# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_lxz-1-180427
_database_code_depnum_ccdc_archive 'CCDC 2060679'
loop_
_audit_author_name
_audit_author_address
'Xinzhang Lin'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C76 H90 P2 Pt2 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H94 Cl4 P2 Pt2 S4'
_chemical_formula_weight         1753.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S P Pt Ag'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7531(5)
_cell_length_b                   23.1655(12)
_cell_length_c                   13.3165(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.940(5)
_cell_angle_gamma                90
_cell_volume                     3606.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5760
_cell_measurement_theta_min      4.0230
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    4.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.815
_diffrn_reflns_theta_min         2.818
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4070
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  50.00   1.00   14.19    --   -9.27  57.00   0.00   43
  2  ω    -31.00   0.00   1.00   14.19    --   -9.27  57.00   0.00   31
  3  ω     -4.00  48.00   1.00   14.19    --    9.34 -99.00-180.00   52
  4  ω    -40.00  38.00   1.00   14.19    --    9.34 -19.00-150.00   78
  5  ω     22.00  48.00   1.00   14.19    --    9.34 -99.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0162147000
_diffrn_orient_matrix_UB_12      -0.0043159000
_diffrn_orient_matrix_UB_13      0.0523134000
_diffrn_orient_matrix_UB_21      0.0347578000
_diffrn_orient_matrix_UB_22      -0.0236157000
_diffrn_orient_matrix_UB_23      -0.0114801000
_diffrn_orient_matrix_UB_31      0.0469836000
_diffrn_orient_matrix_UB_32      0.0189692000
_diffrn_orient_matrix_UB_33      -0.0024098000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7056
_reflns_number_total             8797
_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 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8797
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.095
_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)+(0.0247P)²+1.3346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl1-C39 \\sim Cl1A-C39
 with sigma of 0.02
3. Others
 Sof(H39C)=Sof(H39D)=Sof(Cl1A)=1-FVAR(1)
 Sof(H39A)=Sof(H39B)=Sof(Cl1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C13(H13), C15(H15), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C39(H39A,H39B), C39(H39C,H39D)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.2535(3) 0.13815(16) 0.0780(3) 0.0299(8) Uani 1 1 d . . . . .
C2 C 0.2306(3) 0.10119(18) 0.1689(4) 0.0410(10) Uani 1 1 d . . . . .
H2A H 0.265092 0.119221 0.230370 0.049 Uiso 1 1 calc R . . . .
H2B H 0.265175 0.063457 0.163306 0.049 Uiso 1 1 calc R . . . .
C3 C 0.1012(4) 0.0943(2) 0.1742(5) 0.0550(14) Uani 1 1 d . . . . .
H3 H 0.087493 0.070200 0.232164 0.066 Uiso 1 1 calc R . . . .
C4 C 0.0474(4) 0.0665(2) 0.0772(5) 0.0675(18) Uani 1 1 d . . . . .
H4A H 0.080109 0.028441 0.069958 0.081 Uiso 1 1 calc R . . . .
H4B H -0.034258 0.061982 0.080306 0.081 Uiso 1 1 calc R . . . .
C5 C 0.0683(3) 0.1035(3) -0.0129(5) 0.0623(16) Uani 1 1 d . . . . .
H5 H 0.033197 0.085284 -0.075001 0.075 Uiso 1 1 calc R . . . .
C6 C 0.1978(3) 0.1102(2) -0.0184(4) 0.0478(12) Uani 1 1 d . . . . .
H6A H 0.231724 0.072572 -0.027049 0.057 Uiso 1 1 calc R . . . .
H6B H 0.211146 0.133863 -0.076075 0.057 Uiso 1 1 calc R . . . .
C7 C 0.1998(3) 0.19758(18) 0.0898(4) 0.0417(11) Uani 1 1 d . . . . .
H7A H 0.213445 0.221793 0.032807 0.050 Uiso 1 1 calc R . . . .
H7B H 0.234720 0.215927 0.150814 0.050 Uiso 1 1 calc R . . . .
C8 C 0.0488(4) 0.1539(2) 0.1853(4) 0.0560(14) Uani 1 1 d . . . . .
H8A H -0.032803 0.150272 0.189525 0.067 Uiso 1 1 calc R . . . .
H8B H 0.082790 0.171992 0.247009 0.067 Uiso 1 1 calc R . . . .
C9 C 0.0157(4) 0.1636(3) -0.0014(5) 0.0635(15) Uani 1 1 d . . . . .
H9A H 0.029186 0.187566 -0.058761 0.076 Uiso 1 1 calc R . . . .
H9B H -0.066253 0.160191 0.000724 0.076 Uiso 1 1 calc R . . . .
C10 C 0.0697(3) 0.1912(2) 0.0953(4) 0.0501(13) Uani 1 1 d . . . . .
H10 H 0.036042 0.229440 0.102958 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5482(3) 0.07409(15) -0.1560(3) 0.0250(8) Uani 1 1 d . . . . .
C12 C 0.5385(4) 0.04814(18) -0.2611(3) 0.0349(9) Uani 1 1 d . . . . .
H12A H 0.461144 0.053019 -0.293160 0.042 Uiso 1 1 calc R . . . .
H12B H 0.554923 0.007132 -0.256757 0.042 Uiso 1 1 calc R . . . .
C13 C 0.6239(4) 0.07820(19) -0.3252(3) 0.0435(11) Uani 1 1 d . . . . .
H13 H 0.617872 0.060973 -0.392769 0.052 Uiso 1 1 calc R . . . .
C14 C 0.7455(4) 0.0698(2) -0.2741(4) 0.0473(12) Uani 1 1 d . . . . .
H14A H 0.763203 0.028969 -0.268976 0.057 Uiso 1 1 calc R . . . .
H14B H 0.799897 0.088026 -0.314061 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7544(3) 0.09649(19) -0.1697(3) 0.0417(11) Uani 1 1 d . . . . .
H15 H 0.832577 0.091961 -0.137283 0.050 Uiso 1 1 calc R . . . .
C16 C 0.6704(3) 0.06595(16) -0.1058(3) 0.0285(8) Uani 1 1 d . . . . .
H16A H 0.688502 0.025134 -0.100587 0.034 Uiso 1 1 calc R . . . .
H16B H 0.677155 0.082117 -0.038260 0.034 Uiso 1 1 calc R . . . .
C17 C 0.5191(3) 0.13813(16) -0.1644(3) 0.0352(9) Uani 1 1 d . . . . .
H17A H 0.523639 0.155239 -0.097662 0.042 Uiso 1 1 calc R . . . .
