#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:22:58 +0300 (Thu, 05 May 2022) $
#$Revision: 274957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/98/7129846.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_7129846
loop_
_publ_author_name
'López-López, Juan-Carlos'
'Bautista, Delia'
'González-Herrero, Pablo'
_publ_section_title
;
 Phosphorescent biaryl platinum(IV) complexes obtained through double
 metalation of dibenzoiodolium ions.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4532
_journal_page_last               4535
_journal_paper_doi               10.1039/d2cc01018f
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C41 H36 F5 I N2 O4 Pt S'
_chemical_formula_weight         1069.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-01 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.459(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2963(10)
_cell_length_b                   21.4916(13)
_cell_length_c                   11.4378(7)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.28
_cell_volume                     3926.1(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_collection       'APEX3 2019.1_0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            75911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    4.481
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       lath
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.041
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         12018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0355
_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)+(0.0198P)²+15.9782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9372
_reflns_number_total             12018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01018f2.cif
_cod_data_source_block           JCB_99d_0msp_a
_cod_depositor_comments
'Adding full bibliography for 7129844--7129846.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129846
_shelx_shelxl_version_number     2018/3
_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_min   0.319
_shelx_estimated_absorpt_t_max   0.841
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt01 Pt 0.24741(2) 0.56289(2) 0.34095(2) 0.01596(4) Uani 1 1 d . . . . .
I1 I 0.38543(2) 0.56312(2) 0.52318(2) 0.01824(5) Uani 1 1 d . . . . .
C1 C 0.1401(2) 0.56249(18) 0.2183(3) 0.0176(7) Uani 1 1 d . . . . .
N1 N 0.1993(2) 0.63790(15) 0.4267(3) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.1247(3) 0.59277(17) 0.1081(3) 0.0182(7) Uani 1 1 d . . . . .
H2 H 0.169445 0.612710 0.080741 0.022 Uiso 1 1 calc R U . . .
N2 N 0.1794(2) 0.49484(15) 0.4198(3) 0.0185(7) Uani 1 1 d . . . . .
C3 C 0.0441(3) 0.59398(18) 0.0375(3) 0.0196(8) Uani 1 1 d . . . . .
C4 C -0.0205(3) 0.5642(2) 0.0793(4) 0.0234(8) Uani 1 1 d . . . . .
H4 H -0.075898 0.566094 0.033578 0.028 Uiso 1 1 calc R U . . .
C5 C -0.0053(3) 0.53214(19) 0.1861(4) 0.0218(8) Uani 1 1 d . . . . .
H5 H -0.050027 0.511446 0.211972 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0752(3) 0.52980(18) 0.2565(3) 0.0189(7) Uani 1 1 d . . . . .
C7 C 0.0974(3) 0.49174(18) 0.3641(3) 0.0188(7) Uani 1 1 d . . . . .
C8 C 0.0428(3) 0.45108(19) 0.4054(4) 0.0230(8) Uani 1 1 d . . . . .
H8 H -0.014452 0.449127 0.367022 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0731(3) 0.4135(2) 0.5031(4) 0.0284(9) Uani 1 1 d . . . . .
H9 H 0.036468 0.386049 0.532870 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1565(3) 0.4161(2) 0.5566(4) 0.0263(9) Uani 1 1 d . . . . .
H10 H 0.178320 0.389772 0.622090 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2077(3) 0.45758(19) 0.5135(4) 0.0220(8) Uani 1 1 d . . . . .
H11 H 0.265081 0.459910 0.551320 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0271(3) 0.6262(2) -0.0814(4) 0.0254(9) Uani 1 1 d . . . . .
H12A H -0.018031 0.604545 -0.135595 0.038 Uiso 1 1 calc R U . . .
H12B H 0.077906 0.625736 -0.115125 0.038 Uiso 1 1 calc R U . . .
H12C H 0.010389 0.669350 -0.071212 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2948(2) 0.63511(18) 0.2623(3) 0.0182(7) Uani 1 1 d . . . . .
C22 C 0.3398(3) 0.6328(2) 0.1708(3) 0.0220(8) Uani 1 1 d . . . . .
H22 H 0.346059 0.594166 0.133286 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3758(3) 0.6863(2) 0.1331(4) 0.0266(9) Uani 1 1 d . . . . .
C24 C 0.3625(3) 0.7437(2) 0.1851(4) 0.0302(10) Uani 1 1 d . . . . .
