# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_p158
_database_code_depnum_ccdc_archive 'CCDC 1547213'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2016-10-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H28 N P Pt S, C H2 Cl2'
_chemical_formula_sum            'C38 H30 Cl2 N P Pt S'
_chemical_formula_weight         829.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H26 N P Pt S'
_chemical_oxdiff_usercomment     Jamshidisemiromi_Yersin_2-bzg-SPh
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'
Cl Cl 0.3639 0.7018 '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      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                   10.0395(2)
_cell_length_b                   10.9690(2)
_cell_length_c                   15.0116(3)
_cell_angle_alpha                85.1370(10)
_cell_angle_beta                 85.669(2)
_cell_angle_gamma                78.299(2)
_cell_volume                     1610.06(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29094
_cell_measurement_temperature    294.60(10)
_cell_measurement_theta_max      73.4780
_cell_measurement_theta_min      4.5030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.664
_diffrn_reflns_theta_min         4.126
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.60(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  32.00   1.00    1.00    --   40.00  90.00 -93.74   29
  2  ω     13.00 114.00   1.00    1.00    --   41.23  57.00  60.00  101
  3  ω     17.00 116.00   1.00    1.00    --   41.23  37.00-150.00   99
  4  ω    -31.00  69.00   1.00    1.00    --   41.23 -57.00   0.00  100
  5  ω     17.00 116.00   1.00    1.00    --   41.23  37.00   0.00   99
  6  ω      2.00  97.00   1.00    1.00    --   41.23-125.00-120.00   95
  7  ω    -33.00  66.00   1.00    1.00    --   41.23 -37.00-120.00   99
  8  ω      9.00  38.00   1.00    1.00    --   44.00  84.00 165.74   29
  9  ω     14.00  46.00   1.00    1.00    --   48.00  81.00  75.83   32
 10  ω     18.00  46.00   1.00    1.00    --   52.00  81.00-137.35   28
 11  ω     19.00  47.00   1.00    1.00    --   52.00  79.00  42.67   28
 12  ω     18.00  45.00   1.00    1.00    --   52.00  82.00 -26.36   27
 13  ω     18.00  45.00   1.00    1.00    --   52.00  82.00 -60.13   27
 14  ω     23.00  49.00   1.00    1.00    --   56.00  78.00  95.99   26
 15  ω     32.00 140.00   1.00    1.00    --   64.00  76.00-142.14  108
 16  ω     32.00 139.00   1.00    1.00    --   64.00  75.00  83.35  107
 17  ω     32.00 139.00   1.00    1.00    --   64.00  75.00 -18.04  107
 18  ω     32.00 139.00   1.00    1.00    --   64.00  75.00  32.32  107
 19  ω     32.00 140.00   1.00    1.00    --   64.00  76.00 148.50  108
 20  ω     31.00 140.00   1.00    1.00    --   64.00  77.00 -97.71  109
 21  ω     36.00 144.00   1.00    1.00    --   68.00  76.00  50.66  108
 22  ω     39.00 148.00   1.00    1.00    --   72.00  77.00 178.33  109
 23  ω     39.00 148.00   1.00    1.00    --   72.00  77.00 -73.00  109
 24  ω     58.00 133.00   1.00    1.00    --   88.00  68.00 100.01   75
 25  ω     74.00 158.00   1.00    1.00    --  106.46  77.00  90.00   84
 26  ω     91.00 118.00   1.00    1.00    --  106.46-125.00-180.00   27
 27  ω     77.00 104.00   1.00    1.00    --  106.46  61.00-150.00   27
 28  ω     41.00  67.00   1.00    1.00    --  106.46-125.00-180.00   26
 29  ω     38.00  83.00   1.00    1.00    --  106.46 -94.00-180.00   45
 30  ω    111.00 156.00   1.00    1.00    --  106.46  77.00 -90.00   45
 31  ω    106.00 153.00   1.00    1.00    --  106.46  77.00-180.00   47
 32  ω     74.00 108.00   1.00    1.00    --  106.46  77.00 -90.00   34
 33  ω    120.00 151.00   1.00    1.00    --  106.46  61.00   0.00   31
 34  ω     75.00 144.00   1.00    1.00    --  106.46  77.00 120.00   69
 35  ω     77.00 104.00   1.00    1.00    --  106.46  61.00   0.00   27
 36  ω     36.00  62.00   1.00    1.00    --  106.46 -45.00 -30.00   26
 37  ω     74.00 156.00   1.00    1.00    --  106.46  77.00 150.00   82
 38  ω     74.00 151.00   1.00    1.00    --  106.46  77.00-150.00   77
 39  ω     77.00 104.00   1.00    1.00    --  106.46  61.00 120.00   27
 40  ω     75.00 108.00   1.00    1.00    --  106.46  77.00  30.00   33
 41  ω     31.00 137.00   1.00    1.00    --  106.46 -77.00-150.00  106
 42  ω     79.00 156.00   1.00    1.00    --  106.46  61.00  60.00   77
 43  ω    109.00 157.00   1.00    1.00    --  106.46  77.00 -30.00   48
 44  ω     93.00 119.00   1.00    1.00    --  106.46-125.00 -30.00   26
 45  ω     74.00 100.00   1.00    1.00    --  106.46  77.00 -30.00   26
 46  ω     75.00 101.00   1.00    1.00    --  106.46  77.00-180.00   26
 47  ω     74.00 156.00   1.00    1.00    --  106.46  77.00 -60.00   82
 48  ω     40.00  66.00   1.00    1.00    --  106.46-125.00 -30.00   26
 49  ω     79.00 108.00   1.00    1.00    --  106.46  61.00  30.00   29
 50  ω    124.00 154.00   1.00    1.00    --  106.46  61.00  30.00   30
 51  ω     74.00 146.00   1.00    1.00    --  106.46  77.00-120.00   72
 52  ω     26.00  91.00   1.00    1.00    --  106.46 -94.00 120.00   65
 53  ω     33.00  68.00   1.00    1.00    --  106.46 -45.00-150.00   35
 54  ω     34.00  99.00   1.00    1.00    --  106.46 -94.00  60.00   65
 55  ω    129.00 156.00   1.00    1.00    --  106.46  77.00   0.00   27
 56  ω     24.00 101.00   1.00    1.00    --  106.46 -94.00   0.00   77
 57  ω     74.00 101.00   1.00    1.00    --  106.46  77.00   0.00   27
 58  ω     41.00  68.00   1.00    1.00    --  106.46 -45.00  30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0311017000
_diffrn_orient_matrix_UB_12      0.1004095000
_diffrn_orient_matrix_UB_13      -0.0722720000
_diffrn_orient_matrix_UB_21      0.0536678000
_diffrn_orient_matrix_UB_22      -0.1018745000
_diffrn_orient_matrix_UB_23      -0.0656743000
_diffrn_orient_matrix_UB_31      -0.1442134000
_diffrn_orient_matrix_UB_32      0.0146861000
_diffrn_orient_matrix_UB_33      -0.0333125000
_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                6270
_reflns_number_total             6395
_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.