H17B H 0.441619 0.143015 -0.196269 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5947(4) 0.14195(19) -0.3338(3) 0.0479(12) Uani 1 1 d . . . . .
H18A H 0.517732 0.146831 -0.366617 0.058 Uiso 1 1 calc R . . . .
H18B H 0.647283 0.161361 -0.374124 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7246(4) 0.16020(19) -0.1773(4) 0.0445(11) Uani 1 1 d . . . . .
H19A H 0.778061 0.179874 -0.216399 0.053 Uiso 1 1 calc R . . . .
H19B H 0.730964 0.177093 -0.110334 0.053 Uiso 1 1 calc R . . . .
C20 C 0.6036(4) 0.16820(18) -0.2276(3) 0.0421(11) Uani 1 1 d . . . . .
H20 H 0.585703 0.209489 -0.232415 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4944(3) 0.11546(16) 0.3327(3) 0.0277(8) Uani 1 1 d . . . . .
C22 C 0.4560(3) 0.07513(18) 0.3975(3) 0.0332(9) Uani 1 1 d . . . . .
H22 H 0.484790 0.037719 0.397961 0.040 Uiso 1 1 calc R . . . .
C23 C 0.3755(4) 0.0895(2) 0.4619(3) 0.0461(11) Uani 1 1 d . . . . .
H23 H 0.350911 0.061795 0.505374 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3318(4) 0.1441(2) 0.4621(4) 0.0540(13) Uani 1 1 d . . . . .
H24 H 0.275609 0.153319 0.503777 0.065 Uiso 1 1 calc R . . . .
C25 C 0.3716(4) 0.1852(2) 0.4003(4) 0.0536(13) Uani 1 1 d . . . . .
H25 H 0.344048 0.222754 0.401899 0.064 Uiso 1 1 calc R . . . .
C26 C 0.4520(4) 0.17135(18) 0.3356(3) 0.0395(10) Uani 1 1 d . . . . .
H26 H 0.477964 0.199582 0.293864 0.047 Uiso 1 1 calc R . . . .
C27 C 0.6664(3) 0.16154(16) 0.2176(3) 0.0272(8) Uani 1 1 d . . . . .
C28 C 0.6848(3) 0.18044(17) 0.1225(3) 0.0340(9) Uani 1 1 d . . . . .
H28 H 0.651545 0.160896 0.065869 0.041 Uiso 1 1 calc R . . . .
C29 C 0.7528(4) 0.22869(19) 0.1108(4) 0.0438(11) Uani 1 1 d . . . . .
H29 H 0.765059 0.241199 0.046466 0.053 Uiso 1 1 calc R . . . .
C30 C 0.8015(4) 0.2576(2) 0.1933(4) 0.0466(12) Uani 1 1 d . . . . .
H30 H 0.846856 0.289831 0.184995 0.056 Uiso 1 1 calc R . . . .
C31 C 0.7843(4) 0.2396(2) 0.2881(4) 0.0514(12) Uani 1 1 d . . . . .
H31 H 0.817268 0.259902 0.344015 0.062 Uiso 1 1 calc R . . . .
C32 C 0.7180(4) 0.1915(2) 0.3016(3) 0.0441(11) Uani 1 1 d . . . . .
H32 H 0.707718 0.178965 0.366409 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7007(3) 0.05191(16) 0.2981(3) 0.0294(8) Uani 1 1 d . . . . .
C34 C 0.7706(3) 0.02251(19) 0.2375(4) 0.0428(11) Uani 1 1 d . . . . .
H34 H 0.755080 0.023497 0.167651 0.051 Uiso 1 1 calc R . . . .
C35 C 0.8642(4) -0.0084(2) 0.2819(5) 0.0644(16) Uani 1 1 d . . . . .
H35 H 0.911474 -0.027807 0.241320 0.077 Uiso 1 1 calc R . . . .
C36 C 0.8873(4) -0.0107(2) 0.3857(5) 0.0671(16) Uani 1 1 d . . . . .
H36 H 0.948979 -0.032151 0.414821 0.080 Uiso 1 1 calc R . . . .
C37 C 0.8200(4) 0.0185(2) 0.4448(4) 0.0613(15) Uani 1 1 d . . . . .
H37 H 0.836027 0.017132 0.514603 0.074 Uiso 1 1 calc R . . . .
C38 C 0.7271(4) 0.0506(2) 0.4023(3) 0.0430(11) Uani 1 1 d . . . . .
H38 H 0.682540 0.071165 0.443737 0.052 Uiso 1 1 calc R . . . .
P1 P 0.58532(7) 0.09549(4) 0.23471(7) 0.02335(19) Uani 1 1 d . . . . .
Pt1 Pt 0.49868(2) 0.06126(2) 0.08481(2) 0.01971(5) Uani 1 1 d . . . . .
S1 S 0.40779(8) 0.15168(4) 0.07328(8) 0.0282(2) Uani 1 1 d . . . . .
S2 S 0.44013(7) 0.03616(4) -0.08591(7) 0.02151(18) Uani 1 1 d . . . . .
C39 C 0.9656(9) 0.1966(4) -0.4146(10) 0.156(5) Uani 1 1 d D . . . .
H39A H 0.883394 0.191061 -0.420871 0.187 Uiso 0.49(2) 1 calc R . P A 1
H39B H 0.979578 0.237801 -0.410599 0.187 Uiso 0.49(2) 1 calc R . P A 1
H39C H 0.890473 0.212075 -0.406525 0.187 Uiso 0.51(2) 1 calc R . P A 2
H39D H 1.014097 0.228489 -0.430389 0.187 Uiso 0.51(2) 1 calc R . P A 2
Cl1 Cl 1.0149(7) 0.1719(7) -0.5222(7) 0.147(4) Uani 0.49(2) 1 d D . P A 1
Cl2 Cl 1.0217(2) 0.16603(12) -0.3007(2) 0.1419(9) Uani 1 1 d . . . . .
Cl1A Cl 0.955(2) 0.1539(4) -0.5042(11) 0.218(7) Uani 0.51(2) 1 d D . P A 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
C1 C2 1.529(6) . ?
C1 C6 1.524(6) . ?
C1 C7 1.529(5) . ?
C1 S1 1.848(4) . ?
C2 C3 1.538(5) . ?
C3 C4 1.521(8) . ?
C3 C8 1.526(7) . ?
C4 C5 1.517(9) . ?
C5 C6 1.539(6) . ?
C5 C9 1.538(7) . ?
C7 C10 1.545(6) . ?
C8 C10 1.518(7) . ?
C9 C10 1.517(7) . ?
C11 C12 1.517(5) . ?
C11 C16 1.532(5) . ?
