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#$Date: 2025-07-06 17:46:32 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574539.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_1574539
loop_
_publ_author_name
'Shi, Yingshuang'
'Tang, Ke'
'Zhang, Jincheng'
'Hu, Ping'
'Wang, Bi-Qin'
'Zhao, Ke-Qing'
'Zhou, Yuqiao'
'Xiang, Haifeng'
'Song, Jintong'
_publ_section_title
;
 Building metal-induced inherent chirality: chiral
 stability/phosphorescence enhancement via a ring expansion strategy of
 Pt(ii) complexes
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9135
_journal_page_last               9142
_journal_paper_doi               10.1039/D5SC01121C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C36 H24 F2 N3 P Pt S, 0.5(C H2 Cl2), 0.5[CH2Cl2]'
_chemical_formula_sum            'C37 H26 Cl2 F2 N3 P Pt S'
_chemical_formula_weight         879.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.507(7)
_cell_angle_beta                 97.929(7)
_cell_angle_gamma                95.935(7)
_cell_formula_units_Z            4
_cell_length_a                   12.223(2)
_cell_length_b                   14.921(3)
_cell_length_c                   18.193(4)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.34
_cell_volume                     3190.8(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            114504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.651
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0931 after correction.
The Ratio of minimum to maximum transmission is 0.7574.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          22
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.200
_refine_diff_density_min         -2.407
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.00117(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         19463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+11.3671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15710
_reflns_number_total             19463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01121c2.cif
_cod_data_source_block           mo_cxy2023_0m
_cod_depositor_comments
'Adding full bibliography for 1574533--1574539.cif.'
_cod_database_code               1574539
_shelx_shelxl_version_number     2019/2
_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   0.601
_shelx_estimated_absorpt_t_min   0.289
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C29(H29), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C67(H67), C69(H69), C70(H70),
  C71(H71), C72(H72)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 71 electrons were 
found in a volume of 174Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.49758(2) 0.19455(2) 0.43122(2) 0.01337(5) Uani 1 1 d . . . . .
S1 S 0.53972(8) 0.24330(8) 0.55983(6) 0.0210(2) Uani 1 1 d . . . . .
P1 P 0.70754(8) 0.27681(7) 0.58246(6) 0.01355(19) Uani 1 1 d . . . . .
F1 F 0.1250(2) 0.2902(2) 0.53793(16) 0.0272(6) Uani 1 1 d . . . . .
F2 F 0.0895(2) 0.1496(2) 0.28058(15) 0.0289(6) Uani 1 1 d . . . . .
N1 N 0.6595(3) 0.1640(2) 0.42282(18) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.8269(3) 0.1737(2) 0.37978(19) 0.0160(7) Uani 1 1 d . . . . .
N3 N 0.4438(3) 0.1547(2) 0.31717(19) 0.0165(7) Uani 1 1 d . . . . .
C1 C 0.7636(3) 0.3505(3) 0.5250(2) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.7774(3) 0.3169(3) 0.4489(2) 0.0138(7) Uani 1 1 d . . . . .
C3 C 0.7513(3) 0.2178(3) 0.4133(2) 0.0144(7) Uani 1 1 d . . . . .
C4 C 0.6811(3) 0.0753(3) 0.3967(2) 0.0164(8) Uani 1 1 d . . . . .
C5 C 0.7835(3) 0.0819(3) 0.3691(2) 0.0164(8) Uani 1 1 d . . . . .
C6 C 0.8279(4) 0.0025(3) 0.3397(2) 0.0206(8) Uani 1 1 d . . . . .
H6 H 0.895273 0.006079 0.319269 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7699(4) -0.0822(3) 0.3414(3) 0.0250(9) Uani 1 1 d . . . . .
H7 H 0.798720 -0.137232 0.321871 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6707(4) -0.0884(3) 0.3709(3) 0.0226(9) Uani 1 1 d . . . . .
H8 H 0.634703 -0.147225 0.372793 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6235(4) -0.0099(3) 0.3975(2) 0.0199(8) Uani 1 1 d . . . . .
H9 H 0.554384 -0.014263 0.415718 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8266(3) 0.3779(3) 0.4102(2) 0.0159(7) Uani 1 1 d . . . . .
H10 H 0.837833 0.355801 0.359433 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8592(3) 0.4698(3) 0.4442(2) 0.0198(8) Uani 1 1 d . . . . .
H11 H 0.890874 0.510425 0.416296 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8461(4) 0.5034(3) 0.5190(3) 0.0220(9) Uani 1 1 d . . . . .
H12 H 0.868731 0.566709 0.542310 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7997(3) 0.4439(3) 0.5595(2) 0.0154(7) Uani 1 1 d . . . . .
H13 H 0.792330 0.466378 0.610954 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7376(3) 0.3390(3) 0.6807(2) 0.0159(7) Uani 1 1 d . . . . .
C15 C 0.6579(3) 0.3852(3) 0.7149(2) 0.0198(8) Uani 1 1 d . . . . .
