# 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_20210325-xmm-1
_database_code_depnum_ccdc_archive 'CCDC 2124656'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pt-SH
_chemical_formula_moiety         'C24 H45 B N2 P2 Pt S'
_chemical_formula_sum            'C24 H45 B N2 P2 Pt S'
_chemical_formula_weight         661.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 B1 P1 Pt1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.01270(10)
_cell_length_b                   14.4319(2)
_cell_length_c                   32.1440(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5572.68(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7256
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      71.6440
_cell_measurement_theta_min      4.5800
_shelx_estimated_absorpt_T_max   0.370
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    11.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15153
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.462
_diffrn_reflns_theta_min         4.595
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  12.00   1.00    1.58    --  -35.62  49.00  16.00   63
  2  ω   -101.00 -75.00   1.00    1.58    --  -35.62-159.00   6.00   26
  3  ω    130.00 171.00   1.00    6.30    --  107.12  73.00 171.00   41
  4  ω     40.00  77.00   1.00    6.30    --  107.12 -73.00  42.00   37
  5  ω     98.00 175.00   1.00    6.30    --  107.12  49.00  16.00   77
  6  ω    127.00 165.00   1.00    6.30    --  107.12 118.00-114.00   38
  7  ω     80.00 120.00   1.00    6.30    --  107.12 159.00  38.00   40
  8  ω    -97.00 -39.00   1.00    1.58    --  -35.62-178.00   0.00   58
  9  ω     20.00  77.00   1.00    1.58    --   35.62  57.00  60.00   57
 10  ω     58.00 106.00   1.00    1.58    --   35.62 178.00   0.00   48
 11  ω     41.00  67.00   1.00    6.30    --  107.12 -61.00-180.00   26
 12  ω     54.00 110.00   1.00    6.30    --  107.12 -95.00-180.00   56
 13  ω     76.00 116.00   1.00    6.30    --  107.12 -61.00-180.00   40
 14  ω     38.00  87.00   1.00    6.30    --  107.12 -95.00   0.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1176174000
_diffrn_orient_matrix_UB_12      0.0245625000
_diffrn_orient_matrix_UB_13      -0.0156325000
_diffrn_orient_matrix_UB_21      -0.0481495000
_diffrn_orient_matrix_UB_22      -0.0830389000
_diffrn_orient_matrix_UB_23      0.0242038000
_diffrn_orient_matrix_UB_31      -0.0176528000
_diffrn_orient_matrix_UB_32      0.0623857000
_diffrn_orient_matrix_UB_33      0.0382782000
_diffrn_oxdiff_digest_frames     
;
011dbe90dbd873168e9c3b8bb231977399000346b48
;
_diffrn_oxdiff_digest_hkl        
;
01360e1950af32211fb036f06db103e167e36c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4111
_reflns_number_total             5223
_reflns_odcompleteness_completeness 98.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.097
_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)+(0.0673P)²+7.1339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1174
_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. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C5(H5)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C20(H20A,
 H20B,H20C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C),
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.51050(2) 0.43072(2) 0.64845(2) 0.01540(11) Uani 1 1 d . . . . .
P1 P 0.65769(11) 0.33550(10) 0.66556(5) 0.0168(3) Uani 1 1 d . . . . .
P2 P 0.36932(11) 0.48856(11) 0.60764(4) 0.0178(3) Uani 1 1 d . . . . .
S1 S 0.51266(13) 0.54980(12) 0.70112(6) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.4217(4) 0.3293(4) 0.57070(16) 0.0249(11) Uani 1 1 d . . . . .
N1 N 0.5791(4) 0.2612(4) 0.59605(16) 0.0236(11) Uani 1 1 d . . . . .
C9 C 0.6273(5) 0.2555(5) 0.70991(19) 0.0239(13) Uani 1 1 d . . . . .
C13 C 0.7978(5) 0.3942(5) 0.6702(2) 0.0283(15) Uani 1 1 d . . . . .
C12 C 0.5894(6) 0.3114(5) 0.7483(2) 0.0333(16) Uani 1 1 d . . . . .
H12A H 0.649496 0.349792 0.757800 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.568009 0.269487 0.770097 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.527028 0.349628 0.740953 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.5281(5) 0.1953(5) 0.6963(2) 0.0316(15) Uani 1 1 d . . . . .
H11A H 0.467973 0.234524 0.687514 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.504053 0.157772 0.719283 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.550274 0.156056 0.673680 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.5502(5) 0.2174(5) 0.55953(19) 0.0246(13) Uani 1 1 d . . . . .
C10 C 0.7249(5) 0.1939(5) 0.7224(2) 0.0307(15) Uani 1 1 d . . . . .
H10A H 0.751577 0.161003 0.698457 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.700785 0.150308 0.743124 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.783635 0.231496 0.733576 0.046 Uiso 1 1 calc GR . . . .
C1 C 0.6787(5) 0.2546(4) 0.62056(19) 0.0233(13) Uani 1 1 d . . . . .
H1A H 0.743168 0.272974 0.604342 0.028 Uiso 1 1 calc R . . . .
H1B H 0.689665 0.191664 0.630307 0.028 Uiso 1 1 calc R . . . .
B1 B 0.5013(5) 0.3347(6) 0.6037(2) 0.0222(15) Uani 1 1 d . . . . .
C7 C 0.4039(6) 0.2268(5) 0.5073(2) 0.0296(15) Uani 1 1 d . . . . .
C15 C 0.8961(5) 0.3273(5) 0.6614(2) 0.0346(16) Uani 1 1 d . . . . .
H15A H 0.892039 0.275287 0.679939 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.965261 0.359311 0.665566 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.891922 0.305860 0.633140 0.052 Uiso 1 1 calc GR . . . .
C4 C 0.6016(6) 0.1447(5) 0.5384(2) 0.0299(15) Uani 1 1 d . . . . .
H4 H 0.666744 0.118003 0.548468 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2334(6) 0.5129(8) 0.6321(2) 0.048(2) Uani 1 1 d . . . . .
C16 C 0.8123(6) 0.4367(5) 0.7126(3) 0.0406(19) Uani 1 1 d . . . . .
H16A H 0.746404 0.470743 0.719892 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.875046 0.477831 0.712333 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.824545 0.388605 0.732766 0.061 Uiso 1 1 calc GR . . . .
C14 C 0.7978(6) 0.4689(5) 0.6365(3) 0.0409(19) Uani 1 1 d . . . . .
H14A H 0.782056 0.441059 0.610012 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.869454 0.498241 0.635559 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.741826 0.514305 0.642739 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.4548(7) 0.1535(5) 0.4863(2) 0.0378(18) Uani 1 1 d . . . . .
H6 H 0.423425 0.131267 0.461803 0.045 Uiso 1 1 calc R . . . .
C2 C 0.3347(6) 0.3976(6) 0.5673(2) 0.0368(17) Uani 1 1 d . . . . .
H2A H 0.262607 0.370105 0.572892 0.044 Uiso 1 1 calc R . . . .
H2B H 0.333683 0.424534 0.539647 0.044 Uiso 1 1 calc R . . . .
C23 C 0.1349(6) 0.5235(6) 0.6030(2) 0.0424(19) Uani 1 1 d . . . . .
H23A H 0.152045 0.568786 0.582089 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.070977 0.543280 0.618552 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.119378 0.465082 0.589939 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.5521(7) 0.1131(5) 0.5015(2) 0.0372(17) Uani 1 1 d . . . . .
H5 H 0.584684 0.064498 0.486928 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3401(7) 0.6218(6) 0.5424(2) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.307837 0.570624 0.527583 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.378050 0.661648 0.523127 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.282475 0.655952 0.556237 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.4224(8) 0.5856(7) 0.5743(3) 0.062(3) Uani 1 1 d . . . . .
C24 C 0.2138(9) 0.4494(10) 0.6641(4) 0.083(4) Uani 1 1 d . U . . .
H24A H 0.209618 0.388037 0.652697 0.125 Uiso 1 1 calc GR . . . .
H24B H 0.144907 0.464255 0.677651 0.125 Uiso 1 1 calc GR . . . .
H24C H 0.273541 0.452363 0.683903 0.125 Uiso 1 1 calc GR . . . .
C19 C 0.4762(11) 0.6582(9) 0.5983(4) 0.086(4) Uani 1 1 d . U . . .
H19A H 0.420813 0.693303 0.613016 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.516511 0.698503 0.579940 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.526798 0.630867 0.617908 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.2457(9) 0.6156(11) 0.6529(4) 0.099(5) Uani 1 1 d . U . . .
H22A H 0.283292 0.610444 0.679195 0.149 Uiso 1 1 calc GR . . . .
H22B H 0.173056 0.641704 0.657186 0.149 Uiso 1 1 calc GR . . . .
