O96 Pt58 117.4(9) . . ?
C108 N68 C70 105.6(9) . . ?
C240 N86 Pt32 120.6(4) . . ?
C240 N86 C210 120.0 . . ?
C210 N86 Pt32 119.3(4) . . ?
N86 C240 H240 120.0 . . ?
N86 C240 C104 120.0 . . ?
C104 C240 H240 120.0 . . ?
C240 C104 H104 120.0 . . ?
C16 C104 C240 120.0 . . ?
C16 C104 H104 120.0 . . ?
C104 C16 C84 117.3(7) . . ?
C204 C16 C104 120.0 . . ?
C204 C16 C84 122.7(7) . . ?
C16 C204 H204 120.0 . . ?
C16 C204 C210 120.0 . . ?
C210 C204 H204 120.0 . . ?
N86 C210 H210 120.0 . . ?
C204 C210 N86 120.0 . . ?
C204 C210 H210 120.0 . . ?
C156 N40 C164 105.5(9) . . ?
C224 N98 C146 110.1(9) . . ?
C14 N100 C26 109.6(9) . . ?
C70 C84 C16 116.8(8) . . ?
C26 C84 C16 115.8(8) . . ?
C26 C84 C70 127.4(9) . . ?
C26 C1 H1 126.7 . . ?
C192 C1 H1 126.7 . . ?
C192 C1 C26 106.7(10) . . ?
N68 C70 C84 125.2(9) . . ?
N68 C70 C178 110.7(9) . . ?
C84 C70 C178 124.0(9) . . ?
C322 O64 Pt28 122.2(11) . . ?
N68 C108 C8 125.2(10) . . ?
N68 C108 C300 110.6(9) . . ?
C8 C108 C300 124.2(11) . . ?
O96 C118 C230 115.1(13) . . ?
O22 C118 O96 123.1(14) . . ?
O22 C118 C230 121.7(17) . . ?
C201 O10 Pt90 116.6(11) . . ?
C194 N54 C348 109.2(13) . . ?
C234 N36 Pt58 116.7(5) . . ?
C234 N36 C334 120.0 . . ?
C334 N36 Pt58 121.6(5) . . ?
N36 C234 H234 120.0 . . ?
C130 C234 N36 120.0 . . ?
C130 C234 H234 120.0 . . ?
C234 C130 H130 120.0 . . ?
C234 C130 C238 120.0 . . ?
C238 C130 H130 120.0 . . ?
C130 C238 C8 120.2(9) . . ?
C286 C238 C130 120.0 . . ?
C286 C238 C8 119.7(9) . . ?
C238 C286 H286 120.0 . . ?
C334 C286 C238 120.0 . . ?
C334 C286 H286 120.0 . . ?
N36 C334 H334 120.0 . . ?
C286 C334 N36 120.0 . . ?
C286 C334 H334 120.0 . . ?
C108 C8 C238 116.0(9) . . ?
C108 C8 C224 126.3(10) . . ?
C224 C8 C238 117.2(9) . . ?
N100 C14 C160 125.4(10) . . ?
N100 C14 C192 107.9(9) . . ?
C192 C14 C160 126.8(11) . . ?
C146 C38 C46 116.9(10) . . ?
C164 C38 C46 118.2(10) . . ?
C164 C38 C146 124.1(9) . . ?
C84 C26 N100 125.2(10) . . ?
C84 C26 C1 128.4(10) . . ?
C1 C26 N100 106.0(9) . . ?
O82 C4 O106 125.2(13) . . ?
O82 C4 C42 122.5(11) . . ?
O106 C4 C42 112.0(12) . . ?
C346 N44 C226 102.5(13) . . ?
C120 C46 C38 119.8(9) . . ?
C120 C46 C122 120.0 . . ?
C122 C46 C38 120.2(9) . . ?
C46 C120 H120 120.0 . . ?
C20 C120 C46 120.0 . . ?
C20 C120 H120 120.0 . . ?
C120 C20 H20 120.0 . . ?
C120 C20 C48 120.0 . . ?
C48 C20 H20 120.0 . . ?
C20 C48 H48 120.0 . . ?
C116 C48 C20 120.0 . . ?
C116 C48 H48 120.0 . . ?
C48 C116 H116 120.0 . . ?
C122 C116 C48 120.0 . . ?
C122 C116 H116 120.0 . . ?
C46 C122 H122 120.0 . . ?
C116 C122 C46 120.0 . . ?
C116 C122 H122 120.0 . . ?
C268 N76 Pt28 120.1(5) . . ?
C268 N76 C228 120.0 . . ?
C228 N76 Pt28 119.7(5) . . ?
N76 C268 H268 120.0 . . ?
N76 C268 C306 120.0 . . ?
C306 C268 H268 120.0 . . ?
C268 C306 H306 120.0 . . ?
C222 C306 C268 120.0 . . ?
C222 C306 H306 120.0 . . ?
C306 C222 C318 120.0 . . ?
C306 C222 C308 120.2(9) . . ?
C318 C222 C308 119.8(9) . . ?
C222 C318 H318 120.0 . . ?
C222 C318 C228 120.0 . . ?
C228 C318 H318 120.0 . . ?
N76 C228 H228 120.0 . . ?
C318 C228 N76 120.0 . . ?
C318 C228 H228 120.0 . . ?
C74 C148 C200 120.0 . . ?
C74 C148 C220 121.0(6) . . ?
C200 C148 C220 118.9(6) . . ?
C148 C74 H74 120.0 . . ?
C232 C74 C148 120.0 . . ?
C232 C74 H74 120.0 . . ?
C74 C232 C78 120.0 . . ?
C74 C232 C322 117.3(8) . . ?
C78 C232 C322 122.7(8) . . ?
C232 C78 H78 120.0 . . ?
C232 C78 C230 120.0 . . ?
C230 C78 H78 120.0 . . ?
C78 C230 C118 117.2(9) . . ?
C78 C230 C200 120.0 . . ?
C200 C230 C118 122.7(9) . . ?
C148 C200 H200 120.0 . . ?
C230 C200 C148 120.0 . . ?
C230 C200 H200 120.0 . . ?
C156 C216 H216 126.6 . . ?
C290 C216 H216 126.6 . . ?
C290 C216 C156 106.9(11) . . ?
N98 C146 C38 127.9(9) . . ?
N98 C146 C174 107.3(10) . . ?
C38 C146 C174 124.7(10) . . ?
C146 C174 H174 127.5 . . ?
C250 C174 C146 105.0(10) . . ?
C250 C174 H174 127.5 . . ?
N98 C224 C8 125.7(10) . . ?
N98 C224 C250 107.6(10) . . ?
C250 C224 C8 126.8(11) . . ?
P66 C212 H21A 109.3 . . ?
P66 C212 H21B 109.3 . . ?
H21A C212 H21B 108.0 . . ?
C95 C212 P66 111.4(10) . . ?
C95 C212 H21A 109.3 . . ?
C95 C212 H21B 109.3 . . ?
N40 C164 C38 127.0(10) . . ?
N40 C164 C290 110.6(10) . . ?
C38 C164 C290 122.4(11) . . ?
C124 C220 C148 120.2(6) . . ?
C124 C220 C202 120.0 . . ?
C202 C220 C148 119.7(6) . . ?
C220 C124 H124 120.0 . . ?
C144 C124 C220 120.0 . . ?
C144 C124 H124 120.0 . . ?
C124 C144 C201 119.8(8) . . ?
C56 C144 C124 120.0 . . ?
C56 C144 C201 120.1(8) . . ?
C144 C56 H56 120.0 . . ?
C144 C56 C42 120.0 . . ?