H15 H 0.586528 0.384678 0.686380 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6826(4) 0.4320(3) 0.7904(2) 0.0207(8) Uani 1 1 d . . . . .
H16 H 0.627825 0.462791 0.813644 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7871(4) 0.4340(3) 0.8319(2) 0.0232(9) Uani 1 1 d . . . . .
H17 H 0.803881 0.466038 0.883620 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8674(4) 0.3892(3) 0.7980(2) 0.0234(9) Uani 1 1 d . . . . .
H18 H 0.939593 0.391495 0.826062 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8417(3) 0.3411(3) 0.7232(2) 0.0200(8) Uani 1 1 d . . . . .
H19 H 0.895997 0.309028 0.700501 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7849(3) 0.1802(3) 0.5769(2) 0.0158(7) Uani 1 1 d . . . . .
C21 C 0.8961(3) 0.1902(3) 0.5672(2) 0.0174(8) Uani 1 1 d . . . . .
H21 H 0.930924 0.247943 0.561830 0.021 Uiso 1 1 calc R U . . .
C22 C 0.9565(4) 0.1159(3) 0.5652(3) 0.0258(10) Uani 1 1 d . . . . .
H22 H 1.032982 0.123207 0.560044 0.031 Uiso 1 1 calc R U . . .
C23 C 0.9043(5) 0.0316(3) 0.5709(3) 0.0318(11) Uani 1 1 d . . . . .
H23 H 0.944950 -0.019516 0.568677 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7927(5) 0.0206(3) 0.5798(3) 0.0336(12) Uani 1 1 d . . . . .
H24 H 0.757681 -0.037834 0.583542 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7327(4) 0.0947(3) 0.5832(3) 0.0262(10) Uani 1 1 d . . . . .
H25 H 0.656731 0.087532 0.589664 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3307(3) 0.1489(3) 0.2942(2) 0.0167(8) Uani 1 1 d . . . . .
C27 C 0.2705(3) 0.1795(3) 0.3563(2) 0.0168(8) Uani 1 1 d . . . . .
C28 C 0.3374(3) 0.2117(3) 0.4294(2) 0.0139(7) Uani 1 1 d . . . . .
C29 C 0.2858(3) 0.2488(3) 0.4899(2) 0.0172(8) Uani 1 1 d . . . . .
H29 H 0.328348 0.271735 0.539092 0.021 Uiso 1 1 calc R U . . .
C30 C 0.1725(3) 0.2521(3) 0.4780(3) 0.0202(8) Uani 1 1 d . . . . .
C31 C 0.1038(3) 0.2192(3) 0.4090(3) 0.0211(9) Uani 1 1 d . . . . .
H31 H 0.025696 0.221046 0.403023 0.025 Uiso 1 1 calc R U . . .
C32 C 0.1559(3) 0.1834(3) 0.3494(2) 0.0189(8) Uani 1 1 d . . . . .
C33 C 0.2866(4) 0.1203(3) 0.2169(3) 0.0228(9) Uani 1 1 d . . . . .
H33 H 0.208309 0.113385 0.200900 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3559(4) 0.1023(3) 0.1641(3) 0.0259(10) Uani 1 1 d . . . . .
H34 H 0.325884 0.083835 0.111536 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4695(4) 0.1110(3) 0.1877(2) 0.0223(9) Uani 1 1 d . . . . .
H35 H 0.518834 0.099650 0.151850 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5097(4) 0.1368(3) 0.2646(2) 0.0190(8) Uani 1 1 d . . . . .
H36 H 0.587753 0.141956 0.280968 0.023 Uiso 1 1 calc R U . . .
Pt2 Pt 0.47033(2) 0.34081(2) 0.15358(2) 0.01397(5) Uani 1 1 d . . . . .
S2 S 0.45487(8) 0.29049(8) 0.02518(6) 0.0201(2) Uani 1 1 d . . . . .
P2 P 0.61046(8) 0.26847(8) 0.00796(6) 0.0150(2) Uani 1 1 d . . . . .
F3 F 0.0329(2) 0.2593(2) 0.02937(15) 0.0326(7) Uani 1 1 d . . . . .
F4 F 0.1229(2) 0.3756(2) 0.29145(14) 0.0245(6) Uani 1 1 d . . . . .
N4 N 0.6442(3) 0.3770(2) 0.17054(19) 0.0160(7) Uani 1 1 d . . . . .
N5 N 0.8279(3) 0.3727(3) 0.21388(19) 0.0183(7) Uani 1 1 d . . . . .
N6 N 0.4643(3) 0.3790(2) 0.26631(19) 0.0156(7) Uani 1 1 d . . . . .
C37 C 0.6695(3) 0.1938(3) 0.0659(2) 0.0178(8) Uani 1 1 d . . . . .
C38 C 0.7191(3) 0.2276(3) 0.1425(2) 0.0193(8) Uani 1 1 d . . . . .