C11 C17 1.524(5) . ?
C11 S2 1.871(3) . ?
C12 C13 1.549(5) . ?
C13 C14 1.529(7) . ?
C13 C18 1.518(6) . ?
C14 C15 1.515(7) . ?
C15 C16 1.540(5) . ?
C15 C19 1.518(6) . ?
C17 C20 1.534(5) . ?
C18 C20 1.533(6) . ?
C19 C20 1.519(7) . ?
C21 C22 1.379(5) . ?
C21 C26 1.389(5) . ?
C21 P1 1.830(4) . ?
C22 C23 1.382(5) . ?
C23 C24 1.365(7) . ?
C24 C25 1.373(7) . ?
C25 C26 1.380(6) . ?
C27 C28 1.378(5) . ?
C27 C32 1.399(6) . ?
C27 P1 1.829(4) . ?
C28 C29 1.393(5) . ?
C29 C30 1.361(7) . ?
C30 C31 1.364(7) . ?
C31 C32 1.384(6) . ?
C33 C34 1.388(6) . ?
C33 C38 1.391(6) . ?
C33 P1 1.826(4) . ?
C34 C35 1.392(7) . ?
C35 C36 1.382(8) . ?
C36 C37 1.354(8) . ?
C37 C38 1.391(7) . ?
P1 Pt1 2.2868(9) . ?
Pt1 S1 2.3491(9) . ?
Pt1 S2 2.3683(9) 3_655 ?
Pt1 S2 2.3784(9) . ?
C39 Cl1 1.699(13) . ?
C39 Cl2 1.740(12) . ?
C39 Cl1A 1.544(14) . ?

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
C2 C1 C7 108.3(3) . . ?
C2 C1 S1 112.1(3) . . ?
C6 C1 C2 109.5(4) . . ?
C6 C1 C7 108.9(3) . . ?
C6 C1 S1 112.4(3) . . ?
C7 C1 S1 105.5(3) . . ?
C1 C2 C3 110.5(4) . . ?
C4 C3 C2 109.3(4) . . ?
C4 C3 C8 109.3(5) . . ?
C8 C3 C2 108.8(4) . . ?
C5 C4 C3 110.2(4) . . ?
C4 C5 C6 109.7(4) . . ?
C4 C5 C9 109.5(4) . . ?
C9 C5 C6 108.9(4) . . ?
C1 C6 C5 110.1(4) . . ?
C1 C7 C10 109.9(3) . . ?
C10 C8 C3 109.7(4) . . ?
C10 C9 C5 109.2(4) . . ?
C8 C10 C7 109.5(4) . . ?
C9 C10 C7 109.2(4) . . ?
C9 C10 C8 110.1(4) . . ?
C12 C11 C16 109.4(3) . . ?
C12 C11 C17 108.8(3) . . ?
C12 C11 S2 106.5(2) . . ?
C16 C11 S2 112.3(3) . . ?
C17 C11 C16 110.2(3) . . ?
C17 C11 S2 109.6(2) . . ?
C11 C12 C13 109.8(3) . . ?
C14 C13 C12 109.1(4) . . ?
C18 C13 C12 108.9(4) . . ?
C18 C13 C14 110.5(4) . . ?
C15 C14 C13 109.2(3) . . ?
C14 C15 C16 109.4(3) . . ?
C14 C15 C19 110.0(4) . . ?
C19 C15 C16 109.1(3) . . ?
C11 C16 C15 109.1(3) . . ?
C11 C17 C20 109.2(3) . . ?
C13 C18 C20 108.9(4) . . ?
C15 C19 C20 110.3(3) . . ?
C18 C20 C17 109.9(4) . . ?
C19 C20 C17 109.5(4) . . ?
C19 C20 C18 109.2(4) . . ?
C22 C21 C26 118.2(3) . . ?
C22 C21 P1 121.9(3) . . ?
C26 C21 P1 119.6(3) . . ?
C21 C22 C23 121.0(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 119.3(4) . . ?
C24 C25 C26 120.8(4) . . ?
C25 C26 C21 120.3(4) . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 P1 120.9(3) . . ?
C32 C27 P1 120.2(3) . . ?
C27 C28 C29 120.2(4) . . ?
C30 C29 C28 120.2(4) . . ?
C29 C30 C31 120.4(4) . . ?
C30 C31 C32 120.4(4) . . ?
C31 C32 C27 120.0(4) . . ?
C34 C33 C38 119.0(4) . . ?
C34 C33 P1 117.3(3) . . ?
C38 C33 P1 123.5(3) . . ?
C33 C34 C35 119.7(5) . . ?
C36 C35 C34 120.6(5) . . ?
C37 C36 C35 119.8(5) . . ?
C36 C37 C38 120.8(5) . . ?
C33 C38 C37 120.1(4) . . ?
C21 P1 Pt1 118.03(12) . . ?
C27 P1 C21 103.15(17) . . ?
C27 P1 Pt1 111.86(13) . . ?
C33 P1 C21 105.71(18) . . ?
C33 P1 C27 98.52(17) . . ?
C33 P1 Pt1 117.01(13) . . ?
P1 Pt1 S1 84.62(3) . . ?
P1 Pt1 S2 102.56(3) . 3_655 ?
P1 Pt1 S2 167.91(3) . . ?
S1 Pt1 S2 170.36(3) . 3_655 ?
S1 Pt1 S2 94.07(3) . . ?
S2 Pt1 S2 80.24(3) 3_655 . ?
C1 S1 Pt1 106.72(12) . . ?
C11 S2 Pt1 103.25(11) . 3_655 ?
C11 S2 Pt1 102.58(12) . . ?
Pt1 S2 Pt1 99.76(3) 3_655 . ?
Cl1 C39 Cl2 117.9(6) . . ?
Cl1A C39 Cl2 114.0(6) . . ?

_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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_mp_sq
_database_code_depnum_ccdc_archive 'CCDC 2060678'
loop_
_audit_author_name
_audit_author_address
'Xinzhang Lin'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2018-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H90 P2 Pt2 S4'
_chemical_formula_sum            'C76 H90 P2 Pt2 S4'
_chemical_formula_weight         1583.83
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.310(3)
_cell_length_b                   17.506(4)
_cell_length_c                   14.665(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.92(3)
_cell_angle_gamma                90
_cell_volume                     3607.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    71349

_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.512
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    4.074
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17571
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.136
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8800
_reflns_number_total             9340
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -3.085
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.025
_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)+(0.0487P)²+1.5569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C13(H13), C15(H15), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B),
 C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.52258(2) 0.44854(2) 0.40103(2) 0.02046(4) Uani 1 1 d . . . . .