H22C H 0.287805 0.654877 0.634723 0.149 Uiso 1 1 calc GR . . . .
C18 C 0.5270(10) 0.5412(11) 0.5504(4) 0.093(5) Uani 1 1 d . U . . .
H18A H 0.581764 0.521797 0.570302 0.140 Uiso 1 1 calc GR . . . .
H18B H 0.558902 0.586522 0.532078 0.140 Uiso 1 1 calc GR . . . .
H18C H 0.502779 0.488598 0.534454 0.140 Uiso 1 1 calc GR . . . .
H1 H 0.581(9) 0.528(7) 0.732(3) 0.08(4) Uiso 1 1 d . . . . .
C8 C 0.4516(5) 0.2588(5) 0.54384(19) 0.0259(14) Uani 1 1 d . . . . .
H7 H 0.342(6) 0.249(6) 0.499(2) 0.03(2) Uiso 1 1 d . . . . .


_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 P1 2.3059(14) . ?
Pt1 P2 2.3010(14) . ?
Pt1 S1 2.4124(17) . ?
Pt1 B1 2.001(8) . ?
P1 C9 1.870(7) . ?
P1 C13 1.890(6) . ?
P1 C1 1.876(6) . ?
P2 C21 1.846(7) . ?
P2 C2 1.891(8) . ?
P2 C17 1.875(9) . ?
N2 B1 1.430(8) . ?
N2 C2 1.441(9) . ?
N2 C8 1.381(9) . ?
N1 C3 1.378(8) . ?
N1 C1 1.437(8) . ?
N1 B1 1.434(9) . ?
C9 C12 1.543(8) . ?
C9 C11 1.539(9) . ?
C9 C10 1.526(9) . ?
C13 C15 1.552(9) . ?
C13 C16 1.506(10) . ?
C13 C14 1.529(11) . ?
C3 C4 1.394(9) . ?
C3 C8 1.419(10) . ?
C7 C6 1.396(11) . ?
C7 C8 1.387(9) . ?
C4 C5 1.404(10) . ?
C21 C23 1.516(9) . ?
C21 C24 1.397(14) . ?
C21 C22 1.632(17) . ?
C6 C5 1.394(12) . ?
C20 C17 1.516(11) . ?
C17 C19 1.455(14) . ?
C17 C18 1.606(17) . ?

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
P1 Pt1 S1 104.42(6) . . ?
P2 Pt1 P1 156.54(5) . . ?
P2 Pt1 S1 98.61(6) . . ?
B1 Pt1 P1 78.5(2) . . ?
B1 Pt1 P2 78.5(2) . . ?
B1 Pt1 S1 177.03(19) . . ?
C9 P1 Pt1 113.6(2) . . ?
C9 P1 C13 112.9(3) . . ?
C9 P1 C1 103.3(3) . . ?
C13 P1 Pt1 115.8(2) . . ?
C1 P1 Pt1 106.88(19) . . ?
C1 P1 C13 102.7(3) . . ?
C21 P2 Pt1 118.6(3) . . ?
C21 P2 C2 103.3(4) . . ?
C21 P2 C17 113.7(5) . . ?
C2 P2 Pt1 107.5(2) . . ?
C17 P2 Pt1 110.3(3) . . ?
C17 P2 C2 101.6(4) . . ?
B1 N2 C2 120.2(6) . . ?
C8 N2 B1 109.3(6) . . ?
C8 N2 C2 130.2(6) . . ?
C3 N1 C1 130.3(5) . . ?
C3 N1 B1 108.7(5) . . ?
B1 N1 C1 119.9(5) . . ?
C12 C9 P1 110.2(4) . . ?
C11 C9 P1 106.5(4) . . ?
C11 C9 C12 107.1(6) . . ?
C10 C9 P1 114.3(5) . . ?
C10 C9 C12 108.7(5) . . ?
C10 C9 C11 109.9(6) . . ?
C15 C13 P1 112.6(5) . . ?
C16 C13 P1 110.9(5) . . ?
C16 C13 C15 109.4(6) . . ?
C16 C13 C14 110.8(6) . . ?
C14 C13 P1 105.1(4) . . ?
C14 C13 C15 108.0(6) . . ?
N1 C3 C4 130.4(6) . . ?
N1 C3 C8 108.6(6) . . ?
C4 C3 C8 120.9(6) . . ?
N1 C1 P1 105.6(4) . . ?
N2 B1 Pt1 127.5(5) . . ?
N2 B1 N1 105.5(6) . . ?
N1 B1 Pt1 126.8(5) . . ?
C8 C7 C6 118.7(7) . . ?
C3 C4 C5 117.9(7) . . ?
C23 C21 P2 116.5(5) . . ?
C23 C21 C22 103.4(8) . . ?
C24 C21 P2 109.7(7) . . ?
C24 C21 C23 112.9(8) . . ?
C24 C21 C22 107.9(9) . . ?
C22 C21 P2 105.6(6) . . ?
C5 C6 C7 121.0(7) . . ?
N2 C2 P2 105.3(4) . . ?
C6 C5 C4 121.1(7) . . ?
C20 C17 P2 115.0(6) . . ?
C20 C17 C18 108.9(9) . . ?
C19 C17 P2 112.7(7) . . ?
C19 C17 C20 113.6(9) . . ?
C19 C17 C18 101.2(10) . . ?
C18 C17 P2 104.0(7) . . ?
N2 C8 C3 107.7(5) . . ?
N2 C8 C7 131.9(7) . . ?
C7 C8 C3 120.4(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 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.703
####################################################################### 
# 
# 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_cjr-20210409
_database_code_depnum_ccdc_archive 'CCDC 2124658'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-POCOP-Pt-SH
_chemical_formula_moiety         'C22 H40 O2 P2 Pt S'
_chemical_formula_sum            'C22 H40 O2 P2 Pt S'
_chemical_formula_weight         625.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 O1 P1 Pt1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.3204(3)
_cell_length_b                   12.0711(4)
_cell_length_c                   13.4168(4)
_cell_angle_alpha                100.588(3)
_cell_angle_beta                 95.692(3)
_cell_angle_gamma                104.316(3)
_cell_volume                     1268.58(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7188
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.4020
_cell_measurement_theta_min      3.8510
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    12.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8829
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.416
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  23.00   1.00    1.00    --  -35.62  26.00 134.00   53
  2  ω   -103.00 -13.00   1.00    1.00    --  -35.62 -26.00 -28.00   90
  3  ω    -12.00  13.00   1.00    1.00    --   35.62 -26.00 -28.00   25
  4  ω     35.00  60.00   1.00    1.00    --   35.62  26.00 134.00   25
  5  ω     37.00  99.00   1.00    1.00    --  107.12 -26.00 -28.00   62
  6  ω     84.00 131.00   1.00    1.00    --  107.12  26.00 134.00   47
  7  ω   -100.00 -74.00   1.00    1.00    --  -35.62-178.00 150.00   26
  8  ω   -103.00 -35.00   1.00    1.00    --  -35.62-178.00-150.00   68
  9  ω    -44.00  32.00   1.00    1.00    --  -35.62  57.00 150.00   76
 10  ω     27.00  60.00   1.00    1.00    --   35.62 -99.00  90.00   33
 11  ω    -23.00  52.00   1.00    1.00    --   35.62 -57.00-150.00   75
 12  ω     28.00  72.00   1.00    1.00    --   35.62 -99.00-180.00   44
 13  ω     23.00  71.00   1.00    1.00    --   35.62 -99.00   0.00   48
 14  ω     40.00 105.00   1.00    1.00    --  107.12 -61.00  60.00   65
 15  ω    131.00 172.00   1.00    1.00    --  107.12  61.00   0.00   41
 16  ω     38.00  74.00   1.00    1.00    --  107.12 -95.00   0.00   36
 17  ω     43.00  69.00   1.00    1.00    --  107.12 -95.00  60.00   26
 18  ω     75.00 107.00   1.00    1.00    --  107.12 -95.00  60.00   32
 19  ω     94.00 176.00   1.00    1.00    --  107.12  45.00 -30.00   82
 20  ω    113.00 175.00   1.00    1.00    --  107.12  45.00  60.00   62
 21  ω     90.00 126.00   1.00    1.00    --  107.12  61.00   0.00   36
 22  ω    136.00 162.00   1.00    1.00    --  107.12  77.00 120.00   26
 23  ω     94.00 122.00   1.00    1.00    --  107.12  77.00 120.00   28
 24  ω     76.00 110.00   1.00    1.00    --  107.12 -95.00-150.00   34
 25  ω     40.00  69.00   1.00    1.00    --  107.12 -95.00-150.00   29
 26  ω     58.00 130.00   1.00    1.00    --  107.12 -77.00 -90.00   72
 27  ω     83.00 109.00   1.00    1.00    --  107.12 -95.00   0.00   26
 28  ω     42.00  90.00   1.00    1.00    --  107.12-111.00-180.00   48
 29  ω     51.00 125.00   1.00    1.00    --  107.12 -45.00-180.00   74
 30  ω    107.00 132.00   1.00    1.00    --  107.12 111.00   0.00   25
 31  ω     42.00 112.00   1.00    1.00    --  107.12-111.00-150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0953071000
_diffrn_orient_matrix_UB_12      -0.0938208000
_diffrn_orient_matrix_UB_13      -0.0234974000
_diffrn_orient_matrix_UB_21      0.1411376000
_diffrn_orient_matrix_UB_22      0.0897084000
_diffrn_orient_matrix_UB_23      -0.0317678000
_diffrn_orient_matrix_UB_31      0.0915078000
_diffrn_orient_matrix_UB_32      0.0367118000
_diffrn_orient_matrix_UB_33      0.1113812000
_diffrn_oxdiff_digest_frames     
;
01b52dc287d832fa22d666e90f1c53818d00038480d
;
_diffrn_oxdiff_digest_hkl        
;
0111054950305ad129a223153ee6c4fbc61294
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4555
_reflns_number_total             4809
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0491
_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. Restrained distances
 S1-H1
 1.35 with sigma of 0.02
 Pt1-H1
 3.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C6 \\sim C5 \\sim C1 \\sim C3 \\sim C4 \\sim C7 \\sim C15 \\sim C19
\\sim C11 \\sim C22 \\sim C14 \\sim C20 \\sim C17 \\sim C18 \\sim C21 \\sim C16
\\sim C8 \\sim C9 \\sim C13 \\sim C12 \\sim C10: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4)
4.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C14(H14a,H14b,H14c), C20(H20a,H20b,H20c), C17(H17a,H17b,
 H17c), C18(H18a,H18b,H18c), C21(H21a,H21b,H21c), C16(H16a,H16b,H16c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C13(H13a,H13b,H13c), C12(H12a,H12b,H12c), C10(H10a,
 H10b,H10c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.53553(2) 0.73640(2) 0.77405(2) 0.01216(5) Uani 1 1 d D . . . .