 
 _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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_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         0.602
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_refine_ls_restrained_S_all      1.057
_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)+(0.0162P)²+2.0516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0452
_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 Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C9(H9), C33(H33), C6(H6), C21(H21), C12(H12), C8(H8),
 C36(H36), C25(H25), C10(H10), C15(H15), C27(H27), C31(H31), C30(H30), C24(H24),
  C11(H11), C19(H19), C37(H37), C34(H34), C22(H22), C23(H23), C28(H28),
 C35(H35), C17(H17), C29(H29), C16(H16), C18(H18)
;
_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 0.66554(2) 0.70980(2) 0.82694(2) 0.01019(4) Uani 1 1 d . . . . .
S1 S 0.45908(6) 0.85411(6) 0.85345(4) 0.01573(12) Uani 1 1 d . . . . .
P1 P 0.57605(6) 0.61318(5) 0.72850(4) 0.01104(12) Uani 1 1 d . . . . .
Cl1 Cl 0.91313(8) 1.00134(7) 0.76783(5) 0.03845(17) Uani 1 1 d . . . . .
Cl2 Cl 0.85295(10) 1.22007(8) 0.64244(5) 0.0496(2) Uani 1 1 d . . . . .
N1 N 0.7657(2) 0.79058(19) 0.91691(13) 0.0135(4) Uani 1 1 d . . . . .
C3 C 0.8947(2) 0.7273(2) 0.93063(15) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.9389(2) 0.6171(2) 0.88397(15) 0.0124(5) Uani 1 1 d . . . . .
C5 C 1.1131(3) 0.6933(3) 0.99870(16) 0.0209(5) Uani 1 1 d . . . . .
H5 H 1.1712 0.7183 1.0358 0.025 Uiso 1 1 calc R . . . .
C13 C 0.7199(3) 0.8960(2) 0.95803(15) 0.0168(5) Uani 1 1 d . . . . .
H13 H 0.6328 0.9409 0.9476 0.020 Uiso 1 1 calc R . . . .
C1 C 0.8473(2) 0.5857(2) 0.82572(15) 0.0129(5) Uani 1 1 d . . . . .
C32 C 0.5446(2) 0.4625(2) 0.77827(15) 0.0140(5) Uani 1 1 d . . . . .
C9 C 1.0254(3) 0.4042(2) 0.79481(16) 0.0182(5) Uani 1 1 d . . . . .
H9 H 1.0536 0.3323 0.7642 0.022 Uiso 1 1 calc R . . . .
C20 C 0.4099(2) 0.6845(2) 0.68561(15) 0.0128(5) Uani 1 1 d . . . . .
C7 C 1.0706(2) 0.5453(2) 0.89716(16) 0.0167(5) Uani 1 1 d . . . . .
C33 C 0.5764(3) 0.4273(2) 0.86716(17) 0.0196(5) Uani 1 1 d . . . . .
H33 H 0.6185 0.4778 0.8978 0.024 Uiso 1 1 calc R . . . .
C6 C 1.1555(3) 0.5870(3) 0.95580(16) 0.0203(5) Uani 1 1 d . . . . .
H6 H 1.2421 0.5399 0.9647 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2915(2) 0.6727(2) 0.73765(16) 0.0174(5) Uani 1 1 d . . . . .
H21 H 0.2977 0.6279 0.7931 0.021 Uiso 1 1 calc R . . . .
C12 C 0.7981(3) 0.9410(3) 1.01590(17) 0.0225(6) Uani 1 1 d . . . . .
H12 H 0.7627 1.0139 1.0441 0.027 Uiso 1 1 calc R . . . .
C8 C 1.1123(3) 0.4364(2) 0.85108(16) 0.0190(5) Uani 1 1 d . . . . .
H8 H 1.1980 0.3866 0.8586 0.023 Uiso 1 1 calc R . . . .
C36 C 0.4516(3) 0.2760(2) 0.77665(18) 0.0210(5) Uani 1 1 d . . . . .
H36 H 0.4105 0.2248 0.7459 0.025 Uiso 1 1 calc R . . . .
C25 C 0.3987(2) 0.7527(2) 0.60318(15) 0.0155(5) Uani 1 1 d . . . . .
H25 H 0.4769 0.7615 0.5678 0.019 Uiso 1 1 calc R . . . .
C10 C 0.8952(2) 0.4770(2) 0.78231(15) 0.0156(5) Uani 1 1 d . . . . .
H10 H 0.8393 0.4517 0.7438 0.019 Uiso 1 1 calc R . . . .
C15 C 0.2939(2) 1.0108(2) 0.73787(16) 0.0173(5) Uani 1 1 d . . . . .
H15 H 0.2230 0.9994 0.7793 0.021 Uiso 1 1 calc R . . . .
C14 C 0.4275(2) 0.9506(2) 0.75485(16) 0.0154(5) Uani 1 1 d . . . . .
C4 C 0.9801(3) 0.7672(2) 0.98749(16) 0.0181(5) Uani 1 1 d . . . . .
C27 C 0.6624(3) 0.5157(2) 0.55923(16) 0.0188(5) Uani 1 1 d . . . . .
