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#$Date: 2024-08-05 20:21:20 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133194.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_7133194
loop_
_publ_author_name
'Govindarajan, R.'
'Vardhanapu, Pavan K.'
'Fayzullin, Robert R.'
'Khaskin, Eugene'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Facile methyl group transfer from PtII to gallium and indium.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7216
_journal_page_last               7219
_journal_paper_doi               10.1039/d4cc02112f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C25 H36 Cl In N4 O P Pt, C H3 Cl3 In, C H2 Cl2'
_chemical_formula_sum            'C27 H41 Cl6 In2 N4 O P Pt'
_chemical_formula_weight         1106.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5845(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.88651(18)
_cell_length_b                   12.2296(2)
_cell_length_c                   35.1991(6)
_cell_measurement_reflns_used    28357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0460
_cell_measurement_theta_min      0.518
_cell_volume                     3817.90(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39366
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.342
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_recrystallization_method dichloromethane/pentane
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.016
_refine_diff_density_max         3.522
_refine_diff_density_min         -2.384
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0560
_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)+(0.0386P)²+23.9966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8077
_reflns_number_total             9748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02112f5.cif
_cod_data_source_block           rjk1606a
_cod_depositor_comments
'Adding full bibliography for 7133193--7133195.cif.'
_cod_original_cell_volume        3817.89(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133194
_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   0.497
_shelx_estimated_absorpt_t_max   0.919
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.88028(3) 0.81582(2) 0.34804(2) 0.01496(7) Uani 1 1 d . . . . .
In1 In 0.79708(5) 0.84529(4) 0.41620(2) 0.01418(10) Uani 1 1 d . . . . .
Cl1 Cl 0.89550(18) 1.00556(14) 0.45239(4) 0.0192(3) Uani 1 1 d . . . . .
P1 P 1.00379(19) 0.80402(15) 0.29472(5) 0.0166(3) Uani 1 1 d . . . . .
O1 O 1.1585(5) 0.7323(4) 0.30904(13) 0.0203(10) Uani 1 1 d . . . . .
N2 N 0.7676(6) 0.7518(5) 0.47455(15) 0.0144(11) Uani 1 1 d . . . . .
N3 N 0.5521(6) 0.8764(5) 0.43624(15) 0.0153(11) Uani 1 1 d . . . . .
N11 N 1.0118(6) 0.7280(5) 0.43372(15) 0.0151(11) Uani 1 1 d . . . . .
N12 N 1.0799(6) 0.7299(5) 0.37057(15) 0.0160(11) Uani 1 1 d . . . . .
C1 C 0.6849(8) 0.8925(7) 0.32633(19) 0.0241(16) Uani 1 1 d . . . . .
H1A H 0.693975 0.909134 0.299340 0.036 Uiso 1 1 calc R U . . .
H1B H 0.670113 0.960464 0.340350 0.036 Uiso 1 1 calc R U . . .
H1C H 0.598469 0.843974 0.329064 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9153(7) 0.7372(6) 0.49561(17) 0.0170(13) Uani 1 1 d . . . . .
H11A H 0.904981 0.684639 0.516677 0.020 Uiso 1 1 calc R U . . .
H11B H 0.949234 0.807971 0.506805 0.020 Uiso 1 1 calc R U . . .
C12 C 1.0313(7) 0.6956(5) 0.46970(18) 0.0150(12) Uani 1 1 d . . . . .
C13 C 1.1526(7) 0.6305(6) 0.48294(18) 0.0182(14) Uani 1 1 d . . . . .
H13 H 1.161911 0.606530 0.508648 0.022 Uiso 1 1 calc R U . . .
C14 C 1.2589(7) 0.6018(6) 0.45762(19) 0.0191(14) Uani 1 1 d . . . . .
H14 H 1.344921 0.560372 0.466116 0.023 Uiso 1 1 calc R U . . .
C15 C 1.2392(7) 0.6343(6) 0.41900(18) 0.0180(13) Uani 1 1 d . . . . .
C16 C 1.3410(8) 0.6059(6) 0.39137(19) 0.0215(15) Uani 1 1 d . . . . .
H16 H 1.428274 0.563688 0.398170 0.026 Uiso 1 1 calc R U . . .
C17 C 1.3120(8) 0.6400(6) 0.3549(2) 0.0224(15) Uani 1 1 d . . . . .
H17 H 1.378562 0.622124 0.335723 0.027 Uiso 1 1 calc R U . . .