C39 C 0.7300(3) 0.3258(3) 0.1787(2) 0.0173(8) Uani 1 1 d . . . . .
C40 C 0.6942(3) 0.4666(3) 0.2022(2) 0.0181(8) Uani 1 1 d . . . . .
C41 C 0.8072(3) 0.4627(3) 0.2296(2) 0.0196(8) Uani 1 1 d . . . . .
C42 C 0.8789(4) 0.5439(3) 0.2658(3) 0.0250(9) Uani 1 1 d . . . . .
H42 H 0.955012 0.541918 0.284367 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8362(4) 0.6258(4) 0.2737(3) 0.0294(10) Uani 1 1 d . . . . .
H43 H 0.883519 0.681294 0.298403 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7239(4) 0.6299(4) 0.2460(3) 0.0300(10) Uani 1 1 d . . . . .
H44 H 0.697271 0.688133 0.251718 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6514(4) 0.5507(3) 0.2107(3) 0.0253(9) Uani 1 1 d . . . . .
H45 H 0.575271 0.553412 0.192895 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7663(4) 0.1667(3) 0.1833(3) 0.0240(9) Uani 1 1 d . . . . .
H46 H 0.803647 0.189274 0.234042 0.029 Uiso 1 1 calc R U . . .
C47 C 0.7586(4) 0.0738(4) 0.1499(3) 0.0304(11) Uani 1 1 d . . . . .
H47 H 0.789622 0.033060 0.178408 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7065(5) 0.0397(4) 0.0756(3) 0.0329(11) Uani 1 1 d . . . . .
H48 H 0.700220 -0.024294 0.053523 0.040 Uiso 1 1 calc R U . . .
C49 C 0.6630(4) 0.1007(3) 0.0333(3) 0.0247(9) Uani 1 1 d . . . . .
H49 H 0.628761 0.077978 -0.018201 0.030 Uiso 1 1 calc R U . . .
C50 C 0.5986(3) 0.2081(3) -0.0899(2) 0.0172(8) Uani 1 1 d . . . . .
C51 C 0.4987(4) 0.1567(3) -0.1278(3) 0.0245(9) Uani 1 1 d . . . . .
H51 H 0.434958 0.155373 -0.103266 0.029 Uiso 1 1 calc R U . . .
C52 C 0.4923(4) 0.1071(3) -0.2019(3) 0.0273(10) Uani 1 1 d . . . . .
H52 H 0.423975 0.071527 -0.227843 0.033 Uiso 1 1 calc R U . . .
C53 C 0.5836(4) 0.1090(3) -0.2379(3) 0.0260(10) Uani 1 1 d . . . . .
H53 H 0.578316 0.075284 -0.288750 0.031 Uiso 1 1 calc R U . . .
C54 C 0.6835(4) 0.1601(3) -0.2001(2) 0.0258(10) Uani 1 1 d . . . . .
H54 H 0.746976 0.160678 -0.224904 0.031 Uiso 1 1 calc R U . . .
C55 C 0.6918(4) 0.2105(3) -0.1262(2) 0.0227(9) Uani 1 1 d . . . . .
H55 H 0.760297 0.246318 -0.100707 0.027 Uiso 1 1 calc R U . . .
C56 C 0.7063(3) 0.3731(3) 0.0207(2) 0.0161(8) Uani 1 1 d . . . . .
C57 C 0.6635(4) 0.4545(3) 0.0140(3) 0.0228(9) Uani 1 1 d . . . . .
H57 H 0.585352 0.454664 0.002367 0.027 Uiso 1 1 calc R U . . .
C58 C 0.7367(4) 0.5357(3) 0.0247(3) 0.0265(10) Uani 1 1 d . . . . .
H58 H 0.708203 0.591494 0.020089 0.032 Uiso 1 1 calc R U . . .
C59 C 0.8510(4) 0.5358(3) 0.0420(2) 0.0224(9) Uani 1 1 d . . . . .
H59 H 0.900297 0.591559 0.049811 0.027 Uiso 1 1 calc R U . . .
C60 C 0.8929(4) 0.4541(3) 0.0480(2) 0.0214(9) Uani 1 1 d . . . . .
H60 H 0.971078 0.453882 0.059396 0.026 Uiso 1 1 calc R U . . .
C61 C 0.8211(3) 0.3729(3) 0.0373(2) 0.0185(8) Uani 1 1 d . . . . .
H61 H 0.849993 0.317068 0.041256 0.022 Uiso 1 1 calc R U . . .
C62 C 0.3604(3) 0.3757(3) 0.2864(2) 0.0150(7) Uani 1 1 d . . . . .
C63 C 0.2703(3) 0.3477(3) 0.2203(2) 0.0146(7) Uani 1 1 d . . . . .
C64 C 0.3047(3) 0.3207(3) 0.1489(2) 0.0155(7) Uani 1 1 d . . . . .
C65 C 0.2218(3) 0.2895(3) 0.0850(2) 0.0189(8) Uani 1 1 d . . . . .
