# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bm151-2
_database_code_depnum_ccdc_archive 'CCDC 2143388'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H61 Cl2 N3 Pt, C1 H2 Cl2'
_chemical_formula_sum            'C75 H63 Cl4 N3 Pt'
_chemical_formula_weight         1343.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H61 Cl2 N3 Pt'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.0177(3)
_cell_length_b                   19.4122(2)
_cell_length_c                   37.8914(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13253.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20298
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.2070
_cell_measurement_theta_min      2.9940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 3 -16 0.0543
15 -21 15 0.1120
-24 -4 17 0.0656
-15 21 -15 0.1353
22 3 -24 0.0531
11 14 39 0.0815
-5 10 49 0.0653
-24 -5 16 0.0623
-5 -13 -46 0.0983
13 19 -28 0.1116
2 -24 25 0.1101

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.122
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
24.1465 2.5728 -15.8334 0.0223 0.0972 0.9950
14.6652 -20.9029 15.3331 0.2219 0.9282 0.2987
-23.7241 -4.1304 17.3362 -0.0070 -0.0335 -0.9994
-15.0770 20.6553 -14.8369 -0.2204 -0.9220 -0.3184
22.4356 2.9468 -24.4080 -0.1409 0.0350 0.9894
11.2260 14.0336 39.3329 0.9411 -0.2249 0.2524
-5.2928 9.7600 48.6686 0.8754 -0.2101 -0.4354
-23.6596 -5.3858 16.3891 -0.0350 0.0071 -0.9994
-5.2579 -13.1739 -45.5146 -0.9725 0.2328 0.0094
12.5460 19.0690 -27.8043 -0.1509 -0.6352 0.7575
2.0460 -23.9499 25.4613 0.2254 0.9432 -0.2442

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            82491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.653
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  37.20   0.30   65.00    --   10.17 -57.00  90.00  334
  2  ω    -18.00  82.20   0.30   65.00    --   10.17  57.00-180.00  334
  3  ω    -15.00  10.20   0.30   65.00    --   10.17 -99.00   0.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0111661000
_diffrn_orient_matrix_UB_12      0.0098546000
_diffrn_orient_matrix_UB_13      0.0172242000
_diffrn_orient_matrix_UB_21      0.0101439000
_diffrn_orient_matrix_UB_22      -0.0345617000
_diffrn_orient_matrix_UB_23      0.0037176000
_diffrn_orient_matrix_UB_31      0.0363647000
_diffrn_orient_matrix_UB_32      0.0065920000
_diffrn_orient_matrix_UB_33      -0.0063144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11878
_reflns_number_total             16869
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         16869
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+42.4059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ?
_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. Restrained distances
 C57-C64A = C57-C64B
 1.51 with sigma of 0.01
 C64A-C65A = C66A-C67A = C68A-C69A
 1.39 with sigma of 0.01
 C64B-C65B = C66B-C67B = C68B-C69B
 1.39 with sigma of 0.01
 C64A-C69A
 1.39 with sigma of 0.01
 C64B-C69B
 1.39 with sigma of 0.01
 C75A-Cl3A = C75A-Cl4A
 1.746 with sigma of 0.005
 C75B-Cl3B = C75B-Cl4B
 1.746 with sigma of 0.005
 Cl3A-Cl4A
 2.9 with sigma of 0.01
 Cl3B-Cl4B
 2.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C64A) = Uanis(C64B)
Uanis(C65A) = Uanis(C65B)
Uanis(C66A) = Uanis(C66B)
Uanis(C67A) = Uanis(C67B)
Uanis(C68A) = Uanis(C68B)
Uanis(C69A) = Uanis(C69B)
Uanis(C75A) = Uanis(C75B)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4B)
4. Others
 Sof(H57A)=Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(H68B)=Sof(C65B)=Sof(H65B)=
 Sof(C69B)=Sof(H69B)=Sof(C64B)=Sof(C66B)=Sof(H66B)=1-FVAR(1)
 Sof(H57)=Sof(C64A)=Sof(C69A)=Sof(H69A)=Sof(C65A)=Sof(H65A)=Sof(C67A)=
 Sof(H67A)=Sof(C66A)=Sof(H66A)=Sof(C68A)=Sof(H68A)=FVAR(1)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C75B)=Sof(H75C)=Sof(H75D)=1-FVAR(2)
 Sof(Cl4A)=Sof(Cl3A)=Sof(C75A)=Sof(H75A)=Sof(H75B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C43(H43), C10(H10), C24(H24), C57(H57), C57(H57A)
5.b Secondary CH2 refined with riding coordinates:
 C75A(H75A,H75B), C75B(H75C,H75D)
5.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C45(H45), C39(H39), C3(H3), C22(H22), C8(H8), C41(H41), C2(H2),
 C47(H47), C70(H70), C12(H12), C6(H6), C18(H18), C16(H16), C21(H21), C48(H48),
 C49(H49), C74(H74), C26(H26), C20(H20), C71(H71), C51(H51), C13(H13), C55(H55),
  C63(H63), C19(H19), C32(H32), C30(H30), C15(H15), C14(H14), C73(H73),
 C61(H61), C27(H27), C59(H59), C28(H28), C72(H72), C36(H36), C54(H54), C33(H33),
  C29(H29), C62(H62), C53(H53), C52(H52), C60(H60), C35(H35), C34(H34),
 C69A(H69A), C65A(H65A), C67A(H67A), C66A(H66A), C68A(H68A), C67B(H67B),
 C68B(H68B), C65B(H65B), C69B(H69B), C66B(H66B)
5.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60827(2) 0.57722(2) 0.42892(2) 0.02513(7) Uani 1 1 d . . . . .
Cl2 Cl 0.73372(7) 0.59600(6) 0.43675(3) 0.0282(3) Uani 1 1 d . . . . .
Cl1 Cl 0.48301(7) 0.56237(7) 0.42058(4) 0.0409(3) Uani 1 1 d . . . . .
N1 N 0.6481(2) 0.64316(19) 0.36091(11) 0.0203(8) Uani 1 1 d . . . . .
N2 N 0.5791(2) 0.71179(19) 0.39143(11) 0.0211(8) Uani 1 1 d . . . . .
N3 N 0.6108(3) 0.4996(2) 0.46787(12) 0.0337(10) Uani 1 1 d . . . . .
C1 C 0.6103(2) 0.6479(2) 0.39164(13) 0.0205(9) Uani 1 1 d . . . . .
C37 C 0.5264(2) 0.7388(2) 0.41688(13) 0.0230(10) Uani 1 1 d . . . . .
C38 C 0.5489(3) 0.7520(2) 0.45140(13) 0.0221(10) Uani 1 1 d . . . . .
C4 C 0.6905(2) 0.5832(2) 0.35002(13) 0.0214(9) Uani 1 1 d . . . . .
C5 C 0.7678(3) 0.5869(2) 0.34886(13) 0.0234(10) Uani 1 1 d . . . . .
C43 C 0.6311(2) 0.7473(2) 0.46138(13) 0.0244(10) Uani 1 1 d . . . . .
H43 H 0.650190 0.704041 0.450257 0.029 Uiso 1 1 calc R U . . .
C46 C 0.7886(3) 0.8463(3) 0.41909(15) 0.0373(13) Uani 1 1 d . . . . .
H46 H 0.836976 0.836997 0.410308 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6524(3) 0.5230(2) 0.34098(13) 0.0247(10) Uani 1 1 d . . . . .
C42 C 0.4543(2) 0.7534(2) 0.40547(13) 0.0222(10) Uani 1 1 d . . . . .
C17 C 0.8085(2) 0.6937(2) 0.31614(13) 0.0237(10) Uani 1 1 d . . . . .
C45 C 0.7458(3) 0.7929(3) 0.43286(13) 0.0303(11) Uani 1 1 d . . . . .
H45 H 0.765281 0.747463 0.433825 0.036 Uiso 1 1 calc R U . . .
C39 C 0.4964(3) 0.7755(2) 0.47553(13) 0.0234(10) Uani 1 1 d . . . . .
H39 H 0.511203 0.784586 0.499140 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5999(2) 0.7473(2) 0.36087(13) 0.0224(10) Uani 1 1 d . . . . .
H3 H 0.587044 0.793283 0.354826 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8877(2) 0.6490(2) 0.36551(13) 0.0245(10) Uani 1 1 d . . . . .
C10 C 0.8087(2) 0.6559(2) 0.35179(13) 0.0227(10) Uani 1 1 d . . . . .
H10 H 0.780679 0.685068 0.368971 0.027 Uiso 1 1 calc R U . . .
C22 C 0.7822(3) 0.6641(3) 0.28526(14) 0.0291(11) Uani 1 1 d . . . . .
H22 H 0.765285 0.617771 0.285458 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6749(3) 0.8059(2) 0.44511(14) 0.0260(10) Uani 1 1 d . . . . .
C8 C 0.6940(3) 0.4645(2) 0.33337(14) 0.0264(11) Uani 1 1 d . . . . .
H8 H 0.668939 0.423243 0.327083 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4029(2) 0.7764(2) 0.43095(13) 0.0244(10) Uani 1 1 d . . . . .
H41 H 0.353261 0.785478 0.423946 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6416(3) 0.7038(2) 0.34172(13) 0.0237(10) Uani 1 1 d . . . . .
H2 H 0.662698 0.712775 0.319218 0.028 Uiso 1 1 calc R U . . .
C47 C 0.7613(3) 0.9119(3) 0.41819(16) 0.0398(14) Uani 1 1 d . . . . .
H47 H 0.791171 0.948424 0.409443 0.048 Uiso 1 1 calc R U . . .
C70 C 0.5669(4) 0.4440(3) 0.46498(18) 0.0450(16) Uani 1 1 d . . . . .
H70 H 0.530186 0.442975 0.447002 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5679(2) 0.5233(2) 0.33677(14) 0.0244(10) Uani 1 1 d . . . . .
H24 H 0.547515 0.545714 0.358455 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9040(3) 0.6609(3) 0.40089(14) 0.0306(11) Uani 1 1 d . . . . .
H12 H 0.865081 0.672154 0.416780 0.037 Uiso 1 1 calc R U . . .
C57 C 0.4319(2) 0.7521(3) 0.36677(14) 0.0296(11) Uani 1 1 d D . . . .
H57 H 0.463593 0.716965 0.354695 0.035 Uiso 0.674(9) 1 calc R U P A 1
H57A H 0.468529 0.720165 0.355550 0.035 Uiso 0.326(9) 1 calc R U P A 2
C6 C 0.8065(3) 0.5265(2) 0.34164(14) 0.0281(11) Uani 1 1 d . . . . .
H6 H 0.859246 0.527691 0.341478 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8359(3) 0.7609(3) 0.31450(14) 0.0309(12) Uani 1 1 d . . . . .
H18 H 0.855577 0.781787 0.335144 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5346(3) 0.4515(3) 0.33538(15) 0.0290(11) Uani 1 1 d . . . . .
C16 C 0.9459(3) 0.6319(3) 0.34303(14) 0.0284(11) Uani 1 1 d . . . . .
H16 H 0.936036 0.623933 0.318740 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7805(3) 0.7015(3) 0.25407(15) 0.0366(13) Uani 1 1 d . . . . .
H21 H 0.761549 0.680791 0.233222 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6908(3) 0.9250(3) 0.42989(17) 0.0440(15) Uani 1 1 d . . . . .
H48 H 0.671827 0.970589 0.428909 0.053 Uiso 1 1 calc R U . . .
C49 C 0.6472(3) 0.8730(3) 0.44300(17) 0.0399(14) Uani 1 1 d . . . . .
H49 H 0.598121 0.882707 0.450678 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5443(3) 0.5679(3) 0.30588(16) 0.0335(12) Uani 1 1 d . . . . .
C40 C 0.4227(3) 0.7860(2) 0.46585(14) 0.0247(10) Uani 1 1 d . . . . .
C74 C 0.6613(4) 0.5003(3) 0.49394(16) 0.0415(15) Uani 1 1 d . . . . .
H74 H 0.691846 0.539791 0.496591 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4466(3) 0.8218(3) 0.34896(14) 0.0309(12) Uani 1 1 d . . . . .
C7 C 0.7710(3) 0.4648(2) 0.33469(15) 0.0300(12) Uani 1 1 d . . . . .
C26 C 0.5366(3) 0.4106(3) 0.36551(17) 0.0365(13) Uani 1 1 d . . . . .
H26 H 0.559661 0.427868 0.386260 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6431(3) 0.7392(3) 0.50098(14) 0.0271(11) Uani 1 1 d . . . . .
C20 C 0.8059(3) 0.7686(3) 0.25298(16) 0.0365(13) Uani 1 1 d . . . . .
H20 H 0.803613 0.794626 0.231771 0.044 Uiso 1 1 calc R U . . .
C71 C 0.5737(4) 0.3876(3) 0.4876(2) 0.0538(19) Uani 1 1 d . . . . .
H71 H 0.541803 0.348984 0.484997 0.065 Uiso 1 1 calc R U . . .
C56 C 0.3661(3) 0.8089(3) 0.49272(15) 0.0342(12) Uani 1 1 d . . . . .
H56A H 0.355648 0.770850 0.509009 0.051 Uiso 1 1 calc R U . . .
H56B H 0.320242 0.822322 0.480637 0.051 Uiso 1 1 calc R U . . .
H56C H 0.385572 0.848245 0.505983 0.051 Uiso 1 1 calc R U . . .
C51 C 0.6778(3) 0.7877(3) 0.52174(15) 0.0366(13) Uani 1 1 d . . . . .
H51 H 0.694552 0.829476 0.511383 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9764(3) 0.6565(3) 0.41333(16) 0.0384(13) Uani 1 1 d . . . . .
H13 H 0.986718 0.665686 0.437461 0.046 Uiso 1 1 calc R U . . .
C55 C 0.6196(3) 0.6775(3) 0.51663(15) 0.0367(13) Uani 1 1 d . . . . .
H55 H 0.596630 0.643212 0.502467 0.044 Uiso 1 1 calc R U . . .
C63 C 0.4537(3) 0.8248(3) 0.31259(16) 0.0416(14) Uani 1 1 d . . . . .
H63 H 0.449663 0.783694 0.299101 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8348(3) 0.7969(3) 0.28339(16) 0.0382(13) Uani 1 1 d . . . . .
H19 H 0.854317 0.842393 0.282778 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5866(4) 0.5775(3) 0.27623(17) 0.0468(15) Uani 1 1 d . . . . .
H32 H 0.632886 0.554584 0.273764 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5005(3) 0.4245(3) 0.30544(17) 0.0408(14) Uani 1 1 d . . . . .
H30 H 0.498350 0.451019 0.284386 0.049 Uiso 1 1 calc R U . . .
C64A C 0.3513(5) 0.7340(5) 0.3592(5) 0.030(2) Uani 0.674(9) 1 d D . P A 1
C15 C 1.0177(3) 0.6264(3) 0.35544(16) 0.0343(12) Uani 1 1 d . . . . .
H15 H 1.056608 0.614028 0.339773 0.041 Uiso 1 1 calc R U . . .
C14 C 1.0331(3) 0.6389(3) 0.39074(16) 0.0397(14) Uani 1 1 d . . . . .
H14 H 1.082562 0.635371 0.399260 0.048 Uiso 1 1 calc R U . . .
C73 C 0.6706(4) 0.4461(3) 0.51699(18) 0.0514(17) Uani 1 1 d . . . . .
H73 H 0.706902 0.448391 0.535114 0.062 Uiso 1 1 calc R U . . .
C61 C 0.4742(4) 0.9476(3) 0.31456(19) 0.0504(16) Uani 1 1 d . . . . .
H61 H 0.483471 0.990128 0.302947 0.061 Uiso 1 1 calc R U . . .
C27 C 0.5056(3) 0.3450(3) 0.36586(18) 0.0420(15) Uani 1 1 d . . . . .
H27 H 0.507262 0.318150 0.386810 0.050 Uiso 1 1 calc R U . . .
C59 C 0.4547(3) 0.8832(3) 0.36776(16) 0.0385(13) Uani 1 1 d . . . . .
H59 H 0.450829 0.882812 0.392766 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4730(3) 0.3192(3) 0.3365(2) 0.0488(17) Uani 1 1 d . . . . .
H28 H 0.452749 0.274008 0.336757 0.059 Uiso 1 1 calc R U . . .
C72 C 0.6263(4) 0.3883(3) 0.51342(19) 0.0533(18) Uani 1 1 d . . . . .
H72 H 0.632511 0.349839 0.528652 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4758(3) 0.6014(3) 0.30826(19) 0.0466(16) Uani 1 1 d . . . . .
H36 H 0.445928 0.594931 0.328663 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6294(4) 0.6655(4) 0.55246(17) 0.0517(17) Uani 1 1 d . . . . .
H54 H 0.612676 0.623934 0.563004 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8138(3) 0.3994(3) 0.3289(2) 0.0463(16) Uani 1 1 d . . . . .
H23A H 0.866296 0.410310 0.325258 0.069 Uiso 1 1 calc R U . . .
H23B H 0.794295 0.375516 0.308116 0.069 Uiso 1 1 calc R U . . .
H23C H 0.808604 0.369634 0.349690 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5607(5) 0.6218(4) 0.24943(19) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.590219 0.629732 0.229067 0.083 Uiso 1 1 calc R U . . .
C29 C 0.4693(3) 0.3581(3) 0.3063(2) 0.0505(17) Uani 1 1 d . . . . .
H29 H 0.445530 0.340116 0.285887 0.061 Uiso 1 1 calc R U . . .
C62 C 0.4665(4) 0.8871(4) 0.29557(17) 0.0515(17) Uani 1 1 d . . . . .
H62 H 0.470013 0.888241 0.270560 0.062 Uiso 1 1 calc R U . . .
C53 C 0.6645(4) 0.7163(4) 0.57262(18) 0.0556(19) Uani 1 1 d . . . . .
H53 H 0.671607 0.709159 0.597186 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6888(3) 0.7766(4) 0.55732(18) 0.0512(17) Uani 1 1 d . . . . .
H52 H 0.713059 0.810477 0.571247 0.061 Uiso 1 1 calc R U . . .
C60 C 0.4682(4) 0.9445(3) 0.35045(18) 0.0462(15) Uani 1 1 d . . . . .
H60 H 0.473389 0.985556 0.363845 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4510(5) 0.6431(4) 0.2818(3) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.404102 0.665050 0.284013 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4921(6) 0.6537(4) 0.2527(3) 0.082(3) Uani 1 1 d . . . . .
H34 H 0.474319 0.682871 0.234472 0.098 Uiso 1 1 calc R U . . .
C69A C 0.3300(5) 0.6678(5) 0.3677(3) 0.039(2) Uani 0.674(9) 1 d D . P A 1
H69A H 0.364425 0.638018 0.379041 0.046 Uiso 0.674(9) 1 calc R U P A 1
C65A C 0.3000(5) 0.7783(5) 0.3434(3) 0.035(2) Uani 0.674(9) 1 d D . P A 1
H65A H 0.314420 0.823984 0.337563 0.042 Uiso 0.674(9) 1 calc R U P A 1
C67A C 0.2095(6) 0.6889(6) 0.3443(3) 0.050(3) Uani 0.674(9) 1 d D . P A 1
H67A H 0.160850 0.673148 0.338887 0.061 Uiso 0.674(9) 1 calc R U P A 1
C66A C 0.2286(5) 0.7566(6) 0.3363(3) 0.051(3) Uani 0.674(9) 1 d D . P A 1
H66A H 0.193294 0.787067 0.326152 0.061 Uiso 0.674(9) 1 calc R U P A 1
C68A C 0.2590(5) 0.6437(6) 0.3600(3) 0.051(3) Uani 0.674(9) 1 d D . P A 1
H68A H 0.245015 0.597669 0.365268 0.061 Uiso 0.674(9) 1 calc R U P A 1
C67B C 0.2222(13) 0.6439(14) 0.3520(6) 0.050(3) Uani 0.326(9) 1 d D . P A 2
H67B H 0.177611 0.619959 0.346770 0.061 Uiso 0.326(9) 1 calc R U P A 2
C68B C 0.2797(11) 0.6099(13) 0.3706(7) 0.051(3) Uani 0.326(9) 1 d D . P A 2
H68B H 0.274069 0.563803 0.378605 0.061 Uiso 0.326(9) 1 calc R U P A 2
C65B C 0.2969(11) 0.7454(11) 0.3484(6) 0.035(2) Uani 0.326(9) 1 d D . P A 2
H65B H 0.301324 0.792510 0.341998 0.042 Uiso 0.326(9) 1 calc R U P A 2
C69B C 0.3453(12) 0.6468(10) 0.3766(8) 0.039(2) Uani 0.326(9) 1 d D . P A 2
H69B H 0.383522 0.625035 0.389795 0.046 Uiso 0.326(9) 1 calc R U P A 2
C64B C 0.3580(10) 0.7136(12) 0.3643(12) 0.030(2) Uani 0.326(9) 1 d D . P A 2
C66B C 0.2304(15) 0.7122(14) 0.3413(8) 0.051(3) Uani 0.326(9) 1 d D . P A 2
H66B H 0.191254 0.735534 0.329488 0.061 Uiso 0.326(9) 1 calc R U P A 2
Cl4A Cl 0.3374(3) 0.4817(3) 0.25087(12) 0.1351(17) Uani 0.618(3) 1 d D . P B 1
Cl3A Cl 0.2165(3) 0.4733(3) 0.30065(16) 0.1335(17) Uani 0.618(3) 1 d D . P B 1
C75A C 0.3088(4) 0.4948(7) 0.2943(2) 0.090(4) Uani 0.618(3) 1 d D . P B 1
H75A H 0.339972 0.466659 0.310253 0.107 Uiso 0.618(3) 1 calc R U P B 1
H75B H 0.316204 0.543821 0.300581 0.107 Uiso 0.618(3) 1 calc R U P B 1
Cl3B Cl 0.3242(4) 0.4644(5) 0.3850(3) 0.1335(17) Uani 0.382(3) 1 d D . P B 2
Cl4B Cl 0.1841(5) 0.4818(5) 0.4241(2) 0.1351(17) Uani 0.382(3) 1 d D . P B 2
C75B C 0.2349(6) 0.4344(9) 0.3933(5) 0.090(4) Uani 0.382(3) 1 d D . P B 2
H75C H 0.238470 0.386230 0.401707 0.107 Uiso 0.382(3) 1 calc R U P B 2
H75D H 0.207084 0.433853 0.370770 0.107 Uiso 0.382(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl2 2.3087(12) . ?
Pt1 Cl1 2.2971(14) . ?
Pt1 N3 2.110(4) . ?
Pt1 C1 1.969(5) . ?
N1 C1 1.352(6) . ?
N1 C4 1.452(6) . ?
N1 C2 1.388(6) . ?
N2 C1 1.362(6) . ?
N2 C37 1.452(6) . ?
N2 C3 1.399(6) . ?
N3 C70 1.342(7) . ?
N3 C74 1.343(8) . ?
C37 C38 1.393(7) . ?
C37 C42 1.399(6) . ?
C38 C43 1.530(6) . ?
C38 C39 1.393(6) . ?
C4 C5 1.395(6) . ?
C4 C9 1.398(6) . ?
C5 C10 1.532(6) . ?
C5 C6 1.392(6) . ?
C43 H43 1.0000 . ?
C43 C44 1.517(7) . ?
C43 C50 1.524(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.394(8) . ?
C46 C47 1.366(8) . ?
C9 C8 1.389(6) . ?
C9 C24 1.531(6) . ?
C42 C41 1.409(6) . ?
C42 C57 1.521(7) . ?
C17 C10 1.538(7) . ?
C17 C22 1.386(7) . ?
C17 C18 1.396(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.344(7) . ?
C11 C10 1.521(6) . ?
C11 C12 1.392(7) . ?
C11 C16 1.391(7) . ?
C10 H10 1.0000 . ?
C22 H22 0.9500 . ?
C22 C21 1.388(8) . ?
C44 C49 1.397(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.382(7) . ?
C2 H2 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.369(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(9) . ?
C24 H24 1.0000 . ?
C24 C25 1.519(6) . ?
C24 C31 1.517(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C57 H57 1.0000 . ?
C57 H57A 1.0000 . ?
C57 C58 1.535(7) . ?
C57 C64A 1.522(7) . ?
C57 C64B 1.529(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(8) . ?
C25 C26 1.390(8) . ?
C25 C30 1.392(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.371(8) . ?
C49 H49 0.9500 . ?
C31 C32 1.370(9) . ?
C31 C36 1.398(8) . ?
C40 C56 1.509(7) . ?
C74 H74 0.9500 . ?
C74 C73 1.378(8) . ?
C58 C63 1.385(8) . ?
C58 C59 1.396(8) . ?
C7 C23 1.500(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(7) . ?
C50 C51 1.378(7) . ?
C50 C55 1.401(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.363(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.379(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.388(8) . ?
C63 H63 0.9500 . ?
C63 C62 1.391(9) . ?
C19 H19 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.410(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.407(8) . ?
C64A C69A 1.380(8) . ?
C64A C65A 1.396(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(8) . ?
C14 H14 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.383(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(10) . ?
C61 C60 1.366(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.355(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(10) . ?
C72 H72 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.363(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.398(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.387(12) . ?
C29 H29 0.9500 . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.378(10) . ?
C52 H52 0.9500 . ?
C60 H60 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.344(13) . ?
C34 H34 0.9500 . ?
C69A H69A 0.9500 . ?
C69A C68A 1.393(8) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.382(13) . ?
C67A H67A 0.9500 . ?
C67A C66A 1.392(9) . ?
C67A C68A 1.385(16) . ?
C66A H66A 0.9500 . ?
C68A H68A 0.9500 . ?
C67B H67B 0.9500 . ?
C67B C68B 1.42(3) . ?
C67B C66B 1.394(10) . ?
C68B H68B 0.9500 . ?
C68B C69B 1.401(10) . ?
C65B H65B 0.9500 . ?
C65B C64B 1.399(10) . ?
C65B C66B 1.39(3) . ?
C69B H69B 0.9500 . ?
C69B C64B 1.396(10) . ?
C66B H66B 0.9500 . ?
Cl4A C75A 1.743(5) . ?
Cl3A C75A 1.732(5) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
Cl3B C75B 1.739(5) . ?
Cl4B C75B 1.745(5) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?