H24 H 0.387704 0.780281 0.161741 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3131(3) 0.7472(2) 0.2701(4) 0.0246(9) Uani 1 1 d . . . . .
H25 H 0.302296 0.786499 0.302000 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2791(2) 0.69340(19) 0.3090(3) 0.0197(7) Uani 1 1 d . . . . .
C27 C 0.2255(2) 0.69476(18) 0.3982(3) 0.0190(7) Uani 1 1 d . . . . .
C28 C 0.2009(3) 0.74785(19) 0.4529(4) 0.0229(8) Uani 1 1 d . . . . .
H28 H 0.218099 0.787936 0.432328 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1512(3) 0.7415(2) 0.5370(4) 0.0246(9) Uani 1 1 d . . . . .
H29 H 0.133763 0.777289 0.574210 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1270(3) 0.6827(2) 0.5670(4) 0.0245(8) Uani 1 1 d . . . . .
H30 H 0.094243 0.677588 0.626316 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1513(3) 0.63221(19) 0.5093(4) 0.0209(8) Uani 1 1 d . . . . .
H31 H 0.133760 0.591911 0.528090 0.025 Uiso 1 1 calc R U . . .
C32 C 0.4283(3) 0.6822(2) 0.0384(4) 0.0336(11) Uani 1 1 d . . . . .
H32A H 0.424663 0.721611 -0.005500 0.050 Uiso 1 1 calc R U . . .
H32B H 0.407546 0.648324 -0.016841 0.050 Uiso 1 1 calc R U . . .
H32C H 0.486728 0.674165 0.076237 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4662(3) 0.5693(2) 0.4028(4) 0.0238(8) Uani 1 1 d . . . . .
C42 C 0.5307(3) 0.6116(2) 0.4318(4) 0.0286(9) Uani 1 1 d . . . . .
H42 H 0.537766 0.635364 0.503134 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5845(3) 0.6183(2) 0.3536(5) 0.0339(11) Uani 1 1 d . . . . .
F1 F 0.2248(2) 0.34285(14) 0.1317(3) 0.0456(8) Uani 1 1 d . . . . .
C44 C 0.5751(3) 0.5851(3) 0.2496(4) 0.0349(11) Uani 1 1 d . . . . .
H44 H 0.612444 0.590990 0.196449 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5102(3) 0.5429(2) 0.2240(4) 0.0312(10) Uani 1 1 d . . . . .
H45 H 0.503748 0.519558 0.152128 0.037 Uiso 1 1 calc R U . . .
C46 C 0.4537(3) 0.5330(2) 0.2994(4) 0.0253(9) Uani 1 1 d . . . . .
C47 C 0.3877(3) 0.4847(2) 0.2640(4) 0.0239(9) Uani 1 1 d . . . . .
C48 C 0.4164(3) 0.4284(2) 0.2227(4) 0.0329(11) Uani 1 1 d . . . . .
H48 H 0.474604 0.423717 0.224750 0.039 Uiso 1 1 calc R U . . .
C49 C 0.3637(3) 0.3802(2) 0.1797(4) 0.0359(11) Uani 1 1 d . . . . .
H49 H 0.384557 0.342623 0.152988 0.043 Uiso 1 1 calc R U . . .
C50 C 0.2801(3) 0.3884(2) 0.1769(4) 0.0316(10) Uani 1 1 d . . . . .
F2 F 0.64866(19) 0.65934(16) 0.3811(3) 0.0474(8) Uani 1 1 d . . . . .
C51 C 0.2485(3) 0.4421(2) 0.2183(4) 0.0250(8) Uani 1 1 d . . . . .
H51 H 0.190001 0.445626 0.215307 0.030 Uiso 1 1 calc R U . . .
C52 C 0.3014(3) 0.49122(19) 0.2646(3) 0.0210(8) Uani 1 1 d . . . . .
C81 C 0.6814(4) 0.7695(4) 0.6063(7) 0.080(3) Uani 1 1 d . . . . .
H81A H 0.637296 0.752122 0.543921 0.119 Uiso 1 1 calc R U . . .
H81B H 0.684165 0.814650 0.595780 0.119 Uiso 1 1 calc R U . . .
H81C H 0.668683 0.760398 0.684766 0.119 Uiso 1 1 calc R U . . .