H27 H 0.5947 0.4687 0.5694 0.023 Uiso 1 1 calc R . . . .
C31 C 0.7847(2) 0.6628(2) 0.60733(16) 0.0164(5) Uani 1 1 d . . . . .
H31 H 0.7995 0.7147 0.6499 0.020 Uiso 1 1 calc R . . . .
C30 C 0.8638(3) 0.6562(3) 0.52685(17) 0.0218(6) Uani 1 1 d . . . . .
H30 H 0.9315 0.7031 0.5160 0.026 Uiso 1 1 calc R . . . .
C24 C 0.2716(2) 0.8078(2) 0.57348(16) 0.0173(5) Uani 1 1 d . . . . .
H24 H 0.2649 0.8534 0.5184 0.021 Uiso 1 1 calc R . . . .
C11 C 0.9274(3) 0.8768(3) 1.03088(16) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.9801 0.9057 1.0697 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5319(3) 0.9704(2) 0.69133(17) 0.0191(5) Uani 1 1 d . . . . .
H19 H 0.6217 0.9330 0.7015 0.023 Uiso 1 1 calc R . . . .
C37 C 0.4797(2) 0.3859(2) 0.73433(17) 0.0184(5) Uani 1 1 d . . . . .
H37 H 0.4550 0.4089 0.6759 0.022 Uiso 1 1 calc R . . . .
C34 C 0.5462(3) 0.3184(3) 0.91022(18) 0.0256(6) Uani 1 1 d . . . . .
H34 H 0.5672 0.2968 0.9695 0.031 Uiso 1 1 calc R . . . .
C22 C 0.1646(3) 0.7272(3) 0.70728(17) 0.0211(5) Uani 1 1 d . . . . .
H22 H 0.0861 0.7181 0.7420 0.025 Uiso 1 1 calc R . . . .
C23 C 0.1547(3) 0.7952(2) 0.62529(17) 0.0190(5) Uani 1 1 d . . . . .
H23 H 0.0696 0.8323 0.6051 0.023 Uiso 1 1 calc R . . . .
C28 C 0.7421(3) 0.5094(2) 0.47932(17) 0.0212(6) Uani 1 1 d . . . . .
H28 H 0.7281 0.4574 0.4366 0.025 Uiso 1 1 calc R . . . .
C35 C 0.4845(3) 0.2418(3) 0.8648(2) 0.0255(6) Uani 1 1 d . . . . .
H35 H 0.4654 0.1680 0.8931 0.031 Uiso 1 1 calc R . . . .
C26 C 0.6836(2) 0.5923(2) 0.62446(15) 0.0145(5) Uani 1 1 d . . . . .
C17 C 0.3696(3) 1.1042(3) 0.59757(18) 0.0257(6) Uani 1 1 d . . . . .
H17 H 0.3504 1.1547 0.5453 0.031 Uiso 1 1 calc R . . . .
C29 C 0.8415(3) 0.5796(3) 0.46299(16) 0.0212(6) Uani 1 1 d . . . . .
H29 H 0.8938 0.5757 0.4091 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2659(3) 1.0869(2) 0.66054(17) 0.0215(5) Uani 1 1 d . . . . .
H16 H 0.1767 1.1267 0.6508 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5024(3) 1.0453(3) 0.61341(18) 0.0239(6) Uani 1 1 d . . . . .
H18 H 0.5726 1.0562 0.5712 0.029 Uiso 1 1 calc R . . . .
C38 C 0.8073(3) 1.1467(3) 0.7456(2) 0.0420(8) Uani 1 1 d . . . . .
H38A H 0.8119 1.2001 0.7931 0.050 Uiso 1 1 calc R . . . .
H38B H 0.7139 1.1357 0.7452 0.050 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 2.3689(6) . ?
Pt1 P1 2.2285(6) . ?
Pt1 N1 2.0951(19) . ?
Pt1 C1 2.043(2) . ?
S1 C14 1.755(3) . ?
P1 C32 1.833(2) . ?
P1 C20 1.832(2) . ?
P1 C26 1.834(2) . ?
Cl1 C38 1.749(3) . ?
Cl2 C38 1.757(4) . ?
N1 C3 1.361(3) . ?
N1 C13 1.339(3) . ?
C3 C2 1.425(3) . ?
C3 C4 1.407(3) . ?
C2 C1 1.425(3) . ?
C2 C7 1.414(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(4) . ?
C5 C4 1.429(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.395(3) . ?
C1 C10 1.389(3) . ?
C32 C33 1.400(3) . ?
C32 C37 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.373(4) . ?
C9 C10 1.403(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.391(3) . ?
C7 C6 1.432(4) . ?
C7 C8 1.404(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.371(4) . ?
C8 H8 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.384(4) . ?
C36 C35 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.385(3) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.401(3) . ?
C15 C16 1.383(4) . ?
C14 C19 1.400(3) . ?
C4 C11 1.404(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(3) . ?
C27 C26 1.397(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.394(3) . ?
C31 C26 1.393(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(4) . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.386(4) . ?
C37 H37 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.375(4) . ?
C35 H35 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.383(4) . ?
C17 C18 1.388(4) . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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 93.00(2) . . ?
N1 Pt1 S1 91.88(6) . . ?
N1 Pt1 P1 175.10(6) . . ?
C1 Pt1 S1 170.72(6) . . ?
C1 Pt1 P1 94.34(7) . . ?
C1 Pt1 N1 80.84(9) . . ?
C14 S1 Pt1 107.58(8) . . ?
C32 P1 Pt1 110.44(8) . . ?
C32 P1 C26 110.45(11) . . ?
C20 P1 Pt1 119.76(8) . . ?
C20 P1 C32 101.64(11) . . ?
C20 P1 C26 101.54(10) . . ?
C26 P1 Pt1 112.21(8) . . ?
C3 N1 Pt1 113.57(15) . . ?
C13 N1 Pt1 128.05(17) . . ?
C13 N1 C3 118.3(2) . . ?
N1 C3 C2 116.0(2) . . ?
N1 C3 C4 122.6(2) . . ?
C4 C3 C2 121.5(2) . . ?