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 Cl2 178.06(5) . . ?
N3 Pt1 Cl2 90.10(13) . . ?
N3 Pt1 Cl1 91.59(13) . . ?
C1 Pt1 Cl2 87.93(13) . . ?
C1 Pt1 Cl1 90.41(13) . . ?
C1 Pt1 N3 177.29(18) . . ?
C1 N1 C4 124.4(4) . . ?
C1 N1 C2 110.6(4) . . ?
C2 N1 C4 125.1(4) . . ?
C1 N2 C37 126.5(4) . . ?
C1 N2 C3 110.1(4) . . ?
C3 N2 C37 123.1(4) . . ?
C70 N3 Pt1 120.3(4) . . ?
C70 N3 C74 117.8(5) . . ?
C74 N3 Pt1 121.5(3) . . ?
N1 C1 Pt1 125.4(3) . . ?
N1 C1 N2 105.3(4) . . ?
N2 C1 Pt1 129.1(3) . . ?
C38 C37 N2 120.0(4) . . ?
C38 C37 C42 121.6(4) . . ?
C42 C37 N2 118.4(4) . . ?
C37 C38 C43 120.2(4) . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 C43 121.0(4) . . ?
C5 C4 N1 119.5(4) . . ?
C5 C4 C9 121.7(4) . . ?
C9 C4 N1 118.8(4) . . ?
C4 C5 C10 121.5(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C10 120.6(4) . . ?
C38 C43 H43 106.2 . . ?
C44 C43 C38 111.0(4) . . ?
C44 C43 H43 106.2 . . ?
C44 C43 C50 113.8(4) . . ?
C50 C43 C38 112.7(4) . . ?
C50 C43 H43 106.2 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C4 C9 C24 120.7(4) . . ?
C8 C9 C4 118.0(4) . . ?
C8 C9 C24 121.2(4) . . ?
C37 C42 C41 117.5(4) . . ?
C37 C42 C57 122.7(4) . . ?
C41 C42 C57 119.5(4) . . ?
C22 C17 C10 123.0(4) . . ?
C22 C17 C18 118.0(5) . . ?
C18 C17 C10 119.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 120.0 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
C12 C11 C10 120.8(4) . . ?
C16 C11 C10 121.1(5) . . ?
C16 C11 C12 118.0(4) . . ?
C5 C10 C17 110.6(4) . . ?
C5 C10 H10 107.4 . . ?
C17 C10 H10 107.4 . . ?
C11 C10 C5 113.5(4) . . ?
C11 C10 C17 110.2(4) . . ?
C11 C10 H10 107.4 . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C45 C44 C43 118.7(4) . . ?
C45 C44 C49 118.8(5) . . ?
C49 C44 C43 122.5(4) . . ?
C9 C8 H8 119.1 . . ?
C9 C8 C7 121.9(4) . . ?
C7 C8 H8 119.1 . . ?
C42 C41 H41 119.0 . . ?
C40 C41 C42 121.9(4) . . ?
C40 C41 H41 119.0 . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.3(4) . . ?
C3 C2 H2 126.3 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(5) . . ?
C48 C47 H47 120.0 . . ?
N3 C70 H70 119.0 . . ?
N3 C70 C71 121.9(7) . . ?
C71 C70 H70 119.0 . . ?
C9 C24 H24 106.4 . . ?
C25 C24 C9 113.1(4) . . ?
C25 C24 H24 106.4 . . ?
C31 C24 C9 111.2(4) . . ?
C31 C24 H24 106.4 . . ?
C31 C24 C25 112.7(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C42 C57 H57 107.5 . . ?
C42 C57 H57A 104.2 . . ?
C42 C57 C58 111.3(4) . . ?
C42 C57 C64A 116.0(8) . . ?
C42 C57 C64B 107.3(17) . . ?
C58 C57 H57 107.5 . . ?
C58 C57 H57A 104.2 . . ?
C64A C57 H57 107.5 . . ?
C64A C57 C58 106.6(5) . . ?
C64B C57 H57A 104.2 . . ?
C64B C57 C58 123.7(8) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 C30 117.8(5) . . ?
C30 C25 C24 123.2(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(5) . . ?
C15 C16 H16 119.5 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.1(5) . . ?
C48 C49 H49 119.9 . . ?
C32 C31 C24 123.7(5) . . ?
C32 C31 C36 118.7(6) . . ?
C36 C31 C24 117.6(6) . . ?
C39 C40 C56 120.7(5) . . ?
C41 C40 C39 118.6(4) . . ?
C41 C40 C56 120.7(4) . . ?
N3 C74 H74 118.6 . . ?
N3 C74 C73 122.8(6) . . ?
C73 C74 H74 118.6 . . ?
C63 C58 C57 119.3(5) . . ?
C63 C58 C59 117.5(5) . . ?
C59 C58 C57 123.1(5) . . ?
C8 C7 C23 120.3(5) . . ?
C6 C7 C8 118.1(4) . . ?
C6 C7 C23 121.5(5) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(6) . . ?
C27 C26 H26 119.3 . . ?
C51 C50 C43 123.8(5) . . ?
C51 C50 C55 118.7(5) . . ?
C55 C50 C43 117.5(4) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 C21 118.5(5) . . ?
C19 C20 H20 120.8 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(6) . . ?
C72 C71 H71 120.2 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.1(6) . . ?
C52 C51 H51 119.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C50 C55 H55 119.4 . . ?
C54 C55 C50 121.2(6) . . ?
C54 C55 H55 119.4 . . ?
C58 C63 H63 119.6 . . ?
C58 C63 C62 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C18 C19 C20 121.3(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(7) . . ?
C33 C32 H32 120.3 . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.2(6) . . ?
C29 C30 H30 119.9 . . ?
C69A C64A C57 115.8(6) . . ?
C69A C64A C65A 119.4(7) . . ?
C65A C64A C57 124.7(7) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C74 C73 H73 120.4 . . ?
C74 C73 C72 119.2(7) . . ?
C72 C73 H73 120.4 . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C60 C61 C62 118.2(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(6) . . ?
C60 C59 H59 119.6 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C71 C72 C73 118.6(6) . . ?
C71 C72 H72 120.7 . . ?
C73 C72 H72 120.7 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(8) . . ?
C35 C36 H36 119.4 . . ?
C55 C54 H54 120.9 . . ?
C55 C54 C53 118.3(7) . . ?
C53 C54 H54 120.9 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 120.9(6) . . ?
C61 C62 H62 119.5 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.9(6) . . ?
C52 C53 H53 119.6 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52 120.0 . . ?
C61 C60 C59 121.7(6) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.9(8) . . ?
C34 C35 H35 119.6 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C64A C69A H69A 119.4 . . ?
C64A C69A C68A 121.2(9) . . ?
C68A C69A H69A 119.4 . . ?
C64A C65A H65A 119.6 . . ?
C66A C65A C64A 120.7(9) . . ?
C66A C65A H65A 119.6 . . ?
C66A C67A H67A 118.9 . . ?
C68A C67A H67A 118.9 . . ?
C68A C67A C66A 122.1(10) . . ?
C65A C66A C67A 118.5(10) . . ?
C65A C66A H66A 120.8 . . ?
C67A C66A H66A 120.8 . . ?
C69A C68A H68A 121.0 . . ?
C67A C68A C69A 118.0(10) . . ?
C67A C68A H68A 121.0 . . ?
C68B C67B H67B 119.6 . . ?
C66B C67B H67B 119.6 . . ?
C66B C67B C68B 121(2) . . ?
C67B C68B H68B 121.3 . . ?
C69B C68B C67B 117(2) . . ?
C69B C68B H68B 121.3 . . ?
C64B C65B H65B 118.0 . . ?
C66B C65B H65B 118.0 . . ?
C66B C65B C64B 124.0(18) . . ?
C68B C69B H69B 118.0 . . ?
C64B C69B C68B 124.0(17) . . ?
C64B C69B H69B 118.0 . . ?
C65B C64B C57 119.7(15) . . ?
C69B C64B C57 125.2(14) . . ?
C69B C64B C65B 115.1(13) . . ?
C67B C66B H66B 120.8 . . ?
C65B C66B C67B 118(2) . . ?
C65B C66B H66B 120.8 . . ?
Cl4A C75A H75A 109.1 . . ?
Cl4A C75A H75B 109.1 . . ?
Cl3A C75A Cl4A 112.3(5) . . ?
Cl3A C75A H75A 109.1 . . ?
Cl3A C75A H75B 109.1 . . ?
H75A C75A H75B 107.9 . . ?
Cl3B C75B Cl4B 115.4(6) . . ?
Cl3B C75B H75C 108.4 . . ?
Cl3B C75B H75D 108.4 . . ?
Cl4B C75B H75C 108.4 . . ?
Cl4B C75B H75D 108.4 . . ?
H75C C75B H75D 107.5 . . ?

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 N3 C70 C71 171.6(5) . . . . ?
Pt1 N3 C74 C73 -171.4(5) . . . . ?
N1 C4 C5 C10 -12.0(7) . . . . ?
N1 C4 C5 C6 173.8(4) . . . . ?
N1 C4 C9 C8 -174.9(4) . . . . ?
N1 C4 C9 C24 9.9(7) . . . . ?
N2 C37 C38 C43 8.1(6) . . . . ?
N2 C37 C38 C39 -177.6(4) . . . . ?
N2 C37 C42 C41 176.9(4) . . . . ?
N2 C37 C42 C57 -9.1(7) . . . . ?
N2 C3 C2 N1 -1.8(5) . . . . ?
N3 C70 C71 C72 -0.2(10) . . . . ?
N3 C74 C73 C72 -0.1(10) . . . . ?
C1 N1 C4 C5 -110.2(5) . . . . ?
C1 N1 C4 C9 69.7(6) . . . . ?
C1 N1 C2 C3 0.7(5) . . . . ?
C1 N2 C37 C38 68.4(6) . . . . ?
C1 N2 C37 C42 -113.9(5) . . . . ?
C1 N2 C3 C2 2.4(5) . . . . ?
C37 N2 C1 Pt1 -10.7(7) . . . . ?
C37 N2 C1 N1 172.8(4) . . . . ?
C37 N2 C3 C2 -172.5(4) . . . . ?
C37 C38 C43 C44 70.3(5) . . . . ?
C37 C38 C43 C50 -160.7(4) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C37 C42 C41 C40 1.6(7) . . . . ?
C37 C42 C57 C58 -86.9(5) . . . . ?
C37 C42 C57 C64A 151.0(6) . . . . ?
C37 C42 C57 C64B 135.0(13) . . . . ?
C38 C37 C42 C41 -5.5(7) . . . . ?
C38 C37 C42 C57 168.5(4) . . . . ?
C38 C43 C44 C45 -142.5(5) . . . . ?
C38 C43 C44 C49 39.5(7) . . . . ?
C38 C43 C50 C51 -115.0(5) . . . . ?
C38 C43 C50 C55 67.4(6) . . . . ?
C38 C39 C40 C41 -3.7(7) . . . . ?
C38 C39 C40 C56 177.7(4) . . . . ?
C4 N1 C1 Pt1 3.0(6) . . . . ?
C4 N1 C1 N2 179.7(4) . . . . ?
C4 N1 C2 C3 -178.3(4) . . . . ?
C4 C5 C10 C17 -80.3(6) . . . . ?
C4 C5 C10 C11 155.3(5) . . . . ?
C4 C5 C6 C7 2.0(8) . . . . ?
C4 C9 C8 C7 0.3(8) . . . . ?
C4 C9 C24 C25 -166.6(5) . . . . ?
C4 C9 C24 C31 65.3(6) . . . . ?
C5 C4 C9 C8 5.0(8) . . . . ?
C5 C4 C9 C24 -170.2(5) . . . . ?
C5 C6 C7 C8 3.0(8) . . . . ?
C5 C6 C7 C23 -176.6(6) . . . . ?
C43 C38 C39 C40 174.1(4) . . . . ?
C43 C44 C49 C48 176.2(5) . . . . ?
C43 C50 C51 C52 -178.3(5) . . . . ?
C43 C50 C55 C54 179.1(5) . . . . ?
C46 C45 C44 C43 -177.4(5) . . . . ?
C46 C45 C44 C49 0.7(8) . . . . ?
C46 C47 C48 C49 0.8(10) . . . . ?
C9 C4 C5 C10 168.1(5) . . . . ?
C9 C4 C5 C6 -6.1(7) . . . . ?
C9 C8 C7 C6 -4.1(8) . . . . ?
C9 C8 C7 C23 175.4(5) . . . . ?
C9 C24 C25 C26 67.8(6) . . . . ?
C9 C24 C25 C30 -113.5(6) . . . . ?
C9 C24 C31 C32 30.6(7) . . . . ?
C9 C24 C31 C36 -148.7(4) . . . . ?
C42 C37 C38 C43 -169.5(4) . . . . ?
C42 C37 C38 C39 4.8(7) . . . . ?
C42 C41 C40 C39 2.9(7) . . . . ?
C42 C41 C40 C56 -178.4(5) . . . . ?
C42 C57 C58 C63 158.6(5) . . . . ?
C42 C57 C58 C59 -20.2(7) . . . . ?
C42 C57 C64A C69A -66.2(17) . . . . ?
C42 C57 C64A C65A 116.3(16) . . . . ?
C42 C57 C64B C65B 125(3) . . . . ?
C42 C57 C64B C69B -56(5) . . . . ?
C17 C22 C21 C20 1.1(8) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C45 C46 C47 C48 -1.9(9) . . . . ?
C45 C44 C49 C48 -1.8(9) . . . . ?
C39 C38 C43 C44 -103.8(5) . . . . ?
C39 C38 C43 C50 25.2(6) . . . . ?
C3 N2 C1 Pt1 174.7(3) . . . . ?
C3 N2 C1 N1 -1.9(5) . . . . ?
C3 N2 C37 C38 -117.6(5) . . . . ?
C3 N2 C37 C42 60.1(6) . . . . ?
C11 C12 C13 C14 -1.2(9) . . . . ?
C11 C16 C15 C14 -1.0(8) . . . . ?
C10 C5 C6 C7 -172.2(5) . . . . ?
C10 C17 C22 C21 177.3(4) . . . . ?
C10 C17 C18 C19 -178.2(5) . . . . ?
C10 C11 C12 C13 -178.2(5) . . . . ?
C10 C11 C16 C15 179.3(5) . . . . ?
C22 C17 C10 C5 -7.1(6) . . . . ?
C22 C17 C10 C11 119.1(5) . . . . ?
C22 C17 C18 C19 1.9(7) . . . . ?
C22 C21 C20 C19 1.6(8) . . . . ?
C44 C43 C50 C51 12.5(7) . . . . ?
C44 C43 C50 C55 -165.1(4) . . . . ?
C8 C9 C24 C25 18.3(7) . . . . ?
C8 C9 C24 C31 -109.8(5) . . . . ?
C41 C42 C57 C58 87.0(5) . . . . ?
C41 C42 C57 C64A -35.1(8) . . . . ?
C41 C42 C57 C64B -51.1(14) . . . . ?
C2 N1 C1 Pt1 -176.0(3) . . . . ?
C2 N1 C1 N2 0.7(5) . . . . ?
C2 N1 C4 C5 68.7(6) . . . . ?
C2 N1 C4 C9 -111.4(5) . . . . ?
C47 C46 C45 C44 1.1(8) . . . . ?
C47 C48 C49 C44 1.0(10) . . . . ?
C70 N3 C74 C73 1.4(9) . . . . ?
C70 C71 C72 C73 1.6(10) . . . . ?
C24 C9 C8 C7 175.5(5) . . . . ?
C24 C25 C26 C27 178.7(5) . . . . ?
C24 C25 C30 C29 -178.5(5) . . . . ?
C24 C31 C32 C33 -178.0(5) . . . . ?
C24 C31 C36 C35 179.1(5) . . . . ?
C12 C11 C10 C5 -98.2(5) . . . . ?
C12 C11 C10 C17 137.1(5) . . . . ?
C12 C11 C16 C15 0.5(7) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C57 C42 C41 C40 -172.6(4) . . . . ?
C57 C58 C63 C62 179.6(5) . . . . ?
C57 C58 C59 C60 179.7(5) . . . . ?
C57 C64A C69A C68A -175.9(12) . . . . ?
C57 C64A C65A C66A 177.4(13) . . . . ?
C6 C5 C10 C17 93.7(5) . . . . ?
C6 C5 C10 C11 -30.7(7) . . . . ?
C18 C17 C10 C5 173.0(4) . . . . ?
C18 C17 C10 C11 -60.8(5) . . . . ?
C18 C17 C22 C21 -2.7(7) . . . . ?
C25 C24 C31 C32 -97.6(6) . . . . ?
C25 C24 C31 C36 83.0(6) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
C25 C30 C29 C28 -0.8(10) . . . . ?
C16 C11 C10 C5 83.0(6) . . . . ?
C16 C11 C10 C17 -41.6(6) . . . . ?
C16 C11 C12 C13 0.6(8) . . . . ?
C16 C15 C14 C13 0.3(8) . . . . ?
C21 C20 C19 C18 -2.5(8) . . . . ?
C31 C24 C25 C26 -165.0(5) . . . . ?
C31 C24 C25 C30 13.8(7) . . . . ?
C31 C32 C33 C34 -1.7(9) . . . . ?
C31 C36 C35 C34 -0.4(10) . . . . ?
C74 N3 C70 C71 -1.3(8) . . . . ?
C74 C73 C72 C71 -1.5(10) . . . . ?
C58 C57 C64A C69A 169.3(13) . . . . ?
C58 C57 C64A C65A -8(2) . . . . ?
C58 C57 C64B C65B -7(5) . . . . ?
C58 C57 C64B C69B 172(3) . . . . ?
C58 C63 C62 C61 1.5(9) . . . . ?
C58 C59 C60 C61 -0.1(10) . . . . ?
C26 C25 C30 C29 0.2(8) . . . . ?
C26 C27 C28 C29 -1.1(9) . . . . ?
C50 C43 C44 C45 89.1(6) . . . . ?
C50 C43 C44 C49 -89.0(6) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C50 C55 C54 C53 -1.0(9) . . . . ?
C51 C50 C55 C54 1.4(8) . . . . ?
C55 C50 C51 C52 -0.8(8) . . . . ?
C55 C54 C53 C52 -0.1(9) . . . . ?
C63 C58 C59 C60 0.8(8) . . . . ?
C32 C31 C36 C35 -0.3(8) . . . . ?
C32 C33 C34 C35 1.1(11) . . . . ?
C30 C25 C26 C27 -0.1(8) . . . . ?
C64A C57 C58 C63 -74.0(10) . . . . ?
C64A C57 C58 C59 107.1(10) . . . . ?
C64A C69A C68A C67A -2(2) . . . . ?
C64A C65A C66A C67A -1.7(18) . . . . ?
C27 C28 C29 C30 1.3(10) . . . . ?
C59 C58 C63 C62 -1.5(8) . . . . ?
C36 C31 C32 C33 1.3(8) . . . . ?
C36 C35 C34 C33 0.0(11) . . . . ?
C54 C53 C52 C51 0.7(10) . . . . ?
C62 C61 C60 C59 -0.1(10) . . . . ?
C60 C61 C62 C63 -0.6(10) . . . . ?
C69A C64A C65A C66A 0(2) . . . . ?
C65A C64A C69A C68A 2(3) . . . . ?
C66A C67A C68A C69A 0.0(17) . . . . ?
C68A C67A C66A C65A 1.7(16) . . . . ?
C67B C68B C69B C64B -2(5) . . . . ?
C68B C67B C66B C65B 2(4) . . . . ?
C68B C69B C64B C57 -173(3) . . . . ?
C68B C69B C64B C65B 7(6) . . . . ?
C64B C57 C58 C63 -71(2) . . . . ?
C64B C57 C58 C59 110(2) . . . . ?
C64B C65B C66B C67B 3(5) . . . . ?
C66B C67B C68B C69B -2(4) . . . . ?
C66B C65B C64B C57 172(3) . . . . ?
C66B C65B C64B C69B -7(6) . . . . ?

_olex2_date_sample_data_collection 2020-12-14
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM151
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.581
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bm176-2
_database_code_depnum_ccdc_archive 'CCDC 2143390'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM176
_chemical_formula_moiety         
'C29 H54 Cl2 N2 Pt S, 0.167[C5H12], 0.333[C5H12]'
_chemical_formula_sum            'C31.50 H60 Cl2 N2 Pt S'
_chemical_formula_weight         764.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H55 Cl2 N2 Pt S'
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.8125(4)
_cell_length_b                   31.8125(4)
_cell_length_c                   17.7813(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15584.4(5)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    15340
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.5130
_cell_measurement_theta_min      2.8940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7038
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
41 -6 2 0.0434
2 11 -24 0.0597
-41 4 1 0.0527
38 1 -2 0.0413
22 -43 -7 0.0380
-40 4 3 0.0508
-15 43 7 0.0575
4 -12 24 0.0874
30 -12 19 0.0850

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
41.2169 -5.5236 1.7900 -0.0428 -0.1747 0.9837
1.7478 11.0850 -23.8309 0.2241 0.9376 0.2659
-40.8425 4.3785 0.5389 0.0205 0.0817 -0.9964
38.0376 1.3690 -1.8531 -0.1065 0.0268 0.9939
22.2563 -43.0529 -6.9813 0.9655 -0.2309 0.1201
-40.3720 3.7722 2.6695 -0.0094 0.0009 -1.0000
-14.8478 42.6404 6.5291 -0.9704 0.2323 0.0664
4.3176 -11.9105 24.1483 -0.2312 -0.9653 -0.1215
29.9372 -12.2628 18.6020 -0.1934 -0.8114 0.5516

