#------------------------------------------------------------------------------
#$Date: 2022-11-11 02:00:07 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711742.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_7711742
loop_
_publ_author_name
'Ryan, Aisling L.'
'Northcote-Smith, Joshua'
'Mckeon, Aoife M.'
'Roe, Andrew'
'O’Dowd, Paul'
'Twamley, Brendan'
'Ní Chonghaile, Triona'
'Suntharalingam, Kogularamanan'
'Griffith, Darren Martin'
_publ_section_title
;
 A trans-Pt(II) hedgehog pathway inhibitor complex with cytotoxicity
 towards breast cancer stem cells and triple negative breast cancer cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02865D
_journal_year                    2022
_chemical_formula_moiety
'C29 H41 Cl2 N5 O Pt S, 0.15(C3 H6 O), 0.6(C2 H6 O S)'
_chemical_formula_sum            'C30.65 H45.5 Cl2 N5 O1.75 Pt S1.6'
_chemical_formula_weight         829.30
_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             2022-08-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.136(10)
_cell_angle_beta                 97.555(7)
_cell_angle_gamma                94.640(8)
_cell_formula_units_Z            2
_cell_length_a                   8.787(3)
_cell_length_b                   9.901(2)
_cell_length_c                   20.617(6)
_cell_measurement_reflns_used    674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.74
_cell_measurement_theta_min      2.98
_cell_volume                     1751.1(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.027
_diffrn_reflns_theta_min         2.455
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0088 before and 0.0000 after correction.
The Ratio of minimum to maximum transmission is 0.9966.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+4.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7427
_reflns_number_total             8428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02865d2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1751.2(8)
_cod_original_formula_sum        'C30.65 H45.50 Cl2 N5 O1.75 Pt S1.60'
_cod_database_code               7711742
_shelx_shelxl_version_number     2019/1
_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   0.674
_shelx_estimated_absorpt_t_min   0.529
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O3)
Uanis(C35) = Uanis(C37) = Uanis(C38) = Uanis(C36) = Uanis(C39)
3. Others
 Fixed Sof: O3(0.15) C37(0.15) H37A(0.15) H37B(0.15) H37C(0.15) C38(0.15)
 C39(0.15) H39C(0.15) H39B(0.15) H39A(0.15) S2(0.6) O2(0.6) C35(0.6) H35A(0.6)
 H35B(0.6) H35C(0.6) C36(0.6) H36A(0.6) H36B(0.6) H36C(0.6)
4.a Free rotating group:
 O3(C37,C38,C39), S2(O2,C35,C36)
4.b Ternary CH refined with riding coordinates:
 C7(H7)
4.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C23(H23A,H23B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C15(H15), C16(H16), C17(H17), C18(H18),
 C25(H25), C26(H26), C27(H27), C28(H28)
4.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C39(H39C,
 H39B,H39A), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id ARY12RS-1
_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 -0.01335(2) -0.00899(2) 0.64534(2) 0.01469(5) Uani 1 1 d . . . . .
Cl1 Cl 0.14328(12) -0.15232(11) 0.59478(5) 0.0288(2) Uani 1 1 d . . . . .
Cl2 Cl -0.15926(10) 0.13951(10) 0.69829(5) 0.02270(19) Uani 1 1 d . . . . .
S1 S -0.21709(11) -0.13221(10) 0.58360(5) 0.01915(19) Uani 1 1 d . . . . .
O1 O -0.2456(4) -0.2706(3) 0.59912(16) 0.0374(8) Uani 1 1 d . . . . .
N1 N 0.1791(3) 0.0909(3) 0.70606(14) 0.0136(6) Uani 1 1 d . . . . .
N8 N 0.5645(3) 0.3853(3) 0.87675(14) 0.0127(6) Uani 1 1 d . . . . .
N12 N 0.6382(3) 0.1574(3) 0.88080(14) 0.0128(6) Uani 1 1 d . . . . .
N20 N 0.9410(3) -0.1223(3) 0.84661(15) 0.0167(6) Uani 1 1 d . . . . .
N30 N 0.3443(4) 0.5334(4) 0.71072(16) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.1819(4) 0.1067(4) 0.77218(17) 0.0146(7) Uani 1 1 d . . . . .
H2 H 0.090780 0.081452 0.789683 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3140(4) 0.1586(4) 0.81495(16) 0.0130(7) Uani 1 1 d . . . . .
H3 H 0.313965 0.166710 0.861413 0.016 Uiso 1 1 calc R U . . .