C3 C2 C1 117.7(2) . . ?
C7 C2 C3 118.8(2) . . ?
C7 C2 C1 123.5(2) . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
N1 C13 H13 118.8 . . ?
N1 C13 C12 122.4(2) . . ?
C12 C13 H13 118.8 . . ?
C2 C1 Pt1 111.89(16) . . ?
C10 C1 Pt1 132.69(18) . . ?
C10 C1 C2 115.4(2) . . ?
C33 C32 P1 118.53(18) . . ?
C37 C32 P1 123.01(19) . . ?
C37 C32 C33 118.2(2) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(2) . . ?
C10 C9 H9 119.1 . . ?
C21 C20 P1 119.35(18) . . ?
C25 C20 P1 121.67(18) . . ?
C25 C20 C21 119.0(2) . . ?
C2 C7 C6 118.8(2) . . ?
C8 C7 C2 118.0(2) . . ?
C8 C7 C6 123.1(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C5 C6 C7 121.9(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C1 C10 C9 121.9(2) . . ?
C1 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(2) . . ?
C15 C14 S1 119.77(19) . . ?
C19 C14 S1 122.30(19) . . ?
C19 C14 C15 117.9(2) . . ?
C3 C4 C5 118.4(2) . . ?
C11 C4 C3 117.4(2) . . ?
C11 C4 C5 124.2(2) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C26 C31 C30 120.5(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C12 C11 C4 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C4 C11 H11 120.1 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(2) . . ?
C36 C37 H37 119.6 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.5(2) . . ?
C34 C35 H35 120.2 . . ?
C27 C26 P1 122.95(19) . . ?
C31 C26 P1 118.13(17) . . ?
C31 C26 C27 118.8(2) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(2) . . ?
C18 C17 H17 120.4 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
Cl1 C38 Cl2 112.37(17) . . ?
Cl1 C38 H38A 109.1 . . ?
Cl1 C38 H38B 109.1 . . ?
Cl2 C38 H38A 109.1 . . ?
Cl2 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C14 C15 155.78(17) . . . . ?
Pt1 S1 C14 C19 -24.2(2) . . . . ?
Pt1 P1 C32 C33 0.7(2) . . . . ?
Pt1 P1 C32 C37 175.11(18) . . . . ?
Pt1 P1 C20 C21 -80.2(2) . . . . ?
Pt1 P1 C20 C25 98.30(19) . . . . ?
Pt1 P1 C26 C27 168.39(18) . . . . ?
Pt1 P1 C26 C31 -16.2(2) . . . . ?
Pt1 N1 C3 C2 -1.2(3) . . . . ?
Pt1 N1 C3 C4 178.93(18) . . . . ?
Pt1 N1 C13 C12 -179.03(18) . . . . ?
Pt1 C1 C10 C9 -177.83(19) . . . . ?
S1 C14 C19 C18 178.7(2) . . . . ?
P1 C32 C33 C34 175.5(2) . . . . ?
P1 C32 C37 C36 -176.45(19) . . . . ?
P1 C20 C21 C22 179.12(19) . . . . ?
P1 C20 C25 C24 -178.62(18) . . . . ?
N1 C3 C2 C1 2.0(3) . . . . ?
N1 C3 C2 C7 -178.3(2) . . . . ?
N1 C3 C4 C5 179.0(2) . . . . ?
N1 C3 C4 C11 0.0(4) . . . . ?
N1 C13 C12 C11 0.9(4) . . . . ?
C3 N1 C13 C12 -1.8(4) . . . . ?
C3 C2 C1 Pt1 -1.7(3) . . . . ?
C3 C2 C1 C10 -179.6(2) . . . . ?
C3 C2 C7 C6 -1.0(3) . . . . ?
C3 C2 C7 C8 179.6(2) . . . . ?
C3 C4 C11 C12 -0.9(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C2 C3 C4 C11 -179.8(2) . . . . ?
C2 C1 C10 C9 -0.5(3) . . . . ?
C2 C7 C6 C5 -0.1(4) . . . . ?
C2 C7 C8 C9 0.6(4) . . . . ?
C5 C4 C11 C12 -179.8(2) . . . . ?
C13 N1 C3 C2 -178.9(2) . . . . ?
C13 N1 C3 C4 1.3(3) . . . . ?
C13 C12 C11 C4 0.4(4) . . . . ?
C1 C2 C7 C6 178.6(2) . . . . ?
C1 C2 C7 C8 -0.8(3) . . . . ?
C32 P1 C20 C21 41.7(2) . . . . ?
C32 P1 C20 C25 -139.8(2) . . . . ?
C32 P1 C26 C27 44.7(2) . . . . ?
C32 P1 C26 C31 -139.88(19) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C20 P1 C32 C33 -127.4(2) . . . . ?
C20 P1 C32 C37 47.0(2) . . . . ?
C20 P1 C26 C27 -62.5(2) . . . . ?
C20 P1 C26 C31 112.9(2) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C20 C25 C24 C23 -0.2(4) . . . . ?
C7 C2 C1 Pt1 178.64(18) . . . . ?
C7 C2 C1 C10 0.7(3) . . . . ?
C33 C32 C37 C36 -2.1(4) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C6 C5 C4 C3 -0.3(4) . . . . ?
C6 C5 C4 C11 178.6(3) . . . . ?
C6 C7 C8 C9 -178.8(2) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C8 C9 C10 C1 0.3(4) . . . . ?
C8 C7 C6 C5 179.3(2) . . . . ?
C25 C20 C21 C22 0.6(4) . . . . ?
C25 C24 C23 C22 0.0(4) . . . . ?
C10 C9 C8 C7 -0.3(4) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C14 C19 C18 C17 1.3(4) . . . . ?
C4 C3 C2 C1 -178.2(2) . . . . ?
C4 C3 C2 C7 1.5(3) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C31 C30 C29 C28 -0.5(4) . . . . ?
C30 C31 C26 P1 -176.12(19) . . . . ?
C30 C31 C26 C27 -0.5(4) . . . . ?
C37 C32 C33 C34 0.9(4) . . . . ?
C37 C36 C35 C34 -0.1(4) . . . . ?