C42 C56 H56 120.0 . . ?
C56 C42 C4 122.2(8) . . ?
C56 C42 C202 120.0 . . ?
C202 C42 C4 117.6(7) . . ?
C220 C202 H202 120.0 . . ?
C42 C202 C220 120.0 . . ?
C42 C202 H202 120.0 . . ?
N40 C156 C216 111.2(10) . . ?
N40 C156 C160 125.2(10) . . ?
C160 C156 C216 123.5(12) . . ?
N54 C194 C308 126.1(14) . . ?
N54 C194 C274 108.6(15) . . ?
C274 C194 C308 125.0(16) . . ?
C198 C226 N44 122.2(15) . . ?
C136 C226 N44 113.2(13) . . ?
C136 C226 C198 124.6(16) . . ?
C132 N126 C280 105.9(15) . . ?
C14 C160 C154 117.2(10) . . ?
C156 C160 C14 125.1(10) . . ?
C156 C160 C154 116.7(10) . . ?
C226 C198 C9 118.0(14) . . ?
C168 C198 C226 124.8(14) . . ?
C168 C198 C9 117.1(14) . . ?
C198 C168 N244 128.1(14) . . ?
C198 C168 C3 125.5(18) . . ?
C3 C168 N244 106.4(15) . . ?
C280 C180 C185 109.5(16) . . ?
C121 C180 C280 128.4(15) . . ?
C121 C180 C185 122.0(17) . . ?
C1 C192 C14 109.5(10) . . ?
C1 C192 H192 125.2 . . ?
C14 C192 H192 125.2 . . ?
C226 C136 H136 127.2 . . ?
C226 C136 C128 105.6(15) . . ?
C128 C136 H136 127.2 . . ?
C136 C128 H128 126.5 . . ?
C136 C128 C346 107.1(14) . . ?
C346 C128 H128 126.5 . . ?
C70 C178 H178 127.1 . . ?
C300 C178 C70 105.9(10) . . ?
C300 C178 H178 127.1 . . ?
N126 C132 C270 124.6(16) . . ?
N126 C132 C252 112.1(16) . . ?
C270 C132 C252 123.0(18) . . ?
C152 C154 C160 118.6(10) . . ?
C152 C154 C254 120.0 . . ?
C254 C154 C160 121.4(10) . . ?
C154 C152 H152 120.0 . . ?
C154 C152 C162 120.0 . . ?
C162 C152 H152 120.0 . . ?
C152 C162 H162 120.0 . . ?
C152 C162 C184 120.0 . . ?
C184 C162 H162 120.0 . . ?
C162 C184 H184 120.0 . . ?
C260 C184 C162 120.0 . . ?
C260 C184 H184 120.0 . . ?
C184 C260 H260 120.0 . . ?
C254 C260 C184 120.0 . . ?
C254 C260 H260 120.0 . . ?
C154 C254 H254 120.0 . . ?
C260 C254 C154 120.0 . . ?
C260 C254 H254 120.0 . . ?
H28A C282 H28B 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
C264 C282 H28A 109.5 . . ?
C264 C282 H28B 109.5 . . ?
C264 C282 H28C 109.5 . . ?
C132 C270 C49 115.5(16) . . ?
C348 C270 C132 126.5(15) . . ?
C348 C270 C49 117.7(16) . . ?
C194 C308 C222 116.8(13) . . ?
C346 C308 C222 117.6(13) . . ?
C346 C308 C194 125.5(13) . . ?
N126 C280 C180 122.7(16) . . ?
N126 C280 C248 107.9(16) . . ?
C180 C280 C248 129.4(18) . . ?
N44 C346 C128 111.5(13) . . ?
N44 C346 C308 125.7(14) . . ?
C308 C346 C128 122.5(15) . . ?
C216 C290 C164 105.6(11) . . ?
C216 C290 H290 127.2 . . ?
C164 C290 H290 127.2 . . ?
P24 C264 H26A 109.1 . . ?
P24 C264 H26B 109.1 . . ?
C282 C264 P24 112.5(10) . . ?
C282 C264 H26A 109.1 . . ?
C282 C264 H26B 109.1 . . ?
H26A C264 H26B 107.8 . . ?
N54 C348 C270 125.1(15) . . ?
N54 C348 C324 107.2(16) . . ?
C270 C348 C324 127.6(18) . . ?
C132 C252 H252 128.3 . . ?
C248 C252 C132 103.4(16) . . ?
C248 C252 H252 128.3 . . ?
C121 N244 C168 106.5(14) . . ?
C348 C324 H324 125.7 . . ?
C274 C324 C348 108.5(17) . . ?
C274 C324 H324 125.7 . . ?
C108 C300 H300 126.5 . . ?
C178 C300 C108 107.0(10) . . ?
C178 C300 H300 126.5 . . ?
O12 C322 O64 121.9(16) . . ?
O12 C322 C232 124.3(12) . . ?
O64 C322 C232 113.6(13) . . ?
P66 C310 H31A 109.2 . . ?
P66 C310 H31B 109.2 . . ?
H31A C310 H31B 107.9 . . ?
C352 C310 P66 112.2(12) . . ?
C352 C310 H31A 109.2 . . ?
C352 C310 H31B 109.2 . . ?
C194 C274 H274 126.9 . . ?
C324 C274 C194 106.2(16) . . ?
C324 C274 H274 126.9 . . ?
C174 C250 C224 109.8(11) . . ?
C174 C250 H250 125.1 . . ?
C224 C250 H250 125.1 . . ?
P24 C328 H32A 108.0 . . ?
P24 C328 H32B 108.0 . . ?
H32A C328 H32B 107.3 . . ?
C243 C328 P24 117.0(12) . . ?
C243 C328 H32A 108.0 . . ?
C243 C328 H32B 108.0 . . ?
C280 C248 H248 124.7 . . ?
C252 C248 C280 110.6(17) . . ?
C252 C248 H248 124.7 . . ?
C3 C296 H296 128.1 . . ?
C3 C296 C121 103.9(16) . . ?
C121 C296 H296 128.1 . . ?
P30 C330 H33A 110.4 . . ?
P30 C330 H33B 110.4 . . ?
H33A C330 H33B 108.6 . . ?
C241 C330 P30 106.7(13) . . ?
C241 C330 H33A 110.4 . . ?
C241 C330 H33B 110.4 . . ?
P66 C342 H34A 108.5 . . ?
P66 C342 H34B 108.5 . . ?
H34A C342 H34B 107.5 . . ?
C361 C342 P66 114.9(11) . . ?
C361 C342 H34A 108.5 . . ?
C361 C342 H34B 108.5 . . ?
O34 C201 O10 127.1(15) . . ?
O34 C201 C144 120.3(14) . . ?
O10 C201 C144 112.5(14) . . ?
C189 C49 C270 120.8(12) . . ?
C189 C49 C53 120.0 . . ?
C53 C49 C270 119.2(12) . . ?
C49 C189 H189 120.0 . . ?
C217 C189 C49 120.0 . . ?
C217 C189 H189 120.0 . . ?
C189 C217 H217 120.0 . . ?
C189 C217 C205 120.0 . . ?
C205 C217 H217 120.0 . . ?
C217 C205 H205 120.0 . . ?
C109 C205 C217 120.0 . . ?
C109 C205 H205 120.0 . . ?
C205 C109 H109 120.0 . . ?
C205 C109 C53 120.0 . . ?
C53 C109 H109 120.0 . . ?
C49 C53 H53 120.0 . . ?
C109 C53 C49 120.0 . . ?
C109 C53 H53 120.0 . . ?
C342 C361 H36A 109.5 . . ?