P2 P 0.33621(9) 0.56152(6) 0.74746(5) 0.01205(14) Uani 1 1 d . . . . .
P1 P 0.68527(9) 0.91062(6) 0.74654(5) 0.01299(14) Uani 1 1 d . . . . .
S1 S 0.69163(12) 0.72965(9) 0.92954(7) 0.0334(2) Uani 1 1 d D . . . .
O2 O 0.2146(3) 0.55527(18) 0.63998(15) 0.0175(4) Uani 1 1 d . . . . .
O1 O 0.5833(3) 0.92696(18) 0.64015(15) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.4412(4) 0.8357(3) 0.5955(2) 0.0157(6) Uani 1 1 d . U . . .
C6 C 0.2593(4) 0.6507(3) 0.5952(2) 0.0144(5) Uani 1 1 d . U . . .
C5 C 0.1623(4) 0.6524(3) 0.5054(2) 0.0165(6) Uani 1 1 d . U . . .
H5 H 0.069150 0.590416 0.474893 0.020 Uiso 1 1 calc R . . . .
C1 C 0.3998(3) 0.7415(3) 0.6425(2) 0.0128(5) Uani 1 1 d . U . . .
C3 C 0.3494(4) 0.8425(3) 0.5061(2) 0.0186(6) Uani 1 1 d . U . . .
H3 H 0.380376 0.906789 0.476248 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2094(4) 0.7501(3) 0.4625(2) 0.0183(6) Uani 1 1 d . U . . .
H4 H 0.145139 0.753511 0.402880 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1798(4) 0.5504(3) 0.8375(2) 0.0203(6) Uani 1 1 d . U . . .
C15 C 0.8933(4) 0.9128(3) 0.7064(3) 0.0240(7) Uani 1 1 d . U . . .
C19 C 0.6808(4) 1.0458(3) 0.8374(2) 0.0224(6) Uani 1 1 d . U . . .
C11 C 0.4068(4) 0.4272(3) 0.7110(3) 0.0231(7) Uani 1 1 d . U . . .
C22 C 0.4942(5) 1.0381(4) 0.8370(3) 0.0452(11) Uani 1 1 d . U . . .
H22A H 0.443806 1.037755 0.769349 0.068 Uiso 1 1 calc GR . . . .
H22B H 0.482276 1.104304 0.884617 0.068 Uiso 1 1 calc GR . . . .
H22C H 0.439481 0.967278 0.856683 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.2656(5) 0.3167(3) 0.6682(3) 0.0436(10) Uani 1 1 d . U . . .
H14A H 0.206593 0.294359 0.722455 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.311225 0.254858 0.638463 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.189456 0.330959 0.616513 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.7647(5) 1.1581(3) 0.8060(3) 0.0356(9) Uani 1 1 d . U . . .
H20A H 0.883509 1.167811 0.812126 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.742828 1.223446 0.849772 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.720621 1.154172 0.736122 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.9527(5) 1.0035(4) 0.6435(3) 0.0418(10) Uani 1 1 d . U . . .
H17A H 0.867160 0.993882 0.586611 0.063 Uiso 1 1 calc GR . . . .
H17B H 1.053308 0.993171 0.618384 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.975171 1.080574 0.685727 0.063 Uiso 1 1 calc GR . . . .
C18 C 1.0241(4) 0.9305(4) 0.8004(3) 0.0405(10) Uani 1 1 d . U . . .
H18A H 1.049115 1.009681 0.838795 0.061 Uiso 1 1 calc GR . . . .
H18B H 1.124538 0.915359 0.778645 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.980774 0.877587 0.842774 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.7593(6) 1.0457(4) 0.9451(3) 0.0457(11) Uani 1 1 d . U . . .
H21A H 0.709425 0.972435 0.962468 0.069 Uiso 1 1 calc GR . . . .
H21B H 0.740152 1.108540 0.993437 0.069 Uiso 1 1 calc GR . . . .
H21C H 0.877878 1.055960 0.947156 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.8686(5) 0.7908(4) 0.6405(3) 0.0453(10) Uani 1 1 d . U . . .
H16A H 0.836278 0.733236 0.680767 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.971591 0.785307 0.616169 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.782233 0.777148 0.583071 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.1292(6) 0.6639(4) 0.8462(4) 0.0608(14) Uani 1 1 d . U . . .
H8A H 0.226324 0.729037 0.872226 0.091 Uiso 1 1 calc GR . . . .
H8B H 0.047928 0.665202 0.892176 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.081326 0.669376 0.779788 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.0225(5) 0.4517(4) 0.7986(3) 0.0547(14) Uani 1 1 d . U . . .
H9A H -0.022067 0.455146 0.730826 0.082 Uiso 1 1 calc GR . . . .
H9B H -0.059033 0.458736 0.843526 0.082 Uiso 1 1 calc GR . . . .
H9C H 0.048446 0.378157 0.796698 0.082 Uiso 1 1 calc GR . . . .
C13 C 0.5116(7) 0.4496(4) 0.6270(4) 0.0696(16) Uani 1 1 d . U . . .
H13A H 0.442213 0.457605 0.568617 0.104 Uiso 1 1 calc GR . . . .
H13B H 0.558485 0.385169 0.607444 0.104 Uiso 1 1 calc GR . . . .
H13C H 0.600658 0.520352 0.651653 0.104 Uiso 1 1 calc GR . . . .
C12 C 0.5148(6) 0.4097(4) 0.8015(4) 0.0619(15) Uani 1 1 d . U . . .
H12A H 0.598470 0.481714 0.832121 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.568599 0.349959 0.778479 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.445625 0.386385 0.851294 0.093 Uiso 1 1 calc GR . . . .
C10 C 0.2594(6) 0.5456(6) 0.9416(3) 0.0678(15) Uani 1 1 d . U . . .
H10A H 0.282352 0.471044 0.938650 0.102 Uiso 1 1 calc GR . . . .
H10B H 0.184329 0.555868 0.990265 0.102 Uiso 1 1 calc GR . . . .
H10C H 0.362343 0.606826 0.962290 0.102 Uiso 1 1 calc GR . . . .
H1 H 0.770(17) 0.645(10) 0.913(4) 0.55(11) Uiso 1 1 d D . . . .


_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 P2 2.2822(7) . ?
Pt1 P1 2.2786(7) . ?
Pt1 S1 2.3713(8) . ?
Pt1 C1 2.018(3) . ?
P2 O2 1.656(2) . ?
P2 C7 1.860(3) . ?
P2 C11 1.857(3) . ?
P1 O1 1.656(2) . ?