C18 C 1.1802(7) 0.7028(5) 0.34605(19) 0.0174(13) Uani 1 1 d . . . . .
C19 C 1.1103(7) 0.6967(5) 0.40800(18) 0.0153(13) Uani 1 1 d . . . . .
C21 C 0.6981(8) 0.6431(6) 0.4656(2) 0.0194(14) Uani 1 1 d . . . . .
H21A H 0.603754 0.653222 0.450043 0.029 Uiso 1 1 calc R U . . .
H21B H 0.677087 0.605746 0.489326 0.029 Uiso 1 1 calc R U . . .
H21C H 0.767764 0.598762 0.451525 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6667(7) 0.8175(6) 0.49752(18) 0.0173(13) Uani 1 1 d . . . . .
H31A H 0.722534 0.881207 0.508524 0.021 Uiso 1 1 calc R U . . .
H31B H 0.632716 0.772534 0.518757 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5308(7) 0.8568(6) 0.47312(19) 0.0168(13) Uani 1 1 d . . . . .
C33 C 0.3919(7) 0.8747(6) 0.48820(19) 0.0182(14) Uani 1 1 d . . . . .
H33 H 0.378873 0.861149 0.514367 0.022 Uiso 1 1 calc R U . . .
C34 C 0.2727(8) 0.9126(6) 0.4645(2) 0.0195(14) Uani 1 1 d . . . . .
H34 H 0.176643 0.924873 0.474081 0.023 Uiso 1 1 calc R U . . .
C35 C 0.2957(8) 0.9324(6) 0.4267(2) 0.0208(14) Uani 1 1 d . . . . .
H35 H 0.215689 0.958530 0.409939 0.025 Uiso 1 1 calc R U . . .
C36 C 0.4370(7) 0.9136(6) 0.4134(2) 0.0198(14) Uani 1 1 d . . . . .
H36 H 0.452681 0.927392 0.387399 0.024 Uiso 1 1 calc R U . . .
C41 C 0.9313(8) 0.7119(6) 0.25548(18) 0.0212(15) Uani 1 1 d . . . . .
C42 C 0.9020(10) 0.6031(6) 0.2751(2) 0.0299(17) Uani 1 1 d . . . . .
H42A H 0.997590 0.572830 0.285719 0.045 Uiso 1 1 calc R U . . .
H42B H 0.855374 0.551785 0.256465 0.045 Uiso 1 1 calc R U . . .
H42C H 0.834071 0.615034 0.295567 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0402(9) 0.6939(7) 0.2239(2) 0.0300(17) Uani 1 1 d . . . . .
H43A H 1.047826 0.761297 0.209101 0.045 Uiso 1 1 calc R U . . .
H43B H 1.002444 0.634692 0.207191 0.045 Uiso 1 1 calc R U . . .
H43C H 1.139975 0.674360 0.235367 0.045 Uiso 1 1 calc R U . . .
C44 C 0.7802(9) 0.7593(7) 0.2385(2) 0.0274(16) Uani 1 1 d . . . . .
H44A H 0.712520 0.772299 0.258922 0.041 Uiso 1 1 calc R U . . .
H44B H 0.733362 0.707250 0.220152 0.041 Uiso 1 1 calc R U . . .
H44C H 0.799157 0.828463 0.225508 0.041 Uiso 1 1 calc R U . . .
C51 C 1.0980(8) 0.9320(6) 0.2802(2) 0.0237(15) Uani 1 1 d . . . . .
C52 C 1.1760(9) 0.9780(7) 0.3171(2) 0.0299(17) Uani 1 1 d . . . . .
H52A H 1.209457 1.053096 0.312694 0.045 Uiso 1 1 calc R U . . .
H52B H 1.263433 0.932523 0.324824 0.045 Uiso 1 1 calc R U . . .
H52C H 1.104882 0.977792 0.337278 0.045 Uiso 1 1 calc R U . . .
C53 C 0.9771(10) 1.0124(7) 0.2655(2) 0.038(2) Uani 1 1 d . . . . .
H53A H 0.900294 1.019210 0.284139 0.056 Uiso 1 1 calc R U . . .
H53B H 0.930034 0.985672 0.241305 0.056 Uiso 1 1 calc R U . . .
H53C H 1.023067 1.083981 0.261506 0.056 Uiso 1 1 calc R U . . .