C342 C361 H36B 109.5 . . ?
C342 C361 H36C 109.5 . . ?
H36A C361 H36B 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
H21C C219 H21D 109.5 . . ?
H21C C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
C356 C219 H21C 109.5 . . ?
C356 C219 H21D 109.5 . . ?
C356 C219 H21E 109.5 . . ?
P92 C356 H35A 109.0 . . ?
P92 C356 H35B 109.0 . . ?
C219 C356 P92 113.1(11) . . ?
C219 C356 H35A 109.0 . . ?
C219 C356 H35B 109.0 . . ?
H35A C356 H35B 107.8 . . ?
P24 C27 H27A 108.6 . . ?
P24 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C123 C27 P24 114.5(12) . . ?
C123 C27 H27A 108.6 . . ?
C123 C27 H27B 108.6 . . ?
C212 C95 H95A 109.5 . . ?
C212 C95 H95B 109.5 . . ?
C212 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C168 C3 C296 110.3(17) . . ?
C168 C3 H3 124.9 . . ?
C296 C3 H3 124.9 . . ?
C227 C185 C180 122.0(14) . . ?
C227 C185 C207 120.0 . . ?
C207 C185 C180 117.8(14) . . ?
C185 C227 H227 120.0 . . ?
C185 C227 C7 120.0 . . ?
C7 C227 H227 120.0 . . ?
C227 C7 H7 120.0 . . ?
C51 C7 C227 120.0 . . ?
C51 C7 H7 120.0 . . ?
C7 C51 H51 120.0 . . ?
C7 C51 C115 120.0 . . ?
C115 C51 H51 120.0 . . ?
C51 C115 H115 120.0 . . ?
C207 C115 C51 120.0 . . ?
C207 C115 H115 120.0 . . ?
C185 C207 H207 120.0 . . ?
C115 C207 C185 120.0 . . ?
C115 C207 H207 120.0 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.4 . . ?
C199 C231 H23A 109.5 . . ?
C199 C231 H23B 109.5 . . ?
C199 C231 H23C 109.5 . . ?
C310 C352 H35C 109.5 . . ?
C310 C352 H35D 109.5 . . ?
C310 C352 H35E 109.5 . . ?
H35C C352 H35D 109.5 . . ?
H35C C352 H35E 109.5 . . ?
H35D C352 H35E 109.5 . . ?
H35F C358 H35G 109.4 . . ?
H35F C358 H35H 109.5 . . ?
H35G C358 H35H 109.6 . . ?
C167 C358 H35F 106.2 . . ?
C167 C358 H35G 113.6 . . ?
C167 C358 H35H 108.5 . . ?
P30 C199 H19A 109.6 . . ?
P30 C199 H19B 109.6 . . ?
C231 C199 P30 110.4(14) . . ?
C231 C199 H19A 109.6 . . ?
C231 C199 H19B 109.6 . . ?
H19A C199 H19B 108.1 . . ?
P52 C135 H13A 110.4 . . ?
P52 C135 H13B 110.4 . . ?
H13A C135 H13B 108.6 . . ?
C35 C135 P52 106.6(15) . . ?
C35 C135 H13A 110.4 . . ?
C35 C135 H13B 110.4 . . ?
P52 C141 H14A 108.7 . . ?
P52 C141 H14B 108.7 . . ?
H14A C141 H14B 107.6 . . ?
C147 C141 P52 114.2(17) . . ?
C147 C141 H14A 108.7 . . ?
C147 C141 H14B 108.7 . . ?
P94 C261 H26C 107.3 . . ?
P94 C261 H26D 107.3 . . ?
H26C C261 H26D 106.9 . . ?
C41 C261 P94 120.2(16) . . ?
C41 C261 H26C 107.3 . . ?
C41 C261 H26D 107.3 . . ?
C328 C243 H24A 109.5 . . ?
C328 C243 H24B 109.5 . . ?
C328 C243 H24C 109.5 . . ?
H24A C243 H24B 109.5 . . ?
H24A C243 H24C 109.5 . . ?
H24B C243 H24C 109.5 . . ?
C330 C241 H24D 109.5 . . ?
C330 C241 H24E 109.5 . . ?
C330 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
P88 C129 H12A 104.3 . . ?
P88 C129 H12B 104.3 . . ?
H12A C129 H12B 105.6 . . ?
C337 C129 P88 132(2) . . ?
C337 C129 H12A 104.3 . . ?
C337 C129 H12B 104.3 . . ?
C27 C123 H12C 109.5 . . ?
C27 C123 H12D 109.5 . . ?
C27 C123 H12E 109.5 . . ?
H12C C123 H12D 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C180 C121 C296 123.5(18) . . ?
N244 C121 C180 122.4(16) . . ?
N244 C121 C296 113.0(17) . . ?
C245 N61 Pt90 117.4(7) . . ?
C245 N61 C259 120.0 . . ?
C259 N61 Pt90 121.3(7) . . ?
N61 C245 H245 120.0 . . ?
C63 C245 N61 120.0 . . ?
C63 C245 H245 120.0 . . ?
C245 C63 H63 120.0 . . ?
C245 C63 C9 120.0 . . ?
C9 C63 H63 120.0 . . ?
C63 C9 C198 122.5(10) . . ?
C265 C9 C198 117.3(10) . . ?
C265 C9 C63 120.0 . . ?
C9 C265 H265 120.0 . . ?
C9 C265 C259 120.0 . . ?
C259 C265 H265 120.0 . . ?
N61 C259 H259 120.0 . . ?
C265 C259 N61 120.0 . . ?
C265 C259 H259 120.0 . . ?
P94 C69 H69A 110.2 . . ?
P94 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
C255 C69 P94 107.7(19) . . ?
C255 C69 H69A 110.2 . . ?
C255 C69 H69B 110.2 . . ?
P94 C287 H28D 108.6 . . ?
P94 C287 H28E 108.6 . . ?
H28D C287 H28E 107.6 . . ?
C269 C287 P94 114.8(18) . . ?
C269 C287 H28D 108.6 . . ?
C269 C287 H28E 108.6 . . ?
P52 C239 H23D 108.0 . . ?
P52 C239 H23E 108.0 . . ?
H23D C239 H23E 107.2 . . ?
C237 C239 P52 117.4(16) . . ?
C237 C239 H23D 108.0 . . ?
C237 C239 H23E 108.0 . . ?
C69 C255 H25A 109.5 . . ?
C69 C255 H25B 109.5 . . ?
C69 C255 H25C 109.5 . . ?
H25A C255 H25B 109.5 . . ?
H25A C255 H25C 109.5 . . ?
H25B C255 H25C 109.5 . . ?
C287 C269 H26E 109.5 . . ?
C287 C269 H26F 109.5 . . ?
C287 C269 H26G 109.5 . . ?
H26E C269 H26F 109.5 . . ?
H26E C269 H26G 109.5 . . ?
H26F C269 H26G 109.5 . . ?
C135 C35 H35I 109.5 . . ?
C135 C35 H35J 109.5 . . ?
C135 C35 H35K 109.5 . . ?
H35I C35 H35J 109.5 . . ?
H35I C35 H35K 109.5 . . ?
H35J C35 H35K 109.5 . . ?
C141 C147 H14C 106.8 . . ?
C141 C147 H14D 108.0 . . ?
C141 C147 H14E 113.4 . . ?
H14C C147 H14D 109.4 . . ?
H14C C147 H14E 109.6 . . ?
H14D C147 H14E 109.5 . . ?
C239 C237 H23F 102.5 . . ?
C239 C237 H23G 110.8 . . ?
C239 C237 H23H 114.7 . . ?