S1 S 0.43576(4) 0.55695(3) 0.43418(4) 0.02256(11) Uani 1 1 d . . . . .
S2 S 0.58891(4) 0.32944(3) 0.37724(4) 0.02674(11) Uani 1 1 d . . . . .
P1 P 0.51516(4) 0.46769(4) 0.24668(4) 0.02323(11) Uani 1 1 d . . . . .
C1 C 0.30782(16) 0.52377(13) 0.40961(16) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.27643(18) 0.51528(16) 0.30446(17) 0.0307(5) Uani 1 1 d . . . . .
H2A H 0.316560 0.478137 0.281372 0.037 Uiso 1 1 calc R . . . .
H2B H 0.283210 0.563807 0.274446 0.037 Uiso 1 1 calc R . . . .
C3 C 0.17136(19) 0.48891(16) 0.28100(18) 0.0341(5) Uani 1 1 d . . . . .
H3 H 0.151807 0.482971 0.213635 0.041 Uiso 1 1 calc R . . . .
C4 C 0.16228(19) 0.41216(16) 0.32878(19) 0.0356(5) Uani 1 1 d . . . . .
H4A H 0.096886 0.394558 0.313852 0.043 Uiso 1 1 calc R . . . .
H4B H 0.202214 0.374404 0.306514 0.043 Uiso 1 1 calc R . . . .
C5 C 0.19251(19) 0.42113(15) 0.43379(19) 0.0328(5) Uani 1 1 d . . . . .
H5 H 0.185734 0.372083 0.464082 0.039 Uiso 1 1 calc R . . . .
C6 C 0.29712(19) 0.44724(12) 0.4573(2) 0.0283(5) Uani 1 1 d . . . . .
H6A H 0.316684 0.452784 0.524035 0.034 Uiso 1 1 calc R . . . .
H6B H 0.337579 0.409187 0.436367 0.034 Uiso 1 1 calc R . . . .
C7 C 0.24460(17) 0.58403(14) 0.44345(18) 0.0292(5) Uani 1 1 d . . . . .
H7A H 0.251133 0.632421 0.413039 0.035 Uiso 1 1 calc R . . . .
H7B H 0.264315 0.591272 0.509889 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1395(2) 0.55761(14) 0.4211(2) 0.0328(6) Uani 1 1 d . . . . .
H8 H 0.099237 0.595750 0.443644 0.039 Uiso 1 1 calc R . . . .
C9 C 0.1085(2) 0.54848(15) 0.3157(2) 0.0381(7) Uani 1 1 d . . . . .
H9A H 0.042498 0.532487 0.300977 0.046 Uiso 1 1 calc R . . . .
H9B H 0.114228 0.597001 0.285320 0.046 Uiso 1 1 calc R . . . .
C10 C 0.13019(19) 0.48088(17) 0.46882(19) 0.0348(5) Uani 1 1 d . . . . .
H10A H 0.149572 0.486623 0.535513 0.042 Uiso 1 1 calc R . . . .
H10B H 0.064309 0.464345 0.455718 0.042 Uiso 1 1 calc R . . . .
C11 C 0.53856(17) 0.25309(13) 0.44089(17) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.43707(17) 0.26839(13) 0.45485(17) 0.0274(4) Uani 1 1 d . . . . .
H12A H 0.396162 0.277813 0.395214 0.033 Uiso 1 1 calc R . . . .
H12B H 0.436284 0.313519 0.493070 0.033 Uiso 1 1 calc R . . . .
C13 C 0.39921(18) 0.19920(14) 0.50220(18) 0.0311(5) Uani 1 1 d . . . . .
H13 H 0.333954 0.209371 0.510345 0.037 Uiso 1 1 calc R . . . .
C14 C 0.40068(19) 0.12785(15) 0.4420(2) 0.0347(5) Uani 1 1 d . . . . .
H14A H 0.376912 0.084326 0.471591 0.042 Uiso 1 1 calc R . . . .
H14B H 0.359722 0.135547 0.381950 0.042 Uiso 1 1 calc R . . . .
C15 C 0.50227(19) 0.11221(14) 0.42901(19) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.502850 0.066661 0.390265 0.039 Uiso 1 1 calc R . . . .
C16 C 0.53954(19) 0.18101(14) 0.38121(19) 0.0305(5) Uani 1 1 d . . . . .
H16A H 0.603908 0.170878 0.372499 0.037 Uiso 1 1 calc R . . . .
H16B H 0.499821 0.188990 0.320615 0.037 Uiso 1 1 calc R . . . .
C17 C 0.60239(18) 0.23885(14) 0.53655(18) 0.0292(5) Uani 1 1 d . . . . .
H17A H 0.667095 0.228955 0.528724 0.035 Uiso 1 1 calc R . . . .
H17B H 0.602965 0.284002 0.574994 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5653(2) 0.17027(15) 0.58464(19) 0.0338(5) Uani 1 1 d . . . . .
H18 H 0.606142 0.161923 0.645424 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4633(2) 0.18618(17) 0.59727(17) 0.0341(5) Uani 1 1 d . . . . .
H19A H 0.462345 0.231066 0.635860 0.041 Uiso 1 1 calc R . . . .
H19B H 0.439825 0.143185 0.628039 0.041 Uiso 1 1 calc R . . . .
C20 C 0.5661(2) 0.09856(14) 0.5240(2) 0.0366(6) Uani 1 1 d . . . . .
H20A H 0.630553 0.087707 0.516165 0.044 Uiso 1 1 calc R . . . .
H20B H 0.542945 0.054946 0.553980 0.044 Uiso 1 1 calc R . . . .
C21 C 0.46403(17) 0.38990(13) 0.16982(16) 0.0254(4) Uani 1 1 d . . . . .
C22 C 0.49026(19) 0.37579(15) 0.08484(18) 0.0315(5) Uani 1 1 d . . . . .
H22 H 0.538244 0.404464 0.066567 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4441(2) 0.31822(16) 0.02682(18) 0.0366(6) Uani 1 1 d . . . . .
H23 H 0.461203 0.309122 -0.030324 0.044 Uiso 1 1 calc R . . . .
C24 C 0.3737(2) 0.27502(15) 0.05381(19) 0.0357(5) Uani 1 1 d . . . . .
H24 H 0.343122 0.237091 0.014799 0.043 Uiso 1 1 calc R . . . .
C25 C 0.34844(19) 0.28803(15) 0.13888(18) 0.0329(5) Uani 1 1 d . . . . .
H25 H 0.301294 0.258504 0.157340 0.040 Uiso 1 1 calc R . . . .