C28 C27 C26 P1 176.09(19) . . . . ?
C28 C27 C26 C31 0.7(4) . . . . ?
C35 C36 C37 C32 1.7(4) . . . . ?
C26 P1 C32 C33 125.45(19) . . . . ?
C26 P1 C32 C37 -60.2(2) . . . . ?
C26 P1 C20 C21 155.66(19) . . . . ?
C26 P1 C20 C25 -25.8(2) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C26 C31 C30 C29 0.4(4) . . . . ?
C16 C15 C14 S1 -179.65(19) . . . . ?
C16 C15 C14 C19 0.3(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C18 C17 C16 C15 -0.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-10-12
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems, CryoStream 700'
_olex2_submission_original_sample_id 2_bzg_Sph
_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 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_p182
_database_code_depnum_ccdc_archive 'CCDC 1547214'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-14
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H27 N2 P Pt S'
_chemical_formula_sum            'C36 H27 N2 P Pt S'
_chemical_formula_weight         745.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H26 N2 P Pt S'
_chemical_oxdiff_usercomment     Jamshidisemiromi_Yersin_bzq-spy-THF
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'
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                   19.6231(3)
_cell_length_b                   8.23150(10)
_cell_length_c                   20.0833(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.938(2)
_cell_angle_gamma                90
_cell_volume                     2892.02(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34159
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.3840
_cell_measurement_theta_min      4.2590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.491
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -12 0.0228
0 0 12 0.0301
-5 -3 11 0.0199
-10 0 12 0.0214
10 -1 -12 0.0131
-1 -1 -11 0.0246
-13 1 5 0.0330
12 1 -3 0.0279
8 -1 4 0.0287
5 5 -2 0.0596

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0044 0.9995 -11.9988 0.3008 0.9175 0.3054
-0.0033 0.0005 11.9983 -0.2387 -0.8725 -0.4975
-5.0066 -2.9996 10.9996 -0.2766 -0.9442 0.2404
-10.0046 0.0006 11.9968 0.4038 -0.9186 0.1031
10.0036 -1.0006 -11.9961 -0.5301 0.8782 0.0289
-0.9981 -1.0005 -10.9980 0.1567 0.7547 0.6482
-13.0021 1.0003 4.9966 0.8621 -0.3831 0.4415
12.0034 0.9998 -2.9983 -0.5849 0.3140 -0.7285
7.9990 -0.9999 4.0013 -0.7199 -0.2943 -0.5143
5.0061 5.0001 -2.0021 0.3502 0.3707 -0.8777

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.689
_diffrn_reflns_theta_min         4.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  29.00   1.00    1.50    --   38.00  91.00-125.48   30
  2  ω   -117.00 -14.00   1.00    1.50    --  -40.71 -37.00-180.00  103
  3  ω     14.00 117.00   1.00    1.50    --   40.71  37.00 -30.00  103
  4  ω     11.00 115.00   1.00    1.50    --   40.71  57.00  60.00  104
  5  ω      2.00  98.00   1.00    1.50    --   40.71-125.00  90.00   96
  6  ω      2.00  98.00   1.00    1.50    --   40.71-125.00 -90.00   96
  7  ω      5.00  34.00   1.00    1.50    --   42.00  87.00 162.78   29
  8  ω     11.00  45.00   1.00    1.50    --   46.00  82.00  65.15   34
  9  ω     19.00  45.00   1.00    1.50    --   54.00  82.00 141.85   26
 10  ω     20.00  46.00   1.00    1.50    --   54.00  80.00-169.94   26
 11  ω     19.00  46.00   1.00    1.50    --   54.00  81.00-117.39   27
 12  ω     19.00  45.00   1.00    1.50    --   54.00  82.00 -22.29   26
 13  ω     19.00  46.00   1.00    1.50    --   54.00  81.00 -73.56   27
 14  ω     19.00  45.00   1.00    1.50    --   54.00  82.00  14.77   26
 15  ω     32.00 145.00   1.00    1.50    --   66.00  77.00 115.24  113
 16  ω     33.00 144.00   1.00    1.50    --   66.00  76.00-109.62  111
 17  ω     33.00 144.00   1.00    1.50    --   66.00  76.00 -29.33  111
 18  ω     33.00 144.00   1.00    1.50    --   66.00  76.00  63.81  111
 19  ω     33.00 144.00   1.00    1.50    --   66.00  75.00  33.03  111
 20  ω     37.00 147.00   1.00    1.50    --   70.00  74.00 -60.87  110
 21  ω     37.00 148.00   1.00    1.50    --   70.00  75.00 145.92  111
 22  ω     37.00 148.00   1.00    1.50    --   70.00  76.00-169.69  111
 23  ω     40.00 153.00   1.00    5.00    --   74.00  77.00 -11.23  113
 24  ω     73.00 158.00   1.00    5.00    --  106.98  77.00  90.00   85
 25  ω     23.00 109.00   1.00    5.00    --  106.98 -94.00   0.00   86
 26  ω     23.00 109.00   1.00    5.00    --  106.98 -94.00-120.00   86
 27  ω     33.00 137.00   1.00    5.00    --  106.98 -61.00   0.00  104
 28  ω     73.00 158.00   1.00    5.00    --  106.98  77.00 -90.00   85
 29  ω     77.00 158.00   1.00    5.00    --  106.98  61.00 -90.00   81
 30  ω     82.00 108.00   1.00    5.00    --  106.98  61.00-180.00   26
 31  ω     73.00 150.00   1.00    5.00    --  106.98  77.00-150.00   77
 32  ω     73.00 154.00   1.00    5.00    --  106.98  77.00 120.00   81