C54 C 1.2156(10) 0.9163(8) 0.2507(2) 0.038(2) Uani 1 1 d . . . . .
H54A H 1.273350 0.984034 0.248419 0.057 Uiso 1 1 calc R U . . .
H54B H 1.164835 0.898107 0.226013 0.057 Uiso 1 1 calc R U . . .
H54C H 1.284101 0.856789 0.258846 0.057 Uiso 1 1 calc R U . . .
In2 In 0.78444(6) 0.84557(4) 0.10859(2) 0.02215(12) Uani 1 1 d . . . . .
Cl2 Cl 0.8889(3) 0.96257(19) 0.15811(6) 0.0407(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5606(2) 0.93754(18) 0.08276(6) 0.0351(5) Uani 1 1 d . . . . .
Cl4 Cl 0.95231(19) 0.88266(15) 0.05717(5) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.7801(14) 0.6774(8) 0.1239(3) 0.053(3) Uani 1 1 d . . . . .
H2A H 0.883397 0.651609 0.129704 0.080 Uiso 1 1 calc R U . . .
H2B H 0.733671 0.634944 0.102637 0.080 Uiso 1 1 calc R U . . .
H2C H 0.721371 0.668273 0.146299 0.080 Uiso 1 1 calc R U . . .
Cl5 Cl 0.4145(4) 0.8103(3) 0.17222(8) 0.0658(8) Uani 1 1 d D U . . .
C3 C 0.2809(13) 0.8183(9) 0.1338(2) 0.066(3) Uani 1 1 d D U . . .
H3AA H 0.191347 0.857676 0.142106 0.079 Uiso 0.55(3) 1 calc R U P A 1
H3AB H 0.323587 0.862304 0.113432 0.079 Uiso 0.55(3) 1 calc R U P A 1
H3BC H 0.296434 0.885791 0.118983 0.079 Uiso 0.45(3) 1 calc R U P A 2
H3BD H 0.177982 0.820115 0.143022 0.079 Uiso 0.45(3) 1 calc R U P A 2
Cl6 Cl 0.2229(18) 0.6928(5) 0.1147(4) 0.084(4) Uani 0.55(3) 1 d D U P A 1
Cl7 Cl 0.303(3) 0.7030(8) 0.1051(3) 0.109(4) Uani 0.45(3) 1 d D U P A 2
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'
In In -0.7276 1.3100 '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
C1 Pt1 N12 177.8(3) . . ?
C1 Pt1 P1 99.39(19) . . ?
N12 Pt1 P1 80.93(15) . . ?
C1 Pt1 In1 89.86(19) . . ?
N12 Pt1 In1 90.18(14) . . ?
P1 Pt1 In1 166.75(5) . . ?
N3 In1 N2 70.50(18) . . ?
N3 In1 N11 137.89(18) . . ?
N2 In1 N11 68.00(17) . . ?
N3 In1 Cl1 91.21(14) . . ?
N2 In1 Cl1 89.46(14) . . ?
N11 In1 Cl1 95.17(14) . . ?
N3 In1 Pt1 128.59(13) . . ?
N2 In1 Pt1 142.11(13) . . ?
N11 In1 Pt1 83.55(12) . . ?
Cl1 In1 Pt1 118.56(4) . . ?
O1 P1 C51 98.5(3) . . ?
O1 P1 C41 98.3(3) . . ?
C51 P1 C41 116.4(3) . . ?
O1 P1 Pt1 102.53(17) . . ?
C51 P1 Pt1 115.4(2) . . ?
C41 P1 Pt1 119.7(2) . . ?
C18 O1 P1 119.5(4) . . ?
C11 N2 C31 109.9(5) . . ?
C11 N2 C21 110.0(5) . . ?
C31 N2 C21 110.0(5) . . ?
C11 N2 In1 110.4(4) . . ?
C31 N2 In1 108.3(4) . . ?
C21 N2 In1 108.2(4) . . ?
C36 N3 C32 119.4(6) . . ?
C36 N3 In1 124.0(4) . . ?
C32 N3 In1 116.6(4) . . ?
C12 N11 C19 120.2(6) . . ?
C12 N11 In1 118.1(4) . . ?
C19 N11 In1 121.8(4) . . ?
C18 N12 C19 116.6(6) . . ?
C18 N12 Pt1 116.9(4) . . ?
C19 N12 Pt1 126.5(4) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C11 C12 110.9(5) . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 122.7(6) . . ?
