#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716863.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_7716863
loop_
_publ_author_name
'Reigosa-Chamorro, Francisco'
'Cordeiro, Sandra'
'Pereira, M. Teresa'
'Filipe, Beatriz'
'Baptista, Pedro V.'
'Fernandes, Alexandra R.'
'Vila, José M'
_publ_section_title
;
 Effect of mono- and dinuclear thiosemicarbazone platinacycles in the
 proliferation of a colorectal carcinoma cell line.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17803
_journal_page_last               17818
_journal_paper_doi               10.1039/d4dt01490a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C31 H32 B Cl7 N3 O2 P Pt S'
_chemical_formula_weight         995.67
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.523(3)
_cell_angle_beta                 102.812(4)
_cell_angle_gamma                93.106(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9176(10)
_cell_length_b                   13.5362(11)
_cell_length_c                   13.8789(12)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.578
_cell_measurement_theta_min      2.522
_cell_volume                     1866.6(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.630
_diffrn_reflns_theta_min         2.522
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.393
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.557
_refine_diff_density_min         -3.099
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.0048(3)
_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   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0618
_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)+(0.0304P)²+30.4585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9441
_reflns_number_total             11479
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01490a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 7716863--7716864.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H64 B2 Cl14 N6 O4 P2 Pt2 S2'
_cod_original_formula_weight         1991.35
_cod_original_formula_units_Z            1
_cod_database_code               7716863
_shelx_shelxl_version_number     2019/3
_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   0.749
_shelx_estimated_absorpt_t_max   0.880
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 0.33292(2) 0.17585(2) 0.42377(2) 0.01627(8) Uani 1 1 d . . . . .
S1 S 0.35721(17) 0.27873(13) 0.32008(13) 0.0204(3) Uani 1 1 d . . . . .
P1 P 0.30326(16) 0.30605(13) 0.56133(13) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.3587(6) 0.0492(4) 0.7999(4) 0.0277(11) Uani 1 1 d . . . . .
H1 H 0.352777 0.037138 0.854339 0.042 Uiso 1 1 calc R U . . .
O2 O 0.3142(6) -0.1397(4) 0.7251(4) 0.0281(11) Uani 1 1 d . . . . .
H2 H 0.307516 -0.131548 0.786393 0.042 Uiso 1 1 calc R U . . .
N1 N 0.3578(5) 0.0558(4) 0.2978(4) 0.0148(10) Uani 1 1 d . . . . .
N3 N 0.4052(6) 0.1944(5) 0.1314(5) 0.0252(13) Uani 1 1 d . . . . .
H3 H 0.421063 0.140554 0.081178 0.030 Uiso 1 1 calc R U . . .
N2 N 0.3784(6) 0.0783(5) 0.2133(5) 0.0210(11) Uani 1 1 d . . . . .
C1 C 0.3399(6) -0.0413(5) 0.4026(5) 0.0162(11) Uani 1 1 d . . . . .
C2 C 0.3457(6) -0.1354(5) 0.4237(5) 0.0186(12) Uani 1 1 d . . . . .
H2B H 0.352513 -0.199267 0.370470 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3412(6) -0.1343(5) 0.5231(5) 0.0199(12) Uani 1 1 d . . . . .
H3A H 0.343770 -0.198357 0.536984 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3332(6) -0.0415(5) 0.6031(5) 0.0189(12) Uani 1 1 d . . . . .
C5 C 0.3280(6) 0.0530(5) 0.5799(5) 0.0185(12) Uani 1 1 d . . . . .
H5 H 0.322954 0.116927 0.633788 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3301(6) 0.0547(5) 0.4798(5) 0.0147(11) Uani 1 1 d . . . . .
C7 C 0.3521(6) -0.0385(5) 0.3008(5) 0.0175(12) Uani 1 1 d . . . . .
C8 C 0.3606(7) -0.1354(6) 0.2117(6) 0.0236(14) Uani 1 1 d . . . . .
H8A H 0.338061 -0.122289 0.145071 0.035 Uiso 1 1 calc R U . . .
H8B H 0.301805 -0.194815 0.207818 0.035 Uiso 1 1 calc R U . . .
H8C H 0.447361 -0.152708 0.223724 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3817(7) 0.1776(5) 0.2149(5) 0.0209(13) Uani 1 1 d . . . . .
C10 C 0.4063(8) 0.2968(6) 0.1181(6) 0.0284(16) Uani 1 1 d . . . . .
H10A H 0.461717 0.351573 0.182326 0.034 Uiso 1 1 calc R U . . .
H10B H 0.319458 0.316137 0.109194 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4535(9) 0.2938(6) 0.0239(6) 0.0329(17) Uani 1 1 d . . . . .