C26 C 0.39339(18) 0.34516(14) 0.19685(17) 0.0287(5) Uani 1 1 d . . . . .
H26 H 0.376253 0.353628 0.254098 0.034 Uiso 1 1 calc R . . . .
C27 C 0.63392(16) 0.48321(13) 0.21942(16) 0.0263(4) Uani 1 1 d . . . . .
C28 C 0.7147(2) 0.45126(16) 0.2739(2) 0.0381(7) Uani 1 1 d . . . . .
H28 H 0.709218 0.422841 0.326195 0.046 Uiso 1 1 calc R . . . .
C29 C 0.8036(2) 0.4617(2) 0.2503(3) 0.0471(7) Uani 1 1 d . . . . .
H29 H 0.857234 0.440101 0.286937 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8128(2) 0.50376(19) 0.1731(2) 0.0425(6) Uani 1 1 d . . . . .
H30 H 0.872294 0.509940 0.157406 0.051 Uiso 1 1 calc R . . . .
C31 C 0.7333(2) 0.53684(19) 0.1189(2) 0.0404(6) Uani 1 1 d . . . . .
H31 H 0.739562 0.565659 0.067066 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6442(2) 0.52688(17) 0.14200(19) 0.0350(5) Uani 1 1 d . . . . .
H32 H 0.591025 0.549433 0.105711 0.042 Uiso 1 1 calc R . . . .
C33 C 0.45269(19) 0.55220(12) 0.19295(18) 0.0253(5) Uani 1 1 d . . . . .
C34 C 0.3830(2) 0.54795(13) 0.1122(2) 0.0293(5) Uani 1 1 d . . . . .
H34 H 0.366335 0.500691 0.084945 0.035 Uiso 1 1 calc R . . . .
C35 C 0.33847(19) 0.61375(16) 0.07214(19) 0.0340(5) Uani 1 1 d . . . . .
H35 H 0.293032 0.610445 0.017797 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3618(2) 0.68414(16) 0.1133(2) 0.0370(6) Uani 1 1 d . . . . .
H36 H 0.331336 0.728021 0.086966 0.044 Uiso 1 1 calc R . . . .
C37 C 0.4304(2) 0.68932(15) 0.19350(19) 0.0349(5) Uani 1 1 d . . . . .
H37 H 0.445913 0.736591 0.221199 0.042 Uiso 1 1 calc R . . . .
C38 C 0.47618(19) 0.62361(14) 0.23258(17) 0.0294(5) Uani 1 1 d . . . . .
H38 H 0.523016 0.627446 0.285820 0.035 Uiso 1 1 calc R . . . .


_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 S1 2.3788(8) 3_666 ?
Pt1 S1 2.3686(7) . ?
Pt1 S2 2.3443(7) . ?
Pt1 P1 2.2707(7) . ?
S1 C1 1.889(2) . ?
S2 C11 1.853(2) . ?
P1 C21 1.830(2) . ?
P1 C27 1.838(2) . ?
P1 C33 1.828(2) . ?
C1 C2 1.529(3) . ?
C1 C6 1.533(3) . ?
C1 C7 1.532(3) . ?
C2 C3 1.548(4) . ?
C3 C4 1.532(4) . ?
C3 C9 1.526(4) . ?
C4 C5 1.527(4) . ?
C5 C6 1.540(4) . ?
C5 C10 1.525(4) . ?
C7 C8 1.547(4) . ?
C8 C9 1.533(5) . ?
C8 C10 1.532(4) . ?
C11 C12 1.528(3) . ?
C11 C16 1.537(3) . ?
C11 C17 1.542(3) . ?
C12 C13 1.544(3) . ?
C13 C14 1.532(4) . ?
C13 C19 1.534(4) . ?
C14 C15 1.526(4) . ?
C15 C16 1.539(4) . ?
C15 C20 1.533(4) . ?
C17 C18 1.537(4) . ?
C18 C19 1.530(4) . ?
C18 C20 1.540(4) . ?
C21 C22 1.390(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.401(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.389(3) . ?
C27 C28 1.391(4) . ?
C27 C32 1.399(4) . ?
C28 C29 1.393(4) . ?
C29 C30 1.377(5) . ?
C30 C31 1.384(5) . ?
C31 C32 1.392(4) . ?
C33 C34 1.398(4) . ?
C33 C38 1.393(3) . ?
C34 C35 1.392(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.392(3) . ?

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
S1 Pt1 S1 82.19(3) . 3_666 ?
S2 Pt1 S1 94.86(2) . 3_666 ?
S2 Pt1 S1 170.43(2) . . ?
P1 Pt1 S1 99.15(3) . . ?
P1 Pt1 S1 166.91(2) . 3_666 ?
P1 Pt1 S2 85.80(3) . . ?
Pt1 S1 Pt1 97.81(3) . 3_666 ?
C1 S1 Pt1 103.22(8) . 3_666 ?
C1 S1 Pt1 103.98(7) . . ?
C11 S2 Pt1 111.07(8) . . ?
C21 P1 Pt1 116.23(8) . . ?
C21 P1 C27 104.73(11) . . ?
C27 P1 Pt1 111.60(8) . . ?
C33 P1 Pt1 118.42(9) . . ?
C33 P1 C21 103.35(11) . . ?
C33 P1 C27 100.57(12) . . ?
C2 C1 S1 108.12(16) . . ?
C2 C1 C6 109.9(2) . . ?
C2 C1 C7 108.35(19) . . ?
C6 C1 S1 111.02(16) . . ?
C7 C1 S1 109.69(16) . . ?
C7 C1 C6 109.7(2) . . ?
C1 C2 C3 109.9(2) . . ?
C4 C3 C2 108.8(2) . . ?
C9 C3 C2 109.3(2) . . ?
C9 C3 C4 109.9(2) . . ?
C5 C4 C3 109.8(2) . . ?
C4 C5 C6 109.5(2) . . ?
C10 C5 C4 109.8(2) . . ?
C10 C5 C6 109.0(2) . . ?
C1 C6 C5 109.5(2) . . ?
C1 C7 C8 109.6(2) . . ?
C9 C8 C7 109.2(2) . . ?
C10 C8 C7 109.3(2) . . ?
C10 C8 C9 109.6(2) . . ?
C3 C9 C8 109.4(2) . . ?
C5 C10 C8 109.9(2) . . ?
C12 C11 S2 114.29(16) . . ?
C12 C11 C16 109.36(19) . . ?
C12 C11 C17 108.7(2) . . ?
C16 C11 S2 105.01(16) . . ?
C16 C11 C17 108.51(19) . . ?
C17 C11 S2 110.80(16) . . ?
C11 C12 C13 110.24(19) . . ?