H65 H 0.241296 0.268881 0.036276 0.023 Uiso 1 1 calc R U . . .
C66 C 0.1118(3) 0.2892(3) 0.0934(2) 0.0201(8) Uani 1 1 d . . . . .
C67 C 0.0742(3) 0.3167(3) 0.1613(3) 0.0217(9) Uani 1 1 d . . . . .
H67 H -0.002746 0.315549 0.164839 0.026 Uiso 1 1 calc R U . . .
C68 C 0.1575(3) 0.3461(3) 0.2238(2) 0.0180(8) Uani 1 1 d . . . . .
C69 C 0.3486(4) 0.3945(3) 0.3625(2) 0.0175(8) Uani 1 1 d . . . . .
H69 H 0.276268 0.390787 0.376173 0.021 Uiso 1 1 calc R U . . .
C70 C 0.4414(3) 0.4184(3) 0.4183(2) 0.0181(8) Uani 1 1 d . . . . .
H70 H 0.433279 0.431665 0.470360 0.022 Uiso 1 1 calc R U . . .
C71 C 0.5466(3) 0.4229(3) 0.3978(2) 0.0193(8) Uani 1 1 d . . . . .
H71 H 0.611597 0.440424 0.435430 0.023 Uiso 1 1 calc R U . . .
C72 C 0.5548(3) 0.4013(3) 0.3215(2) 0.0177(8) Uani 1 1 d . . . . .
H72 H 0.626759 0.402177 0.307299 0.021 Uiso 1 1 calc R U . . .
Cl3 Cl 0.19797(19) 0.18328(17) 0.86950(12) 0.0753(6) Uani 1 1 d . . . . .
Cl4 Cl -0.01141(18) 0.14146(18) 0.76461(12) 0.0792(6) Uani 1 1 d . . . . .
C73 C 0.0638(9) 0.2105(8) 0.8440(5) 0.094(3) Uani 1 1 d . . . . .
H73A H 0.022257 0.207954 0.886712 0.113 Uiso 1 1 calc R U . . .
H73B H 0.070541 0.274790 0.836930 0.113 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 S1 92.25(9) . . ?
N3 Pt1 S1 174.01(10) . . ?
N3 Pt1 N1 93.73(13) . . ?
C28 Pt1 S1 93.12(12) . . ?
C28 Pt1 N1 173.59(15) . . ?
C28 Pt1 N3 80.93(15) . . ?
P1 S1 Pt1 105.33(5) . . ?
C1 P1 S1 114.65(14) . . ?
C1 P1 C14 108.11(19) . . ?
C14 P1 S1 105.13(14) . . ?
C20 P1 S1 114.96(14) . . ?
C20 P1 C1 107.38(18) . . ?
C20 P1 C14 106.07(19) . . ?
C3 N1 Pt1 130.4(3) . . ?
C3 N1 C4 103.6(3) . . ?
C4 N1 Pt1 122.0(3) . . ?
C3 N2 C5 103.0(3) . . ?
C26 N3 Pt1 115.8(3) . . ?
C36 N3 Pt1 125.1(3) . . ?
C36 N3 C26 119.1(4) . . ?
C2 C1 P1 122.7(3) . . ?
C13 C1 P1 117.8(3) . . ?
C13 C1 C2 119.4(4) . . ?
C1 C2 C3 121.0(4) . . ?
C10 C2 C1 118.7(4) . . ?
C10 C2 C3 120.0(3) . . ?
N1 C3 C2 122.9(3) . . ?
N2 C3 N1 116.3(4) . . ?
N2 C3 C2 120.0(3) . . ?
N1 C4 C5 107.5(3) . . ?
N1 C4 C9 131.2(4) . . ?
C9 C4 C5 121.2(4) . . ?
N2 C5 C4 109.5(3) . . ?
N2 C5 C6 129.8(4) . . ?
C6 C5 C4 120.6(4) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(4) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(4) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 121.1 . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 H9 121.1 . . ?
C2 C10 H10 119.4 . . ?
C11 C10 C2 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C1 C13 H13 119.7 . . ?
C12 C13 C1 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 P1 121.2(3) . . ?
C19 C14 P1 119.7(3) . . ?
C19 C14 C15 119.1(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 P1 120.5(3) . . ?
C21 C20 C25 120.0(4) . . ?
C25 C20 P1 119.5(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
N3 C26 C27 113.3(3) . . ?
N3 C26 C33 119.5(4) . . ?
C33 C26 C27 127.1(4) . . ?
C28 C27 C26 115.5(4) . . ?
C32 C27 C26 125.8(4) . . ?
C32 C27 C28 118.6(4) . . ?
C27 C28 Pt1 113.9(3) . . ?
C29 C28 Pt1 128.0(3) . . ?
C29 C28 C27 118.1(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
F1 C30 C29 118.2(4) . . ?
F1 C30 C31 117.6(4) . . ?