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33512
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.628
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  51.00   1.00   52.00    --   10.01 -19.00 150.00  121
  2  ω    -31.00  -6.00   1.00   52.00    --   10.01  19.00 -30.00   25
  3  ω    -42.00  21.00   1.00   52.00    --  -11.19 -77.00  90.00   63
  4  ω    -44.00  21.00   1.00   52.00    --  -11.19  77.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029921000
_diffrn_orient_matrix_UB_12      -0.0208407000
_diffrn_orient_matrix_UB_13      -0.0193191000
_diffrn_orient_matrix_UB_21      -0.0013543000
_diffrn_orient_matrix_UB_22      0.0102842000
_diffrn_orient_matrix_UB_23      -0.0346588000
_diffrn_orient_matrix_UB_31      0.0255306000
_diffrn_orient_matrix_UB_32      0.0110794000
_diffrn_orient_matrix_UB_33      -0.0041311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7542
_reflns_number_total             8413
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         8.993
_refine_diff_density_min         -3.248
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.055
_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)+(0.0174P)²+461.4310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C4(H4), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44930(2) 0.34367(2) 0.39171(2) 0.01671(6) Uani 1 1 d . . . . .
Cl1 Cl 0.37456(5) 0.27425(5) 0.41162(7) 0.0219(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45951(5) 0.31071(5) 0.27852(8) 0.0254(3) Uani 1 1 d . . . . .
S1 S 0.52353(5) 0.41065(5) 0.38255(8) 0.0237(3) Uani 1 1 d . . . . .
N1 N 0.42454(14) 0.40522(15) 0.4882(2) 0.0147(8) Uani 1 1 d . . . . .
N2 N 0.44082(14) 0.35923(14) 0.5560(2) 0.0141(8) Uani 1 1 d . . . . .
C1 C 0.43826(17) 0.37136(16) 0.4838(3) 0.0142(9) Uani 1 1 d . . . . .
C2 C 0.41776(18) 0.41369(18) 0.5622(3) 0.0172(10) Uani 1 1 d . . . . .
H2 H 0.407951 0.435694 0.579714 0.021 Uiso 1 1 calc R U . . .
C3 C 0.42767(18) 0.38485(18) 0.6046(3) 0.0164(10) Uani 1 1 d . . . . .
H3 H 0.426009 0.382408 0.657921 0.020 Uiso 1 1 calc R U . . .
C4 C 0.41560(17) 0.42925(17) 0.4236(3) 0.0151(9) Uani 1 1 d . . . . .
H4 H 0.426354 0.419793 0.376947 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4471(2) 0.48455(18) 0.4326(3) 0.0220(11) Uani 1 1 d . . . . .
H5A H 0.435481 0.494649 0.476937 0.026 Uiso 1 1 calc R U . . .
H5B H 0.480900 0.492663 0.442807 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4471(2) 0.51406(19) 0.3642(3) 0.0238(11) Uani 1 1 d . . . . .
H6A H 0.413100 0.504609 0.352073 0.029 Uiso 1 1 calc R U . . .
H6B H 0.464290 0.548895 0.377907 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4707(2) 0.5075(2) 0.2944(3) 0.0266(12) Uani 1 1 d . . . . .
H7A H 0.456939 0.472279 0.285226 0.032 Uiso 1 1 calc R U . . .
H7B H 0.505888 0.521539 0.304089 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4642(3) 0.5309(2) 0.2227(4) 0.0399(17) Uani 1 1 d . . . . .
H8A H 0.473325 0.564840 0.234115 0.048 Uiso 1 1 calc R U . . .
H8B H 0.486778 0.531657 0.183633 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4134(3) 0.5048(2) 0.1917(4) 0.0437(18) Uani 1 1 d . . . . .
H9A H 0.410874 0.524841 0.151152 0.052 Uiso 1 1 calc R U . . .
H9B H 0.390502 0.501614 0.232039 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3979(3) 0.4541(2) 0.1601(4) 0.0422(17) Uani 1 1 d . . . . .
H10A H 0.407905 0.457282 0.106718 0.051 Uiso 1 1 calc R U . . .
H10B H 0.415255 0.440372 0.187958 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3430(3) 0.4185(2) 0.1654(3) 0.0386(16) Uani 1 1 d . . . . .
H11A H 0.325606 0.433828 0.142550 0.046 Uiso 1 1 calc R U . . .
H11B H 0.335070 0.389137 0.135716 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3246(2) 0.4032(2) 0.2460(3) 0.0297(13) Uani 1 1 d . . . . .
H12A H 0.333906 0.432599 0.276412 0.036 Uiso 1 1 calc R U . . .
H12B H 0.288674 0.383788 0.245153 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3442(2) 0.3734(2) 0.2839(3) 0.0270(12) Uani 1 1 d . . . . .
H13A H 0.379817 0.390126 0.276724 0.032 Uiso 1 1 calc R U . . .
H13B H 0.330053 0.341378 0.258885 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3330(2) 0.36561(19) 0.3684(3) 0.0233(11) Uani 1 1 d . . . . .
H14A H 0.297833 0.352973 0.375908 0.028 Uiso 1 1 calc R U . . .
H14B H 0.340357 0.340598 0.386664 0.028 Uiso 1 1 calc R U . . .
C15 C 0.36129(18) 0.41134(19) 0.4159(3) 0.0203(10) Uani 1 1 d . . . . .
H15A H 0.346770 0.404962 0.466759 0.024 Uiso 1 1 calc R U . . .
H15B H 0.357368 0.437621 0.393274 0.024 Uiso 1 1 calc R U . . .
C16 C 0.44980(17) 0.31989(17) 0.5805(3) 0.0155(9) Uani 1 1 d . . . . .
H16 H 0.459186 0.307865 0.535138 0.019 Uiso 1 1 calc R U . . .
C17 C 0.40239(19) 0.27810(19) 0.6108(3) 0.0200(10) Uani 1 1 d . . . . .
H17A H 0.376676 0.269705 0.572764 0.024 Uiso 1 1 calc R U . . .
H17B H 0.393097 0.289451 0.656373 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4039(2) 0.2321(2) 0.6308(3) 0.0259(12) Uani 1 1 d . . . . .
H18A H 0.429158 0.240208 0.669519 0.031 Uiso 1 1 calc R U . . .
H18B H 0.372278 0.208231 0.653103 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4143(2) 0.2084(2) 0.5642(3) 0.0278(12) Uani 1 1 d . . . . .
H19A H 0.440919 0.233929 0.533886 0.033 Uiso 1 1 calc R U . . .
H19B H 0.385054 0.192371 0.531850 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4285(2) 0.1707(2) 0.5879(4) 0.0312(13) Uani 1 1 d . . . . .
H20A H 0.405165 0.149044 0.626262 0.037 Uiso 1 1 calc R U . . .
H20B H 0.425745 0.150569 0.543674 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4795(2) 0.1930(2) 0.6195(4) 0.0349(15) Uani 1 1 d . . . . .
H21A H 0.482960 0.167233 0.645292 0.042 Uiso 1 1 calc R U . . .
H21B H 0.484035 0.217510 0.657718 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5196(2) 0.2169(2) 0.5607(4) 0.0381(15) Uani 1 1 d . . . . .
H22A H 0.508687 0.231209 0.521181 0.046 Uiso 1 1 calc R U . . .
H22B H 0.524466 0.191574 0.536811 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5683(3) 0.2566(2) 0.5915(4) 0.0388(15) Uani 1 1 d . . . . .
H23A H 0.592718 0.267353 0.550712 0.047 Uiso 1 1 calc R U . . .
H23B H 0.578901 0.242481 0.631848 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5674(2) 0.3010(2) 0.6230(4) 0.0303(13) Uani 1 1 d . . . . .
H24A H 0.542819 0.290204 0.663471 0.036 Uiso 1 1 calc R U . . .
H24B H 0.599415 0.323211 0.645786 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5561(2) 0.3293(2) 0.5648(3) 0.0263(12) Uani 1 1 d . . . . .
H25A H 0.528882 0.305940 0.532871 0.032 Uiso 1 1 calc R U . . .
H25B H 0.584764 0.347384 0.531928 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5426(2) 0.3651(2) 0.5991(3) 0.0245(11) Uani 1 1 d . . . . .
H26A H 0.543269 0.387120 0.559199 0.029 Uiso 1 1 calc R U . . .
H26B H 0.567231 0.385125 0.637254 0.029 Uiso 1 1 calc R U . . .
C27 C 0.49237(19) 0.33977(19) 0.6360(3) 0.0202(10) Uani 1 1 d . . . . .
H27A H 0.489957 0.363096 0.670078 0.024 Uiso 1 1 calc R U . . .
H27B H 0.489340 0.312597 0.667167 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5315(2) 0.4339(2) 0.2886(3) 0.0310(13) Uani 1 1 d . . . . .
H28A H 0.526209 0.408293 0.252733 0.047 Uiso 1 1 calc R U . . .
H28B H 0.564620 0.461299 0.282755 0.047 Uiso 1 1 calc R U . . .
H28C H 0.508190 0.444818 0.278888 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5656(2) 0.3884(2) 0.3771(4) 0.0368(15) Uani 1 1 d . . . . .
H29A H 0.563730 0.370902 0.423481 0.055 Uiso 1 1 calc R U . . .
H29B H 0.598590 0.415793 0.370860 0.055 Uiso 1 1 calc R U . . .
H29C H 0.557214 0.366401 0.334076 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3248(13) . ?
Pt1 Cl2 2.3657(13) . ?
Pt1 S1 2.2610(14) . ?
Pt1 C1 1.972(5) . ?
S1 C28 1.793(6) . ?
S1 C29 1.801(6) . ?
N1 C1 1.352(6) . ?
N1 C2 1.381(6) . ?
N1 C4 1.484(6) . ?
N2 C1 1.354(6) . ?
N2 C3 1.389(6) . ?
N2 C16 1.482(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(7) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.537(7) . ?
C4 C15 1.531(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.536(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.521(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.541(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.507(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.540(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.537(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.536(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C17 1.526(7) . ?
C16 C27 1.534(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.527(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.536(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.527(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.532(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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 Cl2 90.60(5) . . ?
S1 Pt1 Cl1 175.16(5) . . ?
S1 Pt1 Cl2 92.65(5) . . ?
C1 Pt1 Cl1 88.40(14) . . ?
C1 Pt1 Cl2 177.29(14) . . ?
C1 Pt1 S1 88.51(14) . . ?
C28 S1 Pt1 108.8(2) . . ?
C28 S1 C29 97.6(3) . . ?
C29 S1 Pt1 105.3(2) . . ?
C1 N1 C2 110.8(4) . . ?
C1 N1 C4 125.9(4) . . ?
C2 N1 C4 123.2(4) . . ?
C1 N2 C3 110.2(4) . . ?
C1 N2 C16 125.7(4) . . ?
C3 N2 C16 123.6(4) . . ?
N1 C1 Pt1 127.2(4) . . ?
N1 C1 N2 105.1(4) . . ?
N2 C1 Pt1 127.6(3) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.1(4) . . ?
C2 C3 H3 126.5 . . ?
N1 C4 H4 107.8 . . ?
N1 C4 C5 109.1(4) . . ?
N1 C4 C15 110.5(4) . . ?
C5 C4 H4 107.8 . . ?
C15 C4 H4 107.8 . . ?
C15 C4 C5 113.8(4) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 114.8(4) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.2(5) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.4(5) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.9(5) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.7(7) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.5(7) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.9(5) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.6(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.5(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.1(4) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C4 C15 H15A 108.5 . . ?
C4 C15 H15B 108.5 . . ?
C14 C15 C4 115.0(4) . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N2 C16 H16 107.8 . . ?
N2 C16 C17 108.4(4) . . ?
N2 C16 C27 110.1(4) . . ?
C17 C16 H16 107.8 . . ?
C17 C16 C27 114.6(4) . . ?
C27 C16 H16 107.8 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C16 C17 C18 115.2(4) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.2(5) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 113.1(5) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.7(5) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.2(6) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 C23 114.6(6) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114.4(5) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.5(6) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C24 C25 C26 113.9(5) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 112.7(5) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C16 C27 H27A 108.6 . . ?
C16 C27 H27B 108.6 . . ?
C26 C27 C16 114.5(4) . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
N1 C2 C3 N2 0.4(5) . . . . ?
N1 C4 C5 C6 171.7(4) . . . . ?
N1 C4 C15 C14 -87.5(5) . . . . ?
N2 C16 C17 C18 173.6(4) . . . . ?
N2 C16 C27 C26 -81.8(5) . . . . ?
C1 N1 C2 C3 0.4(6) . . . . ?
C1 N1 C4 C5 -125.2(5) . . . . ?
C1 N1 C4 C15 109.0(5) . . . . ?
C1 N2 C3 C2 -1.1(6) . . . . ?
C1 N2 C16 C17 -107.0(5) . . . . ?
C1 N2 C16 C27 126.9(5) . . . . ?
C2 N1 C1 Pt1 176.6(3) . . . . ?
C2 N1 C1 N2 -1.0(5) . . . . ?
C2 N1 C4 C5 57.5(6) . . . . ?
C2 N1 C4 C15 -68.3(6) . . . . ?
C3 N2 C1 Pt1 -176.3(3) . . . . ?
C3 N2 C1 N1 1.3(5) . . . . ?
C3 N2 C16 C17 64.5(6) . . . . ?
C3 N2 C16 C27 -61.7(6) . . . . ?
C4 N1 C1 Pt1 -1.0(7) . . . . ?
C4 N1 C1 N2 -178.6(4) . . . . ?
C4 N1 C2 C3 178.0(4) . . . . ?
C4 C5 C6 C7 -66.5(6) . . . . ?
C5 C4 C15 C14 149.4(5) . . . . ?
C5 C6 C7 C8 171.4(5) . . . . ?
C6 C7 C8 C9 -71.7(7) . . . . ?
C7 C8 C9 C10 -67.6(8) . . . . ?
C8 C9 C10 C11 151.0(6) . . . . ?
C9 C10 C11 C12 -69.2(8) . . . . ?
C10 C11 C12 C13 -65.7(7) . . . . ?
C11 C12 C13 C14 170.0(5) . . . . ?
C12 C13 C14 C15 -70.5(6) . . . . ?
C13 C14 C15 C4 -70.8(6) . . . . ?
C15 C4 C5 C6 -64.5(6) . . . . ?
C16 N2 C1 Pt1 -3.9(7) . . . . ?
C16 N2 C1 N1 173.7(4) . . . . ?
C16 N2 C3 C2 -173.7(4) . . . . ?
C16 C17 C18 C19 -62.3(7) . . . . ?
C17 C16 C27 C26 155.7(4) . . . . ?
C17 C18 C19 C20 165.2(5) . . . . ?
C18 C19 C20 C21 -74.1(7) . . . . ?
C19 C20 C21 C22 -73.0(7) . . . . ?
C20 C21 C22 C23 155.2(5) . . . . ?
C21 C22 C23 C24 -64.5(8) . . . . ?
C22 C23 C24 C25 -63.7(8) . . . . ?
C23 C24 C25 C26 165.3(5) . . . . ?
C24 C25 C26 C27 -71.7(6) . . . . ?
C25 C26 C27 C16 -75.8(6) . . . . ?
C27 C16 C17 C18 -62.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 372 electrons were 
found in a volume of 2106Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[C5H12] and 6[C5H12] per Unit Cell 
which account for 378 electrons 
per unit cell.
;
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 0.000 0.000 0.000 202.6 44.9 '1 C5H12'
2 0.000 0.000 0.500 498.5 78.7 '2 C5H12'
3 0.333 0.667 0.167 498.5 78.7 '2 C5H12'
4 0.333 0.667 0.667 202.6 44.9 '1 C5H12'
5 0.667 0.333 0.833 498.5 78.7 '2 C5H12'
6 0.667 0.333 0.333 202.6 44.9 '1 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-02-02
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM176
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bm396
_database_code_depnum_ccdc_archive 'CCDC 2143394'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM396
_chemical_formula_moiety         'C31 H44 Cl2 N2 Pt S'
_chemical_formula_sum            'C31 H44 Cl2 N2 Pt S'
_chemical_formula_weight         742.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H44 Cl2 N2 Pt S'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.1717(3)
_cell_length_b                   14.7355(2)
_cell_length_c                   21.1479(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6286.00(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5660
_cell_measurement_theta_min      3.0790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.723
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-27 5 8 0.0596
-9 -1 -28 0.0888
16 -4 -24 0.0644
14 0 26 0.1115
-17 8 21 0.0836
-4 20 8 0.0785
19 2 -22 0.0793
14 -12 -19 0.0609
-3 -21 0 0.0447
22 -5 -17 0.0939
26 -3 11 0.1230

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion into DCM'
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.136
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-26.7228 4.6116 7.7668 0.1228 0.5160 0.8477
-8.5730 -0.6209 -28.4148 0.2011 0.8387 -0.5061
15.9240 -4.0650 -24.0064 0.0282 0.1146 -0.9930
14.2176 -0.4183 25.8152 -0.2220 -0.9268 0.3029
-16.9392 8.3916 20.7020 0.2001 -0.0466 0.9787
-3.6189 19.8835 7.7506 0.8575 -0.2046 0.4719
19.4195 1.9648 -21.6022 0.2924 -0.0712 -0.9536
14.4831 -12.2859 -18.6405 -0.4013 0.0949 -0.9110
-3.2182 -20.6393 -0.1568 -0.9634 0.2304 -0.1371
22.2921 -4.6290 -17.2834 -0.0481 -0.1948 -0.9797
26.1503 -3.2851 10.7288 -0.2169 -0.9040 -0.3683

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.771
_diffrn_reflns_theta_min         2.447
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  79.00   1.00    8.00    --   -8.69   0.00 120.00  176
  2  ω    -15.00  32.00   1.00    8.00    --   -8.69 -99.00-180.00   47
  3  ω    -42.00 -17.00   1.00    8.00    --    7.83 -77.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0010024000
_diffrn_orient_matrix_UB_12      0.0465848000
_diffrn_orient_matrix_UB_13      -0.0083987000
_diffrn_orient_matrix_UB_21      -0.0266850000
_diffrn_orient_matrix_UB_22      -0.0068399000
_diffrn_orient_matrix_UB_23      -0.0213153000
_diffrn_orient_matrix_UB_31      -0.0228744000
_diffrn_orient_matrix_UB_32      0.0100248000
_diffrn_orient_matrix_UB_33      0.0244939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5882
_reflns_number_total             7423
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_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     342
_refine_ls_number_reflns         7423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.054
_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)+(0.0100P)²+4.3240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0472
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60414(2) 0.55670(2) 0.31739(2) 0.01267(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50798(3) 0.64046(6) 0.30657(4) 0.02366(18) Uani 1 1 d . . . . .
Cl2 Cl 0.69817(4) 0.47103(5) 0.32959(3) 0.02233(17) Uani 1 1 d . . . . .
S1 S 0.55032(4) 0.44288(6) 0.25871(4) 0.02367(19) Uani 1 1 d . . . . .
N1 N 0.69097(11) 0.71755(17) 0.34040(10) 0.0139(5) Uani 1 1 d . . . . .
N2 N 0.63368(11) 0.68998(17) 0.42395(10) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.64544(13) 0.6580(2) 0.36464(12) 0.0127(6) Uani 1 1 d . . . . .
C2 C 0.70609(14) 0.7851(2) 0.38333(13) 0.0180(7) Uani 1 1 d . . . . .
H2 H 0.735781 0.834324 0.377106 0.022 Uiso 1 1 calc R U . . .
C3 C 0.67050(14) 0.7674(2) 0.43569(14) 0.0192(7) Uani 1 1 d . . . . .
H3 H 0.670611 0.801790 0.473708 0.023 Uiso 1 1 calc R U . . .
C4 C 0.72688(14) 0.7023(2) 0.28186(13) 0.0151(7) Uani 1 1 d . . . . .
C5 C 0.78986(14) 0.6618(2) 0.28630(13) 0.0165(7) Uani 1 1 d . . . . .
C6 C 0.82286(15) 0.6450(2) 0.22988(14) 0.0226(7) Uani 1 1 d . . . . .
H6 H 0.865283 0.616994 0.230791 0.027 Uiso 1 1 calc R U . . .
C7 C 0.79498(16) 0.6682(2) 0.17246(14) 0.0267(8) Uani 1 1 d . . . . .
H7 H 0.818117 0.655299 0.134378 0.032 Uiso 1 1 calc R U . . .
C8 C 0.73368(15) 0.7101(2) 0.16992(13) 0.0225(8) Uani 1 1 d . . . . .
H8 H 0.715364 0.726002 0.130044 0.027 Uiso 1 1 calc R U . . .
C9 C 0.69844(14) 0.7293(2) 0.22484(13) 0.0184(7) Uani 1 1 d . . . . .
C10 C 0.82275(14) 0.6417(2) 0.34986(14) 0.0213(7) Uani 1 1 d . . . . .
H10 H 0.787278 0.639323 0.382851 0.026 Uiso 1 1 calc R U . . .
C11 C 0.86005(16) 0.5514(2) 0.35109(17) 0.0314(8) Uani 1 1 d . . . . .
H11A H 0.829303 0.501872 0.341317 0.047 Uiso 1 1 calc R U . . .
H11B H 0.879120 0.541901 0.393189 0.047 Uiso 1 1 calc R U . . .
H11C H 0.895631 0.552615 0.319550 0.047 Uiso 1 1 calc R U . . .
C12 C 0.87079(16) 0.7184(2) 0.36731(15) 0.0292(8) Uani 1 1 d . . . . .
H12A H 0.907900 0.718963 0.337402 0.044 Uiso 1 1 calc R U . . .
H12B H 0.887683 0.708566 0.410217 0.044 Uiso 1 1 calc R U . . .
H12C H 0.847492 0.776707 0.365467 0.044 Uiso 1 1 calc R U . . .
C13 C 0.63426(15) 0.7837(2) 0.22215(14) 0.0210(7) Uani 1 1 d . . . . .
H13 H 0.610291 0.774433 0.263036 0.025 Uiso 1 1 calc R U . . .
C14 C 0.65037(16) 0.8847(2) 0.21627(16) 0.0297(8) Uani 1 1 d . . . . .
H14A H 0.678222 0.903391 0.251925 0.044 Uiso 1 1 calc R U . . .
H14B H 0.609123 0.919806 0.216546 0.044 Uiso 1 1 calc R U . . .
H14C H 0.674103 0.895569 0.176550 0.044 Uiso 1 1 calc R U . . .
C15 C 0.58787(16) 0.7548(3) 0.16856(16) 0.0346(9) Uani 1 1 d . . . . .
H15A H 0.609405 0.766111 0.127781 0.052 Uiso 1 1 calc R U . . .
H15B H 0.546636 0.789812 0.171015 0.052 Uiso 1 1 calc R U . . .
H15C H 0.577843 0.689988 0.172579 0.052 Uiso 1 1 calc R U . . .
C16 C 0.59560(13) 0.6437(2) 0.47277(12) 0.0126(6) Uani 1 1 d . . . . .
C17 C 0.53300(14) 0.6789(2) 0.48869(13) 0.0167(7) Uani 1 1 d . . . . .
C18 C 0.49910(14) 0.6342(2) 0.53685(13) 0.0196(7) Uani 1 1 d . . . . .
H18 H 0.456497 0.655417 0.548999 0.024 Uiso 1 1 calc R U . . .
C19 C 0.52564(16) 0.5601(2) 0.56731(13) 0.0219(7) Uani 1 1 d . . . . .
H19 H 0.500860 0.529936 0.599221 0.026 Uiso 1 1 calc R U . . .
C20 C 0.58821(15) 0.5295(2) 0.55161(13) 0.0205(7) Uani 1 1 d . . . . .
H20 H 0.606484 0.479178 0.573670 0.025 Uiso 1 1 calc R U . . .
C21 C 0.62501(14) 0.5711(2) 0.50394(13) 0.0160(7) Uani 1 1 d . . . . .
C22 C 0.50490(14) 0.7631(2) 0.45773(14) 0.0200(7) Uani 1 1 d . . . . .
H22 H 0.529906 0.773784 0.417576 0.024 Uiso 1 1 calc R U . . .
C23 C 0.43150(14) 0.7524(3) 0.44093(15) 0.0300(8) Uani 1 1 d . . . . .
H23A H 0.425714 0.698794 0.414022 0.045 Uiso 1 1 calc R U . . .
H23B H 0.416220 0.806447 0.418244 0.045 Uiso 1 1 calc R U . . .
H23C H 0.405565 0.744934 0.479776 0.045 Uiso 1 1 calc R U . . .
C24 C 0.51483(17) 0.8465(2) 0.50039(16) 0.0317(8) Uani 1 1 d . . . . .
H24A H 0.491654 0.837080 0.540582 0.048 Uiso 1 1 calc R U . . .
H24B H 0.496920 0.900450 0.479333 0.048 Uiso 1 1 calc R U . . .
H24C H 0.562256 0.855183 0.508451 0.048 Uiso 1 1 calc R U . . .
C25 C 0.69592(15) 0.5413(2) 0.48979(13) 0.0228(8) Uani 1 1 d . . . . .
H25 H 0.705674 0.558500 0.445000 0.027 Uiso 1 1 calc R U . . .
C26 C 0.74488(17) 0.5930(3) 0.53186(16) 0.0456(11) Uani 1 1 d . . . . .
H26A H 0.739646 0.658355 0.525023 0.068 Uiso 1 1 calc R U . . .
H26B H 0.790270 0.574922 0.521140 0.068 Uiso 1 1 calc R U . . .
H26C H 0.736052 0.578667 0.576323 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7062(2) 0.4392(3) 0.49546(17) 0.0444(11) Uani 1 1 d . . . . .
H27A H 0.701066 0.420826 0.539725 0.067 Uiso 1 1 calc R U . . .
H27B H 0.750855 0.423493 0.480838 0.067 Uiso 1 1 calc R U . . .
H27C H 0.673292 0.407560 0.469445 0.067 Uiso 1 1 calc R U . . .
C28 C 0.60968(16) 0.3646(2) 0.22556(14) 0.0251(8) Uani 1 1 d . . . . .
H28A H 0.639224 0.341059 0.259145 0.030 Uiso 1 1 calc R U . . .
H28B H 0.586488 0.312677 0.205753 0.030 Uiso 1 1 calc R U . . .
C29 C 0.64953(15) 0.4154(2) 0.17665(14) 0.0274(8) Uani 1 1 d . . . . .
H29A H 0.663214 0.373423 0.142499 0.033 Uiso 1 1 calc R U . . .
H29B H 0.689991 0.440847 0.196322 0.033 Uiso 1 1 calc R U . . .
C30 C 0.60751(17) 0.4916(3) 0.14930(16) 0.0337(9) Uani 1 1 d . . . . .
H30A H 0.603281 0.483646 0.102992 0.040 Uiso 1 1 calc R U . . .
H30B H 0.629345 0.550688 0.157295 0.040 Uiso 1 1 calc R U . . .
C31 C 0.53897(16) 0.4911(3) 0.17952(15) 0.0293(8) Uani 1 1 d . . . . .
H31A H 0.507944 0.453556 0.154423 0.035 Uiso 1 1 calc R U . . .
H31B H 0.521076 0.553567 0.182301 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3104(7) . ?
Pt1 Cl2 2.2930(7) . ?
Pt1 S1 2.3520(8) . ?
Pt1 C1 1.980(3) . ?
S1 C28 1.804(3) . ?
S1 C31 1.834(3) . ?
N1 C1 1.370(4) . ?
N1 C2 1.381(4) . ?
N1 C4 1.452(3) . ?
N2 C1 1.361(3) . ?
N2 C3 1.384(4) . ?
N2 C16 1.457(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(4) . ?
C4 C9 1.393(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.528(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(4) . ?
C9 C13 1.524(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(5) . ?
C10 C12 1.534(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.528(5) . ?
C13 C15 1.530(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.406(4) . ?
C16 C21 1.390(4) . ?
C17 C18 1.392(4) . ?
C17 C22 1.514(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 C25 1.526(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.531(4) . ?
C22 C24 1.538(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.532(5) . ?
C25 C27 1.524(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.509(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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 S1 86.63(3) . . ?
Cl2 Pt1 Cl1 178.60(3) . . ?
Cl2 Pt1 S1 92.79(3) . . ?
C1 Pt1 Cl1 90.03(8) . . ?
C1 Pt1 Cl2 90.58(8) . . ?
C1 Pt1 S1 176.44(8) . . ?
C28 S1 Pt1 110.76(11) . . ?
C28 S1 C31 88.62(15) . . ?
C31 S1 Pt1 105.25(12) . . ?
C1 N1 C2 111.3(2) . . ?
C1 N1 C4 123.7(2) . . ?
C2 N1 C4 124.2(2) . . ?
C1 N2 C3 110.9(2) . . ?
C1 N2 C16 125.7(2) . . ?
C3 N2 C16 122.8(2) . . ?
N1 C1 Pt1 125.18(19) . . ?
N2 C1 Pt1 130.8(2) . . ?
N2 C1 N1 103.9(2) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 H3 126.3 . . ?
C5 C4 N1 117.3(2) . . ?
C9 C4 N1 119.2(3) . . ?
C9 C4 C5 123.4(3) . . ?
C4 C5 C10 122.2(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C10 120.8(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 122.2(3) . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C13 120.7(3) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 113.4(3) . . ?
C5 C10 C12 110.0(3) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 109.0(3) . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 109.6(3) . . ?
C9 C13 C15 113.6(3) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 109.9(3) . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.1(3) . . ?
C21 C16 N2 118.1(2) . . ?
C21 C16 C17 123.6(3) . . ?
C16 C17 C22 122.3(3) . . ?
C18 C17 C16 116.2(3) . . ?
C18 C17 C22 121.3(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 117.0(3) . . ?
C16 C21 C25 121.9(3) . . ?
C20 C21 C25 121.0(3) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 112.2(3) . . ?
C17 C22 C24 110.7(2) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 110.2(3) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.3 . . ?
C21 C25 C26 110.4(3) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 C21 113.3(3) . . ?
C27 C25 H25 107.3 . . ?
C27 C25 C26 110.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 110.2 . . ?
S1 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 S1 107.6(2) . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C28 C29 C30 109.3(3) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C31 110.0(3) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
S1 C31 H31A 110.6 . . ?
S1 C31 H31B 110.6 . . ?
C30 C31 S1 105.8(2) . . ?
C30 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?

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 S1 C28 C29 -67.2(2) . . . . ?
Pt1 S1 C31 C30 72.9(2) . . . . ?
S1 C28 C29 C30 -28.0(3) . . . . ?
N1 C2 C3 N2 -0.5(3) . . . . ?
N1 C4 C5 C6 178.0(3) . . . . ?
N1 C4 C5 C10 -5.2(4) . . . . ?
N1 C4 C9 C8 -177.6(3) . . . . ?
N1 C4 C9 C13 6.9(4) . . . . ?
N2 C16 C17 C18 -178.2(2) . . . . ?
N2 C16 C17 C22 -1.0(4) . . . . ?
N2 C16 C21 C20 178.3(2) . . . . ?
N2 C16 C21 C25 2.0(4) . . . . ?
C1 N1 C2 C3 0.9(3) . . . . ?
C1 N1 C4 C5 -94.2(3) . . . . ?
C1 N1 C4 C9 86.8(4) . . . . ?
C1 N2 C3 C2 0.0(3) . . . . ?
C1 N2 C16 C17 -108.8(3) . . . . ?
C1 N2 C16 C21 75.5(4) . . . . ?
C2 N1 C1 Pt1 174.8(2) . . . . ?
C2 N1 C1 N2 -0.8(3) . . . . ?
C2 N1 C4 C5 74.5(4) . . . . ?
C2 N1 C4 C9 -104.4(3) . . . . ?
C3 N2 C1 Pt1 -174.8(2) . . . . ?
C3 N2 C1 N1 0.5(3) . . . . ?
C3 N2 C16 C17 80.7(3) . . . . ?
C3 N2 C16 C21 -95.0(3) . . . . ?
C4 N1 C1 Pt1 -15.1(4) . . . . ?
C4 N1 C1 N2 169.2(2) . . . . ?
C4 N1 C2 C3 -169.1(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C4 C5 C10 C11 140.9(3) . . . . ?
C4 C5 C10 C12 -96.6(3) . . . . ?
C4 C9 C13 C14 95.9(3) . . . . ?
C4 C9 C13 C15 -140.7(3) . . . . ?
C5 C4 C9 C8 3.5(5) . . . . ?
C5 C4 C9 C13 -172.0(3) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C5 C10 C11 -42.4(4) . . . . ?
C6 C5 C10 C12 80.0(4) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C4 -1.6(5) . . . . ?
C7 C8 C9 C13 173.9(3) . . . . ?
C8 C9 C13 C14 -79.4(4) . . . . ?
C8 C9 C13 C15 44.0(4) . . . . ?
C9 C4 C5 C6 -3.1(5) . . . . ?
C9 C4 C5 C10 173.7(3) . . . . ?
C10 C5 C6 C7 -176.0(3) . . . . ?
C16 N2 C1 Pt1 13.7(4) . . . . ?
C16 N2 C1 N1 -171.0(2) . . . . ?
C16 N2 C3 C2 171.8(3) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C16 C17 C22 C23 137.1(3) . . . . ?
C16 C17 C22 C24 -99.4(3) . . . . ?
C16 C21 C25 C26 88.9(4) . . . . ?
C16 C21 C25 C27 -146.0(3) . . . . ?
C17 C16 C21 C20 2.9(4) . . . . ?
C17 C16 C21 C25 -173.5(3) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C18 C17 C22 C23 -45.9(4) . . . . ?
C18 C17 C22 C24 77.6(4) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C19 C20 C21 C25 175.7(3) . . . . ?
C20 C21 C25 C26 -87.3(4) . . . . ?
C20 C21 C25 C27 37.7(4) . . . . ?
C21 C16 C17 C18 -2.7(4) . . . . ?
C21 C16 C17 C22 174.5(3) . . . . ?
C22 C17 C18 C19 -176.9(3) . . . . ?
C28 S1 C31 C30 -38.2(3) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 S1 28.3(3) . . . . ?
C31 S1 C28 C29 38.6(2) . . . . ?