N11 C12 C11 115.0(6) . . ?
C13 C12 C11 122.2(6) . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C19 C15 C16 119.2(6) . . ?
C19 C15 C14 117.7(6) . . ?
C16 C15 C14 123.1(6) . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N12 C18 O1 120.0(6) . . ?
N12 C18 C17 125.0(6) . . ?
O1 C18 C17 114.9(6) . . ?
N11 C19 N12 117.2(6) . . ?
N11 C19 C15 121.2(6) . . ?
N12 C19 C15 121.7(6) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 110.5(5) . . ?
N2 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N3 C32 C33 121.5(6) . . ?
N3 C32 C31 116.6(5) . . ?
C33 C32 C31 121.9(6) . . ?
C34 C33 C32 119.0(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.2(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N3 C36 C35 121.9(6) . . ?
N3 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C42 C41 C43 109.6(6) . . ?
C42 C41 C44 109.4(6) . . ?
C43 C41 C44 110.1(6) . . ?
C42 C41 P1 104.6(5) . . ?
C43 C41 P1 114.7(5) . . ?
C44 C41 P1 108.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C51 C54 110.4(7) . . ?
C53 C51 C52 108.8(7) . . ?
C54 C51 C52 109.1(7) . . ?
C53 C51 P1 108.4(5) . . ?
C54 C51 P1 114.8(5) . . ?
C52 C51 P1 105.1(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 In2 Cl2 113.9(3) . . ?
C2 In2 Cl3 121.2(3) . . ?
Cl2 In2 Cl3 105.56(9) . . ?
C2 In2 Cl4 112.7(3) . . ?
Cl2 In2 Cl4 101.54(7) . . ?
Cl3 In2 Cl4 99.24(6) . . ?
In2 C2 H2A 109.5 . . ?
In2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
In2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl6 C3 Cl5 114.8(8) . . ?
Cl5 C3 Cl7 107.9(8) . . ?
Cl6 C3 H3AA 108.6 . . ?
Cl5 C3 H3AA 108.6 . . ?
Cl6 C3 H3AB 108.6 . . ?
Cl5 C3 H3AB 108.6 . . ?
H3AA C3 H3AB 107.5 . . ?
Cl5 C3 H3BC 110.1 . . ?
Cl7 C3 H3BC 110.1 . . ?
Cl5 C3 H3BD 110.1 . . ?
Cl7 C3 H3BD 110.1 . . ?
H3BC C3 H3BD 108.4 . . ?
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 C1 2.076(7) . ?
Pt1 N12 2.169(5) . ?
Pt1 P1 2.2374(16) . ?
Pt1 In1 2.5794(5) . ?
In1 N3 2.361(5) . ?
In1 N2 2.380(5) . ?
In1 N11 2.435(5) . ?
In1 Cl1 2.4679(17) . ?
P1 O1 1.681(5) . ?
P1 C51 1.862(8) . ?
P1 C41 1.866(7) . ?
O1 C18 1.354(8) . ?
N2 C11 1.478(8) . ?
N2 C31 1.481(8) . ?
N2 C21 1.492(9) . ?
N3 C36 1.340(9) . ?
N3 C32 1.345(8) . ?
N11 C12 1.328(8) . ?
N11 C19 1.354(8) . ?
N12 C18 1.321(8) . ?
N12 C19 1.389(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.507(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.397(9) . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(9) . ?
C14 H14 0.9500 . ?
C15 C19 1.410(9) . ?
C15 C16 1.413(9) . ?
C16 C17 1.359(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(10) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.515(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.391(9) . ?
C33 C34 1.388(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.528(10) . ?
C41 C43 1.534(10) . ?
C41 C44 1.549(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C53 1.523(11) . ?
C51 C54 1.530(10) . ?
C51 C52 1.541(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
In2 C2 2.126(9) . ?
In2 Cl2 2.397(2) . ?
In2 Cl3 2.413(2) . ?
In2 Cl4 2.4585(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl5 C3 1.746(8) . ?
C3 Cl6 1.740(8) . ?
C3 Cl7 1.751(8) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 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
C51 P1 O1 C18 116.0(5) . . . . ?
C41 P1 O1 C18 -125.6(5) . . . . ?
Pt1 P1 O1 C18 -2.6(5) . . . . ?
C31 N2 C11 C12 -166.0(5) . . . . ?
C21 N2 C11 C12 72.7(7) . . . . ?