C82 C 0.7648(4) 0.7406(3) 0.5976(6) 0.0533(16) Uani 1 1 d . . . . .
H82A H 0.773836 0.743663 0.514702 0.064 Uiso 1 1 calc R U . . .
H82B H 0.765300 0.696036 0.619723 0.064 Uiso 1 1 calc R U . . .
O83 O 0.8354(5) 0.7755(3) 0.6832(6) 0.115(2) Uani 1 1 d . . . . .
C84 C 0.9227(4) 0.7515(3) 0.6718(6) 0.0560(16) Uani 1 1 d . . . . .
H84A H 0.930939 0.757668 0.589182 0.067 Uiso 1 1 calc R U . . .
H84B H 0.926898 0.706384 0.689787 0.067 Uiso 1 1 calc R U . . .
C85 C 0.9913(3) 0.7874(2) 0.7605(4) 0.0329(10) Uani 1 1 d . . . . .
H85A H 1.046530 0.770341 0.756686 0.049 Uiso 1 1 calc R U . . .
H85B H 0.981225 0.782826 0.841692 0.049 Uiso 1 1 calc R U . . .
H85C H 0.989471 0.831545 0.738841 0.049 Uiso 1 1 calc R U . . .
C91 C 0.2612(3) 0.4969(2) 0.8947(4) 0.0229(8) Uani 1 1 d . . . . .
F92 F 0.24853(18) 0.44212(12) 0.8380(2) 0.0340(6) Uani 1 1 d . . . . .
F93 F 0.21219(18) 0.49860(13) 0.9744(2) 0.0343(6) Uani 1 1 d . . . . .
F94 F 0.34077(17) 0.49714(14) 0.9543(2) 0.0354(6) Uani 1 1 d . . . . .
S95 S 0.24010(6) 0.56227(5) 0.79239(9) 0.02086(18) Uani 1 1 d . . . . .
O96 O 0.1544(2) 0.55158(16) 0.7334(3) 0.0314(7) Uani 1 1 d . . . . .
O97 O 0.3006(2) 0.55499(16) 0.7176(3) 0.0341(8) Uani 1 1 d . . . . .
O98 O 0.2527(2) 0.61489(15) 0.8712(3) 0.0355(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1 Pt01 C21 92.83(15) . . ?
C1 Pt01 C52 94.99(16) . . ?
C21 Pt01 C52 98.78(16) . . ?
C1 Pt01 N1 88.61(14) . . ?
C21 Pt01 N1 80.26(14) . . ?
C52 Pt01 N1 176.33(15) . . ?
C1 Pt01 N2 80.78(14) . . ?
C21 Pt01 N2 170.97(14) . . ?
C52 Pt01 N2 88.18(15) . . ?
N1 Pt01 N2 93.15(12) . . ?
C1 Pt01 I1 175.00(11) . . ?
C21 Pt01 I1 90.49(11) . . ?
C52 Pt01 I1 88.20(12) . . ?
N1 Pt01 I1 88.27(9) . . ?
N2 Pt01 I1 95.49(9) . . ?
C41 I1 Pt01 91.59(12) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 Pt01 127.0(3) . . ?
C6 C1 Pt01 112.8(3) . . ?
C31 N1 C27 120.3(3) . . ?
C31 N1 Pt01 125.2(3) . . ?
C27 N1 Pt01 114.4(3) . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C11 N2 C7 119.5(3) . . ?
C11 N2 Pt01 128.2(3) . . ?
C7 N2 Pt01 112.2(2) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C12 120.4(4) . . ?
C2 C3 C12 120.9(4) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 123.5(4) . . ?
C1 C6 C7 117.6(4) . . ?
N2 C7 C8 120.3(4) . . ?
N2 C7 C6 115.0(3) . . ?
C8 C7 C6 124.6(4) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 122.3(4) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 Pt01 127.7(3) . . ?
C26 C21 Pt01 113.6(3) . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 118.8(4) . . ?
C22 C23 C32 120.5(4) . . ?
C24 C23 C32 120.7(4) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 C27 122.3(4) . . ?
C21 C26 C27 117.4(3) . . ?
N1 C27 C28 119.8(4) . . ?
N1 C27 C26 114.0(3) . . ?
C28 C27 C26 126.1(4) . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
N1 C31 C30 122.0(4) . . ?
N1 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 C46 123.2(4) . . ?