C31 C30 C29 124.2(4) . . ?
C30 C31 H31 122.2 . . ?
C32 C31 C30 115.6(4) . . ?
C32 C31 H31 122.2 . . ?
F2 C32 C27 119.6(4) . . ?
F2 C32 C31 116.7(4) . . ?
C31 C32 C27 123.7(4) . . ?
C26 C33 H33 119.9 . . ?
C34 C33 C26 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.3(4) . . ?
C36 C35 H35 120.8 . . ?
N3 C36 C35 123.1(4) . . ?
N3 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
N4 Pt2 S2 94.33(10) . . ?
N6 Pt2 S2 173.02(10) . . ?
N6 Pt2 N4 92.56(13) . . ?
C64 Pt2 S2 92.02(12) . . ?
C64 Pt2 N4 172.37(15) . . ?
C64 Pt2 N6 81.19(15) . . ?
P2 S2 Pt2 104.65(5) . . ?
C37 P2 S2 112.56(14) . . ?
C50 P2 S2 106.53(14) . . ?
C50 P2 C37 106.55(19) . . ?
C50 P2 C56 107.23(19) . . ?
C56 P2 S2 113.89(14) . . ?
C56 P2 C37 109.62(19) . . ?
C39 N4 Pt2 131.7(3) . . ?
C39 N4 C40 103.4(3) . . ?
C40 N4 Pt2 121.7(3) . . ?
C39 N5 C41 103.8(4) . . ?
C62 N6 Pt2 116.3(3) . . ?
C72 N6 Pt2 124.5(3) . . ?
C72 N6 C62 119.1(3) . . ?
C38 C37 P2 121.9(3) . . ?
C49 C37 P2 118.2(3) . . ?
C49 C37 C38 119.9(4) . . ?
C37 C38 C39 121.7(4) . . ?
C46 C38 C37 118.9(4) . . ?
C46 C38 C39 119.2(4) . . ?
N4 C39 C38 122.3(4) . . ?
N5 C39 N4 115.9(4) . . ?
N5 C39 C38 121.4(4) . . ?
N4 C40 C41 107.5(4) . . ?
N4 C40 C45 131.5(4) . . ?
C45 C40 C41 121.0(4) . . ?
N5 C41 C40 109.4(4) . . ?
N5 C41 C42 130.2(4) . . ?
C42 C41 C40 120.4(4) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.2(4) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 H45 121.2 . . ?
C44 C45 C40 117.7(4) . . ?
C44 C45 H45 121.2 . . ?
C38 C46 H46 119.8 . . ?
C47 C46 C38 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(5) . . ?
C49 C48 H48 120.4 . . ?
C37 C49 C48 120.6(4) . . ?
C37 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 P2 120.3(3) . . ?
C51 C50 C55 120.0(4) . . ?
C55 C50 P2 119.7(3) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(4) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 120.4 . . ?
C54 C55 C50 119.3(4) . . ?
C54 C55 H55 120.4 . . ?
C57 C56 P2 118.8(3) . . ?
C57 C56 C61 120.2(4) . . ?
C61 C56 P2 121.0(3) . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.2(4) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(4) . . ?
C61 C60 H60 119.9 . . ?
C56 C61 H61 120.0 . . ?
C60 C61 C56 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
N6 C62 C63 112.9(3) . . ?
N6 C62 C69 120.2(4) . . ?
C69 C62 C63 126.9(4) . . ?
C64 C63 C62 115.8(3) . . ?
C68 C63 C62 124.9(4) . . ?
C68 C63 C64 119.3(4) . . ?
C63 C64 Pt2 113.5(3) . . ?
C65 C64 Pt2 128.7(3) . . ?
C65 C64 C63 117.7(4) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.4(4) . . ?
C66 C65 H65 120.3 . . ?
F3 C66 C65 117.7(4) . . ?
F3 C66 C67 117.1(4) . . ?
C65 C66 C67 125.2(4) . . ?
C66 C67 H67 122.7 . . ?
C66 C67 C68 114.5(4) . . ?
C68 C67 H67 122.7 . . ?
F4 C68 C63 120.3(4) . . ?
F4 C68 C67 115.8(3) . . ?
C67 C68 C63 123.9(4) . . ?
C62 C69 H69 119.9 . . ?
C70 C69 C62 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.5(4) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.8 . . ?
C72 C71 C70 118.4(4) . . ?
C72 C71 H71 120.8 . . ?
N6 C72 C71 122.5(4) . . ?
N6 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
Cl3 C73 H73A 108.5 . . ?
Cl3 C73 H73B 108.5 . . ?
Cl4 C73 Cl3 115.3(5) . . ?
Cl4 C73 H73A 108.5 . . ?
Cl4 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
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
Pt1 S1 2.2760(11) . ?
Pt1 N1 2.096(3) . ?
Pt1 N3 2.035(3) . ?
Pt1 C28 1.997(4) . ?
S1 P1 2.0249(14) . ?