In1 N2 C11 C12 -46.6(6) . . . . ?
C19 N11 C12 C13 1.0(10) . . . . ?
In1 N11 C12 C13 -178.4(5) . . . . ?
C19 N11 C12 C11 179.2(6) . . . . ?
In1 N11 C12 C11 -0.3(7) . . . . ?
N2 C11 C12 N11 31.2(8) . . . . ?
N2 C11 C12 C13 -150.7(6) . . . . ?
N11 C12 C13 C14 2.1(10) . . . . ?
C11 C12 C13 C14 -176.0(6) . . . . ?
C12 C13 C14 C15 -2.9(10) . . . . ?
C13 C14 C15 C19 0.7(10) . . . . ?
C13 C14 C15 C16 -178.5(7) . . . . ?
C19 C15 C16 C17 0.2(11) . . . . ?
C14 C15 C16 C17 179.4(7) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C19 N12 C18 O1 -179.9(6) . . . . ?
Pt1 N12 C18 O1 2.4(8) . . . . ?
C19 N12 C18 C17 2.3(10) . . . . ?
Pt1 N12 C18 C17 -175.3(6) . . . . ?
P1 O1 C18 N12 0.3(9) . . . . ?
P1 O1 C18 C17 178.3(5) . . . . ?
C16 C17 C18 N12 -1.3(11) . . . . ?
C16 C17 C18 O1 -179.2(7) . . . . ?
C12 N11 C19 N12 177.5(6) . . . . ?
In1 N11 C19 N12 -3.1(8) . . . . ?
C12 N11 C19 C15 -3.3(10) . . . . ?
In1 N11 C19 C15 176.1(5) . . . . ?
C18 N12 C19 N11 177.2(6) . . . . ?
Pt1 N12 C19 N11 -5.4(9) . . . . ?
C18 N12 C19 C15 -2.0(10) . . . . ?
Pt1 N12 C19 C15 175.4(5) . . . . ?
C16 C15 C19 N11 -178.3(6) . . . . ?
C14 C15 C19 N11 2.5(10) . . . . ?
C16 C15 C19 N12 0.8(10) . . . . ?
C14 C15 C19 N12 -178.4(6) . . . . ?
C11 N2 C31 C32 166.1(5) . . . . ?
C21 N2 C31 C32 -72.7(7) . . . . ?
In1 N2 C31 C32 45.4(6) . . . . ?
C36 N3 C32 C33 -0.4(10) . . . . ?
In1 N3 C32 C33 178.5(5) . . . . ?
C36 N3 C32 C31 -178.6(6) . . . . ?
In1 N3 C32 C31 0.3(8) . . . . ?
N2 C31 C32 N3 -31.5(8) . . . . ?
N2 C31 C32 C33 150.3(6) . . . . ?
N3 C32 C33 C34 0.7(10) . . . . ?
C31 C32 C33 C34 178.8(6) . . . . ?
C32 C33 C34 C35 -0.5(10) . . . . ?
C33 C34 C35 C36 0.1(10) . . . . ?
C32 N3 C36 C35 0.0(10) . . . . ?
In1 N3 C36 C35 -178.9(5) . . . . ?
C34 C35 C36 N3 0.2(11) . . . . ?
O1 P1 C41 C42 60.9(5) . . . . ?
C51 P1 C41 C42 164.7(5) . . . . ?
Pt1 P1 C41 C42 -48.8(6) . . . . ?
O1 P1 C41 C43 -59.3(6) . . . . ?
C51 P1 C41 C43 44.6(7) . . . . ?
Pt1 P1 C41 C43 -168.9(5) . . . . ?
O1 P1 C41 C44 177.4(5) . . . . ?
C51 P1 C41 C44 -78.8(6) . . . . ?
Pt1 P1 C41 C44 67.8(5) . . . . ?
O1 P1 C51 C53 179.7(5) . . . . ?
C41 P1 C51 C53 76.0(6) . . . . ?
Pt1 P1 C51 C53 -72.0(5) . . . . ?
O1 P1 C51 C54 55.8(6) . . . . ?
C41 P1 C51 C54 -47.9(7) . . . . ?
Pt1 P1 C51 C54 164.1(5) . . . . ?
O1 P1 C51 C52 -64.1(5) . . . . ?
C41 P1 C51 C52 -167.8(5) . . . . ?
Pt1 P1 C51 C52 44.2(6) . . . . ?