H23F C237 H23G 109.6 . . ?
H23F C237 H23H 109.5 . . ?
H23G C237 H23H 109.5 . . ?
C261 C41 H41A 109.5 . . ?
C261 C41 H41B 109.5 . . ?
C261 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P60 C77 H77A 107.9 . . ?
P60 C77 H77B 107.9 . . ?
H77A C77 H77B 107.2 . . ?
C81 C77 P60 117.6(16) . . ?
C81 C77 H77A 107.9 . . ?
C81 C77 H77B 107.9 . . ?
H33C C331 H33D 109.5 . . ?
H33C C331 H33E 109.5 . . ?
H33D C331 H33E 109.5 . . ?
C37 C331 H33C 109.5 . . ?
C37 C331 H33D 109.5 . . ?
C37 C331 H33E 109.5 . . ?
P60 C37 H37A 106.3 . . ?
P60 C37 H37B 106.3 . . ?
C331 C37 P60 124(2) . . ?
C331 C37 H37A 106.3 . . ?
C331 C37 H37B 106.3 . . ?
H37A C37 H37B 106.4 . . ?
P88 C21 H21F 110.5 . . ?
P88 C21 H21G 110.5 . . ?
H21F C21 H21G 108.7 . . ?
C159 C21 P88 106(2) . . ?
C159 C21 H21F 110.5 . . ?
C159 C21 H21G 110.5 . . ?
P88 C345 H34C 109.8 . . ?
P88 C345 H34D 109.8 . . ?
H34C C345 H34D 108.2 . . ?
C301 C345 P88 109(2) . . ?
C301 C345 H34C 109.8 . . ?
C301 C345 H34D 109.8 . . ?
P60 C177 H17A 109.0 . . ?
P60 C177 H17B 109.0 . . ?
H17A C177 H17B 107.8 . . ?
C89 C177 P60 113(2) . . ?
C89 C177 H17A 109.0 . . ?
C89 C177 H17B 109.0 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C21 C159 H15A 109.7 . . ?
C21 C159 H15B 110.4 . . ?
C21 C159 H15C 108.3 . . ?
H15A C159 H15B 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
C345 C301 H30A 109.5 . . ?
C345 C301 H30B 109.5 . . ?
C345 C301 H30C 109.5 . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
P92 C167 H16A 108.4 . . ?
P92 C167 H16B 108.4 . . ?
C358 C167 P92 115.5(16) . . ?
C358 C167 H16A 108.4 . . ?
C358 C167 H16B 108.4 . . ?
H16A C167 H16B 107.5 . . ?
C129 C337 H33F 107.7 . . ?
C129 C337 H33G 109.4 . . ?
C129 C337 H33H 111.1 . . ?
H33F C337 H33G 109.5 . . ?
H33F C337 H33H 109.5 . . ?
H33G C337 H33H 109.5 . . ?
H34E C349 H34F 109.5 . . ?
H34E C349 H34G 109.5 . . ?
H34F C349 H34G 109.5 . . ?
C173 C349 H34E 109.5 . . ?
C173 C349 H34F 109.5 . . ?
C173 C349 H34G 109.5 . . ?
P30 C173 H17C 108.6 . . ?
P30 C173 H17D 108.6 . . ?
C349 C173 P30 114.6(14) . . ?
C349 C173 H17C 108.6 . . ?
C349 C173 H17D 108.6 . . ?
H17C C173 H17D 107.6 . . ?
P92 C79 H79A 109.8 . . ?
P92 C79 H79B 109.8 . . ?
H79A C79 H79B 108.2 . . ?
C175 C79 P92 109.6(16) . . ?
C175 C79 H79A 109.8 . . ?
C175 C79 H79B 109.8 . . ?
C79 C175 H17E 109.5 . . ?
C79 C175 H17F 109.5 . . ?
C79 C175 H17G 109.5 . . ?
H17E C175 H17F 109.5 . . ?
H17E C175 H17G 109.5 . . ?
H17F C175 H17G 109.5 . . ?
C177 C89 H89A 109.5 . . ?
C177 C89 H89B 109.5 . . ?
C177 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 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
Pt32 P24 2.256(3) . ?
Pt32 P66 2.226(4) . ?
Pt32 O106 2.058(8) . ?
Pt32 N86 2.074(5) . ?
Pt58 P94 2.252(5) . ?
Pt58 P52 2.242(5) . ?
Pt58 O96 2.116(10) . ?
Pt58 N36 2.086(6) . ?
Pt28 P30 2.231(5) . ?
Pt28 P92 2.291(5) . ?
Pt28 O64 2.012(11) . ?
Pt28 N76 2.068(7) . ?
Pt90 P60 2.232(8) . ?
Pt90 P88 2.215(7) . ?
Pt90 O10 2.109(15) . ?
Pt90 N61 2.060(10) . ?
P24 C264 1.822(13) . ?
P24 C328 1.808(16) . ?
P24 C27 1.761(17) . ?
P66 C212 1.844(16) . ?
P66 C310 1.795(17) . ?
P66 C342 1.835(14) . ?
P30 C330 1.914(19) . ?
P30 C199 1.77(2) . ?
P30 C173 1.844(18) . ?
P92 C356 1.773(16) . ?
P92 C167 1.81(2) . ?
P92 C79 1.96(2) . ?
P94 C261 1.894(16) . ?
P94 C69 1.90(3) . ?
P94 C287 1.83(2) . ?
P52 C135 1.84(2) . ?
P52 C141 1.86(3) . ?
P52 C239 1.86(2) . ?
P60 C77 1.92(2) . ?
P60 C37 1.63(3) . ?
P60 C177 1.87(3) . ?
P88 C129 1.75(2) . ?
P88 C21 1.79(3) . ?
P88 C345 1.87(3) . ?
O82 C4 1.184(16) . ?
O106 C4 1.344(15) . ?
O96 C118 1.297(19) . ?
N68 C70 1.375(14) . ?
N68 C108 1.359(15) . ?
N86 C240 1.3900 . ?
N86 C210 1.3900 . ?
C240 H240 0.9500 . ?
C240 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C16 1.3900 . ?
C16 C204 1.3900 . ?
C16 C84 1.507(9) . ?
C204 H204 0.9500 . ?
C204 C210 1.3900 . ?
C210 H210 0.9500 . ?
N40 C164 1.382(15) . ?
N40 C156 1.350(16) . ?
N98 C146 1.369(15) . ?
N98 C224 1.345(16) . ?
N100 C14 1.345(15) . ?
N100 C26 1.429(14) . ?
O12 C322 1.216(18) . ?
C84 C70 1.396(11) . ?
C84 C26 1.381(11) . ?
C1 H1 0.9500 . ?
C1 C26 1.415(11) . ?
C1 C192 1.392(12) . ?
C70 C178 1.438(11) . ?
O64 C322 1.347(16) . ?
O22 C118 1.243(18) . ?
C108 C8 1.401(11) . ?
C108 C300 1.436(12) . ?
O34 C201 1.229(18) . ?
C118 C230 1.473(16) . ?
O10 C201 1.287(19) . ?
N54 C194 1.37(2) . ?
N54 C348 1.37(2) . ?
N36 C234 1.3900 . ?
N36 C334 1.3900 . ?
C234 H234 0.9500 . ?
C234 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C238 1.3900 . ?
C238 C286 1.3900 . ?
C238 C8 1.498(10) . ?
C286 H286 0.9500 . ?
C286 C334 1.3900 . ?
C334 H334 0.9500 . ?
C8 C224 1.408(12) . ?
C14 C160 1.419(11) . ?
C14 C192 1.393(12) . ?
C38 C46 1.508(10) . ?