P1 C15 1.858(3) . ?
P1 C19 1.860(3) . ?
O2 C6 1.384(3) . ?
O1 C2 1.394(3) . ?
C2 C1 1.387(4) . ?
C2 C3 1.384(4) . ?
C6 C5 1.388(4) . ?
C6 C1 1.390(4) . ?
C5 C4 1.394(4) . ?
C3 C4 1.387(4) . ?
C7 C8 1.519(6) . ?
C7 C9 1.507(5) . ?
C7 C10 1.502(5) . ?
C15 C17 1.520(5) . ?
C15 C18 1.527(5) . ?
C15 C16 1.526(5) . ?
C19 C22 1.532(5) . ?
C19 C20 1.518(5) . ?
C19 C21 1.526(5) . ?
C11 C14 1.517(5) . ?
C11 C13 1.514(5) . ?
C11 C12 1.516(5) . ?

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
P2 Pt1 S1 99.45(3) . . ?
P1 Pt1 P2 159.89(3) . . ?
P1 Pt1 S1 100.61(3) . . ?
C1 Pt1 P2 80.01(9) . . ?
C1 Pt1 P1 79.93(9) . . ?
C1 Pt1 S1 179.21(8) . . ?
O2 P2 Pt1 104.64(8) . . ?
O2 P2 C7 100.44(13) . . ?
O2 P2 C11 100.53(13) . . ?
C7 P2 Pt1 116.43(10) . . ?
C11 P2 Pt1 116.75(11) . . ?
C11 P2 C7 114.40(15) . . ?
O1 P1 Pt1 104.98(8) . . ?
O1 P1 C15 100.25(13) . . ?
O1 P1 C19 100.53(13) . . ?
C15 P1 Pt1 115.80(11) . . ?
C15 P1 C19 114.45(15) . . ?
C19 P1 Pt1 117.23(11) . . ?
C6 O2 P2 115.58(18) . . ?
C2 O1 P1 115.20(18) . . ?
C1 C2 O1 118.1(2) . . ?
C3 C2 O1 118.8(3) . . ?
C3 C2 C1 123.1(3) . . ?
O2 C6 C5 118.9(3) . . ?
O2 C6 C1 118.3(2) . . ?
C5 C6 C1 122.8(3) . . ?
C6 C5 C4 117.6(3) . . ?
C2 C1 Pt1 121.7(2) . . ?
C2 C1 C6 116.8(3) . . ?
C6 C1 Pt1 121.4(2) . . ?
C2 C3 C4 117.7(3) . . ?
C3 C4 C5 121.9(3) . . ?
C8 C7 P2 104.3(2) . . ?
C9 C7 P2 114.1(2) . . ?
C9 C7 C8 107.1(4) . . ?
C10 C7 P2 110.6(3) . . ?
C10 C7 C8 108.6(4) . . ?
C10 C7 C9 111.7(4) . . ?
C17 C15 P1 114.1(2) . . ?
C17 C15 C18 110.3(3) . . ?
C17 C15 C16 109.0(3) . . ?
C18 C15 P1 110.0(2) . . ?
C16 C15 P1 104.5(2) . . ?
C16 C15 C18 108.7(3) . . ?
C22 C19 P1 104.9(2) . . ?
C20 C19 P1 113.8(2) . . ?
C20 C19 C22 108.6(3) . . ?
C20 C19 C21 110.4(3) . . ?
C21 C19 P1 109.9(3) . . ?
C21 C19 C22 109.0(3) . . ?
C14 C11 P2 114.3(2) . . ?
C13 C11 P2 105.1(3) . . ?
C13 C11 C14 107.8(3) . . ?
C13 C11 C12 109.5(4) . . ?
C12 C11 P2 110.4(2) . . ?
C12 C11 C14 109.5(4) . . ?

_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 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_cjr-20210513
_database_code_depnum_ccdc_archive 'CCDC 2124659'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 O2 P2 Pt S'
_chemical_formula_sum            'C28 H44 O2 P2 Pt S'
_chemical_formula_weight         701.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 O1 P1 Pt1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.79010(10)
_cell_length_b                   12.6583(2)
_cell_length_c                   20.8480(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.5180(10)
_cell_angle_gamma                90
_cell_volume                     3236.01(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10500
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.4420
_cell_measurement_theta_min      4.4250
_shelx_estimated_absorpt_T_max   0.157
_shelx_estimated_absorpt_T_min   0.047
_exptl_absorpt_coefficient_mu    9.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15296
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.531
_diffrn_reflns_theta_min         4.424
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -12.00   1.00    1.00    --  -35.62 144.00 170.00   88
  2  ω    -90.00  -3.00   1.00    1.00    --  -35.62 126.00   2.00   87
  3  ω     39.00 131.00   1.00    1.48    --  107.12-144.00 117.00   92
  4  ω     41.00 115.00   1.00    1.48    --  107.12-126.00 -74.00   74
  5  ω     96.00 140.00   1.00    1.48    --  107.12 126.00   2.00   44
  6  ω    105.00 131.00   1.00    1.48    --  107.12 144.00 170.00   26
  7  ω   -102.00 -37.00   1.00    1.00    --  -35.62 -57.00  60.00   65
  8  ω      0.00  27.00   1.00    1.00    --  -35.62  57.00-180.00   27
  9  ω   -105.00 -17.00   1.00    1.00    --  -35.62 -38.00 -90.00   88
 10  ω     65.00 107.00   1.00    1.00    --   35.62 178.00-120.00   42
 11  ω     46.00 110.00   1.00    1.48    --  107.12 -95.00 -60.00   64
 12  ω     39.00 108.00   1.00    1.48    --  107.12 -45.00 -60.00   69
 13  ω    151.00 176.00   1.00    1.48    --  107.12 111.00 120.00   25
 14  ω    120.00 146.00   1.00    1.48    --  107.12 -15.00-120.00   26
 15  ω     37.00  89.00   1.00    1.48    --  107.12 -15.00-120.00   52
 16  ω     39.00  74.00   1.00    1.48    --  107.12 -95.00 -90.00   35
 17  ω     92.00 174.00   1.00    1.48    --  107.12  61.00  60.00   82
 18  ω     68.00 102.00   1.00    1.48    --  107.12 -61.00-120.00   34
 19  ω     89.00 130.00   1.00    1.48    --  107.12  77.00  90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0734768000
_diffrn_orient_matrix_UB_12      -0.0982198000
_diffrn_orient_matrix_UB_13      -0.0190292000
_diffrn_orient_matrix_UB_21      -0.1017189000
_diffrn_orient_matrix_UB_22      0.0714768000
_diffrn_orient_matrix_UB_23      -0.0179429000
_diffrn_orient_matrix_UB_31      0.0063476000
_diffrn_orient_matrix_UB_32      0.0080363000
_diffrn_orient_matrix_UB_33      -0.0724995000
_diffrn_oxdiff_digest_frames     
;
017606195215e344d8944e1a41b5c57a5200036bc76
;
_diffrn_oxdiff_digest_hkl        
;
016881100b256948cdc3e43972355814ff6c49
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5684
_reflns_number_total             6160
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.074
_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)+(0.0490P)²+6.2227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0902
_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 Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C8(H8), C10(H10), C9(H9), C11(H11), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C28(H28A,
 H28B,H28C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C),
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.46552(2) 0.35852(2) 0.69694(2) 0.01571(7) Uani 1 1 d . . . . .
P1 P 0.49533(8) 0.25268(9) 0.61526(5) 0.0187(2) Uani 1 1 d . . . . .
P2 P 0.44471(9) 0.40987(9) 0.79807(5) 0.0189(2) Uani 1 1 d . . . . .
S1 S 0.39432(8) 0.50756(9) 0.62829(5) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.5329(3) 0.1381(2) 0.65284(16) 0.0241(7) Uani 1 1 d . . . . .
O2 O 0.4866(3) 0.3066(3) 0.84746(15) 0.0281(7) Uani 1 1 d . . . . .
C1 C 0.5119(3) 0.2251(3) 0.7505(2) 0.0211(9) Uani 1 1 d . . . . .
C12 C 0.5992(4) 0.6041(4) 0.6696(2) 0.0230(9) Uani 1 1 d . . . . .
H12 H 0.629586 0.536916 0.677581 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5166(4) 0.2185(4) 0.8170(2) 0.0217(9) Uani 1 1 d . . . . .
C5 C 0.5497(4) 0.1279(4) 0.8550(2) 0.0266(10) Uani 1 1 d . . . . .
H5 H 0.552516 0.125659 0.900083 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5396(3) 0.1348(3) 0.7207(2) 0.0205(9) Uani 1 1 d . . . . .
C7 C 0.4855(4) 0.6145(4) 0.6465(2) 0.0204(9) Uani 1 1 d . . . . .