C4 C 0.4476(4) 0.1992(3) 0.79024(17) 0.0129(7) Uani 1 1 d . . . . .
C5 C 0.4422(4) 0.1846(4) 0.72236(17) 0.0154(7) Uani 1 1 d . . . . .
H5 H 0.530583 0.212765 0.703681 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3074(4) 0.1288(4) 0.68170(17) 0.0159(7) Uani 1 1 d . . . . .
H6 H 0.305678 0.116942 0.635061 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5935(4) 0.2573(3) 0.83674(16) 0.0117(6) Uani 1 1 d . . . . .
H7 H 0.678429 0.276457 0.810440 0.014 Uiso 1 1 calc R U . . .
C9 C 0.7009(4) 0.4459(4) 0.92381(18) 0.0165(7) Uani 1 1 d . . . . .
H9A H 0.674933 0.528037 0.951889 0.020 Uiso 1 1 calc R U . . .
H9B H 0.784166 0.475097 0.899239 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7566(4) 0.3437(4) 0.96706(18) 0.0191(8) Uani 1 1 d . . . . .
H10A H 0.679216 0.324110 0.996182 0.023 Uiso 1 1 calc R U . . .
H10B H 0.854363 0.382848 0.995459 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7822(4) 0.2123(4) 0.92466(18) 0.0176(7) Uani 1 1 d . . . . .
H11A H 0.865054 0.230373 0.897849 0.021 Uiso 1 1 calc R U . . .
H11B H 0.814621 0.144320 0.953244 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6641(4) 0.0246(4) 0.84241(17) 0.0150(7) Uani 1 1 d . . . . .
H13A H 0.750715 0.038244 0.817022 0.018 Uiso 1 1 calc R U . . .
H13B H 0.570419 -0.012227 0.810696 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7010(4) -0.0756(4) 0.88992(17) 0.0150(7) Uani 1 1 d . . . . .
C15 C 0.6004(4) -0.0957(4) 0.93538(18) 0.0180(7) Uani 1 1 d . . . . .
H15 H 0.502061 -0.062019 0.929698 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6397(5) -0.1635(4) 0.98874(19) 0.0204(8) Uani 1 1 d . . . . .
H16 H 0.569226 -0.176989 1.018992 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7835(5) -0.2110(4) 0.99695(19) 0.0204(8) Uani 1 1 d . . . . .
H17 H 0.815065 -0.251678 1.034918 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8825(4) -0.1998(4) 0.95012(19) 0.0183(7) Uani 1 1 d . . . . .
H18 H 0.978811 -0.237098 0.955403 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8422(4) -0.1344(4) 0.89537(18) 0.0154(7) Uani 1 1 d . . . . .
C21 C 1.0986(4) -0.1538(4) 0.8653(2) 0.0253(9) Uani 1 1 d . . . . .
H21A H 1.143072 -0.096927 0.907393 0.038 Uiso 1 1 calc R U . . .
H21B H 1.160684 -0.134774 0.830848 0.038 Uiso 1 1 calc R U . . .
H21C H 1.097905 -0.250874 0.870155 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8736(5) -0.2004(4) 0.78165(19) 0.0212(8) Uani 1 1 d . . . . .
H22A H 0.863385 -0.298537 0.784663 0.032 Uiso 1 1 calc R U . . .
H22B H 0.940947 -0.183238 0.748773 0.032 Uiso 1 1 calc R U . . .
H22C H 0.771615 -0.171441 0.768263 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5140(4) 0.4874(4) 0.83478(18) 0.0150(7) Uani 1 1 d . . . . .
H23A H 0.551866 0.467744 0.791600 0.018 Uiso 1 1 calc R U . . .
H23B H 0.560316 0.579971 0.856347 0.018 Uiso 1 1 calc R U . . .
C24 C 0.3402(4) 0.4859(4) 0.82321(18) 0.0151(7) Uani 1 1 d . . . . .
C25 C 0.2585(4) 0.4640(4) 0.87467(18) 0.0158(7) Uani 1 1 d . . . . .
H25 H 0.313365 0.460140 0.917158 0.019 Uiso 1 1 calc R U . . .
C26 C 0.0988(4) 0.4476(4) 0.86534(19) 0.0184(7) Uani 1 1 d . . . . .
H26 H 0.044831 0.432964 0.901148 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0183(4) 0.4528(4) 0.80351(19) 0.0200(8) Uani 1 1 d . . . . .
H27 H -0.091162 0.437080 0.795978 0.024 Uiso 1 1 calc R U . . .