_olex2_date_sample_data_collection 2022-01-06
_olex2_exptl_crystal_mounting_method 'Litho loop'
_olex2_submission_original_sample_id BM396
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.196
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bm171
_database_code_depnum_ccdc_archive 'CCDC 2143389'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H62 Cl2 N2 O2 Pt S, 2[C5H12]'
_chemical_formula_sum            'C81 H86 Cl2 N2 O2 Pt S'
_chemical_formula_weight         1417.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C71 H62 Cl2 N2 O2 Pt S'
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.8483(3)
_cell_length_b                   19.1553(3)
_cell_length_c                   37.0561(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13378.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23652
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.5610
_cell_measurement_theta_min      3.0260
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    2.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 20 -34 0.0493
-20 -5 33 0.0614
-1 -20 36 0.0913
17 -19 12 0.1383
22 1 -30 0.0715
1 12 -47 0.0601
-12 -23 -12 0.0279
2 -5 51 0.0814
12 22 20 0.0539

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in THF'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.3777 20.3868 -34.1839 0.0632 0.2675 0.9615
-19.9453 -4.6844 33.3021 0.1604 0.6680 -0.7267
-1.1928 -19.5615 35.9583 -0.0390 -0.1661 -0.9853
17.4205 -19.4146 12.3225 -0.1993 -0.8346 -0.5135
21.8829 1.1767 -29.5563 -0.1860 -0.7752 0.6037
1.4771 11.8316 -46.8729 0.3007 -0.0708 0.9511
-12.4567 -22.9467 -12.4396 0.8536 -0.2049 -0.4790
2.1868 -5.1859 51.0822 -0.5563 0.1321 -0.8204
12.4425 21.5448 19.7269 -0.9133 0.2190 0.3434

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            85803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.730
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  40.00   0.50   35.00    --    7.76 -77.00 -60.00  164
  2  ω    -15.00  49.00   0.50   35.00    --    7.76 -99.00-150.00  128
  3  ω    -33.00  57.00   0.50   35.00    --   -8.62  38.00  60.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233714000
_diffrn_orient_matrix_UB_12      -0.0181510000
_diffrn_orient_matrix_UB_13      -0.0117329000
_diffrn_orient_matrix_UB_21      -0.0285175000
_diffrn_orient_matrix_UB_22      0.0211804000
_diffrn_orient_matrix_UB_23      0.0059572000
_diffrn_orient_matrix_UB_31      0.0074923000
_diffrn_orient_matrix_UB_32      0.0243459000
_diffrn_orient_matrix_UB_33      -0.0139095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11074
_reflns_number_total             15561
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.488
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         15561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.024
_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)+(0.0320P)²+46.3436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.59702(2) 0.55259(2) 0.43301(2) 0.02628(6) Uani 1 1 d . . . . .
Cl1 Cl 0.71682(6) 0.56841(6) 0.44175(3) 0.0322(3) Uani 1 1 d . . . . .
Cl2 Cl 0.47709(6) 0.53739(7) 0.42421(3) 0.0377(3) Uani 1 1 d . . . . .
S1 S 0.58702(7) 0.48213(7) 0.48431(4) 0.0438(3) Uani 1 1 d . . . . .
O1 O 0.38384(16) 0.7946(2) 0.49575(9) 0.0394(9) Uani 1 1 d . . . . .
O2 O 0.78773(17) 0.38289(16) 0.31642(9) 0.0370(8) Uani 1 1 d . . . . .
N1 N 0.57064(18) 0.68712(18) 0.39302(9) 0.0216(7) Uani 1 1 d . . . . .
N2 N 0.63896(18) 0.61909(18) 0.36234(9) 0.0218(8) Uani 1 1 d . . . . .
C1 C 0.6006(2) 0.6226(2) 0.39337(11) 0.0198(8) Uani 1 1 d . . . . .
C2 C 0.5916(2) 0.7234(2) 0.36231(11) 0.0245(9) Uani 1 1 d . . . . .
H2 H 0.578690 0.769807 0.356160 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6333(2) 0.6808(2) 0.34298(12) 0.0246(9) Uani 1 1 d . . . . .
H3 H 0.654804 0.690976 0.320395 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5210(2) 0.7146(2) 0.41908(11) 0.0229(9) Uani 1 1 d . . . . .
C5 C 0.5451(2) 0.7332(2) 0.45380(12) 0.0255(10) Uani 1 1 d . . . . .
C6 C 0.4964(2) 0.7592(2) 0.47809(12) 0.0274(10) Uani 1 1 d . . . . .
H6 H 0.512010 0.772095 0.501548 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4255(2) 0.7671(2) 0.46927(12) 0.0296(10) Uani 1 1 d . . . . .
C8 C 0.4022(2) 0.7500(2) 0.43485(12) 0.0269(9) Uani 1 1 d . . . . .
H8 H 0.353580 0.755315 0.428769 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4499(2) 0.7250(2) 0.40919(11) 0.0243(9) Uani 1 1 d . . . . .
C10 C 0.6238(2) 0.7307(2) 0.46284(11) 0.0252(9) Uani 1 1 d . . . . .
H10 H 0.642125 0.685771 0.452768 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6362(2) 0.7275(3) 0.50364(12) 0.0305(11) Uani 1 1 d . . . . .
C12 C 0.6272(2) 0.6644(3) 0.52094(13) 0.0359(11) Uani 1 1 d . . . . .
H12 H 0.614553 0.624563 0.507123 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6361(3) 0.6574(3) 0.55788(14) 0.0483(14) Uani 1 1 d . . . . .
H13 H 0.629773 0.613387 0.569205 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6542(3) 0.7151(4) 0.57786(14) 0.0506(15) Uani 1 1 d . . . . .
H14 H 0.660256 0.711038 0.603219 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6635(3) 0.7792(3) 0.56121(14) 0.0481(15) Uani 1 1 d . . . . .
H15 H 0.676212 0.818945 0.575107 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6543(3) 0.7852(3) 0.52409(14) 0.0399(12) Uani 1 1 d . . . . .
H16 H 0.660514 0.829204 0.512718 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6648(2) 0.7886(2) 0.44399(12) 0.0269(10) Uani 1 1 d . . . . .
C18 C 0.6391(3) 0.8564(3) 0.44085(14) 0.0369(12) Uani 1 1 d . . . . .
H18 H 0.592876 0.867127 0.449370 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6800(3) 0.9083(3) 0.42554(15) 0.0440(13) Uani 1 1 d . . . . .
H19 H 0.661913 0.954454 0.423877 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7468(3) 0.8935(3) 0.41267(13) 0.0416(13) Uani 1 1 d . . . . .
H20 H 0.775146 0.929545 0.402537 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7722(3) 0.8265(3) 0.41455(14) 0.0446(13) Uani 1 1 d . . . . .
H21 H 0.817621 0.815579 0.405003 0.053 Uiso 1 1 calc R U . . .
C22 C 0.7314(3) 0.7747(3) 0.43038(12) 0.0352(11) Uani 1 1 d . . . . .
H22 H 0.749768 0.728603 0.431909 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3107(3) 0.8044(4) 0.48769(16) 0.069(2) Uani 1 1 d . . . . .
H23A H 0.306079 0.832450 0.465700 0.104 Uiso 1 1 calc R U . . .
H23B H 0.287619 0.828619 0.507807 0.104 Uiso 1 1 calc R U . . .
H23C H 0.288124 0.758888 0.484022 0.104 Uiso 1 1 calc R U . . .
C24 C 0.4253(2) 0.7177(2) 0.36996(11) 0.0256(9) Uani 1 1 d . . . . .
H24 H 0.456692 0.681940 0.358463 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4371(2) 0.7862(3) 0.34936(13) 0.0320(11) Uani 1 1 d . . . . .
C26 C 0.4395(3) 0.8507(3) 0.36614(16) 0.0516(15) Uani 1 1 d . . . . .
H26 H 0.434366 0.853222 0.391608 0.062 Uiso 1 1 calc R U . . .
C27 C 0.4492(4) 0.9114(3) 0.34677(19) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.449975 0.955076 0.358880 0.083 Uiso 1 1 calc R U . . .
C28 C 0.4577(4) 0.9088(4) 0.31004(18) 0.0636(18) Uani 1 1 d . . . . .
H28 H 0.464679 0.950558 0.296677 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4562(3) 0.8455(3) 0.29269(15) 0.0537(16) Uani 1 1 d . . . . .
H29 H 0.461731 0.843345 0.267237 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4465(3) 0.7846(3) 0.31237(13) 0.0401(12) Uani 1 1 d . . . . .
H30 H 0.446237 0.740977 0.300194 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3488(2) 0.6909(3) 0.36626(13) 0.0318(11) Uani 1 1 d . . . . .
C32 C 0.2957(2) 0.7299(3) 0.35037(12) 0.0374(12) Uani 1 1 d . . . . .
H32 H 0.305125 0.776407 0.342827 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2284(3) 0.7014(4) 0.34537(14) 0.0499(16) Uani 1 1 d . . . . .
H33 H 0.192050 0.728265 0.334309 0.060 Uiso 1 1 calc R U . . .
C34 C 0.2148(3) 0.6340(4) 0.35657(16) 0.0570(18) Uani 1 1 d . . . . .
H34 H 0.169504 0.613827 0.352471 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2665(3) 0.5963(3) 0.3735(2) 0.0637(18) Uani 1 1 d . . . . .
H35 H 0.256361 0.550676 0.382173 0.076 Uiso 1 1 calc R U . . .
C36 C 0.3337(3) 0.6242(3) 0.37818(17) 0.0496(14) Uani 1 1 d . . . . .
H36 H 0.369526 0.597386 0.389661 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6793(2) 0.5587(2) 0.35049(11) 0.0221(9) Uani 1 1 d . . . . .
C38 C 0.7534(2) 0.5627(2) 0.34795(11) 0.0230(9) Uani 1 1 d . . . . .
C39 C 0.7904(2) 0.5030(2) 0.33685(12) 0.0269(10) Uani 1 1 d . . . . .
H39 H 0.840753 0.504075 0.335707 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7551(2) 0.4430(2) 0.32761(12) 0.0281(10) Uani 1 1 d . . . . .
C41 C 0.6818(2) 0.4409(2) 0.32859(12) 0.0280(10) Uani 1 1 d . . . . .
H41 H 0.657800 0.399567 0.321393 0.034 Uiso 1 1 calc R U . . .
C42 C 0.6427(2) 0.4983(2) 0.33994(11) 0.0248(9) Uani 1 1 d . . . . .
C43 C 0.7938(2) 0.6312(2) 0.35191(11) 0.0242(9) Uani 1 1 d . . . . .
H43 H 0.765616 0.661762 0.368464 0.029 Uiso 1 1 calc R U . . .
C44 C 0.8676(2) 0.6231(2) 0.36839(12) 0.0257(10) Uani 1 1 d . . . . .
C45 C 0.8777(3) 0.6331(2) 0.40508(13) 0.0314(11) Uani 1 1 d . . . . .
H45 H 0.838283 0.643652 0.420087 0.038 Uiso 1 1 calc R U . . .
C46 C 0.9452(3) 0.6276(3) 0.42012(14) 0.0400(12) Uani 1 1 d . . . . .
H46 H 0.951506 0.635669 0.445217 0.048 Uiso 1 1 calc R U . . .
C47 C 1.0025(3) 0.6109(3) 0.39923(15) 0.0423(13) Uani 1 1 d . . . . .
H47 H 1.048306 0.606748 0.409766 0.051 Uiso 1 1 calc R U . . .
C48 C 0.9934(3) 0.5999(3) 0.36270(14) 0.0363(12) Uani 1 1 d . . . . .
H48 H 1.032979 0.587940 0.348085 0.044 Uiso 1 1 calc R U . . .
C49 C 0.9265(2) 0.6064(2) 0.34717(13) 0.0294(10) Uani 1 1 d . . . . .
H49 H 0.920869 0.599456 0.321954 0.035 Uiso 1 1 calc R U . . .
C50 C 0.7979(2) 0.6689(2) 0.31488(11) 0.0241(9) Uani 1 1 d . . . . .
C51 C 0.7693(2) 0.6405(2) 0.28364(12) 0.0290(10) Uani 1 1 d . . . . .
H51 H 0.747997 0.595574 0.284447 0.035 Uiso 1 1 calc R U . . .
C52 C 0.7712(3) 0.6768(3) 0.25126(13) 0.0333(11) Uani 1 1 d . . . . .
H52 H 0.750495 0.656901 0.230274 0.040 Uiso 1 1 calc R U . . .
C53 C 0.8028(3) 0.7411(3) 0.24931(13) 0.0361(12) Uani 1 1 d . . . . .
H53 H 0.804140 0.766031 0.227157 0.043 Uiso 1 1 calc R U . . .
C54 C 0.8327(3) 0.7691(3) 0.28010(14) 0.0403(12) Uani 1 1 d . . . . .
H54 H 0.855803 0.813112 0.278886 0.048 Uiso 1 1 calc R U . . .
C55 C 0.8295(3) 0.7340(2) 0.31272(12) 0.0323(11) Uani 1 1 d . . . . .
H55 H 0.848991 0.754813 0.333765 0.039 Uiso 1 1 calc R U . . .
C56 C 0.8629(3) 0.3839(3) 0.31415(15) 0.0396(12) Uani 1 1 d . . . . .
H56A H 0.877741 0.419326 0.296647 0.059 Uiso 1 1 calc R U . . .
H56B H 0.879958 0.337947 0.306352 0.059 Uiso 1 1 calc R U . . .
H56C H 0.882881 0.394978 0.337876 0.059 Uiso 1 1 calc R U . . .
C57 C 0.5618(2) 0.4962(2) 0.33838(13) 0.0291(10) Uani 1 1 d . . . . .
H57 H 0.544619 0.518701 0.361102 0.035 Uiso 1 1 calc R U . . .
C58 C 0.5333(2) 0.4217(3) 0.33875(15) 0.0363(12) Uani 1 1 d . . . . .
C59 C 0.5041(3) 0.3904(3) 0.30877(17) 0.0487(14) Uani 1 1 d . . . . .
H59 H 0.501575 0.415340 0.286643 0.058 Uiso 1 1 calc R U . . .
C60 C 0.4780(3) 0.3213(3) 0.3108(2) 0.0643(19) Uani 1 1 d . . . . .
H60 H 0.457415 0.299731 0.290202 0.077 Uiso 1 1 calc R U . . .
C61 C 0.4827(3) 0.2860(3) 0.3426(2) 0.067(2) Uani 1 1 d . . . . .
H61 H 0.465486 0.239451 0.343952 0.080 Uiso 1 1 calc R U . . .
C62 C 0.5117(3) 0.3164(3) 0.3726(2) 0.0575(17) Uani 1 1 d . . . . .
H62 H 0.514760 0.290783 0.394479 0.069 Uiso 1 1 calc R U . . .
C63 C 0.5365(3) 0.3841(3) 0.37111(17) 0.0442(13) Uani 1 1 d . . . . .
H63 H 0.555917 0.405206 0.392100 0.053 Uiso 1 1 calc R U . . .
C64 C 0.5330(3) 0.5395(2) 0.30764(15) 0.0406(13) Uani 1 1 d . . . . .
C65 C 0.5703(4) 0.5554(3) 0.27740(16) 0.0568(17) Uani 1 1 d . . . . .
H65 H 0.617508 0.538926 0.274742 0.068 Uiso 1 1 calc R U . . .
C66 C 0.5389(6) 0.5971(3) 0.24938(18) 0.083(3) Uani 1 1 d . . . . .
H66 H 0.564585 0.609777 0.228328 0.100 Uiso 1 1 calc R U . . .
C67 C 0.4680(6) 0.6181(4) 0.2547(2) 0.088(3) Uani 1 1 d . . . . .
H67 H 0.445555 0.645503 0.236627 0.106 Uiso 1 1 calc R U . . .
C68 C 0.4309(5) 0.6009(4) 0.2843(3) 0.090(3) Uani 1 1 d . . . . .
H68 H 0.383161 0.615888 0.287031 0.108 Uiso 1 1 calc R U . . .
C69 C 0.4623(3) 0.5619(3) 0.31040(19) 0.0595(18) Uani 1 1 d . . . . .
H69 H 0.435557 0.549428 0.331162 0.071 Uiso 1 1 calc R U . . .
C70 C 0.5519(3) 0.4000(3) 0.47237(18) 0.0657(18) Uani 1 1 d . . . . .
H70A H 0.506355 0.406374 0.460075 0.098 Uiso 1 1 calc R U . . .
H70B H 0.544852 0.371908 0.494196 0.098 Uiso 1 1 calc R U . . .
H70C H 0.585056 0.375925 0.456214 0.098 Uiso 1 1 calc R U . . .
C71 C 0.6700(3) 0.4554(3) 0.50257(16) 0.0590(17) Uani 1 1 d . . . . .
H71A H 0.697473 0.431083 0.483958 0.089 Uiso 1 1 calc R U . . .
H71B H 0.661853 0.423831 0.522981 0.089 Uiso 1 1 calc R U . . .
H71C H 0.696370 0.496458 0.510841 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3011(12) . ?
Pt1 Cl2 2.3024(12) . ?
Pt1 S1 2.3390(12) . ?
Pt1 C1 1.990(4) . ?
S1 C70 1.764(7) . ?
S1 C71 1.780(6) . ?
O1 C7 1.363(5) . ?
O1 C23 1.422(6) . ?
O2 C40 1.371(5) . ?
O2 C56 1.419(6) . ?
N1 C1 1.358(5) . ?
N1 C2 1.390(5) . ?
N1 C4 1.444(5) . ?
N2 C1 1.360(5) . ?
N2 C3 1.388(5) . ?
N2 C37 1.452(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.340(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(6) . ?
C4 C9 1.404(6) . ?
C5 C6 1.378(6) . ?
C5 C10 1.522(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(6) . ?
C7 C8 1.388(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C9 C24 1.532(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.531(6) . ?
C10 C17 1.520(6) . ?
C11 C12 1.377(7) . ?
C11 C16 1.383(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 C22 1.379(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.535(6) . ?
C24 C31 1.537(6) . ?
C25 C26 1.383(7) . ?
C25 C30 1.382(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(7) . ?
C31 C36 1.380(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(6) . ?
C37 C42 1.402(6) . ?
C38 C39 1.401(6) . ?
C38 C43 1.524(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(6) . ?
C40 C41 1.382(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(6) . ?
C42 C57 1.526(6) . ?
C43 H43 1.0000 . ?
C43 C44 1.528(6) . ?
C43 C50 1.552(6) . ?
C44 C45 1.386(6) . ?
C44 C49 1.398(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.368(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(6) . ?
C50 C55 1.385(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.370(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(7) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.525(6) . ?
C57 C64 1.511(7) . ?
C58 C59 1.377(7) . ?
C58 C63 1.400(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.415(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.360(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.357(9) . ?
C64 C69 1.405(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.437(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.410(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.343(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.356(9) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

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 Cl2 179.69(4) . . ?
Cl1 Pt1 S1 92.33(5) . . ?
Cl2 Pt1 S1 87.88(5) . . ?
C1 Pt1 Cl1 88.97(12) . . ?
C1 Pt1 Cl2 90.80(12) . . ?
C1 Pt1 S1 172.48(12) . . ?
C70 S1 Pt1 110.0(2) . . ?
C70 S1 C71 99.7(3) . . ?
C71 S1 Pt1 113.9(2) . . ?
C7 O1 C23 117.3(4) . . ?
C40 O2 C56 117.1(4) . . ?
C1 N1 C2 110.1(3) . . ?
C1 N1 C4 126.5(3) . . ?
C2 N1 C4 123.3(3) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C37 125.0(3) . . ?
C3 N2 C37 124.3(3) . . ?
N1 C1 Pt1 127.3(3) . . ?
N1 C1 N2 105.0(3) . . ?
N2 C1 Pt1 127.5(3) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.5(4) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.7(4) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N1 119.6(4) . . ?
C9 C4 N1 119.7(4) . . ?
C9 C4 C5 120.7(4) . . ?
C4 C5 C10 120.5(4) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C10 121.1(4) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
O1 C7 C6 115.4(4) . . ?
O1 C7 C8 124.8(4) . . ?
C6 C7 C8 119.7(4) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C24 121.6(4) . . ?
C8 C9 C4 119.1(4) . . ?
C8 C9 C24 119.0(4) . . ?
C5 C10 H10 106.3 . . ?
C5 C10 C11 111.6(3) . . ?
C11 C10 H10 106.3 . . ?
C17 C10 C5 111.8(4) . . ?
C17 C10 H10 106.3 . . ?
C17 C10 C11 114.0(4) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C16 118.4(4) . . ?
C16 C11 C10 123.1(5) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.4(5) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C10 122.9(4) . . ?
C22 C17 C10 119.4(4) . . ?
C22 C17 C18 117.7(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.5(5) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 106.7 . . ?
C9 C24 C25 110.5(4) . . ?
C9 C24 C31 113.5(4) . . ?
C25 C24 H24 106.7 . . ?
C25 C24 C31 112.2(4) . . ?
C31 C24 H24 106.7 . . ?
C26 C25 C24 123.0(4) . . ?
C30 C25 C24 119.5(4) . . ?
C30 C25 C26 117.5(5) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(6) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.3(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 122.4(4) . . ?
C36 C31 C24 118.3(4) . . ?
C36 C31 C32 119.2(5) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(6) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.4(6) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 N2 119.9(4) . . ?
C42 C37 N2 119.0(4) . . ?
C42 C37 C38 121.1(4) . . ?
C37 C38 C43 122.6(4) . . ?
C39 C38 C37 118.0(4) . . ?
C39 C38 C43 118.9(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
O2 C40 C39 124.2(4) . . ?
O2 C40 C41 115.6(4) . . ?
C39 C40 C41 120.3(4) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C57 121.5(4) . . ?
C41 C42 C37 118.5(4) . . ?
C41 C42 C57 119.8(4) . . ?
C38 C43 H43 107.3 . . ?
C38 C43 C44 113.9(4) . . ?
C38 C43 C50 109.9(3) . . ?
C44 C43 H43 107.3 . . ?
C44 C43 C50 110.8(3) . . ?
C50 C43 H43 107.3 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 C49 118.3(4) . . ?
C49 C44 C43 121.5(4) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(5) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.5(5) . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C43 122.4(4) . . ?
C55 C50 C43 119.4(4) . . ?
C55 C50 C51 118.1(4) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.9(4) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.5(4) . . ?
C54 C55 H55 119.8 . . ?
O2 C56 H56A 109.5 . . ?
O2 C56 H56B 109.5 . . ?
O2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 106.3 . . ?
C58 C57 C42 112.1(4) . . ?
C58 C57 H57 106.3 . . ?
C64 C57 C42 111.9(4) . . ?
C64 C57 H57 106.3 . . ?
C64 C57 C58 113.2(4) . . ?
C59 C58 C57 122.7(5) . . ?
C59 C58 C63 119.0(5) . . ?
C63 C58 C57 118.3(5) . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(6) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.2(6) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(6) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.2(6) . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C57 124.0(5) . . ?
C65 C64 C69 118.9(5) . . ?
C69 C64 C57 117.0(5) . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.5(7) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 121.7 . . ?
C67 C66 C65 116.6(8) . . ?
C67 C66 H66 121.7 . . ?
C66 C67 H67 118.7 . . ?
C68 C67 C66 122.5(7) . . ?
C68 C67 H67 118.7 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.4(8) . . ?
C69 C68 H68 120.3 . . ?
C64 C69 H69 119.0 . . ?
C68 C69 C64 122.0(8) . . ?
C68 C69 H69 119.0 . . ?
S1 C70 H70A 109.5 . . ?
S1 C70 H70B 109.5 . . ?
S1 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
S1 C71 H71A 109.5 . . ?
S1 C71 H71B 109.5 . . ?
S1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