C8 C 0.4430(3) 0.7166(4) 0.6350(2) 0.0228(9) Uani 1 1 d . . . . .
H8 H 0.367917 0.726209 0.619637 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6229(4) 0.7917(4) 0.6696(2) 0.0291(10) Uani 1 1 d . . . . .
H10 H 0.667993 0.850776 0.677931 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5377(4) 0.5116(4) 0.8484(2) 0.0258(10) Uani 1 1 d . . . . .
C27 C 0.6000(4) 0.3885(4) 0.5474(3) 0.0332(11) Uani 1 1 d . . . . .
H27A H 0.551282 0.378370 0.503399 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.669362 0.412666 0.543926 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.570022 0.440220 0.570875 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.5111(4) 0.8036(4) 0.6460(2) 0.0276(10) Uani 1 1 d . . . . .
H9 H 0.481247 0.870894 0.637463 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6672(4) 0.6913(4) 0.6807(2) 0.0258(10) Uani 1 1 d . . . . .
H11 H 0.742428 0.682472 0.695633 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3723(4) 0.2125(4) 0.5478(2) 0.0257(10) Uani 1 1 d . . . . .
C25 C 0.6151(4) 0.2833(4) 0.5859(2) 0.0241(9) Uani 1 1 d . . . . .
C24 C 0.3411(5) 0.2979(5) 0.4938(2) 0.0385(12) Uani 1 1 d . . . . .
H24A H 0.340227 0.365535 0.514440 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.270125 0.282931 0.464282 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.393535 0.298798 0.468699 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.5041(5) 0.6227(4) 0.8215(3) 0.0342(11) Uani 1 1 d . . . . .
H14A H 0.495404 0.624251 0.774229 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.559413 0.672271 0.843590 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.436330 0.641269 0.829806 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.3008(4) 0.4199(4) 0.7998(3) 0.0289(10) Uani 1 1 d . . . . .
C15 C 0.6496(4) 0.4832(5) 0.8396(3) 0.0344(12) Uani 1 1 d . . . . .
H15A H 0.671633 0.414956 0.858842 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.702307 0.535110 0.861626 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.644846 0.481643 0.792797 0.052 Uiso 1 1 calc GR . . . .
C4 C 0.5783(4) 0.0409(4) 0.8232(2) 0.0273(10) Uani 1 1 d . . . . .
H4 H 0.601461 -0.020422 0.847604 0.033 Uiso 1 1 calc R . . . .
C26 C 0.7107(4) 0.2941(4) 0.6500(2) 0.0298(10) Uani 1 1 d . . . . .
H26A H 0.695138 0.349492 0.677365 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.776150 0.310706 0.638304 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.720310 0.228686 0.674342 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.5733(4) 0.0431(4) 0.7562(2) 0.0260(9) Uani 1 1 d . . . . .
H3 H 0.592345 -0.015969 0.735454 0.031 Uiso 1 1 calc R . . . .
C20 C 0.2445(5) 0.3217(5) 0.7633(3) 0.0457(15) Uani 1 1 d . . . . .
H20A H 0.249880 0.321639 0.718306 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.169112 0.322204 0.762505 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.279186 0.259649 0.786192 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.5469(5) 0.5069(5) 0.9234(2) 0.0369(12) Uani 1 1 d . . . . .
H16A H 0.483162 0.537924 0.931215 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.610464 0.545134 0.948050 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.552925 0.434540 0.937876 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.6422(4) 0.1949(4) 0.5425(3) 0.0342(11) Uani 1 1 d . . . . .
H28A H 0.643072 0.128113 0.564461 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.712527 0.207903 0.536099 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.587975 0.193527 0.499836 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.2821(4) 0.2035(5) 0.5826(3) 0.0429(14) Uani 1 1 d . . . . .
H22A H 0.302542 0.151934 0.617737 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.215399 0.182180 0.550673 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.271890 0.270757 0.601244 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.2894(4) 0.4202(5) 0.8714(3) 0.0368(12) Uani 1 1 d . . . . .
H19A H 0.326097 0.359746 0.895240 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.213572 0.417652 0.869467 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.321412 0.483506 0.893964 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.2472(4) 0.5187(5) 0.7615(3) 0.0422(13) Uani 1 1 d . . . . .
H18A H 0.276925 0.580754 0.786603 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.169967 0.516228 0.755226 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.261352 0.521007 0.718660 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.3844(5) 0.1053(5) 0.5172(3) 0.0420(14) Uani 1 1 d . . . . .
H23A H 0.434081 0.111399 0.490509 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.314546 0.082271 0.489620 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.412090 0.054756 0.552280 0.063 Uiso 1 1 calc GR . . . .


_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 P1 2.2823(11) . ?
Pt1 P2 2.2931(11) . ?
Pt1 S1 2.3867(10) . ?
Pt1 C1 2.018(4) . ?
P1 O1 1.654(3) . ?
P1 C21 1.858(4) . ?
P1 C25 1.845(5) . ?
P2 O2 1.656(3) . ?
P2 C13 1.861(5) . ?
P2 C17 1.855(5) . ?
S1 C7 1.757(5) . ?
O1 C2 1.393(6) . ?
O2 C6 1.391(5) . ?
C1 C6 1.372(6) . ?
C1 C2 1.394(6) . ?
C12 H12 0.9300 . ?
C12 C7 1.402(6) . ?
C12 C11 1.384(7) . ?
C6 C5 1.391(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(7) . ?
C2 C3 1.378(6) . ?
C7 C8 1.396(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(7) . ?
C10 C11 1.384(7) . ?
C13 C14 1.529(7) . ?
C13 C15 1.537(7) . ?
C13 C16 1.537(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.539(7) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C21 C24 1.531(7) . ?
C21 C22 1.531(7) . ?
C21 C23 1.526(7) . ?
C25 C26 1.540(6) . ?
C25 C28 1.539(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C20 1.526(7) . ?
C17 C19 1.540(7) . ?
C17 C18 1.537(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.380(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
P1 Pt1 P2 160.07(4) . . ?
P1 Pt1 S1 97.63(4) . . ?
P2 Pt1 S1 101.72(4) . . ?
C1 Pt1 P1 80.60(13) . . ?
C1 Pt1 P2 79.69(13) . . ?
C1 Pt1 S1 174.38(12) . . ?
O1 P1 Pt1 104.42(12) . . ?
O1 P1 C21 100.8(2) . . ?
O1 P1 C25 100.62(19) . . ?
C21 P1 Pt1 116.11(16) . . ?
C25 P1 Pt1 117.06(16) . . ?
C25 P1 C21 114.3(2) . . ?
O2 P2 Pt1 104.26(12) . . ?
O2 P2 C13 98.9(2) . . ?
O2 P2 C17 100.9(2) . . ?
C13 P2 Pt1 119.44(16) . . ?
C17 P2 Pt1 114.34(16) . . ?
C17 P2 C13 114.9(2) . . ?
C7 S1 Pt1 111.30(15) . . ?
C2 O1 P1 115.7(3) . . ?
C6 O2 P2 115.5(3) . . ?
C6 C1 Pt1 122.1(3) . . ?
C6 C1 C2 117.2(4) . . ?
C2 C1 Pt1 120.7(3) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C7 121.6(4) . . ?
C1 C6 O2 118.3(4) . . ?
C1 C6 C5 123.1(4) . . ?
C5 C6 O2 118.6(4) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 H5 121.3 . . ?
O1 C2 C1 118.6(4) . . ?
C3 C2 O1 119.3(4) . . ?
C3 C2 C1 122.1(4) . . ?
C12 C7 S1 124.1(4) . . ?
C8 C7 S1 118.3(3) . . ?
C8 C7 C12 117.5(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C14 C13 P2 111.2(3) . . ?
C14 C13 C15 110.3(4) . . ?
C14 C13 C16 110.0(4) . . ?
C15 C13 P2 103.8(3) . . ?
C16 C13 P2 113.5(4) . . ?
C16 C13 C15 107.9(4) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C8 C9 C10 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C24 C21 P1 110.5(3) . . ?
C24 C21 C22 109.1(4) . . ?
C22 C21 P1 104.6(3) . . ?
C23 C21 P1 113.3(3) . . ?
C23 C21 C24 110.9(4) . . ?
C23 C21 C22 108.1(5) . . ?
C27 C25 P1 111.2(3) . . ?
C27 C25 C26 109.1(4) . . ?
C27 C25 C28 109.8(4) . . ?
C26 C25 P1 105.0(3) . . ?
C28 C25 P1 112.9(3) . . ?
C28 C25 C26 108.6(4) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
C20 C17 P2 105.4(3) . . ?
C20 C17 C19 108.9(4) . . ?