C28 C 0.0987(4) 0.4812(4) 0.75257(19) 0.0204(8) Uani 1 1 d . . . . .
H28 H 0.043011 0.486848 0.710485 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2590(4) 0.5014(4) 0.76175(18) 0.0170(7) Uani 1 1 d . . . . .
C31 C 0.4171(5) 0.6759(5) 0.7234(2) 0.0320(10) Uani 1 1 d . . . . .
H31A H 0.337268 0.738839 0.718803 0.048 Uiso 1 1 calc R U . . .
H31B H 0.488485 0.688033 0.691467 0.048 Uiso 1 1 calc R U . . .
H31C H 0.474058 0.695444 0.768436 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2606(5) 0.5002(5) 0.6434(2) 0.0312(10) Uani 1 1 d . . . . .
H32A H 0.177473 0.559771 0.638092 0.047 Uiso 1 1 calc R U . . .
H32B H 0.216594 0.404176 0.635389 0.047 Uiso 1 1 calc R U . . .
H32C H 0.331713 0.514475 0.611560 0.047 Uiso 1 1 calc R U . . .
C33 C -0.1979(6) -0.1438(6) 0.4992(2) 0.0440(14) Uani 1 1 d . . . . .
H33A H -0.180953 -0.051374 0.487882 0.066 Uiso 1 1 calc R U . . .
H33B H -0.292199 -0.191723 0.472274 0.066 Uiso 1 1 calc R U . . .
H33C H -0.109819 -0.194659 0.490285 0.066 Uiso 1 1 calc R U . . .
C34 C -0.3923(5) -0.0566(5) 0.5861(3) 0.0445(13) Uani 1 1 d . . . . .
H34A H -0.416742 -0.045609 0.631499 0.067 Uiso 1 1 calc R U . . .
H34B H -0.475534 -0.115633 0.556605 0.067 Uiso 1 1 calc R U . . .
H34C H -0.381714 0.033453 0.571707 0.067 Uiso 1 1 calc R U . . .
O3 O 0.549(3) 0.285(3) 0.5643(19) 0.0253(13) Uani 0.15 1 d G . P A -2
C37 C 0.675(3) 0.453(5) 0.6535(10) 0.0184(8) Uani 0.15 1 d G . P A -2
H37A H 0.713808 0.545439 0.647875 0.028 Uiso 0.15 1 calc R U P A -2
H37B H 0.744333 0.420582 0.687792 0.028 Uiso 0.15 1 calc R U P A -2
H37C H 0.571563 0.454901 0.666694 0.028 Uiso 0.15 1 calc R U P A -2
C38 C 0.6655(19) 0.3573(18) 0.5890(8) 0.0184(8) Uani 0.15 1 d G . P A -2
C39 C 0.810(2) 0.356(3) 0.5568(13) 0.0184(8) Uani 0.15 1 d G . P A -2
H39C H 0.788371 0.381439 0.512471 0.028 Uiso 0.15 1 calc R U P A -2
H39B H 0.845259 0.264594 0.553445 0.028 Uiso 0.15 1 calc R U P A -2
H39A H 0.890868 0.422822 0.583761 0.028 Uiso 0.15 1 calc R U P A -2
S2 S 0.62243(19) 0.40218(17) 0.57022(8) 0.0254(4) Uani 0.6 1 d G . P B -1
O2 O 0.5542(6) 0.2556(2) 0.5628(4) 0.0253(13) Uani 0.6 1 d G . P B -1
C35 C 0.6865(7) 0.4583(11) 0.65779(12) 0.0184(8) Uani 0.6 1 d G . P B -1
H35A H 0.597019 0.458928 0.681595 0.028 Uiso 0.6 1 calc R U P B -1
H35B H 0.740131 0.551013 0.664419 0.028 Uiso 0.6 1 calc R U P B -1
H35C H 0.756983 0.395439 0.674724 0.028 Uiso 0.6 1 calc R U P B -1
C36 C 0.8133(4) 0.3986(5) 0.5461(3) 0.0184(8) Uani 0.6 1 d G . P B -1
H36A H 0.873218 0.340468 0.572227 0.028 Uiso 0.6 1 calc R U P B -1
H36B H 0.865662 0.491871 0.554032 0.028 Uiso 0.6 1 calc R U P B -1
H36C H 0.804331 0.361383 0.498933 0.028 Uiso 0.6 1 calc R U P B -1
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0640
1.00 0.00 0.00 0.0360
0.00 1.00 -1.00 0.0480
-1.00 5.00 -1.00 0.0630
1.00 -5.00 1.00 0.0490
5.00 4.00 1.00 0.0540
0.00 -1.00 3.00 0.0540
0.00 0.00 -1.00 0.0490
0.00 3.00 -5.00 0.0400
0.00 0.00 1.00 0.0760
-1.00 -2.00 3.00 0.0430
-2.00 1.00 5.00 0.0820
-4.00 -5.00 0.00 0.0480
0.00 1.00 -4.00 0.0350
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
Cl2 Pt1 Cl1 177.37(4) . . ?