C14 C13 C12 109.6(2) . . ?
C14 C13 C19 109.4(2) . . ?
C19 C13 C12 108.9(2) . . ?
C15 C14 C13 109.6(2) . . ?
C14 C15 C16 109.7(2) . . ?
C14 C15 C20 109.4(2) . . ?
C20 C15 C16 109.7(2) . . ?
C11 C16 C15 110.0(2) . . ?
C18 C17 C11 110.3(2) . . ?
C17 C18 C20 109.3(2) . . ?
C19 C18 C17 109.5(2) . . ?
C19 C18 C20 109.3(2) . . ?
C18 C19 C13 109.7(2) . . ?
C15 C20 C18 109.2(2) . . ?
C22 C21 P1 122.70(19) . . ?
C22 C21 C26 119.2(2) . . ?
C26 C21 P1 118.01(18) . . ?
C21 C22 C23 119.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
C23 C24 C25 120.0(2) . . ?
C24 C25 C26 120.1(2) . . ?
C25 C26 C21 120.5(2) . . ?
C28 C27 P1 121.1(2) . . ?
C28 C27 C32 118.8(2) . . ?
C32 C27 P1 120.06(19) . . ?
C27 C28 C29 120.2(3) . . ?
C30 C29 C28 120.5(3) . . ?
C29 C30 C31 120.0(3) . . ?
C30 C31 C32 119.9(3) . . ?
C31 C32 C27 120.6(3) . . ?
C34 C33 P1 122.28(17) . . ?
C38 C33 P1 119.1(2) . . ?
C38 C33 C34 118.6(2) . . ?
C35 C34 C33 120.6(2) . . ?
C36 C35 C34 120.0(3) . . ?
C35 C36 C37 120.1(2) . . ?
C36 C37 C38 119.9(2) . . ?
C37 C38 C33 120.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lxz181229
_database_code_depnum_ccdc_archive 'CCDC 2060680'
loop_
_audit_author_name
_audit_author_address
'Xinzhang Lin'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2018-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H90 P2 Pt2 S4'
_chemical_formula_sum            'C76 H90 P2 Pt2 S4'
_chemical_formula_weight         1583.83
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.016(2)
_cell_length_b                   13.366(3)
_cell_length_c                   14.337(2)
_cell_angle_alpha                62.656(18)
_cell_angle_beta                 63.186(19)
_cell_angle_gamma                69.974(17)
_cell_volume                     1948.3(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3890
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.1917
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3874
_reflns_number_total             6837
_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 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.367
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C3-C8 = C5-C9
 1.52 with sigma of 0.005
3. Rigid bond restraints
 C30, C31, C35, C36, C13, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, C12, C15, C16, C33, C38, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C32)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C13(H13), C15(H15), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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 0.12390(5) 0.56347(5) 0.38804(4) 0.0447(3) Uani 1 1 d . . . . .
S1 S 0.0587(3) 0.3860(3) 0.4796(3) 0.0372(8) Uani 1 1 d . . . . .
S2 S 0.1873(4) 0.7367(3) 0.3220(3) 0.0535(10) Uani 1 1 d . . . . .
P1 P 0.2753(3) 0.5330(3) 0.2366(3) 0.0440(10) Uani 1 1 d . . . . .
C1 C 0.1505(12) 0.2914(11) 0.5739(10) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.2779(15) 0.2777(15) 0.4990(15) 0.071(5) Uani 1 1 d . . . . .
H2A H 0.286860 0.246571 0.446034 0.085 Uiso 1 1 calc R . . . .
H2B H 0.301754 0.352082 0.456677 0.085 Uiso 1 1 calc R . . . .
C3 C 0.3552(16) 0.2005(16) 0.5654(13) 0.078(6) Uani 1 1 d D . . . .
H3 H 0.437091 0.195172 0.515431 0.093 Uiso 1 1 calc R . . . .
C4 C 0.318(2) 0.0822(17) 0.6255(18) 0.094(6) Uani 1 1 d . U . . .
H4A H 0.325754 0.055114 0.570085 0.113 Uiso 1 1 calc R . . . .
H4B H 0.370242 0.028585 0.665500 0.113 Uiso 1 1 calc R . . . .
C5 C 0.1977(18) 0.0856(15) 0.7047(15) 0.085(6) Uani 1 1 d D U . . .
H5 H 0.176287 0.009216 0.744674 0.102 Uiso 1 1 calc R . . . .
C6 C 0.1176(16) 0.1705(13) 0.6323(14) 0.068(5) Uani 1 1 d . U . . .
H6A H 0.128517 0.142616 0.576274 0.082 Uiso 1 1 calc R . . . .
H6B H 0.036108 0.174098 0.680597 0.082 Uiso 1 1 calc R . . . .
C7 C 0.1393(18) 0.3361(16) 0.6555(14) 0.076(5) Uani 1 1 d . . . . .
H7A H 0.058255 0.344977 0.704200 0.092 Uiso 1 1 calc R . . . .
H7B H 0.162256 0.410937 0.615593 0.092 Uiso 1 1 calc R . . . .
C8 C 0.3371(18) 0.2511(16) 0.6483(16) 0.087(6) Uani 1 1 d D U . . .
H8A H 0.388450 0.204146 0.690766 0.105 Uiso 1 1 calc R . . . .
H8B H 0.357195 0.327061 0.607746 0.105 Uiso 1 1 calc R . . . .
C9 C 0.182(2) 0.1368(18) 0.7861(16) 0.104(7) Uani 1 1 d D U . . .
H9A H 0.231127 0.087120 0.830735 0.124 Uiso 1 1 calc R . . . .
H9B H 0.101702 0.140714 0.836760 0.124 Uiso 1 1 calc R . . . .
C10 C 0.214(2) 0.2576(18) 0.7263(18) 0.097(7) Uani 1 1 d . U . . .
H10 H 0.204137 0.287921 0.781150 0.116 Uiso 1 1 calc R . . . .
C11 C 0.1906(12) 0.7562(12) 0.4411(12) 0.046(3) Uani 1 1 d . U . . .
C12 C 0.0797(14) 0.8329(14) 0.4882(13) 0.057(4) Uani 1 1 d . U . . .
H12A H 0.012604 0.796973 0.517594 0.068 Uiso 1 1 calc R . . . .
H12B H 0.069763 0.905323 0.428420 0.068 Uiso 1 1 calc R . . . .
C13 C 0.0859(17) 0.8542(15) 0.5815(14) 0.071(5) Uani 1 1 d . U . . .
H13 H 0.012576 0.901798 0.610995 0.086 Uiso 1 1 calc R . . . .