H11A H 0.395151 0.243332 -0.040312 0.049 Uiso 1 1 calc R U . . .
H11B H 0.538029 0.271780 0.031313 0.049 Uiso 1 1 calc R U . . .
H11C H 0.458024 0.364425 0.018955 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1769(6) 0.2817(5) 0.6204(5) 0.0181(12) Uani 1 1 d . . . . .
C13 C 0.0895(6) 0.1898(6) 0.5709(6) 0.0223(13) Uani 1 1 d . . . . .
H13 H 0.101357 0.136128 0.510270 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0145(7) 0.1759(6) 0.6092(6) 0.0250(14) Uani 1 1 d . . . . .
H14 H -0.073689 0.112980 0.575044 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0318(7) 0.2548(7) 0.6982(6) 0.0288(16) Uani 1 1 d . . . . .
H15 H -0.101909 0.245188 0.725787 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0535(7) 0.3471(6) 0.7461(6) 0.0278(15) Uani 1 1 d . . . . .
H16 H 0.040603 0.401273 0.805891 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1571(7) 0.3614(6) 0.7080(6) 0.0239(14) Uani 1 1 d . . . . .
H17 H 0.214760 0.425275 0.741274 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4503(6) 0.3581(5) 0.6666(5) 0.0175(12) Uani 1 1 d . . . . .
C19 C 0.4652(7) 0.3583(6) 0.7689(6) 0.0238(14) Uani 1 1 d . . . . .
H19 H 0.396355 0.330593 0.788184 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5814(7) 0.3994(6) 0.8428(6) 0.0260(15) Uani 1 1 d . . . . .
H20 H 0.592242 0.398564 0.912355 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6813(8) 0.4415(6) 0.8158(6) 0.0275(15) Uani 1 1 d . . . . .
H21 H 0.759607 0.470962 0.867277 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6675(7) 0.4410(6) 0.7139(6) 0.0259(14) Uani 1 1 d . . . . .
H22 H 0.736580 0.469330 0.695269 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5522(7) 0.3989(6) 0.6389(6) 0.0237(14) Uani 1 1 d . . . . .
H23 H 0.542749 0.397805 0.568821 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2555(7) 0.4217(5) 0.5311(5) 0.0197(12) Uani 1 1 d . . . . .
C25 C 0.3121(7) 0.5255(5) 0.5933(6) 0.0226(13) Uani 1 1 d . . . . .
H25 H 0.384162 0.537511 0.650800 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2645(8) 0.6106(6) 0.5721(6) 0.0273(15) Uani 1 1 d . . . . .
H26 H 0.304058 0.680699 0.614627 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1589(8) 0.5937(6) 0.4887(6) 0.0273(15) Uani 1 1 d . . . . .
H27 H 0.125148 0.652278 0.475003 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1029(7) 0.4925(6) 0.4259(6) 0.0264(15) Uani 1 1 d . . . . .
H28 H 0.031468 0.481236 0.368137 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1503(7) 0.4065(6) 0.4466(6) 0.0242(14) Uani 1 1 d . . . . .
H29 H 0.110862 0.336719 0.402967 0.029 Uiso 1 1 calc R U . . .
B1 B 0.3333(8) -0.0432(6) 0.7162(6) 0.0212(14) Uani 1 1 d . . . . .
Cl1 Cl 0.0931(2) -0.0295(2) 0.09962(19) 0.0430(5) Uani 1 1 d . . . . .
Cl2 Cl -0.0165(2) 0.0423(2) 0.27848(18) 0.0495(6) Uani 1 1 d . . . . .
Cl3 Cl -0.1190(2) -0.1589(2) 0.1090(2) 0.0460(5) Uani 1 1 d . . . . .
C30 C -0.0476(8) -0.0279(7) 0.1418(6) 0.0335(17) Uani 1 1 d . . . . .
H30 H -0.107286 0.008438 0.103873 0.040 Uiso 1 1 calc R U . . .
Cl4 Cl 0.0505(2) 0.2765(2) 0.15950(18) 0.0449(5) Uani 1 1 d . . . . .
Cl5 Cl -0.1044(3) 0.3585(2) 0.0139(2) 0.0576(7) Uani 1 1 d . . . . .
Cl6 Cl -0.1868(2) 0.34323(19) 0.1937(2) 0.0489(6) Uani 1 1 d . . . . .
C31 C -0.1045(8) 0.2858(7) 0.0977(7) 0.0345(18) Uani 1 1 d . . . . .
H31 H -0.148869 0.212588 0.053858 0.041 Uiso 1 1 calc R U . . .
Cl7 Cl 0.33050(17) -0.06012(14) -0.02870(13) 0.0235(3) Uani 1 1 d . . . . .