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
O1 C7 C8 C9 177.1(4) . . . . ?
O2 C40 C41 C42 179.1(4) . . . . ?
N1 C2 C3 N2 -1.2(5) . . . . ?
N1 C4 C5 C6 -179.9(4) . . . . ?
N1 C4 C5 C10 5.6(6) . . . . ?
N1 C4 C9 C8 178.5(4) . . . . ?
N1 C4 C9 C24 -8.7(6) . . . . ?
N2 C37 C38 C39 179.2(4) . . . . ?
N2 C37 C38 C43 -9.1(6) . . . . ?
N2 C37 C42 C41 179.9(4) . . . . ?
N2 C37 C42 C57 3.9(6) . . . . ?
C1 N1 C2 C3 1.5(5) . . . . ?
C1 N1 C4 C5 72.8(6) . . . . ?
C1 N1 C4 C9 -109.5(5) . . . . ?
C1 N2 C3 C2 0.6(5) . . . . ?
C1 N2 C37 C38 -114.8(5) . . . . ?
C1 N2 C37 C42 68.5(5) . . . . ?
C2 N1 C1 Pt1 173.3(3) . . . . ?
C2 N1 C1 N2 -1.1(4) . . . . ?
C2 N1 C4 C5 -110.8(5) . . . . ?
C2 N1 C4 C9 66.9(5) . . . . ?
C3 N2 C1 Pt1 -174.0(3) . . . . ?
C3 N2 C1 N1 0.3(4) . . . . ?
C3 N2 C37 C38 66.6(5) . . . . ?
C3 N2 C37 C42 -110.1(5) . . . . ?
C4 N1 C1 Pt1 -10.0(6) . . . . ?
C4 N1 C1 N2 175.7(4) . . . . ?
C4 N1 C2 C3 -175.4(4) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C4 C5 C10 C11 -160.0(4) . . . . ?
C4 C5 C10 C17 71.0(5) . . . . ?
C4 C9 C24 C25 -84.9(5) . . . . ?
C4 C9 C24 C31 148.1(4) . . . . ?
C5 C4 C9 C8 -3.9(6) . . . . ?
C5 C4 C9 C24 168.9(4) . . . . ?
C5 C6 C7 O1 -178.9(4) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C5 C10 C11 C12 78.3(5) . . . . ?
C5 C10 C11 C16 -100.0(5) . . . . ?
C5 C10 C17 C18 41.1(6) . . . . ?
C5 C10 C17 C22 -141.3(4) . . . . ?
C6 C5 C10 C11 25.6(6) . . . . ?
C6 C5 C10 C17 -103.3(5) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C8 C9 C4 2.7(7) . . . . ?
C7 C8 C9 C24 -170.3(4) . . . . ?
C8 C9 C24 C25 87.9(5) . . . . ?
C8 C9 C24 C31 -39.1(6) . . . . ?
C9 C4 C5 C6 2.4(6) . . . . ?
C9 C4 C5 C10 -172.1(4) . . . . ?
C9 C24 C25 C26 -25.6(6) . . . . ?
C9 C24 C25 C30 153.9(4) . . . . ?
C9 C24 C31 C32 117.7(5) . . . . ?
C9 C24 C31 C36 -64.6(6) . . . . ?
C10 C5 C6 C7 174.7(4) . . . . ?
C10 C11 C12 C13 -178.8(4) . . . . ?
C10 C11 C16 C15 178.7(4) . . . . ?
C10 C17 C18 C19 175.9(4) . . . . ?
C10 C17 C22 C21 -176.8(4) . . . . ?
C11 C10 C17 C18 -86.5(5) . . . . ?
C11 C10 C17 C22 91.1(5) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C11 C16 C15 0.4(7) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C14 C15 C16 C11 -0.3(8) . . . . ?
C16 C11 C12 C13 -0.3(7) . . . . ?
C17 C10 C11 C12 -153.9(4) . . . . ?
C17 C10 C11 C16 27.7(6) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C17 C22 C21 0.9(7) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C19 C20 C21 C22 -2.0(8) . . . . ?
C20 C21 C22 C17 1.0(8) . . . . ?
C22 C17 C18 C19 -1.8(7) . . . . ?
C23 O1 C7 C6 179.3(5) . . . . ?
C23 O1 C7 C8 2.0(7) . . . . ?
C24 C25 C26 C27 -179.1(6) . . . . ?
C24 C25 C30 C29 179.0(5) . . . . ?
C24 C31 C32 C33 175.5(4) . . . . ?
C24 C31 C36 C35 -176.3(5) . . . . ?
C25 C24 C31 C32 -8.4(6) . . . . ?
C25 C24 C31 C36 169.3(5) . . . . ?
C25 C26 C27 C28 -0.9(11) . . . . ?
C26 C25 C30 C29 -1.5(8) . . . . ?
C26 C27 C28 C29 0.4(11) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C28 C29 C30 C25 1.0(9) . . . . ?
C30 C25 C26 C27 1.5(9) . . . . ?
C31 C24 C25 C26 102.2(5) . . . . ?
C31 C24 C25 C30 -78.4(5) . . . . ?
C31 C32 C33 C34 0.4(8) . . . . ?
C32 C31 C36 C35 1.5(8) . . . . ?
C32 C33 C34 C35 2.1(8) . . . . ?
C33 C34 C35 C36 -2.8(9) . . . . ?
C34 C35 C36 C31 1.0(10) . . . . ?
C36 C31 C32 C33 -2.2(7) . . . . ?
C37 N2 C1 Pt1 7.2(6) . . . . ?
C37 N2 C1 N1 -178.5(4) . . . . ?
C37 N2 C3 C2 179.4(4) . . . . ?
C37 C38 C39 C40 2.1(6) . . . . ?
C37 C38 C43 C44 148.5(4) . . . . ?
C37 C38 C43 C50 -86.5(5) . . . . ?
C37 C42 C57 C58 -160.9(4) . . . . ?
C37 C42 C57 C64 70.7(5) . . . . ?
C38 C37 C42 C41 3.2(6) . . . . ?
C38 C37 C42 C57 -172.7(4) . . . . ?
C38 C39 C40 O2 179.8(4) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C38 C43 C44 C45 -95.6(5) . . . . ?
C38 C43 C44 C49 85.1(5) . . . . ?
C38 C43 C50 C51 -1.3(6) . . . . ?
C38 C43 C50 C55 176.8(4) . . . . ?
C39 C38 C43 C44 -39.8(5) . . . . ?
C39 C38 C43 C50 85.1(5) . . . . ?
C39 C40 C41 C42 -2.0(7) . . . . ?
C40 C41 C42 C37 -0.1(7) . . . . ?
C40 C41 C42 C57 175.9(4) . . . . ?
C41 C42 C57 C58 23.2(6) . . . . ?
C41 C42 C57 C64 -105.2(5) . . . . ?
C42 C37 C38 C39 -4.2(6) . . . . ?
C42 C37 C38 C43 167.5(4) . . . . ?
C42 C57 C58 C59 -107.7(5) . . . . ?
C42 C57 C58 C63 72.8(5) . . . . ?
C42 C57 C64 C65 24.2(7) . . . . ?
C42 C57 C64 C69 -158.3(4) . . . . ?
C43 C38 C39 C40 -170.0(4) . . . . ?
C43 C44 C45 C46 -178.2(4) . . . . ?
C43 C44 C49 C48 179.4(4) . . . . ?
C43 C50 C51 C52 177.2(4) . . . . ?
C43 C50 C55 C54 -178.9(4) . . . . ?
C44 C43 C50 C51 125.5(4) . . . . ?
C44 C43 C50 C55 -56.4(5) . . . . ?
C44 C45 C46 C47 -1.5(8) . . . . ?
C45 C44 C49 C48 0.1(7) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C46 C47 C48 C49 0.5(8) . . . . ?
C47 C48 C49 C44 -0.9(7) . . . . ?
C49 C44 C45 C46 1.1(7) . . . . ?
C50 C43 C44 C45 139.9(4) . . . . ?
C50 C43 C44 C49 -39.4(5) . . . . ?
C50 C51 C52 C53 1.2(7) . . . . ?
C51 C50 C55 C54 -0.7(7) . . . . ?
C51 C52 C53 C54 0.1(7) . . . . ?
C52 C53 C54 C55 -1.7(8) . . . . ?
C53 C54 C55 C50 2.0(8) . . . . ?
C55 C50 C51 C52 -0.9(7) . . . . ?
C56 O2 C40 C39 -0.5(7) . . . . ?
C56 O2 C40 C41 178.3(4) . . . . ?
C57 C58 C59 C60 -179.5(5) . . . . ?
C57 C58 C63 C62 -179.6(4) . . . . ?
C57 C64 C65 C66 -180.0(5) . . . . ?
C57 C64 C69 C68 -179.8(5) . . . . ?
C58 C57 C64 C65 -103.7(6) . . . . ?
C58 C57 C64 C69 73.8(6) . . . . ?
C58 C59 C60 C61 -0.6(9) . . . . ?
C59 C58 C63 C62 0.9(7) . . . . ?
C59 C60 C61 C62 0.5(9) . . . . ?
C60 C61 C62 C63 0.4(9) . . . . ?
C61 C62 C63 C58 -1.1(8) . . . . ?
C63 C58 C59 C60 0.0(8) . . . . ?
C64 C57 C58 C59 20.1(7) . . . . ?
C64 C57 C58 C63 -159.4(4) . . . . ?
C64 C65 C66 C67 -1.7(8) . . . . ?
C65 C64 C69 C68 -2.2(8) . . . . ?
C65 C66 C67 C68 0.3(10) . . . . ?
C66 C67 C68 C69 0.1(11) . . . . ?
C67 C68 C69 C64 0.8(10) . . . . ?
C69 C64 C65 C66 2.6(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 580 electrons were 
found in a volume of 2736Å³ in 1 void per unit cell. 
This is close to the presence of 
2[C5H12] per Asymmetric Unit 
which account for 672 electrons 
per unit cell.
;
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 0.000 0.000 0.000 684.3 145.3 '4 C5H12'
2 0.000 0.500 0.500 684.3 145.3 '4 C5H12'
3 0.500 0.000 0.500 684.3 145.3 '4 C5H12'
4 0.500 0.500 1.000 684.3 145.3 '4 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-12-10
_olex2_exptl_crystal_mounting_method 'Litho loop'
_olex2_submission_original_sample_id BM171
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bm393-2
_database_code_depnum_ccdc_archive 'CCDC 2143395'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM393
_chemical_formula_moiety         'C37 H58 Cl2 N2 Pt S'
_chemical_formula_sum            'C37 H58 Cl2 N2 Pt S'
_chemical_formula_weight         828.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H58 Cl2 N2 Pt S'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.1264(4)
_cell_length_b                   26.3470(3)
_cell_length_c                   24.1852(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3300(10)
_cell_angle_gamma                90
_cell_volume                     15373.3(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    35350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4910
_cell_measurement_theta_min      2.8130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -18 30 0.0267
-13 23 23 0.0726
8 -1 -33 0.0858
25 -6 23 0.0441
31 14 5 0.0328
-4 22 -27 0.0738
-31 -12 -8 0.0656
13 -34 -5 0.0852

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'iPrOH diffusion in water'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5944 -17.8030 29.9218 0.0443 0.1882 0.9811
-13.3114 23.3870 22.9503 0.2314 0.9673 0.1037
7.9514 -1.2774 -33.1694 -0.1611 -0.6755 -0.7196
24.7001 -5.6919 22.7205 0.7292 -0.1737 0.6619
30.9329 14.2617 5.3010 0.9708 -0.2324 -0.0594
-3.7560 22.4863 -26.8575 -0.0527 0.0114 -0.9985
-31.1704 -11.9554 -7.9566 -0.9718 0.2325 -0.0404
12.8934 -34.0144 -4.6248 -0.2019 -0.8466 0.4924

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  21.00   1.00   40.00    --    7.83  77.00 -90.00   46
  2  ω    -66.00  32.00   1.00   40.00    --    7.83 -38.00   0.00   98
  3  ω    -82.00  19.00   1.00   40.00    --   -8.69 -57.00 -60.00  101
  4  ω    -42.00  18.00   1.00   40.00    --    7.83 -77.00 -90.00   60
  5  ω    -41.00  21.00   1.00   40.00    --   -8.69  77.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0234644000
_diffrn_orient_matrix_UB_12      0.0134744000
_diffrn_orient_matrix_UB_13      0.0099623000
_diffrn_orient_matrix_UB_21      -0.0176006000
_diffrn_orient_matrix_UB_22      0.0161079000
_diffrn_orient_matrix_UB_23      0.0155250000
_diffrn_orient_matrix_UB_31      0.0019359000
_diffrn_orient_matrix_UB_32      -0.0168435000
_diffrn_orient_matrix_UB_33      0.0228065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16245
_reflns_number_total             17698
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         17698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+70.1126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8171(4)
 0.1829(4)
2. 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
3.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C26(H26), C31(H31), C47(H47), C52(H52), C63(H63), C68(H68)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C16(H16A,H16B), C18(H18A,H18B), C27(H27A,
 H27B), C29(H29A,H29B), C32(H32A,H32B), C34(H34A,H34B), C48(H48A,H48B),
 C50(H50A,H50B), C53(H53A,H53B), C55(H55A,H55B), C64(H64A,H64B), C66(H66A,H66B),
  C69(H69A,H69B), C71(H71A,H71B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C22(H22), C23(H23), C24(H24),
 C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C59(H59), C60(H60), C61(H61)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C49(H49A,H49B,H49C),
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C65(H65A,H65B,
 H65C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47295(2) 0.14495(2) 0.55801(2) 0.01350(4) Uani 1 1 d . . . . .
Pt2 Pt 0.70521(2) 0.40036(2) 0.72237(2) 0.01373(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42765(5) 0.12176(4) 0.63683(5) 0.0205(2) Uani 1 1 d . . . . .
Cl2 Cl 0.51571(5) 0.16875(4) 0.47747(5) 0.0226(3) Uani 1 1 d . . . . .
Cl3 Cl 0.62521(5) 0.37124(4) 0.68076(5) 0.0218(3) Uani 1 1 d . . . . .
Cl4 Cl 0.78520(5) 0.42891(4) 0.76434(5) 0.0210(2) Uani 1 1 d . . . . .
S1 S 0.46933(5) 0.06398(4) 0.51836(5) 0.0223(3) Uani 1 1 d . . . . .
S2 S 0.75509(5) 0.32513(4) 0.70721(5) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.65139(15) 0.48053(13) 0.79139(15) 0.0124(8) Uani 1 1 d . . . . .
N4 N 0.64400(15) 0.49930(13) 0.70517(15) 0.0142(8) Uani 1 1 d . . . . .
N1 N 0.44730(15) 0.24701(13) 0.60917(15) 0.0130(8) Uani 1 1 d . . . . .
N2 N 0.53500(15) 0.23492(13) 0.60110(15) 0.0132(8) Uani 1 1 d . . . . .
C1 C 0.48514(19) 0.21284(16) 0.59060(18) 0.0139(9) Uani 1 1 d . . . . .
C2 C 0.5282(2) 0.28248(16) 0.62478(19) 0.0170(10) Uani 1 1 d . . . . .
H2 H 0.556887 0.305218 0.635533 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4737(2) 0.29021(16) 0.62957(19) 0.0169(10) Uani 1 1 d . . . . .
H3 H 0.456308 0.319607 0.644132 0.020 Uiso 1 1 calc R U . . .
C4 C 0.58964(19) 0.21412(16) 0.58919(19) 0.0155(9) Uani 1 1 d . . . . .
C5 C 0.6099(2) 0.17420(17) 0.6218(2) 0.0189(10) Uani 1 1 d . . . . .
C6 C 0.6644(2) 0.15804(18) 0.6110(2) 0.0237(11) Uani 1 1 d . . . . .
H6 H 0.680436 0.131885 0.632819 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6946(2) 0.17972(19) 0.5690(2) 0.0280(12) Uani 1 1 d . . . . .
H7 H 0.731126 0.167958 0.562014 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6727(2) 0.21828(19) 0.5370(2) 0.0247(11) Uani 1 1 d . . . . .
H8 H 0.694225 0.232143 0.507878 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6198(2) 0.23724(17) 0.5466(2) 0.0187(10) Uani 1 1 d . . . . .
C10 C 0.5776(2) 0.14832(16) 0.6675(2) 0.0192(10) Uani 1 1 d . . . . .
H10 H 0.538063 0.159201 0.663724 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5978(2) 0.16532(19) 0.7249(2) 0.0270(12) Uani 1 1 d . . . . .
H11A H 0.582189 0.142236 0.753106 0.032 Uiso 1 1 calc R U . . .
H11B H 0.638637 0.162343 0.726556 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5814(2) 0.21967(19) 0.7389(2) 0.0299(12) Uani 1 1 d . . . . .
H12A H 0.597788 0.242912 0.711868 0.045 Uiso 1 1 calc R U . . .
H12B H 0.594968 0.228198 0.775990 0.045 Uiso 1 1 calc R U . . .
H12C H 0.540945 0.222855 0.737728 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5791(2) 0.09020(18) 0.6603(2) 0.0267(12) Uani 1 1 d . . . . .
H13A H 0.564616 0.081712 0.623053 0.032 Uiso 1 1 calc R U . . .
H13B H 0.618182 0.078801 0.662062 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5459(3) 0.0607(2) 0.7032(3) 0.0459(17) Uani 1 1 d . . . . .
H14A H 0.508842 0.075526 0.706387 0.069 Uiso 1 1 calc R U . . .
H14B H 0.564916 0.062433 0.739054 0.069 Uiso 1 1 calc R U . . .
H14C H 0.542733 0.025154 0.691602 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5959(2) 0.27965(17) 0.5105(2) 0.0204(10) Uani 1 1 d . . . . .
H15 H 0.554856 0.278997 0.516005 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6157(2) 0.33318(19) 0.5283(2) 0.0310(13) Uani 1 1 d . . . . .
H16A H 0.593088 0.358551 0.508153 0.037 Uiso 1 1 calc R U . . .
H16B H 0.607673 0.337270 0.568196 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6760(3) 0.3459(2) 0.5195(3) 0.0429(16) Uani 1 1 d . . . . .
H17A H 0.683943 0.345784 0.479767 0.064 Uiso 1 1 calc R U . . .
H17B H 0.699253 0.320557 0.538078 0.064 Uiso 1 1 calc R U . . .
H17C H 0.683914 0.379577 0.534751 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6055(2) 0.26942(19) 0.4493(2) 0.0248(11) Uani 1 1 d . . . . .
H18A H 0.644566 0.277067 0.440392 0.030 Uiso 1 1 calc R U . . .
H18B H 0.599049 0.232940 0.441813 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5679(3) 0.3007(3) 0.4119(2) 0.0451(16) Uani 1 1 d . . . . .
H19A H 0.572583 0.289860 0.373496 0.068 Uiso 1 1 calc R U . . .
H19B H 0.577593 0.336717 0.415332 0.068 Uiso 1 1 calc R U . . .
H19C H 0.529185 0.295814 0.422867 0.068 Uiso 1 1 calc R U . . .
C20 C 0.38777(19) 0.24090(16) 0.61217(19) 0.0163(10) Uani 1 1 d . . . . .
C21 C 0.36382(19) 0.23264(16) 0.6643(2) 0.0172(10) Uani 1 1 d . . . . .
C22 C 0.3065(2) 0.22739(18) 0.6662(2) 0.0242(11) Uani 1 1 d . . . . .
H22 H 0.288967 0.220913 0.700562 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2748(2) 0.2315(2) 0.6190(2) 0.0315(13) Uani 1 1 d . . . . .
H23 H 0.235691 0.227800 0.621094 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2991(2) 0.2408(2) 0.5687(2) 0.0288(12) Uani 1 1 d . . . . .
H24 H 0.276392 0.244200 0.536684 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3564(2) 0.24535(18) 0.5638(2) 0.0212(10) Uani 1 1 d . . . . .
C26 C 0.3979(2) 0.22890(16) 0.71713(19) 0.0171(10) Uani 1 1 d . . . . .
H26 H 0.436644 0.219907 0.706232 0.020 Uiso 1 1 calc R U . . .
C27 C 0.4008(2) 0.28056(18) 0.7482(2) 0.0286(12) Uani 1 1 d . . . . .
H27A H 0.420941 0.275326 0.783497 0.034 Uiso 1 1 calc R U . . .
H27B H 0.422872 0.304494 0.725703 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3452(3) 0.3053(2) 0.7608(3) 0.0483(18) Uani 1 1 d . . . . .
H28A H 0.326688 0.314608 0.726114 0.072 Uiso 1 1 calc R U . . .
H28B H 0.351274 0.335800 0.783211 0.072 Uiso 1 1 calc R U . . .
H28C H 0.321960 0.281338 0.781247 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3772(2) 0.18651(18) 0.7559(2) 0.0231(11) Uani 1 1 d . . . . .
H29A H 0.343799 0.198514 0.775593 0.028 Uiso 1 1 calc R U . . .
H29B H 0.366458 0.156575 0.733485 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4214(3) 0.1709(2) 0.7982(2) 0.0324(13) Uani 1 1 d . . . . .
H30A H 0.453720 0.157109 0.778867 0.049 Uiso 1 1 calc R U . . .
H30B H 0.406271 0.144894 0.822877 0.049 Uiso 1 1 calc R U . . .
H30C H 0.432672 0.200545 0.819959 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3806(2) 0.25421(19) 0.5065(2) 0.0258(11) Uani 1 1 d . . . . .
H31 H 0.421871 0.255269 0.510326 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3656(2) 0.2093(2) 0.4680(2) 0.0310(12) Uani 1 1 d . . . . .
H32A H 0.379059 0.177504 0.485234 0.037 Uiso 1 1 calc R U . . .
H32B H 0.324725 0.207006 0.465121 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3894(3) 0.2131(3) 0.4099(2) 0.0424(15) Uani 1 1 d . . . . .
H33A H 0.380353 0.182222 0.389157 0.064 Uiso 1 1 calc R U . . .
H33B H 0.429738 0.216975 0.412203 0.064 Uiso 1 1 calc R U . . .
H33C H 0.373376 0.242602 0.390954 0.064 Uiso 1 1 calc R U . . .
C34 C 0.3616(3) 0.3053(2) 0.4829(2) 0.0381(14) Uani 1 1 d . . . . .
H34A H 0.376607 0.309131 0.445161 0.046 Uiso 1 1 calc R U . . .
H34B H 0.320611 0.305217 0.479915 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3794(3) 0.3506(2) 0.5174(3) 0.0466(17) Uani 1 1 d . . . . .
H35A H 0.364735 0.381743 0.500727 0.070 Uiso 1 1 calc R U . . .
H35B H 0.419958 0.352229 0.518653 0.070 Uiso 1 1 calc R U . . .
H35C H 0.365023 0.346964 0.554978 0.070 Uiso 1 1 calc R U . . .
C36 C 0.4211(3) 0.0666(2) 0.4613(2) 0.0363(14) Uani 1 1 d . . . . .
H36A H 0.384944 0.078335 0.474517 0.054 Uiso 1 1 calc R U . . .
H36B H 0.417109 0.032752 0.444986 0.054 Uiso 1 1 calc R U . . .
H36C H 0.434892 0.090250 0.433242 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4334(3) 0.01969(18) 0.5614(2) 0.0328(14) Uani 1 1 d . . . . .
H37A H 0.454193 0.014749 0.595855 0.049 Uiso 1 1 calc R U . . .
H37B H 0.429839 -0.012831 0.541998 0.049 Uiso 1 1 calc R U . . .
H37C H 0.396404 0.032921 0.569768 0.049 Uiso 1 1 calc R U . . .
C38 C 0.66585(18) 0.46435(16) 0.74052(18) 0.0123(9) Uani 1 1 d . . . . .
C39 C 0.61976(19) 0.52412(16) 0.78781(19) 0.0153(9) Uani 1 1 d . . . . .
H39 H 0.603770 0.542102 0.817796 0.018 Uiso 1 1 calc R U . . .
C40 C 0.61585(19) 0.53623(16) 0.73446(19) 0.0168(10) Uani 1 1 d . . . . .
H40 H 0.597228 0.564858 0.719341 0.020 Uiso 1 1 calc R U . . .
C41 C 0.66578(19) 0.45935(16) 0.84511(18) 0.0138(9) Uani 1 1 d . . . . .
C42 C 0.6349(2) 0.41852(16) 0.86511(19) 0.0165(10) Uani 1 1 d . . . . .
C43 C 0.6446(2) 0.40380(17) 0.9199(2) 0.0187(10) Uani 1 1 d . . . . .
H43 H 0.623506 0.376886 0.935369 0.022 Uiso 1 1 calc R U . . .
C44 C 0.6842(2) 0.42773(18) 0.9518(2) 0.0233(11) Uani 1 1 d . . . . .
H44 H 0.689527 0.417753 0.989173 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7162(2) 0.46626(18) 0.9297(2) 0.0206(10) Uani 1 1 d . . . . .
H45 H 0.744790 0.480986 0.951616 0.025 Uiso 1 1 calc R U . . .
C46 C 0.70744(19) 0.48392(16) 0.87595(19) 0.0161(10) Uani 1 1 d . . . . .
C47 C 0.5926(2) 0.39106(16) 0.8296(2) 0.0182(10) Uani 1 1 d . . . . .
H47 H 0.602020 0.397937 0.790077 0.022 Uiso 1 1 calc R U . . .
C48 C 0.5341(2) 0.41217(18) 0.8396(2) 0.0247(11) Uani 1 1 d . . . . .
H48A H 0.524190 0.406679 0.878808 0.030 Uiso 1 1 calc R U . . .
H48B H 0.534307 0.449220 0.832791 0.030 Uiso 1 1 calc R U . . .
C49 C 0.4899(2) 0.3877(2) 0.8029(3) 0.0461(17) Uani 1 1 d . . . . .
H49A H 0.501812 0.388883 0.764243 0.069 Uiso 1 1 calc R U . . .
H49B H 0.454896 0.406251 0.806754 0.069 Uiso 1 1 calc R U . . .
H49C H 0.484544 0.352315 0.814091 0.069 Uiso 1 1 calc R U . . .
C50 C 0.5949(2) 0.33311(17) 0.8381(2) 0.0234(11) Uani 1 1 d . . . . .
H50A H 0.579948 0.325047 0.875138 0.028 Uiso 1 1 calc R U . . .
H50B H 0.570512 0.316703 0.810319 0.028 Uiso 1 1 calc R U . . .
C51 C 0.6528(2) 0.31047(17) 0.8335(2) 0.0254(11) Uani 1 1 d . . . . .
H51A H 0.668777 0.319694 0.797746 0.038 Uiso 1 1 calc R U . . .
H51B H 0.650532 0.273434 0.836467 0.038 Uiso 1 1 calc R U . . .
H51C H 0.676276 0.323730 0.863388 0.038 Uiso 1 1 calc R U . . .
C52 C 0.7427(2) 0.52633(16) 0.8524(2) 0.0180(10) Uani 1 1 d . . . . .
H52 H 0.740183 0.523424 0.811256 0.022 Uiso 1 1 calc R U . . .
C53 C 0.8042(2) 0.51892(18) 0.8681(2) 0.0228(11) Uani 1 1 d . . . . .
H53A H 0.809529 0.527748 0.907571 0.027 Uiso 1 1 calc R U . . .
H53B H 0.814105 0.482705 0.863468 0.027 Uiso 1 1 calc R U . . .
C54 C 0.8430(2) 0.5511(2) 0.8333(3) 0.0399(15) Uani 1 1 d . . . . .
H54A H 0.835849 0.544562 0.794003 0.060 Uiso 1 1 calc R U . . .
H54B H 0.881490 0.542502 0.842229 0.060 Uiso 1 1 calc R U . . .
H54C H 0.836506 0.587136 0.841198 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7214(2) 0.57996(17) 0.8675(2) 0.0245(11) Uani 1 1 d . . . . .
H55A H 0.743277 0.605171 0.846589 0.029 Uiso 1 1 calc R U . . .
H55B H 0.682409 0.582856 0.854813 0.029 Uiso 1 1 calc R U . . .
C56 C 0.7238(3) 0.5941(2) 0.9281(2) 0.0363(14) Uani 1 1 d . . . . .
H56A H 0.706310 0.627319 0.933429 0.054 Uiso 1 1 calc R U . . .
H56B H 0.762514 0.595629 0.940321 0.054 Uiso 1 1 calc R U . . .
H56C H 0.703982 0.568508 0.949797 0.054 Uiso 1 1 calc R U . . .
C57 C 0.6507(2) 0.50021(17) 0.64567(19) 0.0175(10) Uani 1 1 d . . . . .
C58 C 0.7021(2) 0.51468(17) 0.6243(2) 0.0212(10) Uani 1 1 d . . . . .
C59 C 0.7073(2) 0.5141(2) 0.5673(2) 0.0317(13) Uani 1 1 d . . . . .
H59 H 0.741596 0.523640 0.551146 0.038 Uiso 1 1 calc R U . . .
C60 C 0.6638(3) 0.4999(2) 0.5334(2) 0.0373(14) Uani 1 1 d . . . . .
H60 H 0.668963 0.498454 0.494504 0.045 Uiso 1 1 calc R U . . .
C61 C 0.6131(2) 0.4878(2) 0.5551(2) 0.0330(13) Uani 1 1 d . . . . .
H61 H 0.583463 0.478622 0.531015 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6045(2) 0.48868(18) 0.6121(2) 0.0215(11) Uani 1 1 d . . . . .
C63 C 0.7492(2) 0.53413(18) 0.6617(2) 0.0225(11) Uani 1 1 d . . . . .
H63 H 0.749448 0.512469 0.695608 0.027 Uiso 1 1 calc R U . . .
C64 C 0.8070(2) 0.53033(19) 0.6359(2) 0.0291(12) Uani 1 1 d . . . . .
H64A H 0.806893 0.549048 0.600447 0.035 Uiso 1 1 calc R U . . .
H64B H 0.834032 0.547087 0.660861 0.035 Uiso 1 1 calc R U . . .
C65 C 0.8260(2) 0.4760(2) 0.6254(2) 0.0341(13) Uani 1 1 d . . . . .
H65A H 0.862846 0.476359 0.608674 0.051 Uiso 1 1 calc R U . . .
H65B H 0.799728 0.459175 0.600335 0.051 Uiso 1 1 calc R U . . .
H65C H 0.827521 0.457439 0.660547 0.051 Uiso 1 1 calc R U . . .
C66 C 0.7373(2) 0.58956(19) 0.6806(2) 0.0309(12) Uani 1 1 d . . . . .
H66A H 0.702351 0.589793 0.701739 0.037 Uiso 1 1 calc R U . . .
H66B H 0.767402 0.600309 0.706028 0.037 Uiso 1 1 calc R U . . .
C67 C 0.7327(3) 0.6280(2) 0.6348(3) 0.0471(17) Uani 1 1 d . . . . .
H67A H 0.701574 0.619017 0.610534 0.071 Uiso 1 1 calc R U . . .
H67B H 0.767090 0.628220 0.613471 0.071 Uiso 1 1 calc R U . . .
H67C H 0.726433 0.661681 0.650719 0.071 Uiso 1 1 calc R U . . .
C68 C 0.5468(2) 0.48140(17) 0.6354(2) 0.0226(11) Uani 1 1 d . . . . .
H68 H 0.551409 0.472340 0.675344 0.027 Uiso 1 1 calc R U . . .
C69 C 0.5145(2) 0.43777(18) 0.6080(2) 0.0282(12) Uani 1 1 d . . . . .
H69A H 0.509007 0.445655 0.568288 0.034 Uiso 1 1 calc R U . . .
H69B H 0.536719 0.406274 0.610530 0.034 Uiso 1 1 calc R U . . .
C70 C 0.4584(2) 0.4287(2) 0.6343(3) 0.0374(14) Uani 1 1 d . . . . .
H70A H 0.439285 0.401154 0.614744 0.056 Uiso 1 1 calc R U . . .
H70B H 0.436182 0.459738 0.631927 0.056 Uiso 1 1 calc R U . . .
H70C H 0.463624 0.419301 0.673177 0.056 Uiso 1 1 calc R U . . .
C71 C 0.5139(2) 0.53192(18) 0.6332(2) 0.0276(12) Uani 1 1 d . . . . .
H71A H 0.480863 0.528386 0.657086 0.033 Uiso 1 1 calc R U . . .
H71B H 0.537350 0.558994 0.649377 0.033 Uiso 1 1 calc R U . . .
C72 C 0.4945(3) 0.5493(2) 0.5760(3) 0.0438(16) Uani 1 1 d . . . . .
H72A H 0.526668 0.553766 0.551973 0.066 Uiso 1 1 calc R U . . .
H72B H 0.474612 0.581591 0.579297 0.066 Uiso 1 1 calc R U . . .
H72C H 0.469679 0.523651 0.560026 0.066 Uiso 1 1 calc R U . . .
C73 C 0.7137(2) 0.27686(19) 0.6740(3) 0.0361(14) Uani 1 1 d . . . . .
H73A H 0.685696 0.264488 0.699911 0.054 Uiso 1 1 calc R U . . .
H73B H 0.737644 0.248641 0.662860 0.054 Uiso 1 1 calc R U . . .
H73C H 0.695409 0.291211 0.641340 0.054 Uiso 1 1 calc R U . . .
C74 C 0.8006(3) 0.3409(2) 0.6521(3) 0.0371(14) Uani 1 1 d . . . . .
H74A H 0.778891 0.353347 0.620526 0.056 Uiso 1 1 calc R U . . .
H74B H 0.821415 0.310633 0.641109 0.056 Uiso 1 1 calc R U . . .
H74C H 0.826424 0.367322 0.664369 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2859(12) . ?
Pt1 Cl2 2.2967(12) . ?
Pt1 S1 2.3403(11) . ?
Pt1 C1 1.976(4) . ?
Pt2 Cl3 2.3031(12) . ?
Pt2 Cl4 2.3018(11) . ?
Pt2 S2 2.3487(11) . ?
Pt2 C38 1.986(4) . ?
S1 C36 1.803(6) . ?
S1 C37 1.791(5) . ?
S2 C73 1.802(5) . ?
S2 C74 1.780(6) . ?
N3 C38 1.350(6) . ?
N3 C39 1.381(5) . ?
N3 C41 1.454(6) . ?
N4 C38 1.360(6) . ?
N4 C40 1.384(6) . ?
N4 C57 1.449(6) . ?
N1 C1 1.360(6) . ?
N1 C3 1.394(6) . ?
N1 C20 1.448(6) . ?
N2 C1 1.359(6) . ?
N2 C2 1.388(6) . ?
N2 C4 1.458(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.336(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(6) . ?
C4 C9 1.405(7) . ?
C5 C6 1.407(7) . ?
C5 C10 1.519(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(7) . ?
C9 C15 1.529(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(7) . ?
C10 C13 1.542(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.550(7) . ?
C15 C18 1.522(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.509(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.406(7) . ?
C20 C25 1.394(7) . ?
C21 C22 1.392(7) . ?
C21 C26 1.520(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(7) . ?
C25 C31 1.524(7) . ?
C26 H26 1.0000 . ?
C26 C27 1.556(6) . ?
C26 C29 1.543(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.532(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.547(7) . ?
C31 C34 1.532(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.525(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.332(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(6) . ?
C41 C46 1.406(6) . ?
C42 C43 1.400(7) . ?
C42 C47 1.514(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(7) . ?
C46 C52 1.516(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.538(7) . ?
C47 C50 1.542(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.526(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.524(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.543(7) . ?
C52 C55 1.548(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.521(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.400(7) . ?
C57 C62 1.409(7) . ?
C58 C59 1.385(7) . ?
C58 C63 1.536(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.396(7) . ?
C62 C68 1.517(7) . ?
C63 H63 1.0000 . ?
C63 C64 1.533(7) . ?
C63 C66 1.557(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.526(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.502(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.538(7) . ?
C68 C71 1.551(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.516(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.529(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