S1 Pt1 Cl1 89.17(4) . . ?
S1 Pt1 Cl2 93.46(4) . . ?
N1 Pt1 Cl1 88.72(9) . . ?
N1 Pt1 Cl2 88.67(9) . . ?
N1 Pt1 S1 175.22(9) . . ?
O1 S1 Pt1 114.26(13) . . ?
O1 S1 C33 108.7(2) . . ?
O1 S1 C34 106.6(2) . . ?
C33 S1 Pt1 110.24(16) . . ?
C33 S1 C34 101.7(3) . . ?
C34 S1 Pt1 114.55(16) . . ?
C2 N1 Pt1 119.3(2) . . ?
C6 N1 Pt1 121.4(2) . . ?
C6 N1 C2 119.0(3) . . ?
C7 N8 C23 111.7(3) . . ?
C9 N8 C7 111.9(3) . . ?
C9 N8 C23 109.2(3) . . ?
C7 N12 C13 111.5(3) . . ?
C11 N12 C7 109.5(3) . . ?
C11 N12 C13 108.2(3) . . ?
C19 N20 C21 114.9(3) . . ?
C19 N20 C22 112.1(3) . . ?
C21 N20 C22 110.9(3) . . ?
C29 N30 C31 112.7(3) . . ?
C29 N30 C32 115.3(3) . . ?
C32 N30 C31 110.8(3) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C7 121.5(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 122.1(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N8 C7 N12 109.5(3) . . ?
N8 C7 C4 109.1(3) . . ?
N8 C7 H7 109.6 . . ?
N12 C7 C4 109.5(3) . . ?
N12 C7 H7 109.6 . . ?
C4 C7 H7 109.6 . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
N8 C9 C10 110.6(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.2(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N12 C11 C10 109.4(3) . . ?
N12 C11 H11A 109.8 . . ?
N12 C11 H11B 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N12 C13 H13A 109.9 . . ?
N12 C13 H13B 109.9 . . ?
N12 C13 C14 109.0(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C19 119.1(3) . . ?
C19 C14 C13 122.2(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 N20 119.5(3) . . ?
C18 C19 N20 122.0(3) . . ?
C18 C19 C14 118.4(3) . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N20 C22 H22A 109.5 . . ?
N20 C22 H22B 109.5 . . ?
N20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.2 . . ?
N8 C23 H23B 109.2 . . ?
N8 C23 C24 112.0(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C29 119.2(3) . . ?
C29 C24 C23 122.2(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(4) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 N30 118.7(3) . . ?
C28 C29 N30 122.7(3) . . ?
C28 C29 C24 118.6(3) . . ?
N30 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
N30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N30 C32 H32A 109.5 . . ?
N30 C32 H32B 109.5 . . ?
N30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O3 C38 C37 121.9 . . ?
O3 C38 C39 121.8 . . ?
C37 C38 C39 116.3 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39B 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
O2 S2 C35 106.9 . . ?
O2 S2 C36 106.9 . . ?
C35 S2 C36 96.3 . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
S2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S2 C36 H36A 109.5 . . ?
S2 C36 H36B 109.5 . . ?
S2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 Cl1 2.2954(11) . ?
Pt1 Cl2 2.2840(10) . ?
Pt1 S1 2.2185(10) . ?
Pt1 N1 2.056(3) . ?
S1 O1 1.460(3) . ?
S1 C33 1.760(5) . ?
S1 C34 1.769(5) . ?
N1 C2 1.347(4) . ?
N1 C6 1.341(5) . ?
N8 C7 1.471(4) . ?
N8 C9 1.467(4) . ?
N8 C23 1.478(4) . ?
N12 C7 1.476(4) . ?
N12 C11 1.471(4) . ?
N12 C13 1.486(4) . ?
N20 C19 1.423(5) . ?
N20 C21 1.459(5) . ?
N20 C22 1.472(5) . ?
N30 C29 1.426(5) . ?
N30 C31 1.474(5) . ?
N30 C32 1.463(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.381(5) . ?
