#------------------------------------------------------------------------------
#$Date: 2020-04-08 01:49:53 +0300 (Wed, 08 Apr 2020) $
#$Revision: 250458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134634.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_4134634
loop_
_publ_author_name
'Wu, Xiugang'
'Chen, Deng-Gao'
'Liu, Denghui'
'Liu, Shih-Hung'
'Shen, Shin-Wei'
'Wu, Chih-I'
'Xie, Guohua'
'Zhou, Jianwei'
'Huang, Zhi-Xuan'
'Huang, Chun-Ying'
'Su, Shi-Jian'
'Zhu, Weiguo'
'Chou, Pi-Tai'
_publ_section_title
;
 Highly Emissive Dinuclear Platinum(III) Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13956
_journal_year                    2020
_chemical_formula_moiety         'C78 H68 Cl2 F4 N8 O2 Pt2 S2'
_chemical_formula_sum            'C78 H68 Cl2 F4 N8 O2 Pt2 S2'
_chemical_formula_weight         1750.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.9640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8979(6)
_cell_length_b                   14.7783(5)
_cell_length_c                   16.9268(5)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      55.138
_cell_measurement_theta_min      5.210
_cell_volume                     4180.8(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33179
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.113
_diffrn_reflns_theta_min         4.868
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.369
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1095 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.6573. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.190
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0411
_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)+(0.0474P)²+10.3694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7556
_reflns_number_total             7957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13956_si_002.cif
_cod_data_source_block           wmj18020_0m
_cod_database_code               4134634
_shelx_shelxl_version_number     2016/6
_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   0.775
_shelx_estimated_absorpt_t_min   0.565
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C27(H27), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.04938(2) 0.79926(2) 0.16635(2) 0.03624(8) Uani 1 1 d . . . . .
Cl1 Cl -0.13717(9) 0.78099(11) 0.02331(10) 0.0694(4) Uani 1 1 d . . . . .
S1 S 0.00987(6) 0.66684(8) 0.14399(7) 0.0395(2) Uani 1 1 d . . . . .
F1 F 0.1827(2) 0.8993(3) 0.0499(2) 0.0857(12) Uani 1 1 d . . . . .
F2 F 0.0294(2) 1.1268(2) 0.1094(3) 0.0867(12) Uani 1 1 d . . . . .
O1 O 0.16268(17) 0.6196(2) 0.21809(19) 0.0409(7) Uani 1 1 d . . . . .
N1 N -0.1030(2) 0.9201(3) 0.1740(2) 0.0443(9) Uani 1 1 d . . . . .
N2 N 0.1256(2) 0.7200(2) 0.2918(2) 0.0362(8) Uani 1 1 d . . . . .
N3 N 0.2067(2) 0.7026(3) 0.3351(3) 0.0416(9) Uani 1 1 d . . . . .
N4 N 0.5258(2) 0.4702(3) 0.3780(3) 0.0517(10) Uani 1 1 d . . . . .
C1 C 0.0202(3) 0.8817(3) 0.1287(3) 0.0461(11) Uani 1 1 d . . . . .
C2 C 0.0817(3) 0.8574(4) 0.1009(3) 0.0554(13) Uani 1 1 d . . . . .
H2 H 0.094962 0.795594 0.098013 0.067 Uiso 1 1 calc R . . . .
C3 C 0.1228(4) 0.9242(5) 0.0775(3) 0.0642(16) Uani 1 1 d . . . . .
C4 C 0.1074(4) 1.0142(5) 0.0801(4) 0.0713(19) Uani 1 1 d . . . . .
H4 H 0.137645 1.058730 0.064223 0.086 Uiso 1 1 calc R . . . .
C5 C 0.0461(4) 1.0374(4) 0.1066(4) 0.0649(17) Uani 1 1 d . . . . .
C6 C 0.0002(3) 0.9742(3) 0.1306(3) 0.0512(12) Uani 1 1 d . . . . .
C7 C -0.0676(3) 0.9949(4) 0.1555(3) 0.0518(13) Uani 1 1 d . . . . .
C8 C -0.0997(4) 1.0792(4) 0.1601(4) 0.0684(17) Uani 1 1 d . . . . .
H8 H -0.075719 1.132252 0.148187 0.082 Uiso 1 1 calc R . . . .
C9 C -0.1667(4) 1.0857(4) 0.1820(4) 0.078(2) Uani 1 1 d . . . . .