C20 C17 C18 109.1(5) . . ?
C19 C17 P2 112.7(3) . . ?
C18 C17 P2 110.1(3) . . ?
C18 C17 C19 110.5(4) . . ?
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 . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
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 . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 P1 O1 C2 -1.5(3) . . . . ?
Pt1 P1 C21 C24 84.3(4) . . . . ?
Pt1 P1 C21 C22 -33.0(4) . . . . ?
Pt1 P1 C21 C23 -150.6(3) . . . . ?
Pt1 P1 C25 C27 -68.3(4) . . . . ?
Pt1 P1 C25 C26 49.5(3) . . . . ?
Pt1 P1 C25 C28 167.7(3) . . . . ?
Pt1 P2 O2 C6 -3.0(3) . . . . ?
Pt1 P2 C13 C14 78.6(4) . . . . ?
Pt1 P2 C13 C15 -39.9(4) . . . . ?
Pt1 P2 C13 C16 -156.8(3) . . . . ?
Pt1 P2 C17 C20 43.6(4) . . . . ?
Pt1 P2 C17 C19 162.2(3) . . . . ?
Pt1 P2 C17 C18 -73.9(4) . . . . ?
Pt1 S1 C7 C12 30.2(4) . . . . ?
Pt1 S1 C7 C8 -152.3(3) . . . . ?
Pt1 C1 C6 O2 1.0(6) . . . . ?
Pt1 C1 C6 C5 -179.1(4) . . . . ?
Pt1 C1 C2 O1 -0.9(5) . . . . ?
Pt1 C1 C2 C3 178.9(3) . . . . ?
P1 O1 C2 C1 1.7(5) . . . . ?
P1 O1 C2 C3 -178.2(3) . . . . ?
P2 O2 C6 C1 1.7(5) . . . . ?
P2 O2 C6 C5 -178.2(3) . . . . ?
S1 C7 C8 C9 -177.6(3) . . . . ?
O1 P1 C21 C24 -163.6(4) . . . . ?
O1 P1 C21 C22 79.1(4) . . . . ?
O1 P1 C21 C23 -38.5(4) . . . . ?
O1 P1 C25 C27 179.3(3) . . . . ?
O1 P1 C25 C26 -62.8(3) . . . . ?
O1 P1 C25 C28 55.4(4) . . . . ?
O1 C2 C3 C4 -179.3(4) . . . . ?
O2 P2 C13 C14 -169.4(3) . . . . ?
O2 P2 C13 C15 72.1(3) . . . . ?
O2 P2 C13 C16 -44.8(4) . . . . ?
O2 P2 C17 C20 -67.7(4) . . . . ?
O2 P2 C17 C19 51.0(4) . . . . ?
O2 P2 C17 C18 174.9(4) . . . . ?
O2 C6 C5 C4 179.5(4) . . . . ?
C1 C6 C5 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C6 C1 C2 O1 178.3(4) . . . . ?
C6 C1 C2 C3 -1.8(6) . . . . ?
C6 C5 C4 C3 -0.7(7) . . . . ?
C5 C4 C3 C2 0.4(7) . . . . ?
C2 C1 C6 O2 -178.3(4) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
C7 C12 C11 C10 0.6(7) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C13 P2 O2 C6 -126.6(3) . . . . ?
C13 P2 C17 C20 -172.9(4) . . . . ?
C13 P2 C17 C19 -54.3(4) . . . . ?
C13 P2 C17 C18 69.6(4) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C11 C12 C7 S1 177.6(3) . . . . ?
C11 C12 C7 C8 0.1(6) . . . . ?
C11 C10 C9 C8 1.6(7) . . . . ?
C21 P1 O1 C2 -122.3(3) . . . . ?
C21 P1 C25 C27 72.2(4) . . . . ?
C21 P1 C25 C26 -169.9(3) . . . . ?
C21 P1 C25 C28 -51.7(4) . . . . ?
C25 P1 O1 C2 120.3(3) . . . . ?
C25 P1 C21 C24 -56.6(4) . . . . ?
C25 P1 C21 C22 -173.9(4) . . . . ?
C25 P1 C21 C23 68.5(4) . . . . ?
C17 P2 O2 C6 115.8(3) . . . . ?
C17 P2 C13 C14 -62.9(4) . . . . ?
C17 P2 C13 C15 178.5(3) . . . . ?
C17 P2 C13 C16 61.7(4) . . . . ?

_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 0.000 0.500 0.500 256.6 53.3 ?
2 0.500 0.000 0.000 256.6 53.3 ?

_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_20201224-xmm
_database_code_depnum_ccdc_archive 'CCDC 2124657'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pt-SPh
_chemical_formula_moiety         'C30 H45 B N2 P2 Pt S'
_chemical_formula_sum            'C30 H45 B N2 P2 Pt S'
_chemical_formula_weight         733.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 B1 S1 Pt1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.87340(10)
_cell_length_b                   17.4918(2)
_cell_length_c                   14.8878(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.5780(10)
_cell_angle_gamma                90
_cell_volume                     3258.72(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4500
_cell_measurement_theta_min      4.1200
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    9.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13424
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.580
_diffrn_reflns_theta_min         3.965
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_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   -100.00 -48.00   1.00    1.00    --  -35.62 -76.00   5.00   52
  2  ω    -62.00  29.00   1.00    1.00    --  -35.62  76.00 132.00   91
  3  ω    -39.00 -12.00   1.00    1.00    --  -35.62 -76.00   5.00   27
  4  ω     35.00  62.00   1.00    1.00    --   35.62 -76.00   5.00   27
  5  ω     94.00 172.00   1.00    2.06    --  107.12  76.00 132.00   78
  6  ω     43.00 121.00   1.00    2.06    --  107.12 -76.00   5.00   78
  7  ω     62.00 108.00   1.00    1.00    --   35.62-178.00 -30.00   46
  8  ω      2.00  75.00   1.00    1.00    --   35.62 -99.00-150.00   73
  9  ω     32.00  57.00   1.00    1.00    --   35.62  76.00 132.00   25
 10  ω      3.00  75.00   1.00    1.00    --   35.62 -99.00 -30.00   72
 11  ω     88.00 166.00   1.00    2.06    --  107.12  77.00  90.00   78
 12  ω     88.00 115.00   1.00    2.06    --  107.12 -30.00 -30.00   27
 13  ω     37.00  94.00   1.00    2.06    --  107.12 -30.00-180.00   57
 14  ω    150.00 176.00   1.00    2.06    --  107.12  45.00 -90.00   26
 15  ω     41.00 110.00   1.00    2.06    --  107.12-111.00   0.00   69
 16  ω     38.00  69.00   1.00    2.06    --  107.12 -95.00 150.00   31
 17  ω     75.00 101.00   1.00    2.06    --  107.12 -95.00-180.00   26
 18  ω     80.00 149.00   1.00    2.06    --  107.12 178.00  30.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1036254000
_diffrn_orient_matrix_UB_12      -0.0268836000
_diffrn_orient_matrix_UB_13      0.0251150000
_diffrn_orient_matrix_UB_21      0.0606019000
_diffrn_orient_matrix_UB_22      -0.0680070000
_diffrn_orient_matrix_UB_23      0.0538524000
_diffrn_orient_matrix_UB_31      0.0273071000
_diffrn_orient_matrix_UB_32      0.0491044000
_diffrn_orient_matrix_UB_33      0.0882991000
_diffrn_oxdiff_digest_frames     
;
01865b6632044759b0609f9898bbadb80f00035547b
;
_diffrn_oxdiff_digest_hkl        
;
01420e94fa57f1a76237effaeeb4dfc36783e0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5512
_reflns_number_total             6216
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.040
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.158
_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)+(0.0916P)²+12.3689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1732
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C),
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.43176(2) 0.77270(2) 0.49648(2) 0.02977(15) Uani 1 1 d . . . . .
P2 P 0.61450(14) 0.79056(12) 0.51956(14) 0.0307(4) Uani 1 1 d . . . . .
P1 P 0.26294(14) 0.79131(13) 0.52255(14) 0.0325(4) Uani 1 1 d . . . . .
S1 S 0.36653(18) 0.7021(2) 0.35255(18) 0.0606(7) Uani 1 1 d . . . . .
N1 N 0.3885(5) 0.8728(4) 0.6536(5) 0.0362(15) Uani 1 1 d . . . . .
N2 N 0.5659(5) 0.8637(4) 0.6600(5) 0.0359(15) Uani 1 1 d . . . . .
C3 C 0.4424(7) 0.9161(5) 0.7275(6) 0.0367(17) Uani 1 1 d . . . . .
C1 C 0.2759(6) 0.8678(5) 0.6123(6) 0.0393(18) Uani 1 1 d . . . . .