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 Cl2 178.13(5) . . ?
Cl1 Pt1 S1 94.66(4) . . ?
Cl2 Pt1 S1 85.25(4) . . ?
C1 Pt1 Cl1 88.86(13) . . ?
C1 Pt1 Cl2 91.41(13) . . ?
C1 Pt1 S1 173.56(14) . . ?
Cl3 Pt2 S2 94.56(4) . . ?
Cl4 Pt2 Cl3 179.57(4) . . ?
Cl4 Pt2 S2 85.16(4) . . ?
C38 Pt2 Cl3 88.78(13) . . ?
C38 Pt2 Cl4 91.48(13) . . ?
C38 Pt2 S2 175.79(13) . . ?
C36 S1 Pt1 107.52(19) . . ?
C37 S1 Pt1 111.90(18) . . ?
C37 S1 C36 99.0(3) . . ?
C73 S2 Pt2 112.47(18) . . ?
C74 S2 Pt2 103.81(18) . . ?
C74 S2 C73 100.0(3) . . ?
C38 N3 C39 110.5(4) . . ?
C38 N3 C41 129.2(4) . . ?
C39 N3 C41 120.3(4) . . ?
C38 N4 C40 110.1(4) . . ?
C38 N4 C57 126.2(4) . . ?
C40 N4 C57 123.6(4) . . ?
C1 N1 C3 110.5(4) . . ?
C1 N1 C20 127.7(4) . . ?
C3 N1 C20 121.7(4) . . ?
C1 N2 C2 111.0(4) . . ?
C1 N2 C4 127.1(4) . . ?
C2 N2 C4 122.0(4) . . ?
N1 C1 Pt1 129.2(3) . . ?
N2 C1 Pt1 126.3(3) . . ?
N2 C1 N1 104.5(4) . . ?
N2 C2 H2 126.5 . . ?
C3 C2 N2 107.0(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C3 H3 126.5 . . ?
C2 C3 N1 107.1(4) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N2 119.0(4) . . ?
C5 C4 C9 123.9(4) . . ?
C9 C4 N2 117.1(4) . . ?
C4 C5 C6 116.5(5) . . ?
C4 C5 C10 124.6(4) . . ?
C6 C5 C10 118.9(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C15 122.7(4) . . ?
C8 C9 C4 116.5(4) . . ?
C8 C9 C15 120.8(4) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 111.5(4) . . ?
C5 C10 C13 110.5(4) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C13 112.7(4) . . ?
C13 C10 H10 107.3 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.2(4) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.6 . . ?
C10 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C10 114.6(5) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15 106.4 . . ?
C9 C15 C16 113.0(4) . . ?
C16 C15 H15 106.4 . . ?
C18 C15 C9 111.5(4) . . ?
C18 C15 H15 106.4 . . ?
C18 C15 C16 112.6(4) . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
C17 C16 C15 117.3(5) . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.0 . . ?
C15 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C15 112.9(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 118.4(4) . . ?
C25 C20 N1 118.8(4) . . ?
C25 C20 C21 122.8(4) . . ?
C20 C21 C26 122.7(4) . . ?
C22 C21 C20 117.3(4) . . ?
C22 C21 C26 120.0(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 117.1(5) . . ?
C20 C25 C31 124.6(4) . . ?
C24 C25 C31 118.3(4) . . ?
C21 C26 H26 107.2 . . ?
C21 C26 C27 111.8(4) . . ?
C21 C26 C29 112.4(4) . . ?
C27 C26 H26 107.2 . . ?
C29 C26 H26 107.2 . . ?
C29 C26 C27 110.7(4) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 115.7(5) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.2 . . ?
C26 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C26 111.9(4) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31 107.8 . . ?
C25 C31 C32 109.9(4) . . ?
C25 C31 C34 111.0(4) . . ?
C32 C31 H31 107.8 . . ?
C34 C31 H31 107.8 . . ?
C34 C31 C32 112.3(4) . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.6(5) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 108.8 . . ?
C31 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C31 113.8(5) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S1 C36 H36A 109.5 . . ?
S1 C36 H36B 109.5 . . ?
S1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S1 C37 H37A 109.5 . . ?
S1 C37 H37B 109.5 . . ?
S1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 Pt2 126.6(3) . . ?
N3 C38 N4 104.9(4) . . ?
N4 C38 Pt2 128.3(3) . . ?
N3 C39 H39 126.4 . . ?
C40 C39 N3 107.2(4) . . ?
C40 C39 H39 126.4 . . ?
N4 C40 H40 126.4 . . ?
C39 C40 N4 107.2(4) . . ?
C39 C40 H40 126.4 . . ?
C42 C41 N3 118.7(4) . . ?
C42 C41 C46 123.5(4) . . ?
C46 C41 N3 117.6(4) . . ?
C41 C42 C43 117.1(4) . . ?
C41 C42 C47 122.1(4) . . ?
C43 C42 C47 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(5) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(5) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C52 122.7(4) . . ?
C45 C46 C41 116.4(4) . . ?
C45 C46 C52 120.9(4) . . ?
C42 C47 H47 107.4 . . ?
C42 C47 C48 110.7(4) . . ?
C42 C47 C50 111.9(4) . . ?
C48 C47 H47 107.4 . . ?
C48 C47 C50 111.7(4) . . ?
C50 C47 H47 107.4 . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 C47 113.3(4) . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 108.7 . . ?
C47 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C47 114.2(4) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52 106.7 . . ?
C46 C52 C53 110.8(4) . . ?
C46 C52 C55 113.4(4) . . ?
C53 C52 H52 106.7 . . ?
C53 C52 C55 112.2(4) . . ?
C55 C52 H52 106.7 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 112.8(4) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 108.2 . . ?
C52 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 C52 116.3(4) . . ?
C56 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N4 118.4(4) . . ?
C58 C57 C62 123.1(4) . . ?
C62 C57 N4 118.5(4) . . ?
C57 C58 C63 121.8(4) . . ?
C59 C58 C57 116.8(5) . . ?
C59 C58 C63 121.2(5) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(5) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.9(5) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.8(5) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C68 122.5(4) . . ?
C61 C62 C57 116.8(5) . . ?
C61 C62 C68 120.5(5) . . ?
C58 C63 H63 107.1 . . ?
C58 C63 C66 110.5(4) . . ?
C64 C63 C58 114.2(4) . . ?
C64 C63 H63 107.1 . . ?
C64 C63 C66 110.4(4) . . ?
C66 C63 H63 107.1 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 C63 113.8(4) . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 108.4 . . ?
C63 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C67 C66 C63 115.4(5) . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.4 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68 107.0 . . ?
C62 C68 C69 113.4(4) . . ?
C62 C68 C71 110.5(4) . . ?
C69 C68 H68 107.0 . . ?
C69 C68 C71 111.6(4) . . ?
C71 C68 H68 107.0 . . ?
C68 C69 H69A 109.0 . . ?
C68 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 C68 112.8(5) . . ?
C70 C69 H69A 109.0 . . ?
C70 C69 H69B 109.0 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 108.2 . . ?
C68 C71 H71B 108.2 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 C68 116.2(5) . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
S2 C73 H73A 109.5 . . ?
S2 C73 H73B 109.5 . . ?
S2 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
S2 C74 H74A 109.5 . . ?
S2 C74 H74B 109.5 . . ?
S2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

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
N3 C39 C40 N4 1.4(5) . . . . ?
N3 C41 C42 C43 -171.1(4) . . . . ?
N3 C41 C42 C47 8.8(6) . . . . ?
N3 C41 C46 C45 173.2(4) . . . . ?
N3 C41 C46 C52 -8.6(6) . . . . ?
N4 C57 C58 C59 178.7(4) . . . . ?
N4 C57 C58 C63 -5.8(7) . . . . ?
N4 C57 C62 C61 -177.3(4) . . . . ?
N4 C57 C62 C68 7.3(7) . . . . ?
N1 C20 C21 C22 179.4(4) . . . . ?
N1 C20 C21 C26 -1.2(6) . . . . ?
N1 C20 C25 C24 -178.1(4) . . . . ?
N1 C20 C25 C31 2.6(7) . . . . ?
N2 C2 C3 N1 0.5(5) . . . . ?
N2 C4 C5 C6 -175.7(4) . . . . ?
N2 C4 C5 C10 3.6(7) . . . . ?
N2 C4 C9 C8 177.6(4) . . . . ?
N2 C4 C9 C15 -4.7(6) . . . . ?
C1 N1 C3 C2 -1.3(5) . . . . ?
C1 N1 C20 C21 105.2(5) . . . . ?
C1 N1 C20 C25 -77.2(6) . . . . ?
C1 N2 C2 C3 0.4(5) . . . . ?
C1 N2 C4 C5 -73.2(6) . . . . ?
C1 N2 C4 C9 109.4(5) . . . . ?
C2 N2 C1 Pt1 -179.2(3) . . . . ?
C2 N2 C1 N1 -1.2(5) . . . . ?
C2 N2 C4 C5 108.1(5) . . . . ?
C2 N2 C4 C9 -69.3(6) . . . . ?
C3 N1 C1 Pt1 179.4(3) . . . . ?
C3 N1 C1 N2 1.5(5) . . . . ?
C3 N1 C20 C21 -70.4(5) . . . . ?
C3 N1 C20 C25 107.2(5) . . . . ?
C4 N2 C1 Pt1 2.0(6) . . . . ?
C4 N2 C1 N1 180.0(4) . . . . ?
C4 N2 C2 C3 179.3(4) . . . . ?
C4 C5 C6 C7 -2.2(7) . . . . ?
C4 C5 C10 C11 -104.3(5) . . . . ?
C4 C5 C10 C13 129.6(5) . . . . ?
C4 C9 C15 C16 100.4(5) . . . . ?
C4 C9 C15 C18 -131.7(5) . . . . ?
C5 C4 C9 C8 0.4(7) . . . . ?
C5 C4 C9 C15 178.0(4) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C5 C10 C11 C12 71.6(6) . . . . ?
C5 C10 C13 C14 -177.9(4) . . . . ?
C6 C5 C10 C11 74.9(5) . . . . ?
C6 C5 C10 C13 -51.2(6) . . . . ?
C6 C7 C8 C9 1.2(8) . . . . ?
C7 C8 C9 C4 -1.8(7) . . . . ?
C7 C8 C9 C15 -179.5(4) . . . . ?
C8 C9 C15 C16 -82.1(6) . . . . ?
C8 C9 C15 C18 45.9(6) . . . . ?
C9 C4 C5 C6 1.5(7) . . . . ?
C9 C4 C5 C10 -179.2(4) . . . . ?
C9 C15 C16 C17 68.7(6) . . . . ?
C9 C15 C18 C19 162.1(5) . . . . ?
C10 C5 C6 C7 178.5(4) . . . . ?
C11 C10 C13 C14 56.7(6) . . . . ?
C13 C10 C11 C12 -163.5(4) . . . . ?
C16 C15 C18 C19 -69.7(6) . . . . ?
C18 C15 C16 C17 -58.7(7) . . . . ?
C20 N1 C1 Pt1 3.4(7) . . . . ?
C20 N1 C1 N2 -174.6(4) . . . . ?
C20 N1 C3 C2 175.0(4) . . . . ?
C20 C21 C22 C23 -1.6(7) . . . . ?
C20 C21 C26 C27 95.8(5) . . . . ?
C20 C21 C26 C29 -139.0(4) . . . . ?
C20 C25 C31 C32 118.6(5) . . . . ?
C20 C25 C31 C34 -116.5(5) . . . . ?
C21 C20 C25 C24 -0.6(7) . . . . ?
C21 C20 C25 C31 -179.9(4) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C21 C26 C27 C28 53.8(6) . . . . ?
C21 C26 C29 C30 160.7(4) . . . . ?
C22 C21 C26 C27 -84.7(5) . . . . ?
C22 C21 C26 C29 40.5(6) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C23 C24 C25 C20 -1.1(8) . . . . ?
C23 C24 C25 C31 178.3(5) . . . . ?
C24 C25 C31 C32 -60.7(6) . . . . ?
C24 C25 C31 C34 64.2(6) . . . . ?
C25 C20 C21 C22 1.9(7) . . . . ?
C25 C20 C21 C26 -178.7(4) . . . . ?
C25 C31 C32 C33 -177.9(4) . . . . ?
C25 C31 C34 C35 61.0(7) . . . . ?
C26 C21 C22 C23 178.9(4) . . . . ?
C27 C26 C29 C30 -73.4(5) . . . . ?
C29 C26 C27 C28 -72.3(6) . . . . ?
C32 C31 C34 C35 -175.6(5) . . . . ?
C34 C31 C32 C33 58.0(6) . . . . ?
C38 N3 C39 C40 -1.9(5) . . . . ?
C38 N3 C41 C42 -82.5(6) . . . . ?
C38 N3 C41 C46 102.5(5) . . . . ?
C38 N4 C40 C39 -0.5(5) . . . . ?
C38 N4 C57 C58 -73.2(6) . . . . ?
C38 N4 C57 C62 109.5(5) . . . . ?
C39 N3 C38 Pt2 -174.0(3) . . . . ?
C39 N3 C38 N4 1.6(5) . . . . ?
C39 N3 C41 C42 99.4(5) . . . . ?
C39 N3 C41 C46 -75.6(5) . . . . ?
C40 N4 C38 Pt2 174.8(3) . . . . ?
C40 N4 C38 N3 -0.7(5) . . . . ?
C40 N4 C57 C58 103.7(5) . . . . ?
C40 N4 C57 C62 -73.6(6) . . . . ?
C41 N3 C38 Pt2 7.7(7) . . . . ?
C41 N3 C38 N4 -176.6(4) . . . . ?
C41 N3 C39 C40 176.5(4) . . . . ?
C41 C42 C43 C44 -2.0(7) . . . . ?
C41 C42 C47 C48 -95.8(5) . . . . ?
C41 C42 C47 C50 138.8(4) . . . . ?
C41 C46 C52 C53 -135.8(4) . . . . ?
C41 C46 C52 C55 97.0(5) . . . . ?
C42 C41 C46 C45 -1.6(7) . . . . ?
C42 C41 C46 C52 176.6(4) . . . . ?
C42 C43 C44 C45 -1.5(7) . . . . ?
C42 C47 C48 C49 177.2(5) . . . . ?
C42 C47 C50 C51 -50.3(6) . . . . ?
C43 C42 C47 C48 84.1(5) . . . . ?
C43 C42 C47 C50 -41.2(6) . . . . ?
C43 C44 C45 C46 3.7(8) . . . . ?
C44 C45 C46 C41 -2.1(7) . . . . ?
C44 C45 C46 C52 179.7(4) . . . . ?
C45 C46 C52 C53 42.3(6) . . . . ?
C45 C46 C52 C55 -84.9(5) . . . . ?
C46 C41 C42 C43 3.6(7) . . . . ?
C46 C41 C42 C47 -176.4(4) . . . . ?
C46 C52 C53 C54 164.1(4) . . . . ?
C46 C52 C55 C56 65.7(6) . . . . ?
C47 C42 C43 C44 178.1(4) . . . . ?
C48 C47 C50 C51 -175.2(4) . . . . ?
C50 C47 C48 C49 -57.3(6) . . . . ?
C53 C52 C55 C56 -60.8(6) . . . . ?
C55 C52 C53 C54 -68.0(6) . . . . ?
C57 N4 C38 Pt2 -7.9(6) . . . . ?
C57 N4 C38 N3 176.6(4) . . . . ?
C57 N4 C40 C39 -177.8(4) . . . . ?
C57 C58 C59 C60 0.0(8) . . . . ?
C57 C58 C63 C64 159.5(4) . . . . ?
C57 C58 C63 C66 -75.3(6) . . . . ?
C57 C62 C68 C69 -140.2(5) . . . . ?
C57 C62 C68 C71 93.7(5) . . . . ?
C58 C57 C62 C61 5.6(7) . . . . ?
C58 C57 C62 C68 -169.9(4) . . . . ?
C58 C59 C60 C61 2.6(9) . . . . ?
C58 C63 C64 C65 -64.8(6) . . . . ?
C58 C63 C66 C67 -61.0(6) . . . . ?
C59 C58 C63 C64 -25.2(7) . . . . ?
C59 C58 C63 C66 100.0(5) . . . . ?
C59 C60 C61 C62 -1.1(9) . . . . ?
C60 C61 C62 C57 -2.9(8) . . . . ?
C60 C61 C62 C68 172.7(5) . . . . ?
C61 C62 C68 C69 44.5(6) . . . . ?
C61 C62 C68 C71 -81.7(6) . . . . ?
C62 C57 C58 C59 -4.2(7) . . . . ?
C62 C57 C58 C63 171.3(4) . . . . ?
C62 C68 C69 C70 176.2(4) . . . . ?
C62 C68 C71 C72 72.5(6) . . . . ?
C63 C58 C59 C60 -175.5(5) . . . . ?
C64 C63 C66 C67 66.3(6) . . . . ?
C66 C63 C64 C65 170.0(5) . . . . ?
C69 C68 C71 C72 -54.7(7) . . . . ?
C71 C68 C69 C70 -58.3(6) . . . . ?

_olex2_date_sample_data_collection 2022-01-17
_olex2_exptl_crystal_mounting_method 'Litho loop'
_olex2_submission_original_sample_id BM393
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.794
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8171(4)
2 0.1829(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bm177-2
_database_code_depnum_ccdc_archive 'CCDC 2143391'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM177
_chemical_formula_moiety         'C29 H40 Cl4 N2 Pt S'
_chemical_formula_sum            'C29 H40 Cl4 N2 Pt S'
_chemical_formula_weight         785.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H41 Cl4 N2 Pt S'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.94800(10)
_cell_length_b                   17.51800(10)
_cell_length_c                   17.81620(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3104.81(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    85010
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      3.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.953
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 14 20 0.0788
-10 10 14 0.0669
-7 -12 -18 0.0835
-13 -4 -7 0.0682
0 -16 19 0.0942
-1 3 -25 0.0825
-1 -21 14 0.0951
2 7 24 0.0601
1 24 -4 0.1224
-13 5 5 0.0695
12 -8 -10 0.0859
12 7 11 0.0781
-2 -9 -23 0.0839

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.145
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.8597 14.3777 20.3613 -0.0473 -0.1934 0.9800
-10.1705 10.4887 13.6086 -0.1887 -0.7919 0.5808
-6.5788 -12.2550 -18.3559 -0.0788 -0.3333 -0.9395
-13.2757 -3.7584 -7.1700 -0.2076 -0.8693 -0.4486
-0.1513 -16.2276 18.9280 0.9453 -0.2265 0.2348
-1.0562 2.7828 -24.8830 -0.6447 0.1533 -0.7489
-0.7062 -20.6900 13.6519 0.9716 -0.2326 -0.0438
1.6724 7.1751 23.8454 0.3005 -0.0707 0.9511
1.4368 24.2742 -3.8386 -0.8683 0.2084 0.4502
-13.4286 4.9547 5.2195 -0.2303 -0.9614 0.1505
11.8688 -8.3812 -10.3137 0.2128 0.8873 -0.4092
12.0702 6.5290 10.9515 0.1816 0.7611 0.6226
-1.7710 -9.2077 -23.0887 -0.2181 0.0509 -0.9746