H2A H 0.374(7) 0.035(6) 0.160(6) 0.014(19) Uiso 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'
B B 0.0013 0.0007 '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'
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'
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 C6 79.9(2) . . ?
N1 Pt1 P1 179.24(17) . . ?
C6 Pt1 P1 99.70(18) . . ?
N1 Pt1 S1 83.43(16) . . ?
C6 Pt1 S1 163.03(18) . . ?
P1 Pt1 S1 96.98(6) . . ?
C9 S1 Pt1 96.5(2) . . ?
C12 P1 C24 99.4(3) . . ?
C12 P1 C18 108.2(3) . . ?
C24 P1 C18 104.0(3) . . ?
C12 P1 Pt1 118.4(2) . . ?
C24 P1 Pt1 113.9(2) . . ?
C18 P1 Pt1 111.4(2) . . ?
B1 O1 H1 109.5 . . ?
B1 O2 H2 109.5 . . ?
C7 N1 N2 122.9(5) . . ?
C7 N1 Pt1 118.5(4) . . ?
N2 N1 Pt1 118.6(4) . . ?
C9 N3 C10 123.8(6) . . ?
C9 N3 H3 118.1 . . ?
C10 N3 H3 118.1 . . ?
C9 N2 N1 119.8(6) . . ?
C9 N2 H2A 116(6) . . ?
N1 N2 H2A 123(6) . . ?
C2 C1 C6 121.8(6) . . ?
C2 C1 C7 120.5(6) . . ?
C6 C1 C7 117.6(5) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 121.6(6) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 118.1(6) . . ?
C3 C4 B1 119.8(6) . . ?
C5 C4 B1 122.1(6) . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.3(5) . . ?
C5 C6 Pt1 131.6(5) . . ?
C1 C6 Pt1 110.9(4) . . ?
N1 C7 C1 112.8(6) . . ?
N1 C7 C8 124.5(6) . . ?
C1 C7 C8 122.7(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N2 116.7(6) . . ?
N3 C9 S1 121.7(5) . . ?
N2 C9 S1 121.6(5) . . ?
N3 C10 C11 111.0(6) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.3(6) . . ?
C13 C12 P1 120.3(5) . . ?
C17 C12 P1 119.8(5) . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 119.9(7) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C19 C18 C23 119.8(6) . . ?
C19 C18 P1 124.3(5) . . ?
C23 C18 P1 115.9(5) . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.3(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C29 C24 C25 118.3(6) . . ?
C29 C24 P1 118.1(5) . . ?
C25 C24 P1 123.4(5) . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.9(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
O1 B1 O2 123.2(7) . . ?
O1 B1 C4 119.4(6) . . ?
O2 B1 C4 117.3(6) . . ?
Cl2 C30 Cl1 110.7(5) . . ?
Cl2 C30 Cl3 111.0(5) . . ?
Cl1 C30 Cl3 109.6(5) . . ?
Cl2 C30 H30 108.5 . . ?
Cl1 C30 H30 108.5 . . ?
Cl3 C30 H30 108.5 . . ?
Cl4 C31 Cl5 111.0(5) . . ?
Cl4 C31 Cl6 109.9(5) . . ?
Cl5 C31 Cl6 110.9(5) . . ?
Cl4 C31 H31 108.3 . . ?
Cl5 C31 H31 108.3 . . ?
Cl6 C31 H31 108.3 . . ?
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 N1 2.033(5) . ?
Pt1 C6 2.037(6) . ?
Pt1 P1 2.2232(17) . ?
Pt1 S1 2.3557(17) . ?
S1 C9 1.719(7) . ?
P1 C12 1.821(7) . ?
P1 C24 1.825(7) . ?
P1 C18 1.832(7) . ?
O1 B1 1.356(9) . ?
O1 H1 0.8400 . ?
O2 B1 1.362(9) . ?
O2 H2 0.8400 . ?
N1 C7 1.289(8) . ?
N1 N2 1.367(8) . ?
N3 C9 1.327(9) . ?
N3 C10 1.458(9) . ?
N3 H3 0.8800 . ?
N2 C9 1.336(9) . ?
N2 H2A 0.77(8) . ?
C1 C2 1.401(9) . ?
C1 C6 1.409(8) . ?
C1 C7 1.460(9) . ?
C2 C3 1.386(9) . ?
C2 H2B 0.9500 . ?
C3 C4 1.393(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.420(9) . ?
C4 B1 1.578(10) . ?
C5 C6 1.402(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.496(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.498(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(10) . ?
C12 C17 1.398(10) . ?
C13 C14 1.385(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.392(9) . ?
C18 C23 1.398(9) . ?
C19 C20 1.392(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.397(10) . ?
C24 C25 1.400(9) . ?
C25 C26 1.382(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Cl1 C30 1.759(8) . ?
Cl2 C30 1.758(9) . ?