H1A H 0.248970 0.916113 0.584331 0.047 Uiso 1 1 calc R . . . .
H1B H 0.236601 0.854187 0.658150 0.047 Uiso 1 1 calc R . . . .
C2 C 0.6613(6) 0.8386(5) 0.6346(6) 0.0408(19) Uani 1 1 d . . . . .
H2A H 0.700835 0.803088 0.680071 0.049 Uiso 1 1 calc R . . . .
H2B H 0.707045 0.881801 0.629918 0.049 Uiso 1 1 calc R . . . .
C21 C 0.1543(7) 0.8296(7) 0.4250(6) 0.050(2) Uani 1 1 d . . . . .
B1 B 0.4646(7) 0.8396(5) 0.6089(6) 0.0324(18) Uani 1 1 d . . . . .
C25 C 0.4422(6) 0.6260(5) 0.3245(5) 0.0366(18) Uani 1 1 d . . . . .
C8 C 0.5532(7) 0.9123(5) 0.7320(5) 0.0371(17) Uani 1 1 d . . . . .
C30 C 0.4775(7) 0.6281(6) 0.2427(6) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.462790 0.670797 0.204570 0.055 Uiso 1 1 calc R . . . .
C7 C 0.6276(8) 0.9505(6) 0.7985(7) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.2188(7) 0.7066(6) 0.5830(7) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.7047(6) 0.7057(5) 0.5310(7) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.4042(8) 0.9589(5) 0.7922(7) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.6438(8) 0.8640(6) 0.4373(6) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.4791(9) 0.9979(6) 0.8608(7) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.5339(9) 0.5680(7) 0.2176(7) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.558405 0.571332 0.163666 0.073 Uiso 1 1 calc R . . . .
C16 C 0.8210(7) 0.7208(6) 0.5853(9) 0.059(3) Uani 1 1 d . . . . .
H16A H 0.847168 0.766449 0.562502 0.088 Uiso 1 1 calc GR . . . .
H16B H 0.865214 0.678282 0.577456 0.088 Uiso 1 1 calc GR . . . .
H16C H 0.822676 0.726886 0.649744 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.2993(9) 0.6980(7) 0.6751(8) 0.064(3) Uani 1 1 d . . . . .
H19A H 0.368495 0.687179 0.664433 0.095 Uiso 1 1 calc GR . . . .
H19B H 0.277837 0.656797 0.709333 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.302355 0.744600 0.709710 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.2132(9) 0.8876(8) 0.3748(7) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.252111 0.923521 0.418893 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.161897 0.914391 0.328309 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.262018 0.860554 0.346436 0.097 Uiso 1 1 calc GR . . . .
C6 C 0.5881(9) 0.9937(6) 0.8629(8) 0.059(3) Uani 1 1 d . . . . .
C14 C 0.7096(8) 0.6732(7) 0.4358(8) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.638399 0.668492 0.397878 0.094 Uiso 1 1 calc GR . . . .
H14B H 0.743061 0.623873 0.443632 0.094 Uiso 1 1 calc GR . . . .
H14C H 0.750204 0.707115 0.406525 0.094 Uiso 1 1 calc GR . . . .
C12 C 0.5843(10) 0.9375(6) 0.4552(9) 0.065(3) Uani 1 1 d . . . . .
H12A H 0.512698 0.924674 0.458327 0.098 Uiso 1 1 calc GR . . . .
H12B H 0.582118 0.973140 0.405780 0.098 Uiso 1 1 calc GR . . . .
H12C H 0.621192 0.960108 0.512580 0.098 Uiso 1 1 calc GR . . . .
C20 C 0.1065(8) 0.7166(7) 0.5986(9) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.104143 0.761948 0.634477 0.096 Uiso 1 1 calc GR . . . .
H20B H 0.088560 0.673021 0.631091 0.096 Uiso 1 1 calc GR . . . .
H20C H 0.056120 0.721246 0.540042 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.4621(9) 0.5606(7) 0.3757(7) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.436285 0.555970 0.428723 0.070 Uiso 1 1 calc R . . . .
C23 C 0.0659(8) 0.8732(8) 0.4564(8) 0.068(3) Uani 1 1 d . . . . .
H23A H 0.033684 0.840320 0.493773 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.012738 0.889423 0.403210 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.095988 0.917068 0.491780 0.102 Uiso 1 1 calc GR . . . .
C10 C 0.5941(10) 0.8376(8) 0.3374(6) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.643786 0.805355 0.316300 0.097 Uiso 1 1 calc GR . . . .
H10B H 0.578006 0.881504 0.297816 0.097 Uiso 1 1 calc GR . . . .
H10C H 0.529546 0.809684 0.336025 0.097 Uiso 1 1 calc GR . . . .
C11 C 0.7615(9) 0.8823(7) 0.4487(9) 0.069(3) Uani 1 1 d . . . . .
H11A H 0.790560 0.900737 0.510226 0.104 Uiso 1 1 calc GR . . . .
H11B H 0.769315 0.920809 0.404854 0.104 Uiso 1 1 calc GR . . . .
H11C H 0.798921 0.836919 0.438325 0.104 Uiso 1 1 calc GR . . . .
C15 C 0.6544(9) 0.6456(6) 0.5833(9) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.644131 0.667371 0.639811 0.095 Uiso 1 1 calc GR . . . .
H15B H 0.700899 0.602162 0.597101 0.095 Uiso 1 1 calc GR . . . .
H15C H 0.586613 0.629874 0.545613 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.1056(9) 0.7658(8) 0.3596(8) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.160795 0.740377 0.337442 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.054020 0.786813 0.308234 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.071079 0.729797 0.391665 0.101 Uiso 1 1 calc GR . . . .
C27 C 0.5203(10) 0.5008(7) 0.3501(9) 0.069(3) Uani 1 1 d . . . . .
H27 H 0.536107 0.458164 0.388221 0.082 Uiso 1 1 calc R . . . .
C18 C 0.2236(10) 0.6344(7) 0.5248(9) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.169054 0.637127 0.468448 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.212326 0.589955 0.559045 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.292418 0.631236 0.510470 0.109 Uiso 1 1 calc GR . . . .
C28 C 0.5545(10) 0.5035(7) 0.2707(9) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.590952 0.462493 0.252800 0.081 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 P2 2.3174(17) . ?
Pt1 P1 2.3185(18) . ?
Pt1 S1 2.444(2) . ?
Pt1 B1 2.003(8) . ?
P2 C2 1.876(9) . ?
P2 C13 1.867(8) . ?
P2 C9 1.873(9) . ?
P1 C1 1.870(9) . ?
P1 C21 1.887(9) . ?
P1 C17 1.889(10) . ?
S1 C25 1.757(9) . ?
N1 C3 1.381(11) . ?
N1 C1 1.438(10) . ?
N1 B1 1.431(10) . ?
N2 C2 1.436(10) . ?
N2 B1 1.410(11) . ?
N2 C8 1.408(11) . ?
C3 C8 1.413(12) . ?
C3 C4 1.396(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C21 C24 1.557(16) . ?
C21 C23 1.530(12) . ?
C21 C22 1.517(15) . ?
C25 C30 1.398(11) . ?
C25 C26 1.364(13) . ?
C8 C7 1.378(12) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(14) . ?
C7 C6 1.407(15) . ?
C17 C19 1.519(15) . ?
C17 C20 1.527(13) . ?
C17 C18 1.542(14) . ?
C13 C16 1.547(12) . ?
C13 C14 1.543(14) . ?
C13 C15 1.539(14) . ?
C4 C5 1.405(14) . ?
C9 C12 1.551(14) . ?
C9 C10 1.545(14) . ?
C9 C11 1.518(14) . ?
C5 C6 1.398(16) . ?
C29 H29 0.9300 . ?
C29 C28 1.368(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.391(17) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.355(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C28 H28 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
P2 Pt1 P1 156.22(8) . . ?
P2 Pt1 S1 109.02(8) . . ?
P1 Pt1 S1 94.30(8) . . ?
B1 Pt1 P2 77.8(3) . . ?
B1 Pt1 P1 78.5(3) . . ?
B1 Pt1 S1 171.3(3) . . ?
C2 P2 Pt1 107.0(2) . . ?
C13 P2 Pt1 119.6(3) . . ?
C13 P2 C2 102.3(4) . . ?
C13 P2 C9 112.9(4) . . ?
C9 P2 Pt1 110.4(3) . . ?
C9 P2 C2 102.6(4) . . ?
C1 P1 Pt1 106.9(3) . . ?
C1 P1 C21 102.8(4) . . ?
C1 P1 C17 101.9(4) . . ?
C21 P1 Pt1 118.4(3) . . ?
C21 P1 C17 113.2(5) . . ?
C17 P1 Pt1 111.6(3) . . ?