P1 C1 1.809(4) . ?
P1 C14 1.811(4) . ?
P1 C20 1.798(4) . ?
F1 C30 1.358(5) . ?
F2 C32 1.366(5) . ?
N1 C3 1.363(5) . ?
N1 C4 1.379(5) . ?
N2 C3 1.334(5) . ?
N2 C5 1.383(5) . ?
N3 C26 1.376(5) . ?
N3 C36 1.339(5) . ?
C1 C2 1.415(5) . ?
C1 C13 1.405(6) . ?
C2 C3 1.473(6) . ?
C2 C10 1.395(5) . ?
C4 C5 1.413(5) . ?
C4 C9 1.393(6) . ?
C5 C6 1.394(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(6) . ?
C14 C19 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(6) . ?
C20 C25 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.458(6) . ?
C26 C33 1.397(6) . ?
C27 C28 1.425(6) . ?
C27 C32 1.397(6) . ?
C28 C29 1.392(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(6) . ?
C30 C31 1.377(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(6) . ?
C36 H36 0.9500 . ?
Pt2 S2 2.2814(11) . ?
Pt2 N4 2.102(3) . ?
Pt2 N6 2.030(3) . ?
Pt2 C64 2.003(4) . ?
S2 P2 2.0188(14) . ?
P2 C37 1.816(4) . ?
P2 C50 1.806(4) . ?
P2 C56 1.807(4) . ?
F3 C66 1.372(5) . ?
F4 C68 1.362(5) . ?
N4 C39 1.368(5) . ?
N4 C40 1.386(5) . ?
N5 C39 1.330(5) . ?
N5 C41 1.373(6) . ?
N6 C62 1.368(5) . ?
N6 C72 1.352(5) . ?
C37 C38 1.410(6) . ?
C37 C49 1.387(6) . ?
C38 C39 1.466(6) . ?
C38 C46 1.403(6) . ?
C40 C41 1.413(6) . ?
C40 C45 1.398(6) . ?
C41 C42 1.405(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.408(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.405(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(6) . ?
C50 C55 1.395(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.371(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(6) . ?
C56 C61 1.395(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.473(5) . ?
C62 C69 1.388(5) . ?
C63 C64 1.416(5) . ?
C63 C68 1.387(5) . ?
C64 C65 1.398(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(6) . ?
C66 C67 1.378(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(6) . ?
C72 H72 0.9500 . ?
Cl3 C73 1.752(9) . ?
Cl4 C73 1.684(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 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 N1 C3 N2 -153.5(3) . . . . ?
Pt1 N1 C3 C2 36.8(5) . . . . ?
Pt1 N1 C4 C5 156.7(3) . . . . ?
Pt1 N1 C4 C9 -26.6(6) . . . . ?
Pt1 N3 C26 C27 4.4(4) . . . . ?
Pt1 N3 C26 C33 -178.8(3) . . . . ?
Pt1 N3 C36 C35 -179.1(3) . . . . ?
Pt1 C28 C29 C30 -177.7(3) . . . . ?
S1 P1 C1 C2 -77.9(3) . . . . ?
S1 P1 C1 C13 105.4(3) . . . . ?
S1 P1 C14 C15 -25.0(4) . . . . ?
S1 P1 C14 C19 155.1(3) . . . . ?
S1 P1 C20 C21 159.6(3) . . . . ?
S1 P1 C20 C25 -21.0(4) . . . . ?
P1 C1 C2 C3 -3.0(5) . . . . ?
P1 C1 C2 C10 -176.8(3) . . . . ?
P1 C1 C13 C12 178.4(3) . . . . ?
P1 C14 C15 C16 179.7(3) . . . . ?
P1 C14 C19 C18 179.1(4) . . . . ?
P1 C20 C21 C22 178.1(3) . . . . ?
P1 C20 C25 C24 -179.3(4) . . . . ?
F1 C30 C31 C32 178.3(4) . . . . ?
N1 C4 C5 N2 1.6(4) . . . . ?
N1 C4 C5 C6 179.1(4) . . . . ?
N1 C4 C9 C8 -175.9(4) . . . . ?
N2 C5 C6 C7 174.6(4) . . . . ?
N3 C26 C27 C28 1.2(5) . . . . ?
N3 C26 C27 C32 178.2(4) . . . . ?
N3 C26 C33 C34 -2.9(7) . . . . ?
C1 P1 C14 C15 97.9(4) . . . . ?
C1 P1 C14 C19 -82.0(4) . . . . ?
C1 P1 C20 C21 30.7(4) . . . . ?
C1 P1 C20 C25 -149.8(3) . . . . ?
C1 C2 C3 N1 41.9(6) . . . . ?
C1 C2 C3 N2 -127.4(4) . . . . ?
C1 C2 C10 C11 -1.4(6) . . . . ?
C2 C1 C13 C12 1.5(6) . . . . ?
C2 C10 C11 C12 1.5(6) . . . . ?