H9 H -0.189095 1.143430 0.184710 0.093 Uiso 1 1 calc R . . . .
C10 C -0.2009(4) 1.0099(4) 0.1997(4) 0.0673(16) Uani 1 1 d . . . . .
H10 H -0.246709 1.014063 0.215349 0.081 Uiso 1 1 calc R . . . .
C11 C -0.1677(3) 0.9267(4) 0.1944(3) 0.0510(12) Uani 1 1 d . . . . .
H11 H -0.191765 0.873313 0.205577 0.061 Uiso 1 1 calc R . . . .
C12 C 0.1017(2) 0.6706(3) 0.2227(3) 0.0366(9) Uani 1 1 d . . . . .
C13 C 0.2258(3) 0.6428(3) 0.2904(3) 0.0415(10) Uani 1 1 d . . . . .
C14 C 0.3034(3) 0.6001(3) 0.3090(3) 0.0451(10) Uani 1 1 d . . . . .
C15 C 0.3157(3) 0.5349(4) 0.2555(3) 0.0489(11) Uani 1 1 d . . . . .
H15 H 0.274084 0.519219 0.204055 0.059 Uiso 1 1 calc R . . . .
C16 C 0.3903(3) 0.4929(4) 0.2789(3) 0.0536(13) Uani 1 1 d . . . . .
H16 H 0.399457 0.448176 0.243100 0.064 Uiso 1 1 calc R . . . .
C17 C 0.4506(3) 0.5158(4) 0.3532(3) 0.0502(12) Uani 1 1 d . . . . .
C18 C 0.4386(3) 0.5822(4) 0.4057(3) 0.0501(12) Uani 1 1 d . . . . .
H18 H 0.480717 0.598367 0.456655 0.060 Uiso 1 1 calc R . . . .
C19 C 0.3654(3) 0.6244(4) 0.3833(3) 0.0483(11) Uani 1 1 d . . . . .
H19 H 0.357076 0.670293 0.418667 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5353(3) 0.3757(4) 0.3767(3) 0.0549(13) Uani 1 1 d . . . . .
C21 C 0.4799(4) 0.3082(4) 0.3519(4) 0.0664(16) Uani 1 1 d . . . . .
H21 H 0.424328 0.321494 0.328136 0.080 Uiso 1 1 calc R . . . .
C22 C 0.5072(4) 0.2183(5) 0.3627(4) 0.079(2) Uani 1 1 d . . . . .
H22 H 0.468960 0.170880 0.345351 0.094 Uiso 1 1 calc R . . . .
C23 C 0.5887(4) 0.1955(4) 0.3979(4) 0.0725(19) Uani 1 1 d . . . . .
C24 C 0.6430(4) 0.2658(4) 0.4240(3) 0.0622(15) Uani 1 1 d . . . . .
H24 H 0.698439 0.252644 0.449253 0.075 Uiso 1 1 calc R . . . .
C25 C 0.6173(3) 0.3566(4) 0.4138(3) 0.0542(13) Uani 1 1 d . . . . .
C26 C 0.6591(3) 0.4413(4) 0.4400(3) 0.0508(12) Uani 1 1 d . . . . .
C27 C 0.7392(3) 0.4646(4) 0.4827(3) 0.0546(13) Uani 1 1 d . . . . .
H27 H 0.778712 0.418487 0.499328 0.066 Uiso 1 1 calc R . . . .
C28 C 0.7615(3) 0.5536(4) 0.5009(4) 0.0596(14) Uani 1 1 d . . . . .
C29 C 0.7022(3) 0.6209(4) 0.4737(4) 0.0656(16) Uani 1 1 d . . . . .
H29 H 0.717719 0.682493 0.484500 0.079 Uiso 1 1 calc R . . . .
C30 C 0.6220(3) 0.6008(4) 0.4317(4) 0.0617(15) Uani 1 1 d . . . . .
H30 H 0.583000 0.647377 0.413552 0.074 Uiso 1 1 calc R . . . .
C31 C 0.8494(3) 0.5774(4) 0.5522(5) 0.0716(18) Uani 1 1 d . . . . .
C32 C 0.8646(5) 0.6759(6) 0.5576(9) 0.145(5) Uani 1 1 d . . . . .
H32A H 0.848371 0.701244 0.500399 0.218 Uiso 1 1 calc GR . . . .
H32B H 0.921797 0.687022 0.587576 0.218 Uiso 1 1 calc GR . . . .