C25 S1 Pt1 119.7(3) . . ?
C3 N1 C1 129.9(7) . . ?
C3 N1 B1 108.8(6) . . ?
B1 N1 C1 120.5(7) . . ?
B1 N2 C2 120.4(7) . . ?
C8 N2 C2 130.1(7) . . ?
C8 N2 B1 109.5(7) . . ?
N1 C3 C8 108.9(7) . . ?
N1 C3 C4 130.6(8) . . ?
C4 C3 C8 120.5(8) . . ?
P1 C1 H1A 110.7 . . ?
P1 C1 H1B 110.7 . . ?
N1 C1 P1 105.1(5) . . ?
N1 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
P2 C2 H2A 110.7 . . ?
P2 C2 H2B 110.7 . . ?
N2 C2 P2 105.4(5) . . ?
N2 C2 H2A 110.7 . . ?
N2 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C24 C21 P1 104.1(6) . . ?
C23 C21 P1 114.3(7) . . ?
C23 C21 C24 107.7(10) . . ?
C22 C21 P1 110.6(8) . . ?
C22 C21 C24 110.2(9) . . ?
C22 C21 C23 109.7(9) . . ?
N1 B1 Pt1 126.3(6) . . ?
N2 B1 Pt1 127.8(6) . . ?
N2 B1 N1 105.9(7) . . ?
C30 C25 S1 119.9(7) . . ?
C26 C25 S1 123.1(7) . . ?
C26 C25 C30 116.8(9) . . ?
N2 C8 C3 106.8(7) . . ?
C7 C8 N2 130.9(8) . . ?
C7 C8 C3 122.3(8) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(9) . . ?
C29 C30 H30 119.5 . . ?
C8 C7 C6 116.6(9) . . ?
C19 C17 P1 106.9(7) . . ?
C19 C17 C20 110.1(9) . . ?
C19 C17 C18 108.5(10) . . ?
C20 C17 P1 112.6(8) . . ?
C20 C17 C18 110.1(9) . . ?
C18 C17 P1 108.5(7) . . ?
C16 C13 P2 114.7(6) . . ?
C14 C13 P2 111.5(7) . . ?
C14 C13 C16 107.5(8) . . ?
C15 C13 P2 105.2(6) . . ?
C15 C13 C16 108.8(9) . . ?
C15 C13 C14 109.0(9) . . ?
C3 C4 C5 118.0(9) . . ?
C12 C9 P2 105.8(6) . . ?
C10 C9 P2 108.9(7) . . ?
C10 C9 C12 107.6(9) . . ?
C11 C9 P2 114.8(7) . . ?
C11 C9 C12 109.0(9) . . ?
C11 C9 C10 110.3(9) . . ?
C6 C5 C4 120.3(9) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(10) . . ?
C28 C29 H29 119.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C6 C7 122.3(9) . . ?
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 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(10) . . ?
C27 C26 H26 119.3 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(11) . . ?
C28 C27 H27 119.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C28 H28 120.8 . . ?
C27 C28 C29 118.4(11) . . ?
C27 C28 H28 120.8 . . ?

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 P2 C2 N2 -12.7(7) . . . . ?
Pt1 P2 C13 C16 -155.3(7) . . . . ?
Pt1 P2 C13 C14 82.2(7) . . . . ?
Pt1 P2 C13 C15 -35.8(8) . . . . ?
Pt1 P2 C9 C12 57.6(8) . . . . ?
Pt1 P2 C9 C10 -57.8(8) . . . . ?
Pt1 P2 C9 C11 177.9(7) . . . . ?
Pt1 P1 C1 N1 -16.5(6) . . . . ?
Pt1 P1 C21 C24 -36.5(8) . . . . ?
Pt1 P1 C21 C23 -153.7(8) . . . . ?
Pt1 P1 C21 C22 81.9(8) . . . . ?
Pt1 P1 C17 C19 60.5(7) . . . . ?
Pt1 P1 C17 C20 -178.4(7) . . . . ?
Pt1 P1 C17 C18 -56.3(8) . . . . ?
Pt1 S1 C25 C30 -121.1(6) . . . . ?
Pt1 S1 C25 C26 64.2(9) . . . . ?
S1 C25 C30 C29 -177.8(8) . . . . ?
S1 C25 C26 C27 178.5(8) . . . . ?
N1 C3 C8 N2 -1.5(9) . . . . ?
N1 C3 C8 C7 179.5(8) . . . . ?
N1 C3 C4 C5 -180.0(9) . . . . ?
N2 C8 C7 C6 -178.3(9) . . . . ?
C3 N1 C1 P1 -175.3(7) . . . . ?
C3 N1 B1 Pt1 -178.9(6) . . . . ?
C3 N1 B1 N2 1.1(9) . . . . ?
C3 C8 C7 C6 0.3(14) . . . . ?
C3 C4 C5 C6 0.4(15) . . . . ?
C1 P1 C21 C24 80.9(7) . . . . ?
C1 P1 C21 C23 -36.2(10) . . . . ?
C1 P1 C21 C22 -160.6(7) . . . . ?
C1 P1 C17 C19 -53.2(7) . . . . ?
C1 P1 C17 C20 67.8(8) . . . . ?
C1 P1 C17 C18 -170.0(7) . . . . ?
C1 N1 C3 C8 -169.5(8) . . . . ?
C1 N1 C3 C4 10.8(15) . . . . ?
C1 N1 B1 Pt1 -8.0(12) . . . . ?
C1 N1 B1 N2 172.0(7) . . . . ?
C2 P2 C13 C16 -37.3(9) . . . . ?
C2 P2 C13 C14 -159.8(7) . . . . ?
C2 P2 C13 C15 82.2(7) . . . . ?
C2 P2 C9 C12 -56.2(8) . . . . ?
C2 P2 C9 C10 -171.7(7) . . . . ?
C2 P2 C9 C11 64.1(9) . . . . ?
C2 N2 B1 Pt1 -1.6(12) . . . . ?
C2 N2 B1 N1 178.4(7) . . . . ?
C2 N2 C8 C3 -178.4(8) . . . . ?
C2 N2 C8 C7 0.5(16) . . . . ?
C21 P1 C1 N1 -141.8(6) . . . . ?
C21 P1 C17 C19 -162.9(7) . . . . ?
C21 P1 C17 C20 -41.8(9) . . . . ?
C21 P1 C17 C18 80.3(8) . . . . ?
B1 N1 C3 C8 0.2(9) . . . . ?
B1 N1 C3 C4 -179.5(9) . . . . ?
B1 N1 C1 P1 16.0(10) . . . . ?
B1 N2 C2 P2 9.9(10) . . . . ?
B1 N2 C8 C3 2.2(9) . . . . ?
B1 N2 C8 C7 -178.9(9) . . . . ?
C25 C30 C29 C28 1.8(17) . . . . ?
C25 C26 C27 C28 -3.6(18) . . . . ?
C8 N2 C2 P2 -169.5(7) . . . . ?
C8 N2 B1 Pt1 177.9(6) . . . . ?
C8 N2 B1 N1 -2.1(9) . . . . ?
C8 C3 C4 C5 0.3(13) . . . . ?
C8 C7 C6 C5 0.4(16) . . . . ?
C30 C25 C26 C27 3.6(15) . . . . ?
C30 C29 C28 C27 -1.6(19) . . . . ?
C17 P1 C1 N1 100.7(6) . . . . ?
C17 P1 C21 C24 -169.9(7) . . . . ?
C17 P1 C21 C23 72.9(10) . . . . ?
C17 P1 C21 C22 -51.5(9) . . . . ?
C13 P2 C2 N2 -139.3(6) . . . . ?
C13 P2 C9 C12 -165.6(7) . . . . ?
C13 P2 C9 C10 79.0(8) . . . . ?
C13 P2 C9 C11 -45.3(10) . . . . ?
C4 C3 C8 N2 178.3(8) . . . . ?
C4 C3 C8 C7 -0.7(13) . . . . ?
C4 C5 C6 C7 -0.7(17) . . . . ?
C9 P2 C2 N2 103.6(6) . . . . ?
C9 P2 C13 C16 72.3(9) . . . . ?
C9 P2 C13 C14 -50.2(8) . . . . ?
C9 P2 C13 C15 -168.2(7) . . . . ?
C26 C25 C30 C29 -2.7(14) . . . . ?
C26 C27 C28 C29 2.5(19) . . . . ?

_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 0.125 0.378 0.250 7.1 0.0 ?
2 0.375 0.878 0.250 7.1 0.0 ?
3 0.625 0.122 0.750 7.1 0.0 ?
4 0.875 0.622 0.750 7.1 0.0 ?

_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 14.155
_oxdiff_exptl_absorpt_empirical_full_min 0.469