C3 N1 C4 C5 -3.0(4) . . . . ?
C3 N1 C4 C9 173.7(4) . . . . ?
C3 N2 C5 C4 0.6(4) . . . . ?
C3 N2 C5 C6 -176.7(4) . . . . ?
C3 C2 C10 C11 -175.3(4) . . . . ?
C4 N1 C3 N2 3.7(5) . . . . ?
C4 N1 C3 C2 -165.9(4) . . . . ?
C4 C5 C6 C7 -2.4(6) . . . . ?
C5 N2 C3 N1 -2.8(5) . . . . ?
C5 N2 C3 C2 167.2(3) . . . . ?
C5 C4 C9 C8 0.5(6) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C7 C8 C9 C4 -2.6(6) . . . . ?
C9 C4 C5 N2 -175.5(4) . . . . ?
C9 C4 C5 C6 2.0(6) . . . . ?
C10 C2 C3 N1 -144.4(4) . . . . ?
C10 C2 C3 N2 46.3(5) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C1 -1.5(6) . . . . ?
C13 C1 C2 C3 173.7(4) . . . . ?
C13 C1 C2 C10 -0.1(6) . . . . ?
C14 P1 C1 C2 165.3(3) . . . . ?
C14 P1 C1 C13 -11.5(4) . . . . ?
C14 P1 C20 C21 -84.7(4) . . . . ?
C14 P1 C20 C25 94.7(4) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C15 C14 C19 C18 -0.9(7) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C19 -1.3(7) . . . . ?
C17 C18 C19 C14 1.7(7) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
C20 P1 C1 C2 51.2(4) . . . . ?
C20 P1 C1 C13 -125.5(3) . . . . ?
C20 P1 C14 C15 -147.2(3) . . . . ?
C20 P1 C14 C19 32.9(4) . . . . ?
C20 C21 C22 C23 1.8(6) . . . . ?
C21 C20 C25 C24 0.2(6) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C20 0.5(7) . . . . ?
C25 C20 C21 C22 -1.4(6) . . . . ?
C26 N3 C36 C35 -1.0(6) . . . . ?
C26 C27 C28 Pt1 -6.2(5) . . . . ?
C26 C27 C28 C29 174.9(4) . . . . ?
C26 C27 C32 F2 5.6(6) . . . . ?
C26 C27 C32 C31 -175.1(4) . . . . ?
C26 C33 C34 C35 1.0(7) . . . . ?
C27 C26 C33 C34 173.3(4) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C28 C27 C32 F2 -177.4(4) . . . . ?
C28 C27 C32 C31 1.8(6) . . . . ?
C28 C29 C30 F1 -178.8(4) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C29 C30 C31 C32 -1.6(7) . . . . ?
C30 C31 C32 F2 179.4(4) . . . . ?
C30 C31 C32 C27 0.1(6) . . . . ?
C32 C27 C28 Pt1 176.5(3) . . . . ?
C32 C27 C28 C29 -2.3(6) . . . . ?
C33 C26 C27 C28 -175.3(4) . . . . ?
C33 C26 C27 C32 1.8(7) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C34 C35 C36 N3 -0.9(7) . . . . ?
C36 N3 C26 C27 -173.9(4) . . . . ?
C36 N3 C26 C33 2.9(6) . . . . ?
Pt2 N4 C39 N5 -157.6(3) . . . . ?
Pt2 N4 C39 C38 30.1(6) . . . . ?
Pt2 N4 C40 C41 160.3(3) . . . . ?
Pt2 N4 C40 C45 -18.5(6) . . . . ?
Pt2 N6 C62 C63 -2.2(4) . . . . ?
Pt2 N6 C62 C69 175.5(3) . . . . ?
Pt2 N6 C72 C71 -177.0(3) . . . . ?
Pt2 C64 C65 C66 -173.5(3) . . . . ?
S2 P2 C37 C38 -81.7(4) . . . . ?
S2 P2 C37 C49 97.1(3) . . . . ?
S2 P2 C50 C51 -24.3(4) . . . . ?
S2 P2 C50 C55 158.3(3) . . . . ?
S2 P2 C56 C57 -22.3(4) . . . . ?
S2 P2 C56 C61 157.4(3) . . . . ?
P2 C37 C38 C39 -2.7(6) . . . . ?
P2 C37 C38 C46 -178.0(3) . . . . ?
P2 C37 C49 C48 -179.5(4) . . . . ?
P2 C50 C51 C52 -177.0(4) . . . . ?
P2 C50 C55 C54 176.7(4) . . . . ?
P2 C56 C57 C58 179.2(3) . . . . ?
P2 C56 C61 C60 -179.0(3) . . . . ?
F3 C66 C67 C68 -180.0(4) . . . . ?
N4 C40 C41 N5 1.3(5) . . . . ?
N4 C40 C41 C42 -179.2(4) . . . . ?
N4 C40 C45 C44 179.4(4) . . . . ?
N5 C41 C42 C43 179.4(4) . . . . ?