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            138672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.673
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  84.00   1.00   14.15    --   10.01  38.00 150.00   99
  2  ω     39.00  99.00   1.00   14.15    --   10.01 178.00   0.00   60
  3  ω    -78.00  98.00   1.00   14.15    --   10.01   0.00 -30.00  176
  4  ω    -31.00  90.00   1.00   14.15    --   10.01  19.00  60.00  121
  5  ω    -88.00 -43.00   1.00   14.15    --  -11.19 155.00  27.42   45
  6  ω    -67.00 -26.00   1.00   14.15    --  -11.19 124.00-177.06   41
  7  ω    -42.00  21.00   1.00   14.15    --  -11.19 -77.00-180.00   63
  8  ω    -88.00 -43.00   1.00   14.15    --  -11.19 155.00-112.80   45
  9  ω    -15.00  51.00   1.00   14.15    --   10.01 -99.00-180.00   66
 10  ω    -15.00  30.00   1.00   14.15    --  -11.19 -99.00 -60.00   45
 11  ω    -87.00 -43.00   1.00   14.15    --  -11.19 154.00  94.38   44
 12  ω    -65.00 -24.00   1.00   14.15    --  -11.19 121.00-148.57   41
 13  ω    -88.00 -43.00   1.00   14.15    --  -11.19 155.00 -69.80   45
 14  ω    -88.00 -43.00   1.00   14.15    --  -11.19 155.00 -32.96   45
 15  ω    -78.00  49.00   1.00   14.15    --   10.01   0.00-120.00  127
 16  ω    -78.00  98.00   1.00   14.15    --   10.01   0.00-150.00  176
 17  ω    -78.00  98.00   1.00   14.15    --   10.01   0.00-180.00  176
 18  ω    -15.00  30.00   1.00   14.15    --  -11.19 -99.00  90.00   45
 19  ω    -15.00  30.00   1.00   14.15    --  -11.19 -99.00-120.00   45
 20  ω    -89.00 -45.00   1.00   14.15    --  -11.19 157.00  62.69   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133321000
_diffrn_orient_matrix_UB_12      -0.0331360000
_diffrn_orient_matrix_UB_13      0.0216391000
_diffrn_orient_matrix_UB_21      0.0693327000
_diffrn_orient_matrix_UB_22      0.0030963000
_diffrn_orient_matrix_UB_23      -0.0087591000
_diffrn_orient_matrix_UB_31      0.0098411000
_diffrn_orient_matrix_UB_32      0.0230658000
_diffrn_orient_matrix_UB_33      0.0322573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                8165
_reflns_number_total             8428
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 3444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0401(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.047
_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)+(0.0171P)²+1.4545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0358
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C6(H6), C20(H20), C8(H8), C7(H7), C19(H19)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C26(H26A,H26B,
 H26C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C12(H12A,
 H12B,H12C), C29(H29A,H29B,H29C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56488(2) 0.49550(2) 0.26178(2) 0.01258(3) Uani 1 1 d . . . . .
Cl4 Cl 0.39111(7) 0.50103(6) 0.17767(3) 0.02425(14) Uani 1 1 d . . . . .
Cl3 Cl 0.74243(6) 0.49309(6) 0.34458(4) 0.02424(14) Uani 1 1 d . . . . .
Cl1 Cl 0.24733(9) 0.59880(5) 0.50997(5) 0.0263(2) Uani 1 1 d . . . . .
S1 S 0.71922(9) 0.47657(4) 0.16377(5) 0.02549(19) Uani 1 1 d . . . . .
Cl2 Cl 0.23621(10) 0.40251(5) 0.50829(5) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.3968(3) 0.56093(12) 0.38746(14) 0.0120(5) Uani 1 1 d . . . . .
C1 C 0.4396(2) 0.49843(16) 0.34858(12) 0.0110(4) Uani 1 1 d . . . . .
N2 N 0.3878(3) 0.43725(12) 0.38523(14) 0.0114(5) Uani 1 1 d . . . . .
C4 C 0.4162(3) 0.64040(14) 0.36760(16) 0.0122(6) Uani 1 1 d . . . . .
C2 C 0.3189(3) 0.53793(16) 0.44806(17) 0.0156(6) Uani 1 1 d . . . . .
C13 C 0.2014(3) 0.63099(17) 0.28826(18) 0.0187(6) Uani 1 1 d . . . . .
H13 H 0.222533 0.575238 0.290587 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3010(3) 0.25331(16) 0.29380(17) 0.0173(6) Uani 1 1 d . . . . .
H18 H 0.236193 0.233037 0.260063 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5328(3) 0.75819(16) 0.38181(18) 0.0190(7) Uani 1 1 d . . . . .
H6 H 0.603765 0.787644 0.402632 0.023 Uiso 1 1 calc R U . . .
C20 C 0.4927(3) 0.23420(17) 0.37188(18) 0.0184(6) Uani 1 1 d . . . . .
H20 H 0.558515 0.200564 0.391811 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3372(3) 0.75178(17) 0.30424(18) 0.0202(7) Uani 1 1 d . . . . .
H8 H 0.274303 0.776778 0.272500 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5224(3) 0.68100(16) 0.40063(18) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.4433(4) 0.79256(16) 0.33410(18) 0.0214(7) Uani 1 1 d . . . . .
H7 H 0.454266 0.844871 0.321455 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3134(3) 0.46164(16) 0.44707(17) 0.0146(6) Uani 1 1 d . . . . .
C9 C 0.3211(3) 0.67410(16) 0.32016(18) 0.0154(6) Uani 1 1 d . . . . .
C19 C 0.3992(3) 0.20602(16) 0.32205(18) 0.0186(7) Uani 1 1 d . . . . .
H19 H 0.402523 0.153969 0.307188 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6210(3) 0.64661(17) 0.45577(19) 0.0194(7) Uani 1 1 d . . . . .
H10 H 0.610386 0.589855 0.454735 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4937(3) 0.31086(16) 0.39411(18) 0.0147(6) Uani 1 1 d . . . . .
C22 C 0.1794(3) 0.37969(16) 0.28534(18) 0.0176(6) Uani 1 1 d . . . . .
H22 H 0.206991 0.434365 0.290063 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3942(3) 0.35744(15) 0.36210(18) 0.0130(6) Uani 1 1 d . . . . .
C14 C 0.1734(4) 0.6513(2) 0.2060(2) 0.0258(7) Uani 1 1 d . . . . .
H14A H 0.140110 0.703867 0.202928 0.039 Uiso 1 1 calc R U . . .
H14B H 0.105633 0.616377 0.185681 0.039 Uiso 1 1 calc R U . . .
H14C H 0.256583 0.646676 0.176915 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1458(4) 0.3642(2) 0.2025(2) 0.0271(8) Uani 1 1 d . . . . .
H23A H 0.228749 0.364676 0.172792 0.041 Uiso 1 1 calc R U . . .
H23B H 0.084791 0.403855 0.183892 0.041 Uiso 1 1 calc R U . . .
H23C H 0.102446 0.314174 0.197872 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6569(4) 0.5118(2) 0.07512(17) 0.0392(9) Uani 1 1 d . . . . .
H28A H 0.577361 0.482417 0.060335 0.059 Uiso 1 1 calc R U . . .
H28B H 0.726820 0.506198 0.036729 0.059 Uiso 1 1 calc R U . . .
H28C H 0.632858 0.565759 0.080159 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2942(3) 0.33050(15) 0.31356(17) 0.0138(6) Uani 1 1 d . . . . .
C25 C 0.5969(3) 0.33838(17) 0.45021(18) 0.0186(7) Uani 1 1 d . . . . .
H25 H 0.591529 0.395314 0.452955 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7397(3) 0.31632(19) 0.4271(2) 0.0250(7) Uani 1 1 d . . . . .
H26A H 0.749622 0.260716 0.429416 0.037 Uiso 1 1 calc R U . . .
H26B H 0.804272 0.340272 0.461326 0.037 Uiso 1 1 calc R U . . .
H26C H 0.756777 0.333851 0.375738 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0531(4) 0.3678(2) 0.3327(2) 0.0314(8) Uani 1 1 d . . . . .
H24A H -0.019324 0.400465 0.313668 0.047 Uiso 1 1 calc R U . . .
H24B H 0.072212 0.381231 0.385072 0.047 Uiso 1 1 calc R U . . .
H24C H 0.025265 0.314256 0.329894 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5669(5) 0.30586(19) 0.52871(18) 0.0286(7) Uani 1 1 d . . . . .
H27A H 0.480016 0.325238 0.546308 0.043 Uiso 1 1 calc R U . . .
H27B H 0.637735 0.321624 0.563640 0.043 Uiso 1 1 calc R U . . .
H27C H 0.563817 0.250002 0.526149 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0744(4) 0.6448(2) 0.3351(2) 0.0321(8) Uani 1 1 d . . . . .
H15A H 0.091033 0.629608 0.387185 0.048 Uiso 1 1 calc R U . . .
H15B H 0.000126 0.614445 0.314592 0.048 Uiso 1 1 calc R U . . .
H15C H 0.050721 0.699044 0.333328 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5903(4) 0.6749(2) 0.5358(2) 0.0334(9) Uani 1 1 d . . . . .
H12A H 0.599171 0.730538 0.537646 0.050 Uiso 1 1 calc R U . . .
H12B H 0.653779 0.651632 0.571100 0.050 Uiso 1 1 calc R U . . .
H12C H 0.498371 0.660378 0.549543 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8612(3) 0.53851(19) 0.1750(2) 0.0302(8) Uani 1 1 d . . . . .
H29A H 0.830600 0.591651 0.176796 0.045 Uiso 1 1 calc R U . . .
H29B H 0.922809 0.531782 0.132610 0.045 Uiso 1 1 calc R U . . .
H29C H 0.907960 0.525968 0.221869 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7669(4) 0.6660(2) 0.4360(2) 0.0309(8) Uani 1 1 d . . . . .
H11A H 0.785084 0.651211 0.383975 0.046 Uiso 1 1 calc R U . . .
H11B H 0.827593 0.638185 0.469655 0.046 Uiso 1 1 calc R U . . .
H11C H 0.781434 0.721015 0.441884 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl4 2.2898(6) . ?
Pt1 Cl3 2.3016(7) . ?
Pt1 S1 2.3486(7) . ?
Pt1 C1 1.987(2) . ?
Cl1 C2 1.691(3) . ?
S1 C28 1.805(4) . ?
S1 C29 1.793(3) . ?
Cl2 C3 1.689(3) . ?
N1 C1 1.364(3) . ?
N1 C4 1.449(3) . ?
N1 C2 1.389(4) . ?
C1 N2 1.357(3) . ?
N2 C3 1.395(4) . ?
N2 C16 1.459(3) . ?
C4 C5 1.403(4) . ?
C4 C9 1.399(4) . ?
C2 C3 1.338(3) . ?
C13 H13 1.0000 . ?
C13 C9 1.520(4) . ?
C13 C14 1.533(5) . ?
C13 C15 1.533(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C18 C17 1.399(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(4) . ?
C6 C7 1.370(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(4) . ?
C20 C21 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(5) . ?
C8 C9 1.399(4) . ?
C5 C10 1.513(5) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.539(5) . ?
C10 C11 1.532(5) . ?
C21 C16 1.404(4) . ?
C21 C25 1.511(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.538(5) . ?
C22 C17 1.516(4) . ?
C22 C24 1.528(5) . ?
C16 C17 1.401(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(5) . ?
C25 C27 1.539(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
Cl4 Pt1 Cl3 178.27(4) . . ?
Cl4 Pt1 S1 90.74(3) . . ?
Cl3 Pt1 S1 88.41(3) . . ?
C1 Pt1 Cl4 92.00(7) . . ?
C1 Pt1 Cl3 89.02(7) . . ?
C1 Pt1 S1 172.92(8) . . ?
C28 S1 Pt1 112.21(12) . . ?
C29 S1 Pt1 110.27(12) . . ?
C29 S1 C28 99.31(17) . . ?
C1 N1 C4 127.3(2) . . ?
C1 N1 C2 109.6(2) . . ?
C2 N1 C4 122.9(2) . . ?
N1 C1 Pt1 127.7(2) . . ?
N2 C1 Pt1 126.3(2) . . ?
N2 C1 N1 105.74(18) . . ?
C1 N2 C3 109.9(2) . . ?
C1 N2 C16 127.2(2) . . ?
C3 N2 C16 122.7(2) . . ?
C5 C4 N1 119.0(3) . . ?
C9 C4 N1 117.6(3) . . ?
C9 C4 C5 123.3(3) . . ?
N1 C2 Cl1 124.0(2) . . ?
C3 C2 Cl1 128.4(3) . . ?
C3 C2 N1 107.6(3) . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 112.6(3) . . ?
C9 C13 C15 111.3(3) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 109.5(3) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C7 C6 C5 121.7(3) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C5 C10 124.0(3) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C10 119.6(3) . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N2 C3 Cl2 124.3(2) . . ?
C2 C3 Cl2 128.5(3) . . ?
C2 C3 N2 107.2(3) . . ?
C4 C9 C13 123.1(3) . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C13 119.8(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C5 C10 H10 108.4 . . ?
C5 C10 C12 110.2(3) . . ?
C5 C10 C11 112.1(3) . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C12 109.2(3) . . ?
C20 C21 C16 115.9(3) . . ?
C20 C21 C25 119.9(3) . . ?
C16 C21 C25 124.2(3) . . ?
C23 C22 H22 108.0 . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C23 112.4(3) . . ?
C17 C22 C24 111.0(3) . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 109.2(3) . . ?
C21 C16 N2 118.2(3) . . ?
C17 C16 N2 117.8(3) . . ?
C17 C16 C21 123.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C17 C22 120.1(3) . . ?
C18 C17 C16 116.5(3) . . ?
C16 C17 C22 123.3(2) . . ?
C21 C25 H25 108.3 . . ?
C21 C25 C26 111.9(3) . . ?
C21 C25 C27 110.6(3) . . ?
C26 C25 H25 108.3 . . ?
C26 C25 C27 109.3(3) . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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 C1 N2 C3 174.9(2) . . . . ?
Pt1 C1 N2 C16 -10.9(4) . . . . ?
Cl1 C2 C3 Cl2 -1.4(6) . . . . ?
Cl1 C2 C3 N2 179.9(2) . . . . ?
N1 C1 N2 C3 -0.3(3) . . . . ?
N1 C1 N2 C16 174.0(3) . . . . ?
N1 C4 C5 C6 -177.4(3) . . . . ?
N1 C4 C5 C10 0.8(4) . . . . ?
N1 C4 C9 C13 -0.9(4) . . . . ?
N1 C4 C9 C8 177.0(3) . . . . ?
N1 C2 C3 Cl2 178.3(2) . . . . ?
N1 C2 C3 N2 -0.3(4) . . . . ?
C1 N1 C4 C5 -97.5(4) . . . . ?
C1 N1 C4 C9 87.0(4) . . . . ?
C1 N1 C2 Cl1 179.9(2) . . . . ?
C1 N1 C2 C3 0.1(4) . . . . ?
C1 N2 C3 Cl2 -178.3(2) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C1 N2 C16 C21 98.3(4) . . . . ?
C1 N2 C16 C17 -86.5(4) . . . . ?
N2 C16 C17 C18 -178.5(3) . . . . ?
N2 C16 C17 C22 -1.1(4) . . . . ?
C4 N1 C1 Pt1 10.3(4) . . . . ?
C4 N1 C1 N2 -174.7(3) . . . . ?
C4 N1 C2 Cl1 -5.0(4) . . . . ?
C4 N1 C2 C3 175.2(3) . . . . ?
C4 C5 C10 C12 -105.6(4) . . . . ?
C4 C5 C10 C11 132.5(3) . . . . ?
C2 N1 C1 Pt1 -174.96(19) . . . . ?
C2 N1 C1 N2 0.1(3) . . . . ?
C2 N1 C4 C5 88.3(4) . . . . ?
C2 N1 C4 C9 -87.2(4) . . . . ?
C6 C5 C10 C12 72.6(4) . . . . ?
C6 C5 C10 C11 -49.3(4) . . . . ?
C20 C21 C16 N2 178.0(3) . . . . ?
C20 C21 C16 C17 3.0(5) . . . . ?
C20 C21 C25 C26 51.9(4) . . . . ?
C20 C21 C25 C27 -70.2(4) . . . . ?
C5 C4 C9 C13 -176.2(3) . . . . ?
C5 C4 C9 C8 1.7(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C7 C6 C5 C4 0.5(5) . . . . ?
C7 C6 C5 C10 -177.8(3) . . . . ?
C7 C8 C9 C4 0.4(5) . . . . ?
C7 C8 C9 C13 178.4(3) . . . . ?
C3 N2 C16 C21 -88.1(4) . . . . ?
C3 N2 C16 C17 87.1(4) . . . . ?
C9 C4 C5 C6 -2.2(5) . . . . ?
C9 C4 C5 C10 176.1(3) . . . . ?
C9 C8 C7 C6 -2.0(5) . . . . ?
C19 C18 C17 C22 -176.0(3) . . . . ?
C19 C18 C17 C16 1.4(5) . . . . ?
C19 C20 C21 C16 -0.4(5) . . . . ?
C19 C20 C21 C25 178.7(3) . . . . ?
C21 C20 C19 C18 -1.5(5) . . . . ?
C21 C16 C17 C18 -3.5(5) . . . . ?
C21 C16 C17 C22 173.9(3) . . . . ?
C16 N2 C3 Cl2 7.1(4) . . . . ?
C16 N2 C3 C2 -174.2(3) . . . . ?
C16 C21 C25 C26 -129.0(3) . . . . ?
C16 C21 C25 C27 108.9(3) . . . . ?
C14 C13 C9 C4 -139.5(3) . . . . ?
C14 C13 C9 C8 42.6(4) . . . . ?
C23 C22 C17 C18 -42.1(4) . . . . ?
C23 C22 C17 C16 140.6(3) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C25 C21 C16 N2 -1.2(4) . . . . ?
C25 C21 C16 C17 -176.1(3) . . . . ?
C24 C22 C17 C18 80.5(4) . . . . ?
C24 C22 C17 C16 -96.8(4) . . . . ?
C15 C13 C9 C4 97.1(4) . . . . ?
C15 C13 C9 C8 -80.8(4) . . . . ?

_olex2_date_sample_data_collection 2021-02-16
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM177
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bm303
_database_code_depnum_ccdc_archive 'CCDC 2143393'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM303
_chemical_formula_moiety         'C95 H78 Cl2 N2 Pt S'
_chemical_formula_sum            'C95 H78 Cl2 N2 Pt S'
_chemical_formula_weight         1545.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C95 H79 Cl2 N2 Pt S'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.9622(3)
_cell_length_b                   22.0497(3)
_cell_length_c                   21.8292(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.583(2)
_cell_angle_gamma                90
_cell_volume                     7282.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23918
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.2220
_cell_measurement_theta_min      2.8510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -30 4 0.0793
11 10 19 0.1341
5 30 -4 0.0891
-10 -5 -21 0.1503
-3 -31 -2 0.0830
21 1 -21 0.0068
1 31 4 0.0795
-21 -1 20 0.0561

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.065
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.8015 -30.2686 4.4903 0.0301 0.1297 0.9911
10.6450 9.7194 19.3833 0.2071 0.8633 -0.4603
4.9323 30.2583 -4.1857 -0.0269 -0.1165 -0.9928
-10.3419 -5.4043 -20.8957 -0.2205 -0.9197 0.3249
-2.6123 -30.7003 -2.0038 0.1629 -0.0377 0.9859
20.6551 0.6897 -20.5465 0.9412 -0.2256 -0.2516
0.7313 30.7515 3.8920 -0.2497 0.0585 -0.9666
-20.6682 -1.3438 20.4612 -0.9357 0.2243 0.2721

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.716
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  19.00   1.00   35.00    --   -8.69 -57.00-120.00  101
  2  ω    -42.00  24.00   1.00   35.00    --   -8.69 -77.00  90.00   66
  3  ω    -37.00  64.00   1.00   35.00    --   -8.69  57.00  30.00  101
  4  ω    -15.00  17.00   1.00   35.00    --    7.60 -99.00-180.00   32
  5  ω    -11.00  49.00   1.00   35.00    --    7.60 -99.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0391633000
_diffrn_orient_matrix_UB_12      -0.0082010000
_diffrn_orient_matrix_UB_13      -0.0067119000
_diffrn_orient_matrix_UB_21      0.0225812000
_diffrn_orient_matrix_UB_22      -0.0028850000
_diffrn_orient_matrix_UB_23      0.0335834000
_diffrn_orient_matrix_UB_31      -0.0124966000
_diffrn_orient_matrix_UB_32      -0.0309624000
_diffrn_orient_matrix_UB_33      -0.0013567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11326
_reflns_number_total             16300
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         16300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.008
_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)+(0.0211P)²+7.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C10(H10), C23(H23), C36(H36), C55(H55), C68(H68), C81(H81)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C51(H51), C53(H53), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
  C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
2.c Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C95(H95A,H95B,H95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62284(2) 0.24930(2) 0.49933(2) 0.01853(4) Uani 1 1 d . . . . .
Cl1 Cl 0.67441(5) 0.15409(3) 0.48755(4) 0.02779(18) Uani 1 1 d . . . . .
Cl2 Cl 0.57247(6) 0.34623(3) 0.50482(4) 0.02859(18) Uani 1 1 d . . . . .
S1 S 0.50082(6) 0.24338(4) 0.40499(4) 0.0334(2) Uani 1 1 d . . . . .
N1 N 0.80316(16) 0.26401(10) 0.60281(12) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.69478(16) 0.26792(10) 0.64173(12) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.7136(2) 0.26024(12) 0.58521(14) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.8391(2) 0.27464(12) 0.66903(14) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.899913 0.279464 0.692752 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7715(2) 0.27674(12) 0.69285(15) 0.0190(6) Uani 1 1 d . . . . .
H3 H 0.775572 0.283106 0.736742 0.023 Uiso 1 1 calc R U . . .
C4 C 0.85235(19) 0.25176(12) 0.55894(14) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.9000(2) 0.19751(12) 0.56602(15) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.9361(2) 0.18177(13) 0.51787(15) 0.0209(7) Uani 1 1 d . . . . .
H6 H 0.968430 0.145040 0.521690 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9256(2) 0.21852(13) 0.46466(15) 0.0214(7) Uani 1 1 d . . . . .
C8 C 0.8855(2) 0.27462(13) 0.46251(15) 0.0221(7) Uani 1 1 d . . . . .
H8 H 0.882087 0.301132 0.427487 0.026 Uiso 1 1 calc R U . . .
C9 C 0.85029(19) 0.29327(12) 0.50993(14) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.9189(2) 0.15843(12) 0.62655(14) 0.0198(7) Uani 1 1 d . . . . .
H10 H 0.865637 0.160897 0.641153 0.024 Uiso 1 1 calc R U . . .
C11 C 0.9309(2) 0.09147(13) 0.61209(15) 0.0219(7) Uani 1 1 d . . . . .
C12 C 1.0121(2) 0.06290(13) 0.63305(16) 0.0273(7) Uani 1 1 d . . . . .
H12 H 1.062512 0.084485 0.658848 0.033 Uiso 1 1 calc R U . . .
C13 C 1.0206(2) 0.00282(15) 0.61669(19) 0.0383(9) Uani 1 1 d . . . . .
H13 H 1.076828 -0.016366 0.630780 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9480(3) -0.02863(15) 0.5803(2) 0.0462(11) Uani 1 1 d . . . . .
H14 H 0.953870 -0.069794 0.569471 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8664(3) -0.00109(15) 0.5592(2) 0.0427(10) Uani 1 1 d . . . . .
H15 H 0.816069 -0.023084 0.533944 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8585(2) 0.05868(14) 0.57492(18) 0.0329(8) Uani 1 1 d . . . . .
H16 H 0.802238 0.077757 0.560004 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9964(2) 0.18318(12) 0.68124(15) 0.0211(7) Uani 1 1 d . . . . .
C18 C 1.0055(2) 0.16525(14) 0.74434(16) 0.0274(8) Uani 1 1 d . . . . .
H18 H 0.963827 0.137988 0.751985 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0744(2) 0.18668(15) 0.79578(17) 0.0321(8) Uani 1 1 d . . . . .
H19 H 1.080145 0.173152 0.838252 0.038 Uiso 1 1 calc R U . . .
C20 C 1.1350(2) 0.22740(15) 0.78664(17) 0.0335(8) Uani 1 1 d . . . . .
H20 H 1.181804 0.242308 0.822325 0.040 Uiso 1 1 calc R U . . .
C21 C 1.1260(2) 0.24601(14) 0.72434(17) 0.0309(8) Uani 1 1 d . . . . .
H21 H 1.166620 0.274422 0.717183 0.037 Uiso 1 1 calc R U . . .
C22 C 1.0581(2) 0.22357(14) 0.67216(16) 0.0260(7) Uani 1 1 d . . . . .
H22 H 1.053901 0.236043 0.629617 0.031 Uiso 1 1 calc R U . . .
C23 C 0.9558(2) 0.19705(13) 0.40845(15) 0.0216(7) Uani 1 1 d . . . . .
H23 H 1.007187 0.169340 0.427266 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8854(2) 0.15998(13) 0.35899(15) 0.0214(7) Uani 1 1 d . . . . .
C25 C 0.9033(2) 0.13647(13) 0.30507(15) 0.0261(7) Uani 1 1 d . . . . .
H25 H 0.958860 0.144494 0.299470 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8418(2) 0.10176(14) 0.25967(16) 0.0303(8) Uani 1 1 d . . . . .
H26 H 0.855444 0.086095 0.223411 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7606(2) 0.08987(15) 0.26705(17) 0.0342(8) Uani 1 1 d . . . . .
H27 H 0.717662 0.066841 0.235454 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7425(2) 0.11170(15) 0.32061(18) 0.0360(9) Uani 1 1 d . . . . .
H28 H 0.687313 0.102675 0.326481 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8038(2) 0.14663(14) 0.36590(17) 0.0306(8) Uani 1 1 d . . . . .
H29 H 0.789997 0.161731 0.402289 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9907(2) 0.25118(13) 0.37991(15) 0.0216(6) Uani 1 1 d . . . . .
C31 C 1.0693(2) 0.27780(15) 0.41707(17) 0.0315(8) Uani 1 1 d . . . . .
H31 H 1.102376 0.259535 0.456842 0.038 Uiso 1 1 calc R U . . .
C32 C 1.1002(2) 0.33011(16) 0.39742(18) 0.0380(9) Uani 1 1 d . . . . .
H32 H 1.154339 0.347530 0.423325 0.046 Uiso 1 1 calc R U . . .
C33 C 1.0526(2) 0.35701(15) 0.34025(18) 0.0347(9) Uani 1 1 d . . . . .
H33 H 1.073421 0.393352 0.326744 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9749(2) 0.33152(15) 0.30259(17) 0.0340(8) Uani 1 1 d . . . . .
H34 H 0.942204 0.350119 0.262901 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9437(2) 0.27849(14) 0.32232(16) 0.0270(7) Uani 1 1 d . . . . .
H35 H 0.889805 0.261020 0.296041 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8143(2) 0.35794(12) 0.50892(15) 0.0207(7) Uani 1 1 d . . . . .
H36 H 0.748996 0.354612 0.500098 0.025 Uiso 1 1 calc R U . . .
C37 C 0.8287(2) 0.39519(13) 0.45441(16) 0.0234(7) Uani 1 1 d . . . . .
C38 C 0.9101(2) 0.42191(14) 0.46012(17) 0.0290(8) Uani 1 1 d . . . . .
H38 H 0.956461 0.420026 0.500193 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9240(3) 0.45127(14) 0.40783(18) 0.0359(9) Uani 1 1 d . . . . .
H39 H 0.979997 0.468756 0.412145 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8577(3) 0.45498(17) 0.3506(2) 0.0446(10) Uani 1 1 d . . . . .
H40 H 0.867671 0.474669 0.314819 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7769(3) 0.43058(19) 0.34423(19) 0.0483(11) Uani 1 1 d . . . . .
H41 H 0.730372 0.434195 0.304389 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7622(2) 0.40030(16) 0.39607(17) 0.0355(9) Uani 1 1 d . . . . .
H42 H 0.705892 0.383065 0.391080 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8523(2) 0.39120(13) 0.57308(16) 0.0238(7) Uani 1 1 d . . . . .
C44 C 0.8004(3) 0.43512(14) 0.58998(18) 0.0340(9) Uani 1 1 d . . . . .
H44 H 0.741578 0.442013 0.562732 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8340(3) 0.46863(15) 0.6460(2) 0.0449(11) Uani 1 1 d . . . . .
H45 H 0.798148 0.498525 0.656771 0.054 Uiso 1 1 calc R U . . .
C46 C 0.9187(3) 0.45912(16) 0.6863(2) 0.0472(11) Uani 1 1 d . . . . .
H46 H 0.941240 0.482164 0.724885 0.057 Uiso 1 1 calc R U . . .
C47 C 0.9708(3) 0.41607(16) 0.67060(18) 0.0433(10) Uani 1 1 d . . . . .
H47 H 1.029236 0.409168 0.698497 0.052 Uiso 1 1 calc R U . . .
C48 C 0.9380(2) 0.38253(14) 0.61380(17) 0.0300(8) Uani 1 1 d . . . . .
H48 H 0.974752 0.353424 0.602871 0.036 Uiso 1 1 calc R U . . .
C49 C 0.60596(19) 0.26850(12) 0.64596(14) 0.0168(6) Uani 1 1 d . . . . .
C50 C 0.5562(2) 0.21473(12) 0.63440(15) 0.0190(7) Uani 1 1 d . . . . .
C51 C 0.4676(2) 0.21839(13) 0.63006(14) 0.0199(7) Uani 1 1 d . . . . .
H51 H 0.431909 0.183008 0.619353 0.024 Uiso 1 1 calc R U . . .
C52 C 0.4296(2) 0.27237(13) 0.64094(14) 0.0185(6) Uani 1 1 d . . . . .
C53 C 0.4840(2) 0.32259(12) 0.65984(15) 0.0194(7) Uani 1 1 d . . . . .
H53 H 0.460285 0.358564 0.671698 0.023 Uiso 1 1 calc R U . . .
C54 C 0.57171(19) 0.32228(12) 0.66208(14) 0.0175(6) Uani 1 1 d . . . . .
C55 C 0.5988(2) 0.15328(13) 0.62974(16) 0.0238(7) Uani 1 1 d . . . . .
H55 H 0.624349 0.156285 0.593572 0.029 Uiso 1 1 calc R U . . .
C56 C 0.5311(2) 0.10135(13) 0.61301(17) 0.0250(7) Uani 1 1 d . . . . .
C57 C 0.5039(2) 0.07333(13) 0.66055(17) 0.0296(8) Uani 1 1 d . . . . .
H57 H 0.528987 0.085261 0.704428 0.036 Uiso 1 1 calc R U . . .
C58 C 0.4400(2) 0.02788(15) 0.64418(19) 0.0373(9) Uani 1 1 d . . . . .
H58 H 0.421053 0.009597 0.676919 0.045 Uiso 1 1 calc R U . . .
C59 C 0.4040(2) 0.00914(14) 0.58090(19) 0.0376(9) Uani 1 1 d . . . . .
H59 H 0.360738 -0.022085 0.569918 0.045 Uiso 1 1 calc R U . . .
C60 C 0.4314(3) 0.03610(15) 0.53427(19) 0.0402(9) Uani 1 1 d . . . . .
H60 H 0.407003 0.023330 0.490613 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4948(2) 0.08222(14) 0.54984(17) 0.0328(8) Uani 1 1 d . . . . .
H61 H 0.512951 0.100512 0.516743 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6742(2) 0.13811(13) 0.69046(19) 0.0313(8) Uani 1 1 d . . . . .
C63 C 0.6834(2) 0.16284(16) 0.75013(19) 0.0374(9) Uani 1 1 d . . . . .
H63 H 0.642219 0.192234 0.754569 0.045 Uiso 1 1 calc R U . . .
C64 C 0.7527(3) 0.1450(2) 0.8039(2) 0.0568(13) Uani 1 1 d . . . . .
H64 H 0.758823 0.162043 0.845062 0.068 Uiso 1 1 calc R U . . .
C65 C 0.8127(3) 0.1024(3) 0.7975(3) 0.079(2) Uani 1 1 d . . . . .
H65 H 0.860225 0.090192 0.834212 0.095 Uiso 1 1 calc R U . . .
C66 C 0.8037(3) 0.0780(2) 0.7383(4) 0.0777(19) Uani 1 1 d . . . . .
H66 H 0.845290 0.048945 0.733790 0.093 Uiso 1 1 calc R U . . .
C67 C 0.7355(2) 0.09489(15) 0.6858(3) 0.0513(12) Uani 1 1 d . . . . .
H67 H 0.729459 0.076893 0.645092 0.062 Uiso 1 1 calc R U . . .
C68 C 0.3316(2) 0.27841(13) 0.63411(15) 0.0206(7) Uani 1 1 d . . . . .
H68 H 0.329260 0.287939 0.678326 0.025 Uiso 1 1 calc R U . . .
C69 C 0.2816(2) 0.21906(13) 0.61445(15) 0.0209(7) Uani 1 1 d . . . . .
C70 C 0.2479(2) 0.20110(14) 0.55080(16) 0.0259(7) Uani 1 1 d . . . . .
H70 H 0.253403 0.227101 0.517592 0.031 Uiso 1 1 calc R U . . .
C71 C 0.2059(2) 0.14535(14) 0.53466(16) 0.0287(8) Uani 1 1 d . . . . .
H71 H 0.182543 0.133798 0.490548 0.034 Uiso 1 1 calc R U . . .
C72 C 0.1979(2) 0.10688(15) 0.58191(18) 0.0322(8) Uani 1 1 d . . . . .
H72 H 0.169072 0.068885 0.570674 0.039 Uiso 1 1 calc R U . . .
C73 C 0.2321(2) 0.12384(15) 0.64568(17) 0.0323(8) Uani 1 1 d . . . . .
H73 H 0.227707 0.097252 0.678754 0.039 Uiso 1 1 calc R U . . .
C74 C 0.2728(2) 0.17940(14) 0.66162(16) 0.0262(7) Uani 1 1 d . . . . .
H74 H 0.295296 0.190890 0.705800 0.031 Uiso 1 1 calc R U . . .
C75 C 0.2875(2) 0.33180(13) 0.59143(15) 0.0225(7) Uani 1 1 d . . . . .
C76 C 0.3235(2) 0.36128(14) 0.54913(16) 0.0287(8) Uani 1 1 d . . . . .
H76 H 0.375887 0.345989 0.543055 0.034 Uiso 1 1 calc R U . . .
C77 C 0.2834(2) 0.41292(14) 0.51561(17) 0.0327(8) Uani 1 1 d . . . . .
H77 H 0.309171 0.433072 0.487549 0.039 Uiso 1 1 calc R U . . .
C78 C 0.2057(2) 0.43495(15) 0.52324(18) 0.0362(9) Uani 1 1 d . . . . .
H78 H 0.178457 0.470423 0.500981 0.043 Uiso 1 1 calc R U . . .
C79 C 0.1688(2) 0.40459(15) 0.56354(18) 0.0349(9) Uani 1 1 d . . . . .
H79 H 0.115060 0.418895 0.568241 0.042 Uiso 1 1 calc R U . . .
C80 C 0.2082(2) 0.35441(14) 0.59671(17) 0.0295(8) Uani 1 1 d . . . . .
H80 H 0.181249 0.334292 0.624067 0.035 Uiso 1 1 calc R U . . .
C81 C 0.6281(2) 0.37947(12) 0.68362(15) 0.0190(6) Uani 1 1 d . . . . .
H81 H 0.673006 0.380020 0.660470 0.023 Uiso 1 1 calc R U . . .
C82 C 0.5722(2) 0.43719(12) 0.66443(15) 0.0209(7) Uani 1 1 d . . . . .
C83 C 0.5624(2) 0.46477(13) 0.60546(15) 0.0233(7) Uani 1 1 d . . . . .
H83 H 0.592704 0.448846 0.577942 0.028 Uiso 1 1 calc R U . . .
C84 C 0.5091(2) 0.51524(14) 0.58635(17) 0.0319(8) Uani 1 1 d . . . . .
H84 H 0.503196 0.533793 0.545919 0.038 Uiso 1 1 calc R U . . .
C85 C 0.4643(2) 0.53883(14) 0.62542(18) 0.0348(9) Uani 1 1 d . . . . .
H85 H 0.427068 0.573148 0.611755 0.042 Uiso 1 1 calc R U . . .
C86 C 0.4740(2) 0.51226(14) 0.68467(18) 0.0292(8) Uani 1 1 d . . . . .
H86 H 0.442922 0.528170 0.711656 0.035 Uiso 1 1 calc R U . . .
C87 C 0.5289(2) 0.46251(13) 0.70476(16) 0.0249(7) Uani 1 1 d . . . . .
H87 H 0.537153 0.445485 0.746249 0.030 Uiso 1 1 calc R U . . .
C88 C 0.6780(2) 0.37893(13) 0.75581(15) 0.0212(7) Uani 1 1 d . . . . .
C89 C 0.6568(2) 0.34050(14) 0.79942(15) 0.0245(7) Uani 1 1 d . . . . .
H89 H 0.610825 0.311566 0.783931 0.029 Uiso 1 1 calc R U . . .
C90 C 0.7015(2) 0.34392(14) 0.86432(16) 0.0306(8) Uani 1 1 d . . . . .
H90 H 0.686105 0.317315 0.893259 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7690(2) 0.38574(15) 0.88831(16) 0.0313(8) Uani 1 1 d . . . . .
H91 H 0.799390 0.388091 0.933395 0.038 Uiso 1 1 calc R U . . .
C92 C 0.7915(2) 0.42410(14) 0.84561(16) 0.0275(7) Uani 1 1 d . . . . .
H92 H 0.837779 0.452796 0.861304 0.033 Uiso 1 1 calc R U . . .
C93 C 0.7465(2) 0.42040(14) 0.78051(16) 0.0260(7) Uani 1 1 d . . . . .
H93 H 0.762527 0.446748 0.751637 0.031 Uiso 1 1 calc R U . . .
C94 C 0.4934(3) 0.17107(17) 0.36497(19) 0.0459(10) Uani 1 1 d . . . . .
H94A H 0.540043 0.168116 0.344877 0.069 Uiso 1 1 calc R U . . .
H94B H 0.435502 0.167421 0.331646 0.069 Uiso 1 1 calc R U . . .
H94C H 0.500472 0.138389 0.396654 0.069 Uiso 1 1 calc R U . . .
C95 C 0.4118(2) 0.23694(18) 0.4387(2) 0.0454(10) Uani 1 1 d . . . . .
H95A H 0.422257 0.201902 0.467832 0.068 Uiso 1 1 calc R U . . .
H95B H 0.355821 0.231534 0.403787 0.068 Uiso 1 1 calc R U . . .
H95C H 0.408941 0.273881 0.462956 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2991(7) . ?
Pt1 Cl2 2.3002(7) . ?
Pt1 S1 2.3441(9) . ?
Pt1 C1 1.985(3) . ?
S1 C94 1.804(4) . ?
S1 C95 1.803(4) . ?
N1 C1 1.359(4) . ?
N1 C2 1.395(4) . ?
N1 C4 1.444(3) . ?
N2 C1 1.371(3) . ?
N2 C3 1.383(4) . ?
N2 C49 1.450(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C9 1.400(4) . ?
C5 C6 1.393(4) . ?
C5 C10 1.525(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 C8 1.387(4) . ?
C7 C23 1.529(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 C36 1.535(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(4) . ?
C10 C17 1.521(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.524(4) . ?
C23 C30 1.531(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 C35 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.523(4) . ?
C36 C43 1.525(4) . ?
C37 C38 1.395(4) . ?
C37 C42 1.378(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.359(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(4) . ?
C43 C48 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(4) . ?
C49 C54 1.397(4) . ?
C50 C51 1.391(4) . ?
C50 C55 1.533(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(4) . ?
C52 C53 1.387(4) . ?
C52 C68 1.530(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(4) . ?
C54 C81 1.534(4) . ?
C55 H55 1.0000 . ?
C55 C56 1.536(4) . ?
C55 C62 1.517(5) . ?
C56 C57 1.391(4) . ?
C56 C61 1.381(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.365(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.398(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(5) . ?
C62 C67 1.393(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.366(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.357(7) . ?
C67 H67 0.9500 . ?
C68 H68 1.0000 . ?
C68 C69 1.522(4) . ?
C68 C75 1.527(4) . ?
C69 C70 1.378(4) . ?
C69 C74 1.392(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.372(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(4) . ?
C75 C80 1.399(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.390(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.362(5) . ?
C80 H80 0.9500 . ?
C81 H81 1.0000 . ?
C81 C82 1.534(4) . ?
C81 C88 1.522(4) . ?
C82 C83 1.387(4) . ?
C82 C87 1.397(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.383(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.394(4) . ?
C88 C93 1.395(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.370(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.387(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.375(5) . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