C38 C146 1.408(12) . ?
C38 C164 1.384(12) . ?
C4 C42 1.509(16) . ?
N44 C226 1.41(2) . ?
N44 C346 1.385(19) . ?
C46 C120 1.3900 . ?
C46 C122 1.3900 . ?
C120 H120 0.9500 . ?
C120 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C122 1.3900 . ?
C122 H122 0.9500 . ?
N76 C268 1.3900 . ?
N76 C228 1.3900 . ?
C268 H268 0.9500 . ?
C268 C306 1.3900 . ?
C306 H306 0.9500 . ?
C306 C222 1.3900 . ?
C222 C318 1.3900 . ?
C222 C308 1.525(12) . ?
C318 H318 0.9500 . ?
C318 C228 1.3900 . ?
C228 H228 0.9500 . ?
C148 C74 1.3900 . ?
C148 C200 1.3900 . ?
C148 C220 1.541(7) . ?
C74 H74 0.9500 . ?
C74 C232 1.3900 . ?
C232 C78 1.3900 . ?
C232 C322 1.512(19) . ?
C78 H78 0.9500 . ?
C78 C230 1.3900 . ?
C230 C200 1.3900 . ?
C200 H200 0.9500 . ?
C216 H216 0.9500 . ?
C216 C156 1.400(12) . ?
C216 C290 1.391(12) . ?
C146 C174 1.457(8) . ?
C174 H174 0.9500 . ?
C174 C250 1.368(12) . ?
C224 C250 1.407(11) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C95 1.503(13) . ?
C164 C290 1.409(12) . ?
C220 C124 1.3900 . ?
C220 C202 1.3900 . ?
C124 H124 0.9500 . ?
C124 C144 1.3900 . ?
C144 C56 1.3900 . ?
C144 C201 1.511(15) . ?
C56 H56 0.9500 . ?
C56 C42 1.3900 . ?
C42 C202 1.3900 . ?
C202 H202 0.9500 . ?
C156 C160 1.397(12) . ?
C194 C308 1.406(13) . ?
C194 C274 1.399(13) . ?
C226 C198 1.405(13) . ?
C226 C136 1.385(13) . ?
N126 C132 1.39(2) . ?
N126 C280 1.40(2) . ?
C160 C154 1.488(11) . ?
C198 C168 1.385(13) . ?
C198 C9 1.516(13) . ?
C168 N244 1.45(2) . ?
C168 C3 1.390(13) . ?
C180 C280 1.402(13) . ?
C180 C185 1.503(13) . ?
C180 C121 1.372(13) . ?
C192 H192 0.9500 . ?
C136 H136 0.9500 . ?
C136 C128 1.388(13) . ?
C128 H128 0.9500 . ?
C128 C346 1.413(13) . ?
C178 H178 0.9500 . ?
C178 C300 1.362(12) . ?
C132 C270 1.407(13) . ?
C132 C252 1.427(13) . ?
C154 C152 1.3900 . ?
C154 C254 1.3900 . ?
C152 H152 0.9500 . ?
C152 C162 1.3900 . ?
C162 H162 0.9500 . ?
C162 C184 1.3900 . ?
C184 H184 0.9500 . ?
C184 C260 1.3900 . ?
C260 H260 0.9500 . ?
C260 C254 1.3900 . ?
C254 H254 0.9500 . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C282 C264 1.523(12) . ?
C270 C348 1.393(13) . ?
C270 C49 1.525(11) . ?
C308 C346 1.397(13) . ?
C280 C248 1.418(13) . ?
C290 H290 0.9500 . ?
C264 H26A 0.9900 . ?
C264 H26B 0.9900 . ?
C348 C324 1.399(13) . ?
C252 H252 0.9500 . ?
C252 C248 1.396(13) . ?
N244 C121 1.31(2) . ?
C324 H324 0.9500 . ?
C324 C274 1.391(13) . ?
C300 H300 0.9500 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C310 C352 1.483(11) . ?
C274 H274 0.9500 . ?
C250 H250 0.9500 . ?
C328 H32A 0.9900 . ?
C328 H32B 0.9900 . ?
C328 C243 1.491(13) . ?
C248 H248 0.9500 . ?
C296 H296 0.9500 . ?
C296 C3 1.392(13) . ?
C296 C121 1.422(13) . ?
C330 H33A 0.9900 . ?
C330 H33B 0.9900 . ?
C330 C241 1.484(14) . ?
C342 H34A 0.9900 . ?
C342 H34B 0.9900 . ?
C342 C361 1.499(13) . ?
C49 C189 1.3900 . ?
C49 C53 1.3900 . ?
C189 H189 0.9500 . ?
C189 C217 1.3900 . ?
C217 H217 0.9500 . ?
C217 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C53 1.3900 . ?
C53 H53 0.9500 . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C219 H21C 0.9800 . ?
C219 H21D 0.9800 . ?
C219 H21E 0.9800 . ?
C219 C356 1.510(13) . ?
C356 H35A 0.9900 . ?
C356 H35B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C123 1.499(13) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C3 H3 0.9500 . ?
C185 C227 1.3900 . ?
C185 C207 1.3900 . ?
C227 H227 0.9500 . ?
C227 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C207 1.3900 . ?
C207 H207 0.9500 . ?
C231 H23A 0.9799 . ?
C231 H23B 0.9801 . ?
C231 H23C 0.9805 . ?
C231 C199 1.519(13) . ?
C352 H35C 0.9800 . ?
C352 H35D 0.9800 . ?
C352 H35E 0.9800 . ?
C358 H35F 0.9807 . ?
C358 H35G 0.9800 . ?
C358 H35H 0.9793 . ?
C358 C167 1.507(12) . ?
C199 H19A 0.9900 . ?
C199 H19B 0.9900 . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C135 C35 1.520(14) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C147 1.486(12) . ?
C261 H26C 0.9900 . ?
C261 H26D 0.9900 . ?
C261 C41 1.487(10) . ?
C243 H24A 0.9800 . ?
C243 H24B 0.9800 . ?
C243 H24C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C129 H12A 0.9900 . ?
C129 H12B 0.9900 . ?
C129 C337 1.497(12) . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
N61 C245 1.3900 . ?
N61 C259 1.3900 . ?
C245 H245 0.9500 . ?
C245 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C9 1.3900 . ?
C9 C265 1.3900 . ?
C265 H265 0.9500 . ?
C265 C259 1.3900 . ?
C259 H259 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C255 1.503(14) . ?
C287 H28D 0.9900 . ?
C287 H28E 0.9900 . ?
C287 C269 1.479(14) . ?
C239 H23D 0.9900 . ?
C239 H23E 0.9900 . ?
C239 C237 1.502(11) . ?
C255 H25A 0.9800 . ?
C255 H25B 0.9800 . ?
C255 H25C 0.9800 . ?
C269 H26E 0.9800 . ?
C269 H26F 0.9800 . ?
C269 H26G 0.9800 . ?
C35 H35I 0.9800 . ?
C35 H35J 0.9800 . ?
C35 H35K 0.9800 . ?
C147 H14C 0.9800 . ?
C147 H14D 0.9794 . ?
C147 H14E 0.9802 . ?
C237 H23F 0.9793 . ?
C237 H23G 0.9788 . ?
C237 H23H 0.9802 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C81 1.492(14) . ?
C331 H33C 0.9800 . ?
C331 H33D 0.9800 . ?
C331 H33E 0.9800 . ?
C331 C37 1.481(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C21 H21F 0.9900 . ?
C21 H21G 0.9900 . ?
C21 C159 1.491(14) . ?
C345 H34C 0.9900 . ?