 33  ω     77.00 103.00   1.00    5.00    --  106.98  61.00  60.00   26
 34  ω     73.00  98.00   1.00    5.00    --  106.98  77.00 150.00   25
 35  ω     30.00  57.00   1.00    5.00    --  106.98 -30.00 150.00   27
 36  ω     73.00 143.00   1.00    5.00    --  106.98  77.00  60.00   70
 37  ω     73.00 152.00   1.00    5.00    --  106.98  77.00 -60.00   79
 38  ω    105.00 156.00   1.00    5.00    --  106.98  77.00 150.00   51
 39  ω     73.00 156.00   1.00    5.00    --  106.98  77.00   0.00   83
 40  ω     46.00  71.00   1.00    5.00    --  106.98 -45.00 -90.00   25
 41  ω     38.00 117.00   1.00    5.00    --  106.98-125.00 120.00   79
 42  ω     73.00 148.00   1.00    5.00    --  106.98  77.00 -30.00   75
 43  ω     37.00 104.00   1.00    5.00    --  106.98 -94.00-180.00   67
 44  ω    104.00 157.00   1.00    5.00    --  106.98  77.00  30.00   53
 45  ω     73.00  98.00   1.00    5.00    --  106.98  77.00  30.00   25
 46  ω     23.00 101.00   1.00    5.00    --  106.98 -94.00 -60.00   78
 47  ω    106.00 158.00   1.00    5.00    --  106.98  77.00-120.00   52
 48  ω     39.00 120.00   1.00    5.00    --  106.98-125.00 -60.00   81
 49  ω     73.00  98.00   1.00    5.00    --  106.98  77.00-120.00   25
 50  ω     73.00 158.00   1.00    5.00    --  106.98  77.00-180.00   85
 51  ω     33.00 112.00   1.00    5.00    --  106.98-125.00-180.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0642334000
_diffrn_orient_matrix_UB_12      0.1263839000
_diffrn_orient_matrix_UB_13      -0.0199156000
_diffrn_orient_matrix_UB_21      0.0046270000
_diffrn_orient_matrix_UB_22      0.0403963000
_diffrn_orient_matrix_UB_23      -0.0727176000
_diffrn_orient_matrix_UB_31      -0.0600516000
_diffrn_orient_matrix_UB_32      -0.1320163000
_diffrn_orient_matrix_UB_33      -0.0414777000
_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                5460
_reflns_number_total             5804
_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.
 
 _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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_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         1.242
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.063
_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)+(0.0216P)²+2.6769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C26(H26), C28(H28), C32(H32), C27(H27), C9(H9), C30(H30),
 C8(H8), C24(H24), C5(H5), C13(H13), C15(H15), C36(H36), C18(H18), C10(H10),
 C22(H22), C23(H23), C11(H11), C34(H34), C12(H12), C35(H35), C33(H33), C21(H21),
  C29(H29), C16(H16), C17(H17)
;
_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 0.49531(2) 0.47024(2) 0.68227(2) 0.01483(4) Uani 1 1 d . . . . .
S1 S 0.62568(3) 0.54629(7) 0.73979(3) 0.02007(12) Uani 1 1 d . . . . .
P1 P 0.47394(3) 0.56877(7) 0.77416(3) 0.01484(11) Uani 1 1 d . . . . .
N1 N 0.50737(11) 0.3649(2) 0.59256(11) 0.0181(4) Uani 1 1 d . . . . .
N2 N 0.57085(12) 0.8521(3) 0.71609(11) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.38584(13) 0.3883(3) 0.62046(12) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.44107(14) 0.2961(3) 0.53974(13) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.37616(13) 0.3096(3) 0.55360(13) 0.0179(5) Uani 1 1 d . . . . .
C7 C 0.30596(14) 0.2453(3) 0.50028(13) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.30256(15) 0.1669(3) 0.43468(14) 0.0251(5) Uani 1 1 d . . . . .
H6 H 0.2564 0.1236 0.3996 0.030 Uiso 1 1 calc R . . . .
C14 C 0.63307(14) 0.7580(3) 0.75043(13) 0.0202(5) Uani 1 1 d . . . . .
C31 C 0.44846(13) 0.4163(3) 0.82514(13) 0.0182(5) Uani 1 1 d . . . . .
C20 C 0.55374(14) 0.8359(3) 0.86412(13) 0.0202(5) Uani 1 1 d . . . . .
H20 H 0.5121 0.8994 0.8334 0.024 Uiso 1 1 calc R . . . .
C19 C 0.55260(13) 0.6705(3) 0.85121(13) 0.0165(4) Uani 1 1 d . . . . .
C26 C 0.39466(13) 0.8260(3) 0.68532(13) 0.0191(5) Uani 1 1 d . . . . .
H26 H 0.4335 0.8241 0.6709 0.023 Uiso 1 1 calc R . . . .
C4 C 0.43703(15) 0.2206(3) 0.47555(14) 0.0230(5) Uani 1 1 d . . . . .
C28 C 0.27655(14) 0.9379(3) 0.67269(15) 0.0251(5) Uani 1 1 d . . . . .
H28 H 0.2365 1.0113 0.6503 0.030 Uiso 1 1 calc R . . . .
C32 C 0.43409(13) 0.2562(3) 0.80090(14) 0.0204(5) Uani 1 1 d . . . . .
H32 H 0.4373 0.2255 0.7578 0.025 Uiso 1 1 calc R . . . .
C27 C 0.33585(14) 0.9374(3) 0.65347(14) 0.0231(5) Uani 1 1 d . . . . .
H27 H 0.3362 1.0122 0.6189 0.028 Uiso 1 1 calc R . . . .
C25 C 0.39598(13) 0.7166(3) 0.73886(13) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.25021(14) 0.3344(3) 0.57877(14) 0.0212(5) Uani 1 1 d . . . . .
H9 H 0.2080 0.3432 0.5879 0.025 Uiso 1 1 calc R . . . .
C30 C 0.33667(14) 0.7199(3) 0.75897(14) 0.0215(5) Uani 1 1 d . . . . .
H30 H 0.3372 0.6485 0.7951 0.026 Uiso 1 1 calc R . . . .
C8 C 0.24232(14) 0.2599(3) 0.51468(14) 0.0212(5) Uani 1 1 d . . . . .
H8 H 0.1951 0.2190 0.4808 0.025 Uiso 1 1 calc R . . . .
C24 C 0.61578(14) 0.5770(3) 0.89791(13) 0.0204(5) Uani 1 1 d . . . . .