H32C H 0.833815 0.704625 0.588291 0.218 Uiso 1 1 calc GR . . . .
C33 C 0.8724(4) 0.5343(5) 0.6386(4) 0.0763(18) Uani 1 1 d . . . . .
H33A H 0.833009 0.550755 0.664210 0.114 Uiso 1 1 calc GR . . . .
H33B H 0.925391 0.555891 0.674702 0.114 Uiso 1 1 calc GR . . . .
H33C H 0.873592 0.468377 0.633084 0.114 Uiso 1 1 calc GR . . . .
C34 C 0.9033(4) 0.5336(6) 0.5081(5) 0.094(3) Uani 1 1 d . . . . .
H34A H 0.899071 0.467534 0.509640 0.141 Uiso 1 1 calc GR . . . .
H34B H 0.959071 0.551704 0.537688 0.141 Uiso 1 1 calc GR . . . .
H34C H 0.885813 0.553910 0.449124 0.141 Uiso 1 1 calc GR . . . .
C35 C 0.6172(5) 0.0972(5) 0.4093(6) 0.097(3) Uani 1 1 d . . . . .
C36 C 0.6735(7) 0.0817(6) 0.4993(6) 0.160(6) Uani 1 1 d . . . . .
H36A H 0.719389 0.122721 0.512187 0.241 Uiso 1 1 calc GR . . . .
H36B H 0.692396 0.018909 0.505662 0.241 Uiso 1 1 calc GR . . . .
H36C H 0.645302 0.093402 0.538309 0.241 Uiso 1 1 calc GR . . . .
C37 C 0.6648(6) 0.0817(7) 0.3488(7) 0.129(4) Uani 1 1 d . . . . .
H37A H 0.628103 0.086162 0.289876 0.194 Uiso 1 1 calc GR . . . .
H37B H 0.689282 0.021491 0.358863 0.194 Uiso 1 1 calc GR . . . .
H37C H 0.706631 0.127783 0.359661 0.194 Uiso 1 1 calc GR . . . .
C38 C 0.5495(6) 0.0288(6) 0.3859(7) 0.125(4) Uani 1 1 d . . . . .
H38A H 0.519829 0.035310 0.424316 0.187 Uiso 1 1 calc GR . . . .
H38B H 0.571550 -0.032497 0.390723 0.187 Uiso 1 1 calc GR . . . .
H38C H 0.513342 0.039456 0.327604 0.187 Uiso 1 1 calc GR . . . .
C00P C 0.6006(3) 0.5104(4) 0.4170(3) 0.0515(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.2460 5.8220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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
Cl1 Pt1 Pt1 173.35(4) . 2 ?
S1 Pt1 Pt1 90.29(3) . 2 ?
S1 Pt1 Cl1 84.98(5) . . ?
N1 Pt1 Pt1 94.45(10) . 2 ?
N1 Pt1 Cl1 90.55(11) . . ?
N1 Pt1 S1 174.26(11) . . ?
N1 Pt1 N2 95.08(15) . 2 ?
N2 Pt1 Pt1 84.74(10) 2 2 ?
N2 Pt1 Cl1 90.46(10) 2 . ?
N2 Pt1 S1 88.56(10) 2 . ?
C1 Pt1 Pt1 94.80(13) . 2 ?
C1 Pt1 Cl1 90.28(13) . . ?
C1 Pt1 S1 95.07(16) . . ?
C1 Pt1 N1 81.34(19) . . ?
C1 Pt1 N2 176.35(18) . 2 ?
C12 S1 Pt1 102.37(16) . . ?
C12 O1 C13 103.5(3) . . ?
C7 N1 Pt1 115.0(4) . . ?
C11 N1 Pt1 123.6(3) . . ?
C11 N1 C7 121.4(5) . . ?
N3 N2 Pt1 127.1(3) . 2 ?
C12 N2 Pt1 124.4(3) . 2 ?
C12 N2 N3 108.2(3) . . ?
C13 N3 N2 105.2(4) . . ?
C20 N4 C17 124.7(5) . . ?
C00P N4 C17 125.6(5) . . ?
C00P N4 C20 109.2(4) . . ?
C2 C1 Pt1 127.5(4) . . ?
C2 C1 C6 119.6(5) . . ?
C6 C1 Pt1 112.9(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
F1 C3 C2 118.2(6) . . ?
C4 C3 F1 117.9(5) . . ?
C4 C3 C2 123.9(6) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(5) . . ?