C345 H34D 0.9900 . ?
C345 C301 1.503(14) . ?
C177 H17A 0.9900 . ?
C177 H17B 0.9900 . ?
C177 C89 1.496(12) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C159 H15A 0.9802 . ?
C159 H15B 0.9802 . ?
C159 H15C 0.9801 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C167 H16A 0.9900 . ?
C167 H16B 0.9900 . ?
C337 H33F 0.9787 . ?
C337 H33G 0.9802 . ?
C337 H33H 0.9799 . ?
C349 H34E 0.9800 . ?
C349 H34F 0.9800 . ?
C349 H34G 0.9800 . ?
C349 C173 1.512(13) . ?
C173 H17C 0.9900 . ?
C173 H17D 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C175 1.505(14) . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C175 H17G 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 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
Pt32 P24 C264 C282 -179.5(10) . . . . ?
Pt32 P24 C328 C243 74.6(13) . . . . ?
Pt32 P24 C27 C123 -63.5(13) . . . . ?
Pt32 P66 C212 C95 62.6(13) . . . . ?
Pt32 P66 C310 C352 -57.9(15) . . . . ?
Pt32 P66 C342 C361 -169.7(13) . . . . ?
Pt32 O106 C4 O82 -22.3(18) . . . . ?
Pt32 O106 C4 C42 151.7(7) . . . . ?
Pt32 N86 C240 C104 -176.7(5) . . . . ?
Pt32 N86 C210 C204 176.7(5) . . . . ?
Pt58 P94 C261 C41 119.5(18) . . . . ?
Pt58 P94 C69 C255 -177.1(12) . . . . ?
Pt58 P94 C287 C269 -71.5(17) . . . . ?
Pt58 P52 C135 C35 -74.8(18) . . . . ?
Pt58 P52 C141 C147 59.5(19) . . . . ?
Pt58 P52 C239 C237 173(2) . . . . ?
Pt58 O96 C118 O22 7.3(19) . . . . ?
Pt58 O96 C118 C230 -172.2(7) . . . . ?
Pt58 N36 C234 C130 165.1(6) . . . . ?
Pt58 N36 C334 C286 -164.4(6) . . . . ?
Pt28 P30 C199 C231 -63.0(16) . . . . ?
Pt28 P30 C173 C349 -179.3(16) . . . . ?
Pt28 P92 C356 C219 -167.3(13) . . . . ?
Pt28 P92 C167 C358 66.1(19) . . . . ?
Pt28 O64 C322 O12 -25(2) . . . . ?
Pt28 O64 C322 C232 149.5(10) . . . . ?
Pt28 N76 C268 C306 175.1(8) . . . . ?
Pt28 N76 C228 C318 -175.2(8) . . . . ?
Pt90 P60 C37 C331 58(3) . . . . ?
Pt90 P60 C177 C89 -63(2) . . . . ?
Pt90 P88 C129 C337 -172(3) . . . . ?
Pt90 P88 C21 C159 83(2) . . . . ?
Pt90 P88 C345 C301 60(2) . . . . ?
Pt90 O10 C201 O34 4(3) . . . . ?
Pt90 O10 C201 C144 -179.9(9) . . . . ?
Pt90 N61 C245 C63 -166.7(8) . . . . ?
Pt90 N61 C259 C265 166.2(9) . . . . ?
O82 C4 C42 C56 171.0(11) . . . . ?
O82 C4 C42 C202 -3.5(16) . . . . ?
O106 C4 C42 C56 -3.2(13) . . . . ?
O106 C4 C42 C202 -177.7(7) . . . . ?
O96 C118 C230 C78 -160.7(10) . . . . ?
O96 C118 C230 C200 16.9(16) . . . . ?
N68 C70 C178 C300 -4.1(17) . . . . ?
N68 C108 C8 C238 -172.9(13) . . . . ?
N68 C108 C8 C224 -1(3) . . . . ?
N68 C108 C300 C178 -0.9(18) . . . . ?
N86 C240 C104 C16 0.0 . . . . ?
C240 N86 C210 C204 0.0 . . . . ?
C240 C104 C16 C204 0.0 . . . . ?
C240 C104 C16 C84 -179.2(8) . . . . ?
C104 C16 C204 C210 0.0 . . . . ?
C104 C16 C84 C70 -118.2(11) . . . . ?
C104 C16 C84 C26 62.8(13) . . . . ?
C16 C204 C210 N86 0.0 . . . . ?
C16 C84 C70 N68 179.3(12) . . . . ?
C16 C84 C70 C178 4(2) . . . . ?
C16 C84 C26 N100 170.7(11) . . . . ?
C16 C84 C26 C1 -2(2) . . . . ?
C204 C16 C84 C70 62.6(14) . . . . ?
C204 C16 C84 C26 -116.3(11) . . . . ?
C210 N86 C240 C104 0.0 . . . . ?
N40 C164 C290 C216 -3.3(18) . . . . ?
N40 C156 C160 C14 0(3) . . . . ?
N40 C156 C160 C154 -168.1(14) . . . . ?
N98 C146 C174 C250 3.5(19) . . . . ?
N98 C224 C250 C174 -1(2) . . . . ?
N100 C14 C160 C156 12(3) . . . . ?
N100 C14 C160 C154 179.9(14) . . . . ?
N100 C14 C192 C1 2.1(18) . . . . ?
C84 C16 C204 C210 179.1(8) . . . . ?
C84 C70 C178 C300 171.7(14) . . . . ?
C70 N68 C108 C8 175.3(15) . . . . ?
C70 N68 C108 C300 -1.6(16) . . . . ?
C70 C84 C26 N100 -8(2) . . . . ?
C70 C84 C26 C1 179.6(15) . . . . ?
C70 C178 C300 C108 2.9(17) . . . . ?
O22 C118 C230 C78 19.8(17) . . . . ?
O22 C118 C230 C200 -162.6(12) . . . . ?
C108 N68 C70 C84 -172.2(14) . . . . ?
C108 N68 C70 C178 3.5(16) . . . . ?
C108 C8 C224 N98 9(3) . . . . ?
C108 C8 C224 C250 -171.8(17) . . . . ?
C118 C230 C200 C148 -177.5(10) . . . . ?
N54 C194 C308 C222 -177.1(13) . . . . ?
N54 C194 C308 C346 7(3) . . . . ?
N54 C194 C274 C324 4.6(19) . . . . ?
N54 C348 C324 C274 2(2) . . . . ?
N36 C234 C130 C238 0.0 . . . . ?
C234 N36 C334 C286 0.0 . . . . ?
C234 C130 C238 C286 0.0 . . . . ?
C234 C130 C238 C8 179.0(9) . . . . ?
C130 C238 C286 C334 0.0 . . . . ?
C130 C238 C8 C108 109.3(13) . . . . ?
C130 C238 C8 C224 -63.5(16) . . . . ?
C238 C286 C334 N36 0.0 . . . . ?
C238 C8 C224 N98 -179.2(15) . . . . ?
C238 C8 C224 C250 0(3) . . . . ?
C286 C238 C8 C108 -71.7(16) . . . . ?
C286 C238 C8 C224 115.5(13) . . . . ?
C334 N36 C234 C130 0.0 . . . . ?
C8 C108 C300 C178 -177.9(15) . . . . ?
C8 C238 C286 C334 -179.0(9) . . . . ?
C8 C224 C250 C174 179.8(17) . . . . ?
C14 N100 C26 C84 -178.6(14) . . . . ?
C14 N100 C26 C1 -4.9(16) . . . . ?
C14 C160 C154 C152 59.7(17) . . . . ?
C14 C160 C154 C254 -118.9(13) . . . . ?