C4 C7 1.514(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.510(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(5) . ?
C14 C15 1.394(5) . ?
C14 C19 1.410(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(5) . ?
C24 C25 1.389(5) . ?
C24 C29 1.405(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 . ?
O3 C38 1.2079 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.5087 . ?
C38 C39 1.5087 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
S2 O2 1.5038 . ?
S2 C35 1.8121 . ?
S2 C36 1.8131 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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
C33 H33B O2 0.98 2.33 3.263(16) 159 2_556 yes
C34 H34C O2 0.98 2.34 3.26(3) 155 1_455 yes
C37 H37A O1 0.98 2.23 3.16(5) 159 1_665 yes
C35 H35B O1 0.98 2.37 3.142(11) 135 1_665 yes
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 C2 C3 172.5(3) . . . . ?
Pt1 N1 C6 C5 -173.9(3) . . . . ?
N1 C2 C3 C4 1.5(5) . . . . ?
N8 C9 C10 C11 53.8(4) . . . . ?
N8 C23 C24 C25 37.1(4) . . . . ?
N8 C23 C24 C29 -140.8(3) . . . . ?
N12 C13 C14 C15 52.3(4) . . . . ?
N12 C13 C14 C19 -119.3(4) . . . . ?
C2 N1 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C4 C7 179.6(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C3 C4 C7 N8 -62.7(4) . . . . ?
C3 C4 C7 N12 57.1(4) . . . . ?
C4 C5 C6 N1 1.7(6) . . . . ?
C5 C4 C7 N8 117.3(4) . . . . ?
C5 C4 C7 N12 -122.9(3) . . . . ?
C6 N1 C2 C3 -1.1(5) . . . . ?
C7 N8 C9 C10 -55.2(4) . . . . ?
C7 N8 C23 C24 96.7(3) . . . . ?
C7 N12 C11 C10 61.4(4) . . . . ?
C7 N12 C13 C14 -177.0(3) . . . . ?
C7 C4 C5 C6 178.8(3) . . . . ?
C9 N8 C7 N12 59.2(4) . . . . ?
C9 N8 C7 C4 179.0(3) . . . . ?
C9 N8 C23 C24 -139.0(3) . . . . ?
C9 C10 C11 N12 -57.1(4) . . . . ?
C11 N12 C7 N8 -62.0(3) . . . . ?
C11 N12 C7 C4 178.4(3) . . . . ?
C11 N12 C13 C14 62.5(4) . . . . ?
C13 N12 C7 N8 178.3(3) . . . . ?
C13 N12 C7 C4 58.7(4) . . . . ?
C13 N12 C11 C10 -176.9(3) . . . . ?
C13 C14 C15 C16 -167.0(3) . . . . ?
C13 C14 C19 N20 -12.8(5) . . . . ?
C13 C14 C19 C18 165.4(3) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C14 C19 N20 175.8(3) . . . . ?
C15 C14 C19 C18 -6.1(5) . . . . ?
C15 C16 C17 C18 -4.5(6) . . . . ?
C16 C17 C18 C19 3.1(6) . . . . ?
C17 C18 C19 N20 -179.6(3) . . . . ?
C17 C18 C19 C14 2.2(5) . . . . ?
C19 C14 C15 C16 4.8(5) . . . . ?
C21 N20 C19 C14 164.7(3) . . . . ?
C21 N20 C19 C18 -13.4(5) . . . . ?
C22 N20 C19 C14 -67.5(4) . . . . ?
C22 N20 C19 C18 114.4(4) . . . . ?
C23 N8 C7 N12 -178.1(3) . . . . ?
C23 N8 C7 C4 -58.2(3) . . . . ?
C23 N8 C9 C10 -179.4(3) . . . . ?
C23 C24 C25 C26 -173.4(3) . . . . ?
C23 C24 C29 N30 -6.5(5) . . . . ?
C23 C24 C29 C28 171.7(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C24 C29 N30 175.7(3) . . . . ?
C25 C24 C29 C28 -6.1(5) . . . . ?
C25 C26 C27 C28 -3.2(6) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C27 C28 C29 N30 -178.7(4) . . . . ?
C27 C28 C29 C24 3.1(6) . . . . ?
C29 C24 C25 C26 4.5(5) . . . . ?
C31 N30 C29 C24 -72.5(4) . . . . ?
C31 N30 C29 C28 109.3(4) . . . . ?
C32 N30 C29 C24 158.9(4) . . . . ?
C32 N30 C29 C28 -19.2(5) . . . . ?