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 Cl2 176.28(3) . . ?
Cl1 Pt1 S1 94.46(3) . . ?
Cl2 Pt1 S1 83.75(3) . . ?
C1 Pt1 Cl1 92.12(8) . . ?
C1 Pt1 Cl2 90.00(8) . . ?
C1 Pt1 S1 171.29(8) . . ?
C94 S1 Pt1 112.51(14) . . ?
C95 S1 Pt1 100.83(14) . . ?
C95 S1 C94 100.91(18) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 123.1(3) . . ?
C2 N1 C4 126.0(2) . . ?
C1 N2 C3 110.6(2) . . ?
C1 N2 C49 123.9(3) . . ?
C3 N2 C49 125.5(2) . . ?
N1 C1 Pt1 131.3(2) . . ?
N1 C1 N2 104.5(3) . . ?
N2 C1 Pt1 124.2(2) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 H3 126.3 . . ?
C5 C4 N1 118.6(2) . . ?
C5 C4 C9 121.5(2) . . ?
C9 C4 N1 119.9(2) . . ?
C4 C5 C10 121.9(2) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 119.9(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C23 120.6(3) . . ?
C8 C7 C23 120.6(3) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C36 122.4(2) . . ?
C8 C9 C4 117.3(3) . . ?
C8 C9 C36 120.2(3) . . ?
C5 C10 H10 107.0 . . ?
C5 C10 C11 111.6(2) . . ?
C11 C10 H10 107.0 . . ?
C17 C10 C5 111.3(2) . . ?
C17 C10 H10 107.0 . . ?
C17 C10 C11 112.5(3) . . ?
C12 C11 C10 122.4(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 C10 119.2(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C10 118.4(3) . . ?
C22 C17 C10 123.7(3) . . ?
C22 C17 C18 117.9(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C7 C23 H23 106.6 . . ?
C7 C23 C30 109.5(2) . . ?
C24 C23 C7 112.6(2) . . ?
C24 C23 H23 106.6 . . ?
C24 C23 C30 114.3(3) . . ?
C30 C23 H23 106.6 . . ?
C25 C24 C23 119.6(3) . . ?
C29 C24 C23 122.8(3) . . ?
C29 C24 C25 117.6(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C23 118.0(3) . . ?
C35 C30 C23 123.2(3) . . ?
C35 C30 C31 118.4(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.3(3) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C9 C36 H36 107.3 . . ?
C37 C36 C9 111.3(2) . . ?
C37 C36 H36 107.3 . . ?
C37 C36 C43 110.1(2) . . ?
C43 C36 C9 113.3(3) . . ?
C43 C36 H36 107.3 . . ?
C38 C37 C36 121.8(3) . . ?
C42 C37 C36 120.2(3) . . ?
C42 C37 C38 118.0(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.6(4) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C36 118.7(3) . . ?
C48 C43 C36 123.0(3) . . ?
C48 C43 C44 118.2(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 120.7(3) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 N2 119.3(2) . . ?
C54 C49 N2 119.5(2) . . ?
C54 C49 C50 121.2(3) . . ?
C49 C50 C55 121.4(3) . . ?
C51 C50 C49 117.9(3) . . ?
C51 C50 C55 120.6(3) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.8(3) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 C68 123.1(3) . . ?
C53 C52 C51 118.0(3) . . ?
C53 C52 C68 118.9(3) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.5(3) . . ?
C54 C53 H53 118.8 . . ?
C49 C54 C81 122.5(3) . . ?
C53 C54 C49 117.9(3) . . ?
C53 C54 C81 119.6(2) . . ?
C50 C55 H55 107.1 . . ?
C50 C55 C56 112.4(2) . . ?
C56 C55 H55 107.1 . . ?
C62 C55 C50 112.4(3) . . ?
C62 C55 H55 107.1 . . ?
C62 C55 C56 110.2(2) . . ?
C57 C56 C55 121.1(3) . . ?
C61 C56 C55 120.3(3) . . ?
C61 C56 C57 118.5(3) . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.0(4) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 C60 120.4(3) . . ?
C56 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C55 123.7(3) . . ?
C63 C62 C67 118.3(4) . . ?
C67 C62 C55 117.9(4) . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(5) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(5) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 H67 119.3 . . ?
C66 C67 C62 121.3(5) . . ?
C66 C67 H67 119.3 . . ?
C52 C68 H68 106.0 . . ?
C69 C68 C52 112.4(2) . . ?
C69 C68 H68 106.0 . . ?
C69 C68 C75 113.1(3) . . ?
C75 C68 C52 112.6(2) . . ?
C75 C68 H68 106.0 . . ?
C70 C69 C68 122.2(3) . . ?
C70 C69 C74 117.8(3) . . ?
C74 C69 C68 120.0(3) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.7(3) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(3) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C69 C74 H74 119.3 . . ?
C73 C74 C69 121.5(3) . . ?
C73 C74 H74 119.3 . . ?
C76 C75 C68 123.9(3) . . ?
C76 C75 C80 117.6(3) . . ?
C80 C75 C68 118.5(3) . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.8(3) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(3) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.5 . . ?
C79 C78 C77 119.1(3) . . ?
C79 C78 H78 120.5 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.0(3) . . ?
C80 C79 H79 119.5 . . ?
C75 C80 H80 119.3 . . ?
C79 C80 C75 121.5(3) . . ?
C79 C80 H80 119.3 . . ?
C54 C81 H81 107.5 . . ?
C54 C81 C82 111.4(2) . . ?
C82 C81 H81 107.5 . . ?
C88 C81 C54 111.9(2) . . ?
C88 C81 H81 107.5 . . ?
C88 C81 C82 110.9(2) . . ?
C83 C82 C81 120.1(3) . . ?
C83 C82 C87 118.5(3) . . ?
C87 C82 C81 121.4(3) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.6(3) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.6(3) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.6(3) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 119.9 . . ?
C85 C86 C87 120.2(3) . . ?
C87 C86 H86 119.9 . . ?
C82 C87 H87 119.8 . . ?
C86 C87 C82 120.5(3) . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C81 123.4(3) . . ?
C89 C88 C93 117.7(3) . . ?
C93 C88 C81 118.8(3) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.9(3) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 119.6 . . ?
C89 C90 C91 120.8(3) . . ?
C91 C90 H90 119.6 . . ?
C90 C91 H91 120.4 . . ?
C90 C91 C92 119.2(3) . . ?
C92 C91 H91 120.4 . . ?
C91 C92 H92 120.1 . . ?
C93 C92 C91 119.8(3) . . ?
C93 C92 H92 120.1 . . ?
C88 C93 H93 119.2 . . ?
C92 C93 C88 121.7(3) . . ?
C92 C93 H93 119.2 . . ?
S1 C94 H94A 109.5 . . ?
S1 C94 H94B 109.5 . . ?
S1 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
S1 C95 H95A 109.5 . . ?
S1 C95 H95B 109.5 . . ?
S1 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

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
N1 C2 C3 N2 -0.4(3) . . . . ?
N1 C4 C5 C6 170.4(3) . . . . ?
N1 C4 C5 C10 -14.2(4) . . . . ?
N1 C4 C9 C8 -168.9(3) . . . . ?
N1 C4 C9 C36 13.4(4) . . . . ?
N2 C49 C50 C51 -171.4(3) . . . . ?
N2 C49 C50 C55 11.4(4) . . . . ?
N2 C49 C54 C53 174.2(3) . . . . ?
N2 C49 C54 C81 -7.6(4) . . . . ?
C1 N1 C2 C3 0.7(3) . . . . ?
C1 N1 C4 C5 -106.0(3) . . . . ?
C1 N1 C4 C9 72.8(4) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C1 N2 C49 C50 68.5(4) . . . . ?
C1 N2 C49 C54 -112.2(3) . . . . ?
C2 N1 C1 Pt1 177.2(2) . . . . ?
C2 N1 C1 N2 -0.7(3) . . . . ?
C2 N1 C4 C5 66.7(4) . . . . ?
C2 N1 C4 C9 -114.5(3) . . . . ?
C3 N2 C1 Pt1 -177.64(19) . . . . ?
C3 N2 C1 N1 0.5(3) . . . . ?
C3 N2 C49 C50 -113.6(3) . . . . ?
C3 N2 C49 C54 65.7(4) . . . . ?
C4 N1 C1 Pt1 -9.1(4) . . . . ?
C4 N1 C1 N2 173.0(2) . . . . ?
C4 N1 C2 C3 -172.8(2) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C4 C5 C10 C11 153.1(3) . . . . ?
C4 C5 C10 C17 -80.2(3) . . . . ?
C4 C9 C36 C37 174.1(3) . . . . ?
C4 C9 C36 C43 49.4(4) . . . . ?
C5 C4 C9 C8 9.8(4) . . . . ?
C5 C4 C9 C36 -167.8(3) . . . . ?
C5 C6 C7 C8 6.0(5) . . . . ?
C5 C6 C7 C23 -172.6(3) . . . . ?
C5 C10 C11 C12 108.8(3) . . . . ?
C5 C10 C11 C16 -69.1(4) . . . . ?
C5 C10 C17 C18 160.4(3) . . . . ?
C5 C10 C17 C22 -18.4(4) . . . . ?
C6 C5 C10 C11 -31.6(4) . . . . ?
C6 C5 C10 C17 95.1(3) . . . . ?
C6 C7 C8 C9 -4.4(5) . . . . ?
C6 C7 C23 C24 86.3(4) . . . . ?
C6 C7 C23 C30 -145.3(3) . . . . ?
C7 C8 C9 C4 -3.3(5) . . . . ?
C7 C8 C9 C36 174.3(3) . . . . ?
C7 C23 C24 C25 -179.3(3) . . . . ?
C7 C23 C24 C29 -1.3(4) . . . . ?
C7 C23 C30 C31 68.9(3) . . . . ?
C7 C23 C30 C35 -104.3(3) . . . . ?
C8 C7 C23 C24 -92.2(3) . . . . ?
C8 C7 C23 C30 36.2(4) . . . . ?
C8 C9 C36 C37 -3.5(4) . . . . ?
C8 C9 C36 C43 -128.2(3) . . . . ?
C9 C4 C5 C6 -8.4(4) . . . . ?
C9 C4 C5 C10 167.0(3) . . . . ?
C9 C36 C37 C38 -80.3(3) . . . . ?
C9 C36 C37 C42 95.8(3) . . . . ?
C9 C36 C43 C44 -150.4(3) . . . . ?
C9 C36 C43 C48 33.6(4) . . . . ?
C10 C5 C6 C7 -175.2(3) . . . . ?
C10 C11 C12 C13 -177.4(3) . . . . ?
C10 C11 C16 C15 178.2(3) . . . . ?
C10 C17 C18 C19 -179.6(3) . . . . ?
C10 C17 C22 C21 178.0(3) . . . . ?
C11 C10 C17 C18 -73.4(3) . . . . ?
C11 C10 C17 C22 107.8(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C11 -0.6(6) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C17 C10 C11 C12 -17.3(4) . . . . ?
C17 C10 C11 C16 164.9(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C17 1.6(5) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
C23 C7 C8 C9 174.1(3) . . . . ?
C23 C24 C25 C26 178.9(3) . . . . ?
C23 C24 C29 C28 -178.6(3) . . . . ?
C23 C30 C31 C32 -173.5(3) . . . . ?
C23 C30 C35 C34 172.9(3) . . . . ?
C24 C23 C30 C31 -163.7(3) . . . . ?
C24 C23 C30 C35 23.2(4) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C24 C29 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C26 C27 C28 C29 1.7(5) . . . . ?
C27 C28 C29 C24 -0.7(5) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
C30 C23 C24 C25 54.9(4) . . . . ?
C30 C23 C24 C29 -127.0(3) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C35 C30 C31 C32 0.0(5) . . . . ?
C36 C37 C38 C39 174.4(3) . . . . ?
C36 C37 C42 C41 -175.3(3) . . . . ?
C36 C43 C44 C45 -176.5(3) . . . . ?
C36 C43 C48 C47 177.1(3) . . . . ?
C37 C36 C43 C44 84.3(3) . . . . ?
C37 C36 C43 C48 -91.7(3) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C37 C42 C41 1.0(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C40 C41 C42 C37 0.7(6) . . . . ?
C42 C37 C38 C39 -1.8(4) . . . . ?
C43 C36 C37 C38 46.2(4) . . . . ?
C43 C36 C37 C42 -137.7(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C43 C48 C47 1.1(4) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C46 C47 C48 C43 -1.2(5) . . . . ?
C48 C43 C44 C45 -0.3(4) . . . . ?
C49 N2 C1 Pt1 0.5(4) . . . . ?
C49 N2 C1 N1 178.7(2) . . . . ?
C49 N2 C3 C2 -178.2(2) . . . . ?
C49 C50 C51 C52 -4.2(4) . . . . ?
C49 C50 C55 C56 -176.7(3) . . . . ?
C49 C50 C55 C62 58.2(4) . . . . ?
C49 C54 C81 C82 149.9(3) . . . . ?
C49 C54 C81 C88 -85.3(3) . . . . ?
C50 C49 C54 C53 -6.5(4) . . . . ?
C50 C49 C54 C81 171.8(3) . . . . ?
C50 C51 C52 C53 -3.4(4) . . . . ?
C50 C51 C52 C68 177.7(3) . . . . ?
C50 C55 C56 C57 -82.4(4) . . . . ?
C50 C55 C56 C61 96.4(3) . . . . ?
C50 C55 C62 C63 22.7(4) . . . . ?
C50 C55 C62 C67 -159.9(3) . . . . ?
C51 C50 C55 C56 6.2(4) . . . . ?
C51 C50 C55 C62 -119.0(3) . . . . ?
C51 C52 C53 C54 6.4(5) . . . . ?
C51 C52 C68 C69 0.1(4) . . . . ?
C51 C52 C68 C75 -129.0(3) . . . . ?
C52 C53 C54 C49 -1.5(5) . . . . ?
C52 C53 C54 C81 -179.9(3) . . . . ?
C52 C68 C69 C70 -84.8(4) . . . . ?
C52 C68 C69 C74 91.8(3) . . . . ?
C52 C68 C75 C76 16.9(4) . . . . ?
C52 C68 C75 C80 -160.3(3) . . . . ?
C53 C52 C68 C69 -178.8(3) . . . . ?
C53 C52 C68 C75 52.0(4) . . . . ?
C53 C54 C81 C82 -31.8(4) . . . . ?
C53 C54 C81 C88 93.0(3) . . . . ?
C54 C49 C50 C51 9.3(4) . . . . ?
C54 C49 C50 C55 -167.9(3) . . . . ?
C54 C81 C82 C83 -90.8(3) . . . . ?
C54 C81 C82 C87 88.0(3) . . . . ?
C54 C81 C88 C89 -16.5(4) . . . . ?
C54 C81 C88 C93 166.0(3) . . . . ?
C55 C50 C51 C52 173.0(3) . . . . ?
C55 C56 C57 C58 177.6(3) . . . . ?
C55 C56 C61 C60 -178.2(3) . . . . ?
C55 C62 C63 C64 177.7(3) . . . . ?
C55 C62 C67 C66 -178.6(3) . . . . ?
C56 C55 C62 C63 -103.6(3) . . . . ?
C56 C55 C62 C67 73.8(3) . . . . ?
C56 C57 C58 C59 1.2(5) . . . . ?
C57 C56 C61 C60 0.6(5) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C58 C59 C60 C61 -0.2(5) . . . . ?
C59 C60 C61 C56 0.1(5) . . . . ?
C61 C56 C57 C58 -1.3(5) . . . . ?
C62 C55 C56 C57 43.9(4) . . . . ?
C62 C55 C56 C61 -137.2(3) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C63 C62 C67 C66 -1.0(5) . . . . ?
C63 C64 C65 C66 -0.1(6) . . . . ?
C64 C65 C66 C67 -0.6(7) . . . . ?
C65 C66 C67 C62 1.2(6) . . . . ?
C67 C62 C63 C64 0.4(5) . . . . ?
C68 C52 C53 C54 -174.6(3) . . . . ?
C68 C69 C70 C71 177.2(3) . . . . ?
C68 C69 C74 C73 -176.5(3) . . . . ?
C68 C75 C76 C77 -174.6(3) . . . . ?
C68 C75 C80 C79 175.2(3) . . . . ?
C69 C68 C75 C76 -111.9(3) . . . . ?
C69 C68 C75 C80 70.9(4) . . . . ?
C69 C70 C71 C72 -0.6(5) . . . . ?
C70 C69 C74 C73 0.3(5) . . . . ?
C70 C71 C72 C73 -0.2(5) . . . . ?
C71 C72 C73 C74 0.9(5) . . . . ?
C72 C73 C74 C69 -1.0(5) . . . . ?
C74 C69 C70 C71 0.5(5) . . . . ?
C75 C68 C69 C70 44.1(4) . . . . ?
C75 C68 C69 C74 -139.3(3) . . . . ?
C75 C76 C77 C78 -1.2(5) . . . . ?
C76 C75 C80 C79 -2.2(5) . . . . ?
C76 C77 C78 C79 -0.8(5) . . . . ?
C77 C78 C79 C80 1.4(5) . . . . ?
C78 C79 C80 C75 0.2(5) . . . . ?
C80 C75 C76 C77 2.7(5) . . . . ?
C81 C82 C83 C84 177.1(3) . . . . ?
C81 C82 C87 C86 -175.7(3) . . . . ?
C81 C88 C89 C90 -177.0(3) . . . . ?
C81 C88 C93 C92 177.0(3) . . . . ?
C82 C81 C88 C89 108.5(3) . . . . ?
C82 C81 C88 C93 -69.0(3) . . . . ?
C82 C83 C84 C85 -0.3(5) . . . . ?
C83 C82 C87 C86 3.2(5) . . . . ?
C83 C84 C85 C86 0.9(5) . . . . ?
C84 C85 C86 C87 0.5(5) . . . . ?
C85 C86 C87 C82 -2.6(5) . . . . ?
C87 C82 C83 C84 -1.7(5) . . . . ?
C88 C81 C82 C83 143.8(3) . . . . ?
C88 C81 C82 C87 -37.4(4) . . . . ?
C88 C89 C90 C91 0.0(5) . . . . ?
C89 C88 C93 C92 -0.7(5) . . . . ?
C89 C90 C91 C92 -0.5(5) . . . . ?
C90 C91 C92 C93 0.4(5) . . . . ?
C91 C92 C93 C88 0.2(5) . . . . ?
C93 C88 C89 C90 0.5(4) . . . . ?