C5 C4 H4 121.6 . . ?
F2 C5 C4 117.8(5) . . ?
F2 C5 C6 118.7(6) . . ?
C4 C5 C6 123.5(6) . . ?
C1 C6 C7 117.0(4) . . ?
C5 C6 C1 117.3(6) . . ?
C5 C6 C7 125.6(5) . . ?
N1 C7 C6 113.6(5) . . ?
N1 C7 C8 118.5(6) . . ?
C8 C7 C6 127.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 121.2(6) . . ?
N1 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
O1 C12 S1 120.6(3) . . ?
N2 C12 S1 129.0(3) . . ?
N2 C12 O1 110.4(4) . . ?
O1 C13 C14 120.0(4) . . ?
N3 C13 O1 112.7(4) . . ?
N3 C13 C14 127.2(4) . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 C19 120.3(4) . . ?
C19 C14 C13 118.3(4) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(5) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 N4 120.2(5) . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 N4 119.3(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N4 130.7(5) . . ?
C21 C20 C25 121.3(6) . . ?
C25 C20 N4 107.8(5) . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.1(6) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.9(7) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C35 122.1(7) . . ?
C24 C23 C22 117.3(6) . . ?
C24 C23 C35 120.5(6) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 119.3(6) . . ?
C20 C25 C26 107.9(5) . . ?
C24 C25 C26 132.7(5) . . ?
C27 C26 C25 134.0(5) . . ?
C27 C26 C00P 119.0(5) . . ?
C00P C26 C25 106.9(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 C31 120.0(5) . . ?
C29 C28 C31 121.4(6) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.5(6) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 121.1 . . ?
C00P C30 C29 117.9(5) . . ?
C00P C30 H30 121.1 . . ?
C28 C31 C34 108.5(6) . . ?
C32 C31 C28 112.9(5) . . ?
C32 C31 C33 112.0(8) . . ?
C32 C31 C34 107.8(7) . . ?
C33 C31 C28 108.6(5) . . ?
C33 C31 C34 106.8(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C35 C37 107.0(8) . . ?
C36 C35 C23 110.1(6) . . ?
C36 C35 C37 108.3(8) . . ?
C36 C35 C38 110.1(9) . . ?
C38 C35 C23 113.6(7) . . ?
C38 C35 C37 107.6(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C00P C26 108.3(5) . . ?
C30 C00P N4 130.6(5) . . ?
C30 C00P C26 121.1(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 Pt1 2.7500(4) 2 ?
Pt1 Cl1 2.3836(15) . ?
Pt1 S1 2.3204(11) . ?
Pt1 N1 2.053(4) . ?
Pt1 N2 2.104(4) 2 ?
Pt1 C1 2.003(5) . ?
S1 C12 1.706(4) . ?
F1 C3 1.365(7) . ?
F2 C5 1.358(7) . ?
O1 C12 1.352(5) . ?
O1 C13 1.379(5) . ?
N1 C7 1.367(6) . ?
N1 C11 1.325(7) . ?
N2 N3 1.396(5) . ?
N2 C12 1.314(6) . ?
N3 C13 1.288(6) . ?
N4 C17 1.427(6) . ?
N4 C20 1.408(7) . ?
N4 C00P 1.395(7) . ?
C1 C2 1.389(8) . ?
C1 C6 1.417(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(7) . ?
C3 C4 1.362(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(10) . ?
C5 C6 1.397(7) . ?
C6 C7 1.452(8) . ?
C7 C8 1.385(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(7) . ?
C11 H11 0.9500 . ?
C13 C14 1.452(6) . ?
C14 C15 1.394(7) . ?
C14 C19 1.395(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(7) . ?
C17 C18 1.392(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(9) . ?
C20 C25 1.403(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(9) . ?
C23 C24 1.383(9) . ?
C23 C35 1.528(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(8) . ?
C25 C26 1.444(8) . ?
C26 C27 1.398(8) . ?
C26 C00P 1.414(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(9) . ?
C28 C29 1.406(7) . ?
C28 C31 1.541(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(8) . ?
C30 H30 0.9500 . ?
C30 C00P 1.387(8) . ?
C31 C32 1.477(10) . ?
C31 C33 1.512(9) . ?
C31 C34 1.558(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.513(11) . ?
C35 C37 1.565(14) . ?
C35 C38 1.519(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 -0.158 0.000 -0.659 1201.6 164.3 ?