C14 C 0.1839(19) 0.9199(16) 0.5286(16) 0.081(6) Uani 1 1 d . . . . .
H14A H 0.187394 0.940256 0.583818 0.098 Uiso 1 1 calc R . . . .
H14B H 0.170271 0.989864 0.467940 0.098 Uiso 1 1 calc R . . . .
C15 C 0.3017(18) 0.8454(15) 0.4823(16) 0.074(5) Uani 1 1 d . U . . .
H15 H 0.366867 0.885846 0.450785 0.089 Uiso 1 1 calc R . . . .
C16 C 0.2928(14) 0.8210(14) 0.3881(13) 0.060(4) Uani 1 1 d . U . . .
H16A H 0.279707 0.892510 0.328629 0.072 Uiso 1 1 calc R . . . .
H16B H 0.365095 0.775552 0.356073 0.072 Uiso 1 1 calc R . . . .
C17 C 0.2077(17) 0.6477(14) 0.5378(13) 0.066(5) Uani 1 1 d . . . . .
H17A H 0.142165 0.608332 0.571378 0.080 Uiso 1 1 calc R . . . .
H17B H 0.277975 0.597760 0.509650 0.080 Uiso 1 1 calc R . . . .
C18 C 0.1047(16) 0.7432(13) 0.6791(16) 0.075(5) Uani 1 1 d . U . . .
H18A H 0.113113 0.759823 0.734238 0.090 Uiso 1 1 calc R . . . .
H18B H 0.039325 0.703010 0.715618 0.090 Uiso 1 1 calc R . . . .
C19 C 0.3190(16) 0.7336(14) 0.5738(14) 0.065(5) Uani 1 1 d . . . . .
H19A H 0.326280 0.747065 0.631386 0.078 Uiso 1 1 calc R . . . .
H19B H 0.390787 0.686465 0.543552 0.078 Uiso 1 1 calc R . . . .
C20 C 0.2178(15) 0.6713(14) 0.6253(12) 0.056(4) Uani 1 1 d . . . . .
H20 H 0.232699 0.598302 0.683988 0.067 Uiso 1 1 calc R . . . .
C21 C 0.4135(13) 0.5658(12) 0.2083(13) 0.051(4) Uani 1 1 d . . . . .
C22 C 0.4525(15) 0.5341(14) 0.2923(14) 0.061(4) Uani 1 1 d . . . . .
H22 H 0.413042 0.489109 0.365002 0.073 Uiso 1 1 calc R . . . .
C23 C 0.5534(16) 0.5704(16) 0.2674(15) 0.074(5) Uani 1 1 d . . . . .
H23 H 0.580450 0.549348 0.324938 0.089 Uiso 1 1 calc R . . . .
C24 C 0.6148(17) 0.6365(15) 0.1602(16) 0.077(5) Uani 1 1 d . U . . .
H24 H 0.683306 0.657368 0.145582 0.092 Uiso 1 1 calc R . . . .
C25 C 0.5736(17) 0.6707(16) 0.0765(16) 0.074(5) Uani 1 1 d . U . . .
H25 H 0.613858 0.716240 0.004427 0.089 Uiso 1 1 calc R . . . .
C26 C 0.4725(13) 0.6388(14) 0.0964(11) 0.056(4) Uani 1 1 d . . . . .
H26 H 0.443702 0.663730 0.039227 0.067 Uiso 1 1 calc R . . . .
C27 C 0.2394(13) 0.6196(13) 0.1069(12) 0.048(4) Uani 1 1 d . . . . .
C28 C 0.1765(15) 0.7267(16) 0.0907(13) 0.063(5) Uani 1 1 d . . . . .
H28 H 0.143772 0.751302 0.150825 0.075 Uiso 1 1 calc R . . . .
C29 C 0.1570(17) 0.8012(15) -0.0055(14) 0.072(5) Uani 1 1 d . . . . .
H29 H 0.120381 0.876649 -0.015627 0.087 Uiso 1 1 calc R . . . .
C30 C 0.1975(18) 0.7542(16) -0.0900(14) 0.075(5) Uani 1 1 d . U . . .
H30 H 0.179028 0.798784 -0.154559 0.089 Uiso 1 1 calc R . . . .
C31 C 0.2614(16) 0.6481(16) -0.0815(13) 0.074(5) Uani 1 1 d . U . . .
H31 H 0.289728 0.620899 -0.139356 0.088 Uiso 1 1 calc R . . . .
C32 C 0.2815(16) 0.5839(16) 0.0164(14) 0.067(5) Uani 1 1 d . U . . .
H32 H 0.326166 0.511322 0.023772 0.080 Uiso 1 1 calc R . . . .
C33 C 0.3157(13) 0.3897(13) 0.2304(11) 0.049(3) Uani 1 1 d . U . . .
C34 C 0.4281(14) 0.3259(14) 0.2202(13) 0.062(4) Uani 1 1 d . U . . .
H34 H 0.485548 0.357422 0.213919 0.075 Uiso 1 1 calc R . . . .
C35 C 0.4547(17) 0.2195(15) 0.2192(14) 0.072(4) Uani 1 1 d . U . . .
H35 H 0.532165 0.182996 0.204867 0.086 Uiso 1 1 calc R . . . .
C36 C 0.3706(19) 0.1605(19) 0.2390(17) 0.090(5) Uani 1 1 d . U . . .
H36 H 0.387719 0.084684 0.245231 0.108 Uiso 1 1 calc R . . . .
C37 C 0.2560(18) 0.2290(16) 0.2484(14) 0.074(4) Uani 1 1 d . U . . .
H37 H 0.197393 0.198492 0.255349 0.089 Uiso 1 1 calc R . . . .
C38 C 0.2311(15) 0.3366(15) 0.2475(12) 0.058(3) Uani 1 1 d . U . . .
H38 H 0.154714 0.375772 0.258772 0.070 Uiso 1 1 calc R . . . .


_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 S1 2.391(3) 2_566 ?
Pt1 S1 2.363(3) . ?
Pt1 S2 2.351(4) . ?
Pt1 P1 2.273(4) . ?
S1 C1 1.925(15) . ?
S2 C11 1.862(15) . ?
P1 C21 1.819(16) . ?
P1 C27 1.858(15) . ?
P1 C33 1.838(16) . ?
C1 C2 1.52(2) . ?
C1 C6 1.550(19) . ?
C1 C7 1.48(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.49(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.54(2) . ?
C3 C8 1.516(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.47(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.59(3) . ?
C5 C9 1.518(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C10 1.52(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C10 1.48(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.54(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.53(2) . ?
C11 C16 1.539(18) . ?