C38 C46 C120 C20 -179.5(10) . . . . ?
C38 C46 C122 C116 179.5(10) . . . . ?
C38 C146 C174 C250 179.9(17) . . . . ?
C38 C164 C290 C216 179.5(15) . . . . ?
C26 N100 C14 C160 -179.9(15) . . . . ?
C26 N100 C14 C192 1.8(16) . . . . ?
C26 C84 C70 N68 -2(2) . . . . ?
C26 C84 C70 C178 -177.0(15) . . . . ?
C26 C1 C192 C14 -5.1(17) . . . . ?
C4 C42 C202 C220 174.6(9) . . . . ?
N44 C226 C198 C168 -1(2) . . . . ?
N44 C226 C198 C9 -177.1(12) . . . . ?
N44 C226 C136 C128 -3.5(18) . . . . ?
C46 C38 C146 N98 -179.6(15) . . . . ?
C46 C38 C146 C174 5(2) . . . . ?
C46 C38 C164 N40 166.0(14) . . . . ?
C46 C38 C164 C290 -17(2) . . . . ?
C46 C120 C20 C48 0.0 . . . . ?
C120 C46 C122 C116 0.0 . . . . ?
C120 C20 C48 C116 0.0 . . . . ?
C20 C48 C116 C122 0.0 . . . . ?
C48 C116 C122 C46 0.0 . . . . ?
C122 C46 C120 C20 0.0 . . . . ?
N76 C268 C306 C222 0.0 . . . . ?
C268 N76 C228 C318 0.0 . . . . ?
C268 C306 C222 C318 0.0 . . . . ?
C268 C306 C222 C308 178.9(12) . . . . ?
C306 C222 C318 C228 0.0 . . . . ?
C306 C222 C308 C194 -108.2(14) . . . . ?
C306 C222 C308 C346 68.2(15) . . . . ?
C222 C318 C228 N76 0.0 . . . . ?
C222 C308 C346 N44 -175.0(12) . . . . ?
C222 C308 C346 C128 11(2) . . . . ?
C318 C222 C308 C194 70.7(15) . . . . ?
C318 C222 C308 C346 -112.9(13) . . . . ?
C228 N76 C268 C306 0.0 . . . . ?
C148 C74 C232 C78 0.0 . . . . ?
C148 C74 C232 C322 178.5(10) . . . . ?
C148 C220 C124 C144 -176.3(8) . . . . ?
C148 C220 C202 C42 176.3(8) . . . . ?
C74 C148 C200 C230 0.0 . . . . ?
C74 C148 C220 C124 155.3(5) . . . . ?
C74 C148 C220 C202 -21.0(9) . . . . ?
C74 C232 C78 C230 0.0 . . . . ?
C74 C232 C322 O12 -2(2) . . . . ?
C74 C232 C322 O64 -176.1(10) . . . . ?
C232 C78 C230 C118 177.6(10) . . . . ?
C232 C78 C230 C200 0.0 . . . . ?
C78 C232 C322 O12 176.2(13) . . . . ?
C78 C232 C322 O64 2.4(17) . . . . ?
C78 C230 C200 C148 0.0 . . . . ?
C200 C148 C74 C232 0.0 . . . . ?
C200 C148 C220 C124 -29.0(9) . . . . ?
C200 C148 C220 C202 154.7(5) . . . . ?
C216 C156 C160 C14 -177.1(16) . . . . ?
C216 C156 C160 C154 15(2) . . . . ?
C146 N98 C224 C8 -177.4(16) . . . . ?
C146 N98 C224 C250 3.1(19) . . . . ?
C146 C38 C46 C120 121.0(13) . . . . ?
C146 C38 C46 C122 -58.6(16) . . . . ?
C146 C38 C164 N40 -3(3) . . . . ?
C146 C38 C164 C290 173.5(16) . . . . ?
C146 C174 C250 C224 -2(2) . . . . ?
C224 N98 C146 C38 179.6(17) . . . . ?
C224 N98 C146 C174 -4.1(19) . . . . ?
C212 P66 C310 C352 177.1(13) . . . . ?
C212 P66 C342 C361 -51.9(17) . . . . ?
C164 N40 C156 C216 -4.6(17) . . . . ?
C164 N40 C156 C160 178.0(16) . . . . ?
C164 C38 C46 C120 -49.0(17) . . . . ?
C164 C38 C46 C122 131.5(13) . . . . ?
C164 C38 C146 N98 -10(3) . . . . ?
C164 C38 C146 C174 174.0(16) . . . . ?
C220 C148 C74 C232 175.7(8) . . . . ?
C220 C148 C200 C230 -175.7(8) . . . . ?
C220 C124 C144 C56 0.0 . . . . ?
C220 C124 C144 C201 176.7(11) . . . . ?
C124 C220 C202 C42 0.0 . . . . ?
C124 C144 C56 C42 0.0 . . . . ?
C124 C144 C201 O34 -151.5(13) . . . . ?
C124 C144 C201 O10 32.5(18) . . . . ?
C144 C56 C42 C4 -174.3(9) . . . . ?
C144 C56 C42 C202 0.0 . . . . ?
C56 C144 C201 O34 25(2) . . . . ?
C56 C144 C201 O10 -150.7(11) . . . . ?
C56 C42 C202 C220 0.0 . . . . ?
C202 C220 C124 C144 0.0 . . . . ?
C156 N40 C164 C38 -178.1(16) . . . . ?
C156 N40 C164 C290 4.9(17) . . . . ?
C156 C216 C290 C164 0.4(18) . . . . ?
C156 C160 C154 C152 -131.2(13) . . . . ?
C156 C160 C154 C254 50.2(17) . . . . ?
C194 N54 C348 C270 176.3(16) . . . . ?
C194 N54 C348 C324 0.6(18) . . . . ?
C194 C308 C346 N44 1(3) . . . . ?
C194 C308 C346 C128 -173.4(15) . . . . ?
C226 N44 C346 C128 0.3(16) . . . . ?
C226 N44 C346 C308 -174.6(14) . . . . ?
C226 C198 C168 N244 -5(3) . . . . ?
C226 C198 C168 C3 175.7(16) . . . . ?
C226 C198 C9 C63 -57.3(17) . . . . ?
C226 C198 C9 C265 117.7(13) . . . . ?
C226 C136 C128 C346 3.5(17) . . . . ?
N126 C132 C270 C348 -5(3) . . . . ?
N126 C132 C270 C49 -178.5(14) . . . . ?
N126 C132 C252 C248 2.7(18) . . . . ?
N126 C280 C248 C252 1(2) . . . . ?
C160 C14 C192 C1 -176.2(15) . . . . ?
C160 C154 C152 C162 -178.7(11) . . . . ?
C160 C154 C254 C260 178.6(12) . . . . ?
C198 C226 C136 C128 177.4(14) . . . . ?
C198 C168 N244 C121 -177.2(17) . . . . ?
C198 C168 C3 C296 177.5(17) . . . . ?
C198 C9 C265 C259 -175.1(12) . . . . ?
C168 C198 C9 C63 126.1(13) . . . . ?
C168 C198 C9 C265 -58.9(17) . . . . ?
C168 N244 C121 C180 166.8(18) . . . . ?
C168 N244 C121 C296 -1(2) . . . . ?
C180 C280 C248 C252 179.3(18) . . . . ?
C180 C185 C227 C7 -174.8(18) . . . . ?
C180 C185 C207 C115 175.1(17) . . . . ?
C192 C1 C26 N100 6.0(16) . . . . ?
C192 C1 C26 C84 179.5(15) . . . . ?
C192 C14 C160 C156 -170.1(16) . . . . ?