H24 H 0.6157 0.4656 0.8901 0.024 Uiso 1 1 calc R . . . .
C5 C 0.36516(16) 0.1550(3) 0.42309(14) 0.0272(6) Uani 1 1 d . . . . .
H5 H 0.3614 0.1034 0.3804 0.033 Uiso 1 1 calc R . . . .
C13 C 0.56957(15) 0.3583(3) 0.58246(14) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.6145 0.4042 0.6183 0.030 Uiso 1 1 calc R . . . .
C15 C 0.70559(14) 0.8261(3) 0.79434(16) 0.0277(6) Uani 1 1 d . . . . .
H15 H 0.7483 0.7597 0.8177 0.033 Uiso 1 1 calc R . . . .
C36 C 0.44515(15) 0.4590(3) 0.89141(14) 0.0228(5) Uani 1 1 d . . . . .
H36 H 0.4555 0.5652 0.9090 0.027 Uiso 1 1 calc R . . . .
C18 C 0.57957(16) 1.0135(3) 0.72569(16) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.5363 1.0783 0.7025 0.031 Uiso 1 1 calc R . . . .
C10 C 0.32094(13) 0.3980(3) 0.63109(13) 0.0186(5) Uani 1 1 d . . . . .
H10 H 0.3242 0.4480 0.6740 0.022 Uiso 1 1 calc R . . . .
C22 C 0.67904(15) 0.8145(3) 0.96774(14) 0.0253(5) Uani 1 1 d . . . . .
H22 H 0.7215 0.8628 1.0062 0.030 Uiso 1 1 calc R . . . .
C23 C 0.67841(14) 0.6490(3) 0.95569(14) 0.0241(5) Uani 1 1 d . . . . .
H23 H 0.7202 0.5859 0.9865 0.029 Uiso 1 1 calc R . . . .
C11 C 0.50430(16) 0.2165(3) 0.46656(15) 0.0288(6) Uani 1 1 d . . . . .
H11 H 0.5039 0.1678 0.4246 0.035 Uiso 1 1 calc R . . . .
C34 C 0.41147(15) 0.1852(3) 0.90509(15) 0.0280(6) Uani 1 1 d . . . . .
H34 H 0.3990 0.1080 0.9315 0.034 Uiso 1 1 calc R . . . .
C12 C 0.57010(16) 0.2846(4) 0.51981(16) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.6147 0.2819 0.5145 0.036 Uiso 1 1 calc R . . . .
C35 C 0.42651(15) 0.3438(4) 0.93064(14) 0.0280(6) Uani 1 1 d . . . . .
H35 H 0.4241 0.3729 0.9743 0.034 Uiso 1 1 calc R . . . .
C33 C 0.41504(14) 0.1418(3) 0.84033(15) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.4046 0.0354 0.8231 0.029 Uiso 1 1 calc R . . . .
C21 C 0.61648(15) 0.9084(3) 0.92254(15) 0.0258(5) Uani 1 1 d . . . . .
H21 H 0.6164 1.0193 0.9312 0.031 Uiso 1 1 calc R . . . .
C29 C 0.27685(14) 0.8291(3) 0.72539(16) 0.0259(5) Uani 1 1 d . . . . .
H29 H 0.2369 0.8292 0.7383 0.031 Uiso 1 1 calc R . . . .
C16 C 0.71251(16) 0.9919(4) 0.80236(19) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.7600 1.0390 0.8310 0.041 Uiso 1 1 calc R . . . .
C17 C 0.64797(16) 1.0885(4) 0.76728(17) 0.0315(6) Uani 1 1 d . . . . .
H17 H 0.6512 1.2010 0.7719 0.038 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 2.3651(6) . ?
Pt1 P1 2.2228(6) . ?
Pt1 N1 2.1073(19) . ?
Pt1 C1 2.048(2) . ?
S1 C14 1.754(3) . ?
P1 C31 1.827(2) . ?
P1 C19 1.820(2) . ?
P1 C25 1.828(2) . ?
N1 C3 1.374(3) . ?
N1 C13 1.326(3) . ?
N2 C14 1.343(3) . ?
N2 C18 1.342(3) . ?
C1 C2 1.424(3) . ?
C1 C10 1.386(3) . ?
C3 C2 1.426(3) . ?
C3 C4 1.401(3) . ?
C2 C7 1.410(3) . ?
C7 C6 1.441(3) . ?
C7 C8 1.409(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.353(4) . ?
C14 C15 1.407(4) . ?
C31 C32 1.388(4) . ?
C31 C36 1.406(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(3) . ?
C20 C21 1.393(4) . ?
C19 C24 1.398(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(3) . ?
C26 C25 1.394(3) . ?
C4 C5 1.430(4) . ?
C4 C11 1.411(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(4) . ?
C28 C29 1.384(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(3) . ?
C27 H27 0.9300 . ?
C25 C30 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(4) . ?
C9 C10 1.408(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(4) . ?
C8 H8 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.384(3) . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.401(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.366(4) . ?
C10 H10 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C22 C21 1.385(4) . ?
C23 H23 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.369(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C34 C33 1.381(4) . ?
C12 H12 0.9300 . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 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
P1 Pt1 S1 93.85(2) . . ?
N1 Pt1 S1 90.63(6) . . ?
N1 Pt1 P1 175.24(6) . . ?
C1 Pt1 S1 171.38(7) . . ?
C1 Pt1 P1 94.75(7) . . ?
C1 Pt1 N1 80.76(9) . . ?
C14 S1 Pt1 109.51(8) . . ?
C31 P1 Pt1 114.65(8) . . ?
C31 P1 C25 106.34(11) . . ?
C19 P1 Pt1 117.86(7) . . ?
C19 P1 C31 100.46(10) . . ?
C19 P1 C25 105.18(11) . . ?
C25 P1 Pt1 111.13(8) . . ?
C3 N1 Pt1 113.31(15) . . ?
C13 N1 Pt1 127.99(17) . . ?
C13 N1 C3 118.7(2) . . ?
C18 N2 C14 118.0(2) . . ?
C2 C1 Pt1 112.13(16) . . ?
C10 C1 Pt1 132.25(18) . . ?