C11 C17 1.51(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.53(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.50(2) . ?
C13 C18 1.54(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.56(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.59(2) . ?
C15 C19 1.50(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C20 1.49(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C20 1.54(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.51(2) . ?
C20 H20 0.9800 . ?
C21 C22 1.35(2) . ?
C21 C26 1.44(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.39(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.39(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.36(2) . ?
C27 C32 1.40(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.36(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.43(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.36(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.40(2) . ?
C33 C38 1.38(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.35(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.42(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.44(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9300 . ?

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
S1 Pt1 S1 81.40(13) . 2_566 ?
S2 Pt1 S1 171.88(12) . . ?
S2 Pt1 S1 94.50(13) . 2_566 ?
P1 Pt1 S1 99.86(13) . . ?
P1 Pt1 S1 167.55(14) . 2_566 ?
P1 Pt1 S2 85.67(14) . . ?
Pt1 S1 Pt1 98.60(13) . 2_566 ?
C1 S1 Pt1 101.7(4) . 2_566 ?
C1 S1 Pt1 104.1(4) . . ?
C11 S2 Pt1 109.3(4) . . ?
C21 P1 Pt1 115.9(5) . . ?
C21 P1 C27 106.3(6) . . ?
C21 P1 C33 103.7(7) . . ?
C27 P1 Pt1 110.6(5) . . ?
C33 P1 Pt1 118.2(4) . . ?
C33 P1 C27 100.4(7) . . ?
C2 C1 S1 108.2(10) . . ?
C2 C1 C6 105.8(13) . . ?
C6 C1 S1 107.3(9) . . ?
C7 C1 S1 114.9(11) . . ?
C7 C1 C2 108.3(13) . . ?
C7 C1 C6 111.8(13) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 111.8(15) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3 110.2 . . ?
C2 C3 C4 107.1(15) . . ?
C2 C3 C8 107.6(16) . . ?
C4 C3 H3 110.2 . . ?
C8 C3 H3 110.2 . . ?
C8 C3 C4 111.6(15) . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 111.9(17) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5 111.1 . . ?
C4 C5 C6 106.2(16) . . ?
C4 C5 C9 109.8(17) . . ?
C6 C5 H5 111.1 . . ?
C9 C5 H5 111.1 . . ?
C9 C5 C6 107.4(17) . . ?
C1 C6 C5 109.8(14) . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
C1 C7 C10 111.9(16) . . ?
H7A C7 H7B 107.9 . . ?
C10 C7 H7A 109.2 . . ?
C10 C7 H7B 109.2 . . ?
C3 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C8 C3 111.1(17) . . ?
C10 C8 H8A 109.4 . . ?
C10 C8 H8B 109.4 . . ?
C5 C9 H9A 109.1 . . ?
C5 C9 H9B 109.1 . . ?
C5 C9 C10 112.7(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C7 C10 C9 109.6(19) . . ?
C7 C10 H10 110.5 . . ?
C8 C10 C7 106.8(17) . . ?
C8 C10 C9 108.7(18) . . ?
C8 C10 H10 110.5 . . ?
C9 C10 H10 110.5 . . ?
C12 C11 S2 111.3(10) . . ?
C12 C11 C16 107.2(12) . . ?
C16 C11 S2 104.4(9) . . ?
C17 C11 S2 115.8(11) . . ?
C17 C11 C12 107.9(13) . . ?
C17 C11 C16 110.0(13) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.1(14) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13 108.7 . . ?
C12 C13 C18 113.0(14) . . ?
C14 C13 C12 106.9(13) . . ?
C14 C13 H13 108.7 . . ?
C14 C13 C18 110.8(17) . . ?
C18 C13 H13 108.7 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.6(14) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15 110.4 . . ?
C14 C15 C16 107.2(15) . . ?
C16 C15 H15 110.4 . . ?
C19 C15 C14 110.0(16) . . ?
C19 C15 H15 110.4 . . ?
C19 C15 C16 108.5(13) . . ?
C11 C16 C15 108.8(12) . . ?
C11 C16 H16A 109.9 . . ?
C11 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C11 C17 H17A 109.2 . . ?
C11 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C20 C17 C11 111.9(14) . . ?
C20 C17 H17A 109.2 . . ?
C20 C17 H17B 109.2 . . ?
C13 C18 H18A 110.7 . . ?
C13 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C20 C18 C13 105.4(14) . . ?
C20 C18 H18A 110.7 . . ?
C20 C18 H18B 110.7 . . ?
C15 C19 H19A 109.4 . . ?
C15 C19 H19B 109.4 . . ?
C15 C19 C20 111.1(15) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C17 C20 C18 111.4(15) . . ?
C17 C20 C19 109.8(13) . . ?
C17 C20 H20 108.7 . . ?
C18 C20 H20 108.7 . . ?
C19 C20 C18 109.5(14) . . ?
C19 C20 H20 108.7 . . ?
C22 C21 P1 120.9(12) . . ?
C22 C21 C26 120.7(15) . . ?
C26 C21 P1 117.9(11) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(16) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(17) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.1(17) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(17) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.9 . . ?
C25 C26 C21 118.1(16) . . ?
C25 C26 H26 120.9 . . ?
C28 C27 P1 121.3(12) . . ?
C28 C27 C32 115.2(15) . . ?
C32 C27 P1 123.3(13) . . ?
C27 C28 H28 117.2 . . ?
C29 C28 C27 125.7(16) . . ?
C29 C28 H28 117.2 . . ?
C28 C29 H29 122.7 . . ?
C28 C29 C30 114.5(16) . . ?
C30 C29 H29 122.7 . . ?
C29 C30 H30 118.2 . . ?
C31 C30 C29 123.7(16) . . ?
C31 C30 H30 118.2 . . ?
C30 C31 H31 121.9 . . ?
C30 C31 C32 116.2(17) . . ?
C32 C31 H31 121.9 . . ?
C27 C32 H32 117.8 . . ?
C31 C32 C27 124.4(18) . . ?
C31 C32 H32 117.8 . . ?
C34 C33 P1 122.2(12) . . ?
C38 C33 P1 120.0(13) . . ?
C38 C33 C34 117.5(15) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(17) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 118.4 . . ?
C34 C35 C36 123.3(19) . . ?
C36 C35 H35 118.4 . . ?
C35 C36 H36 123.1 . . ?
C35 C36 C37 113.8(18) . . ?
C37 C36 H36 123.1 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.9(17) . . ?
C38 C37 H37 119.0 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(17) . . ?
C37 C38 H38 119.0 . . ?

_smtbx_masks_special_details     ?
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 0.585 -0.085 0.000 469.8 101.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