Cl3 C30 1.764(9) . ?
C30 H30 1.0000 . ?
Cl4 C31 1.752(8) . ?
Cl5 C31 1.758(9) . ?
Cl6 C31 1.761(9) . ?
C31 H31 1.0000 . ?
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
C7 N1 N2 C9 179.2(6) . . . . ?
Pt1 N1 N2 C9 -0.1(8) . . . . ?
C6 C1 C2 C3 0.2(10) . . . . ?
C7 C1 C2 C3 176.3(6) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C2 C3 C4 B1 -177.8(6) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
B1 C4 C5 C6 178.9(6) . . . . ?
C4 C5 C6 C1 -1.1(9) . . . . ?
C4 C5 C6 Pt1 -176.5(5) . . . . ?
C2 C1 C6 C5 0.9(9) . . . . ?
C7 C1 C6 C5 -175.3(6) . . . . ?
C2 C1 C6 Pt1 177.2(5) . . . . ?
C7 C1 C6 Pt1 1.0(7) . . . . ?
N2 N1 C7 C1 175.2(6) . . . . ?
Pt1 N1 C7 C1 -5.5(7) . . . . ?
N2 N1 C7 C8 -3.2(10) . . . . ?
Pt1 N1 C7 C8 176.1(5) . . . . ?
C2 C1 C7 N1 -173.3(6) . . . . ?
C6 C1 C7 N1 2.9(8) . . . . ?
C2 C1 C7 C8 5.1(10) . . . . ?
C6 C1 C7 C8 -178.7(6) . . . . ?
C10 N3 C9 N2 177.1(7) . . . . ?
C10 N3 C9 S1 -3.2(10) . . . . ?
N1 N2 C9 N3 178.4(6) . . . . ?
N1 N2 C9 S1 -1.4(9) . . . . ?
Pt1 S1 C9 N3 -178.0(6) . . . . ?
Pt1 S1 C9 N2 1.8(6) . . . . ?
C9 N3 C10 C11 172.1(7) . . . . ?
C24 P1 C12 C13 114.3(6) . . . . ?
C18 P1 C12 C13 -137.5(5) . . . . ?
Pt1 P1 C12 C13 -9.5(6) . . . . ?
C24 P1 C12 C17 -57.2(6) . . . . ?
C18 P1 C12 C17 51.1(6) . . . . ?
Pt1 P1 C12 C17 179.0(5) . . . . ?
C17 C12 C13 C14 -1.6(10) . . . . ?
P1 C12 C13 C14 -173.1(5) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
C13 C14 C15 C16 1.3(11) . . . . ?
C14 C15 C16 C17 -1.2(11) . . . . ?
C15 C16 C17 C12 -0.4(11) . . . . ?
C13 C12 C17 C16 1.8(10) . . . . ?
P1 C12 C17 C16 173.3(6) . . . . ?
C12 P1 C18 C19 11.4(7) . . . . ?
C24 P1 C18 C19 116.4(6) . . . . ?
Pt1 P1 C18 C19 -120.5(6) . . . . ?
C12 P1 C18 C23 -169.1(5) . . . . ?
C24 P1 C18 C23 -64.1(6) . . . . ?
Pt1 P1 C18 C23 59.1(5) . . . . ?
C23 C18 C19 C20 0.1(10) . . . . ?
P1 C18 C19 C20 179.7(5) . . . . ?
C18 C19 C20 C21 1.1(11) . . . . ?
C19 C20 C21 C22 -1.5(11) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C21 C22 C23 C18 0.6(11) . . . . ?
C19 C18 C23 C22 -1.0(10) . . . . ?
P1 C18 C23 C22 179.4(6) . . . . ?
C12 P1 C24 C29 -73.6(6) . . . . ?
C18 P1 C24 C29 174.8(6) . . . . ?
Pt1 P1 C24 C29 53.4(6) . . . . ?
C12 P1 C24 C25 101.0(6) . . . . ?
C18 P1 C24 C25 -10.6(7) . . . . ?
Pt1 P1 C24 C25 -132.0(6) . . . . ?
C29 C24 C25 C26 0.5(11) . . . . ?
P1 C24 C25 C26 -174.1(6) . . . . ?
C24 C25 C26 C27 0.4(11) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C26 C27 C28 C29 1.1(11) . . . . ?
C27 C28 C29 C24 -0.2(11) . . . . ?
C25 C24 C29 C28 -0.6(11) . . . . ?
P1 C24 C29 C28 174.3(6) . . . . ?
C3 C4 B1 O1 162.9(7) . . . . ?
C5 C4 B1 O1 -15.6(10) . . . . ?
C3 C4 B1 O2 -13.7(10) . . . . ?
C5 C4 B1 O2 167.8(6) . . . . ?