C10 C1 C2 115.6(2) . . ?
N1 C3 C2 115.7(2) . . ?
N1 C3 C4 122.2(2) . . ?
C4 C3 C2 122.1(2) . . ?
C1 C2 C3 118.0(2) . . ?
C7 C2 C1 123.7(2) . . ?
C7 C2 C3 118.3(2) . . ?
C2 C7 C6 119.2(2) . . ?
C8 C7 C2 117.6(2) . . ?
C8 C7 C6 123.2(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
N2 C14 S1 120.31(19) . . ?
N2 C14 C15 121.2(2) . . ?
C15 C14 S1 118.5(2) . . ?
C32 C31 P1 121.27(18) . . ?
C32 C31 C36 118.7(2) . . ?
C36 C31 P1 120.03(19) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C19 P1 123.16(18) . . ?
C20 C19 C24 118.8(2) . . ?
C24 C19 P1 118.02(18) . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C11 117.5(2) . . ?
C11 C4 C5 124.4(2) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C25 P1 116.70(17) . . ?
C26 C25 C30 119.0(2) . . ?
C30 C25 P1 124.23(19) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N1 C13 H13 118.8 . . ?
N1 C13 C12 122.5(2) . . ?
C12 C13 H13 118.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
N2 C18 H18 117.9 . . ?
N2 C18 C17 124.2(3) . . ?
C17 C18 H18 117.9 . . ?
C1 C10 C9 121.8(2) . . ?
C1 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C4 C11 H11 120.1 . . ?
C12 C11 C4 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C14 N2 -11.5(2) . . . . ?
Pt1 S1 C14 C15 169.75(18) . . . . ?
Pt1 P1 C31 C32 -8.1(2) . . . . ?
Pt1 P1 C31 C36 170.14(17) . . . . ?
Pt1 P1 C19 C20 111.03(19) . . . . ?
Pt1 P1 C19 C24 -66.8(2) . . . . ?
Pt1 P1 C25 C26 -41.7(2) . . . . ?
Pt1 P1 C25 C30 134.56(19) . . . . ?
Pt1 N1 C3 C2 1.0(3) . . . . ?
Pt1 N1 C3 C4 179.65(19) . . . . ?
Pt1 N1 C13 C12 -179.8(2) . . . . ?
Pt1 C1 C2 C3 1.1(3) . . . . ?
Pt1 C1 C2 C7 -178.53(18) . . . . ?
Pt1 C1 C10 C9 178.43(19) . . . . ?
S1 C14 C15 C16 179.1(2) . . . . ?
P1 C31 C32 C33 179.81(19) . . . . ?
P1 C31 C36 C35 -179.5(2) . . . . ?
P1 C19 C24 C23 177.62(19) . . . . ?
P1 C25 C30 C29 -175.34(19) . . . . ?
N1 C3 C2 C1 -1.4(3) . . . . ?
N1 C3 C2 C7 178.2(2) . . . . ?
N1 C3 C4 C5 -178.9(2) . . . . ?
N1 C3 C4 C11 0.2(4) . . . . ?
N1 C13 C12 C11 0.1(4) . . . . ?
N2 C14 C15 C16 0.3(4) . . . . ?
N2 C18 C17 C16 -0.5(4) . . . . ?
C1 C2 C7 C6 -179.6(2) . . . . ?
C1 C2 C7 C8 -0.3(4) . . . . ?
C3 N1 C13 C12 0.4(4) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C3 C2 C7 C8 -179.8(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C11 C12 0.2(4) . . . . ?
C2 C1 C10 C9 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C11 178.8(2) . . . . ?
C2 C7 C6 C5 -0.5(4) . . . . ?
C2 C7 C8 C9 -0.1(4) . . . . ?
C7 C6 C5 C4 -0.3(4) . . . . ?
C6 C7 C8 C9 179.2(2) . . . . ?
C14 N2 C18 C17 1.1(4) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C31 P1 C19 C20 -123.7(2) . . . . ?
C31 P1 C19 C24 58.4(2) . . . . ?
C31 P1 C25 C26 -167.12(18) . . . . ?
C31 P1 C25 C30 9.2(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C31 C36 C35 C34 0.4(4) . . . . ?
C20 C19 C24 C23 -0.4(3) . . . . ?
C19 P1 C31 C32 -135.5(2) . . . . ?
C19 P1 C31 C36 42.7(2) . . . . ?
C19 P1 C25 C26 86.88(19) . . . . ?
C19 P1 C25 C30 -96.8(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C19 C24 C23 C22 0.0(4) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C4 C3 C2 C1 179.9(2) . . . . ?
C4 C3 C2 C7 -0.5(4) . . . . ?
C4 C11 C12 C13 -0.3(4) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
C27 C26 C25 P1 177.31(19) . . . . ?
C27 C26 C25 C30 0.8(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C25 P1 C31 C32 115.1(2) . . . . ?
C25 P1 C31 C36 -66.6(2) . . . . ?
C25 P1 C19 C20 -13.4(2) . . . . ?
C25 P1 C19 C24 168.70(18) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C25 C30 C29 C28 -1.3(4) . . . . ?
C8 C7 C6 C5 -179.8(2) . . . . ?
C8 C9 C10 C1 -0.1(4) . . . . ?
C5 C4 C11 C12 179.3(3) . . . . ?
C13 N1 C3 C2 -179.2(2) . . . . ?
C13 N1 C3 C4 -0.5(4) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
C18 N2 C14 S1 -179.67(19) . . . . ?
C18 N2 C14 C15 -0.9(4) . . . . ?
C10 C1 C2 C3 180.0(2) . . . . ?
C10 C1 C2 C7 0.4(3) . . . . ?
C10 C9 C8 C7 0.2(4) . . . . ?
C23 C22 C21 C20 -1.3(4) . . . . ?
C11 C4 C5 C6 -178.4(3) . . . . ?
C35 C34 C33 C32 0.4(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C21 C20 C19 P1 -177.96(19) . . . . ?
C21 C20 C19 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C29 C28 C27 C26 1.5(4) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_date_sample_data_collection 2016-11-11
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.902