C42 C41 I1 115.6(3) . . ?
C46 C41 I1 121.2(3) . . ?
C43 C42 C41 117.7(4) . . ?
C43 C42 H42 121.2 . . ?
C41 C42 H42 121.2 . . ?
F2 C43 C44 119.1(4) . . ?
F2 C43 C42 118.6(5) . . ?
C44 C43 C42 122.3(5) . . ?
C43 C44 C45 118.4(4) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 122.7(5) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C41 C46 C45 115.7(4) . . ?
C41 C46 C47 126.5(4) . . ?
C45 C46 C47 117.8(4) . . ?
C48 C47 C52 118.8(4) . . ?
C48 C47 C46 114.8(4) . . ?
C52 C47 C46 126.4(4) . . ?
C49 C48 C47 122.8(5) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 C49 C48 117.4(4) . . ?
C50 C49 H49 121.3 . . ?
C48 C49 H49 121.3 . . ?
F1 C50 C49 119.8(4) . . ?
F1 C50 C51 117.8(5) . . ?
C49 C50 C51 122.4(5) . . ?
C50 C51 C52 121.0(4) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 117.6(4) . . ?
C51 C52 Pt01 116.3(3) . . ?
C47 C52 Pt01 125.9(3) . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 C82 O83 108.8(6) . . ?
C81 C82 H82A 109.9 . . ?
O83 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
O83 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C84 O83 C82 111.4(6) . . ?
O83 C84 C85 109.5(5) . . ?
O83 C84 H84A 109.8 . . ?
C85 C84 H84A 109.8 . . ?
O83 C84 H84B 109.8 . . ?
C85 C84 H84B 109.8 . . ?
H84A C84 H84B 108.2 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
F93 C91 F94 107.7(3) . . ?
F93 C91 F92 107.4(4) . . ?
F94 C91 F92 106.9(3) . . ?
F93 C91 S95 111.0(3) . . ?
F94 C91 S95 111.5(3) . . ?
F92 C91 S95 112.2(3) . . ?
O98 S95 O97 115.5(2) . . ?
O98 S95 O96 115.1(2) . . ?
O97 S95 O96 114.8(2) . . ?
O98 S95 C91 102.7(2) . . ?
O97 S95 C91 103.6(2) . . ?
O96 S95 C91 102.71(19) . . ?
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
Pt01 C1 2.013(4) . ?
Pt01 C21 2.023(4) . ?
Pt01 C52 2.053(4) . ?
Pt01 N1 2.116(3) . ?
Pt01 N2 2.140(3) . ?
Pt01 I1 2.7460(3) . ?
I1 C41 2.090(4) . ?
C1 C2 1.397(5) . ?
C1 C6 1.409(5) . ?
N1 C31 1.347(5) . ?
N1 C27 1.355(5) . ?
C2 C3 1.399(6) . ?
C2 H2 0.9500 . ?
N2 C11 1.344(5) . ?
N2 C7 1.364(5) . ?
C3 C4 1.394(6) . ?
C3 C12 1.503(5) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.393(5) . ?
C21 C26 1.405(6) . ?
C22 C23 1.396(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(7) . ?
C23 C32 1.510(6) . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.470(6) . ?
C27 C28 1.397(6) . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.380(6) . ?
C41 C46 1.397(6) . ?
C42 C43 1.378(6) . ?
C42 H42 0.9500 . ?
C43 F2 1.357(6) . ?
C43 C44 1.369(7) . ?
F1 C50 1.361(6) . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.491(7) . ?
C47 C48 1.411(6) . ?
C47 C52 1.415(6) . ?
C48 C49 1.373(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(6) . ?
C51 C52 1.399(6) . ?
C51 H51 0.9500 . ?
C81 C82 1.517(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 O83 1.548(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O83 C84 1.543(9) . ?
C84 C85 1.557(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C91 F93 1.327(5) . ?
C91 F94 1.340(5) . ?
C91 F92 1.340(5) . ?
C91 S95 1.816(4) . ?
S95 O98 1.435(3) . ?
S95 O97 1.436(3) . ?
S95 O96 1.443(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 O96 0.95 2.34 3.291(5) 177.2 3_566 yes
C28 H28 O98 0.95 2.31 3.256(5) 176.1 4_575 yes
C44 H44 F92 0.95 2.48 3.278(5) 141.7 3_666 yes