C192 C14 C160 C154 -2(2) . . . . ?
C136 C226 C198 C168 178.3(16) . . . . ?
C136 C226 C198 C9 2(2) . . . . ?
C136 C128 C346 N44 -2.4(17) . . . . ?
C136 C128 C346 C308 172.7(14) . . . . ?
C132 N126 C280 C180 -177.7(16) . . . . ?
C132 N126 C280 C248 0.4(18) . . . . ?
C132 C270 C348 N54 4(3) . . . . ?
C132 C270 C348 C324 178.6(17) . . . . ?
C132 C270 C49 C189 -101.6(17) . . . . ?
C132 C270 C49 C53 78.6(18) . . . . ?
C132 C252 C248 C280 -2.4(18) . . . . ?
C154 C152 C162 C184 0.0 . . . . ?
C152 C154 C254 C260 0.0 . . . . ?
C152 C162 C184 C260 0.0 . . . . ?
C162 C184 C260 C254 0.0 . . . . ?
C184 C260 C254 C154 0.0 . . . . ?
C254 C154 C152 C162 0.0 . . . . ?
C270 C132 C252 C248 177.1(15) . . . . ?
C270 C348 C324 C274 -173.2(17) . . . . ?
C270 C49 C189 C217 -179.8(18) . . . . ?
C270 C49 C53 C109 179.8(18) . . . . ?
C308 C222 C318 C228 -178.9(11) . . . . ?
C308 C194 C274 C324 -169.7(16) . . . . ?
C280 N126 C132 C270 -176.3(15) . . . . ?
C280 N126 C132 C252 -2.0(18) . . . . ?
C280 C180 C185 C227 -82.4(19) . . . . ?
C280 C180 C185 C207 102.6(17) . . . . ?
C280 C180 C121 N244 11(3) . . . . ?
C280 C180 C121 C296 178.3(18) . . . . ?
C346 N44 C226 C198 -178.9(14) . . . . ?
C346 N44 C226 C136 2.0(16) . . . . ?
C290 C216 C156 N40 2.7(19) . . . . ?
C290 C216 C156 C160 -179.9(16) . . . . ?
C264 P24 C328 C243 -60.4(14) . . . . ?
C264 P24 C27 C123 69.4(13) . . . . ?
C348 N54 C194 C308 171.0(15) . . . . ?
C348 N54 C194 C274 -3.2(18) . . . . ?
C348 C270 C49 C189 83.9(18) . . . . ?
C348 C270 C49 C53 -95.9(17) . . . . ?
C348 C324 C274 C194 -4(2) . . . . ?
C252 C132 C270 C348 -178.3(16) . . . . ?
C252 C132 C270 C49 8(2) . . . . ?
N244 C168 C3 C296 -2(2) . . . . ?
C300 C108 C8 C238 4(2) . . . . ?
C300 C108 C8 C224 175.7(16) . . . . ?
C322 C232 C78 C230 -178.4(11) . . . . ?
C310 P66 C212 C95 -166.3(13) . . . . ?
C310 P66 C342 C361 59.7(17) . . . . ?
C274 C194 C308 C222 -4(2) . . . . ?
C274 C194 C308 C346 -179.9(15) . . . . ?
C328 P24 C264 C282 -53.2(14) . . . . ?
C328 P24 C27 C123 -178.4(12) . . . . ?
C330 P30 C199 C231 169.8(15) . . . . ?
C330 P30 C173 C349 -55(2) . . . . ?
C342 P66 C212 C95 -56.4(14) . . . . ?
C342 P66 C310 C352 67.4(15) . . . . ?
C201 C144 C56 C42 -176.7(11) . . . . ?
C49 C270 C348 N54 177.6(14) . . . . ?
C49 C270 C348 C324 -8(3) . . . . ?
C49 C189 C217 C205 0.0 . . . . ?
C189 C49 C53 C109 0.0 . . . . ?
C189 C217 C205 C109 0.0 . . . . ?
C217 C205 C109 C53 0.0 . . . . ?
C205 C109 C53 C49 0.0 . . . . ?
C53 C49 C189 C217 0.0 . . . . ?
C356 P92 C167 C358 -61(2) . . . . ?
C27 P24 C264 C282 58.1(14) . . . . ?
C27 P24 C328 C243 -172.1(12) . . . . ?
C3 C168 N244 C121 1.8(19) . . . . ?
C3 C296 C121 C180 -167.6(19) . . . . ?
C3 C296 C121 N244 1(2) . . . . ?
C185 C180 C280 N126 177.6(15) . . . . ?
C185 C180 C280 C248 0(3) . . . . ?
C185 C180 C121 N244 -173.3(16) . . . . ?
C185 C180 C121 C296 -6(3) . . . . ?
C185 C227 C7 C51 0.0 . . . . ?
C227 C185 C207 C115 0.0 . . . . ?
C227 C7 C51 C115 0.0 . . . . ?
C7 C51 C115 C207 0.0 . . . . ?
C51 C115 C207 C185 0.0 . . . . ?
C207 C185 C227 C7 0.0 . . . . ?
C199 P30 C173 C349 55(2) . . . . ?
C135 P52 C141 C147 -173.4(18) . . . . ?
C135 P52 C239 C237 40(3) . . . . ?
C141 P52 C135 C35 165.1(17) . . . . ?
C141 P52 C239 C237 -66(3) . . . . ?
C261 P94 C69 C255 -47.9(17) . . . . ?
C261 P94 C287 C269 167.7(15) . . . . ?
C129 P88 C21 C159 -56(2) . . . . ?
C129 P88 C345 C301 -171(2) . . . . ?
C121 C180 C280 N126 -6(3) . . . . ?
C121 C180 C280 C248 176(2) . . . . ?
C121 C180 C185 C227 101(2) . . . . ?
C121 C180 C185 C207 -74(2) . . . . ?
C121 C296 C3 C168 1(2) . . . . ?
N61 C245 C63 C9 0.0 . . . . ?
C245 N61 C259 C265 0.0 . . . . ?
C245 C63 C9 C198 174.9(13) . . . . ?
C245 C63 C9 C265 0.0 . . . . ?
C63 C9 C265 C259 0.0 . . . . ?
C9 C198 C168 N244 171.0(14) . . . . ?
C9 C198 C168 C3 -8(3) . . . . ?
C9 C265 C259 N61 0.0 . . . . ?
C259 N61 C245 C63 0.0 . . . . ?
C69 P94 C261 C41 -11(2) . . . . ?
C69 P94 C287 C269 55.9(17) . . . . ?
C287 P94 C261 C41 -119.1(19) . . . . ?
C287 P94 C69 C255 56.6(16) . . . . ?
C239 P52 C135 C35 53.6(19) . . . . ?
C239 P52 C141 C147 -62(2) . . . . ?
C77 P60 C37 C331 -61(3) . . . . ?
C77 P60 C177 C89 55(2) . . . . ?
C37 P60 C177 C89 170(2) . . . . ?
C21 P88 C129 C337 -37(4) . . . . ?
C21 P88 C345 C301 -60(2) . . . . ?
C345 P88 C129 C337 64(4) . . . . ?
C345 P88 C21 C159 -156(2) . . . . ?
C177 P60 C37 C331 -169(2) . . . . ?
C167 P92 C356 C219 -44.8(19) . . . . ?
C173 P30 C199 C231 60.5(17) . . . . ?
C79 P92 C356 C219 66.9(18) . . . . ?
C79 P92 C167 C358 -169.9(17) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(3)
2 0.46(3)
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 -0.432 -0.309 -0.040 16109.2 4622.4 '128 C2H3N,40 C6H14O'