N6 C62 C63 C64 5.7(5) . . . . ?
N6 C62 C63 C68 -174.4(4) . . . . ?
N6 C62 C69 C70 1.4(6) . . . . ?
C37 P2 C50 C51 96.1(4) . . . . ?
C37 P2 C50 C55 -81.4(4) . . . . ?
C37 P2 C56 C57 -149.4(3) . . . . ?
C37 P2 C56 C61 30.3(4) . . . . ?
C37 C38 C39 N4 45.5(6) . . . . ?
C37 C38 C39 N5 -126.4(4) . . . . ?
C37 C38 C46 C47 -3.6(6) . . . . ?
C38 C37 C49 C48 -0.7(7) . . . . ?
C38 C46 C47 C48 1.2(7) . . . . ?
C39 N4 C40 C41 -1.8(4) . . . . ?
C39 N4 C40 C45 179.4(4) . . . . ?
C39 N5 C41 C40 -0.2(4) . . . . ?
C39 N5 C41 C42 -179.6(4) . . . . ?
C39 C38 C46 C47 -179.0(4) . . . . ?
C40 N4 C39 N5 1.8(5) . . . . ?
C40 N4 C39 C38 -170.5(4) . . . . ?
C40 C41 C42 C43 0.1(6) . . . . ?
C41 N5 C39 N4 -1.0(5) . . . . ?
C41 N5 C39 C38 171.3(4) . . . . ?
C41 C40 C45 C44 0.8(6) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C42 C43 C44 C45 1.0(8) . . . . ?
C43 C44 C45 C40 -1.2(7) . . . . ?
C45 C40 C41 N5 -179.7(4) . . . . ?
C45 C40 C41 C42 -0.3(6) . . . . ?
C46 C38 C39 N4 -139.3(4) . . . . ?
C46 C38 C39 N5 48.9(6) . . . . ?
C46 C47 C48 C49 1.4(8) . . . . ?
C47 C48 C49 C37 -1.6(8) . . . . ?
C49 C37 C38 C39 178.6(4) . . . . ?
C49 C37 C38 C46 3.3(6) . . . . ?
C50 P2 C37 C38 161.9(3) . . . . ?
C50 P2 C37 C49 -19.4(4) . . . . ?
C50 P2 C56 C57 95.3(4) . . . . ?
C50 P2 C56 C61 -85.0(4) . . . . ?
C50 C51 C52 C53 -0.4(8) . . . . ?
C51 C50 C55 C54 -0.8(7) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C52 C53 C54 C55 -0.8(8) . . . . ?
C53 C54 C55 C50 1.0(7) . . . . ?
C55 C50 C51 C52 0.5(7) . . . . ?
C56 P2 C37 C38 46.2(4) . . . . ?
C56 P2 C37 C49 -135.1(3) . . . . ?
C56 P2 C50 C51 -146.6(4) . . . . ?
C56 P2 C50 C55 36.0(4) . . . . ?
C56 C57 C58 C59 -0.2(7) . . . . ?
C57 C56 C61 C60 0.6(6) . . . . ?
C57 C58 C59 C60 0.7(7) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C59 C60 C61 C56 -0.1(6) . . . . ?
C61 C56 C57 C58 -0.5(6) . . . . ?
C62 N6 C72 C71 -1.3(6) . . . . ?
C62 C63 C64 Pt2 -6.5(5) . . . . ?
C62 C63 C64 C65 177.2(4) . . . . ?
C62 C63 C68 F4 3.0(6) . . . . ?
C62 C63 C68 C67 -177.9(4) . . . . ?
C62 C69 C70 C71 -0.5(6) . . . . ?
C63 C62 C69 C70 178.7(4) . . . . ?
C63 C64 C65 C66 2.1(6) . . . . ?
C64 C63 C68 F4 -177.1(4) . . . . ?
C64 C63 C68 C67 2.0(7) . . . . ?
C64 C65 C66 F3 179.2(4) . . . . ?
C64 C65 C66 C67 -0.7(7) . . . . ?
C65 C66 C67 C68 -0.2(7) . . . . ?
C66 C67 C68 F4 178.6(4) . . . . ?
C66 C67 C68 C63 -0.6(7) . . . . ?
C68 C63 C64 Pt2 173.6(3) . . . . ?
C68 C63 C64 C65 -2.7(6) . . . . ?
C69 C62 C63 C64 -171.8(4) . . . . ?
C69 C62 C63 C68 8.1(7) . . . . ?
C69 C70 C71 C72 -1.2(6) . . . . ?
C70 C71 C72 N6 2.2(7) . . . . ?
C72 N6 C62 C63 -178.2(4) . . . . ?
C72 N6 C62 C69 -0.5(6) . . . . ?
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 0.000 0.000 0.000 156.3 66.9 '2 CH2Cl2'
2 0.409 0.389 0.630 9.0 2.2 ?
3 0.591 0.611 0.370 9.0 1.9 ?
