# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_MCR106_auto
_database_code_depnum_ccdc_archive 'CCDC 2407880'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C25 H26 Cl N2 O2 P Pt S'
_chemical_formula_sum            'C25 H26 Cl N2 O2 P Pt S'
_chemical_formula_weight         680.07
_chemical_oxdiff_formula         C30H30N3O2PPtS
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.69560(14)
_cell_length_b                   11.01772(16)
_cell_length_c                   12.69262(16)
_cell_angle_alpha                68.3323(13)
_cell_angle_beta                 85.0689(11)
_cell_angle_gamma                81.4341(12)
_cell_volume                     1245.30(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28789
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.0670
_cell_measurement_theta_min      3.7290
_exptl_absorpt_coefficient_mu    13.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8135
_exptl_crystal_description       irregular
_exptl_crystal_F_000             658.7545
_exptl_crystal_recrystallization_method DCM/Ether
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35228
_diffrn_reflns_theta_full        72.3617
_diffrn_reflns_theta_max         72.36
_diffrn_reflns_theta_min         3.75
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9608
_diffrn_measured_fraction_theta_max 0.9608
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 109.00   0.50    0.17    --   97.33-111.00 150.00  172
  2  ω     51.00  76.00   0.50    0.17    --   97.33-111.00  60.00   50
  3  ω     82.00 107.00   0.50    0.17    --   97.33-111.00  60.00   50
  4  ω     64.00  97.00   0.50    0.17    --   97.33-111.00  90.00   66
  5  ω     66.00 109.00   0.50    0.17    --   97.33-111.00   0.00   86
  6  ω     53.00 108.00   0.50    0.17    --   97.33-111.00 -60.00  110
  7  ω     57.00 106.00   0.50    0.17    --   97.33 -95.00-180.00   98
  8  ω     18.00  84.00   0.50    0.10    --   47.23 -99.00-120.00  132
  9  ω     34.00  59.00   0.50    0.17    --   97.33-111.00   0.00   50
 10  ω     36.00  97.00   0.50    0.17    --   97.33 -95.00 150.00  122
 11  ω     30.00 103.00   0.50    0.17    --   97.33 -95.00 -60.00  146
 12  ω    -32.00  37.00   0.50    0.10    --   47.23 -35.00-137.00  138
 13  ω     25.00  50.00   0.50    0.17    --   97.33 -45.00 -30.00   50
 14  ω     22.00  48.00   0.50    0.17    --   97.33 -45.00  60.00   52
 15  ω     23.00  48.00   0.50    0.17    --   97.33 -45.00   0.00   50
 16  ω     35.00  68.00   0.50    0.17    --   97.33 -61.00-120.00   66
 17  ω     29.00  71.00   0.50    0.17    --   97.33 -61.00-180.00   84
 18  ω     24.00  50.00   0.50    0.17    --   97.33 -45.00-150.00   52
 19  ω     75.00 127.00   0.50    0.17    --   97.33 178.00 150.00  104
 20  ω    127.00 152.00   0.50    0.17    --   97.33  35.00  19.00   50
 21  ω     38.00  64.00   0.50    0.10    --   62.00  76.00 -55.31   52
 22  ω     31.00  64.00   0.50    0.10    --   58.00  77.00 -77.65   66
 23  ω     38.00  73.00   0.50    0.10    --   62.00  76.00-136.25   70
 24  ω    113.00 138.00   0.50    0.10    --   62.00  76.00-136.25   50
 25  ω     95.00 122.00   0.50    0.10    --   62.00  76.00 -55.31   54
 26  ω     33.00  78.00   0.50    0.10    --   58.00  77.00   7.69   90
 27  ω     35.00  61.00   0.50    0.10    --   54.00  75.00 -15.17   52
 28  ω     35.00  67.00   0.50    0.10    --   62.00  77.00  34.03   64
 29  ω     84.00 155.00   0.50    0.17    --   97.33  61.00-180.00  142
 30  ω     84.00 110.00   0.50    0.17    --   97.33  35.00  19.00   52
 31  ω     32.00  68.00   0.50    0.10    --   58.00  75.00  72.73   72
 32  ω     41.00  68.00   0.50    0.10    --   66.00  76.00 161.94   54
 33  ω     34.00  65.00   0.50    0.10    --   58.00  77.00 137.61   62
 34  ω     14.00  39.00   0.50    0.10    --   46.00  89.00 112.32   50
 35  ω    -64.00 -36.00   0.50    0.10    --   14.00 166.00 112.80   56
 36  ω     17.00  42.00   0.50    0.10    --   50.00  90.00 155.50   50
 37  ω     17.00  43.00   0.50    0.10    --   50.00  90.00  81.29   52
 38  ω     13.00  38.00   0.50    0.10    --   46.00  90.00  -1.61   50
 39  ω     16.00  41.00   0.50    0.10    --   50.00  92.00-111.14   50
 40  ω    -11.00  26.00   0.50    0.10    --   22.00  97.00-116.84   74
 41  ω     27.00  54.00   0.50    0.10    --   47.23  77.00-150.00   54
 42  ω     93.00 122.00   0.50    0.10    --   47.23  77.00-150.00   58
 43  ω     30.00  64.00   0.50    0.10    --   47.23  35.00  19.00   68
 44  ω     69.00 126.00   0.50    0.10    --   47.23  35.00  19.00  114
 45  ω    -40.00 -10.00   0.50    0.17    --  -90.25  35.00  19.00   60
 46  ω   -105.00 -77.00   0.50    0.17    --  -90.25  77.00 -60.00   56
 47  ω    -85.00 -26.00   0.50    0.17    --  -90.25  77.00   0.00  118
 48  ω    -20.00  29.00   0.50    0.10    --  -47.23  35.00  19.00   98
 49  ω    -45.00 -15.00   0.50    0.17    --  -90.25  77.00 -60.00   60
 50  ω    -71.00 -17.00   0.50    0.17    --  -90.25  61.00-150.00  108
 51  ω   -114.00 -88.00   0.50    0.17    --  -90.25 -35.00-137.00   52
 52  ω    -73.00 -39.00   0.50    0.10    --  -66.00 -77.00-163.52   68
 53  ω    -72.00 -47.00   0.50    0.17    --  -74.00 -77.00  44.05   50
 54  ω    -78.00 -52.00   0.50    0.17    --  -78.00 -77.00  83.97   52
 55  ω    -70.00 -36.00   0.50    0.10    --  -62.00 -77.00 142.35   68
 56  ω    -83.00 -51.00   0.50    0.17    --  -78.00 -77.00 168.71   64
 57  ω   -161.00 -63.00   0.50    0.17    --  -90.25 -77.00  30.00  196
 58  ω   -164.00-138.00   0.50    0.17    --  -90.25 -77.00  47.78   52
 59  ω    -93.00 -68.00   0.50    0.17    --  -90.25 -77.00 120.00   50
 60  ω    -93.00 -64.00   0.50    0.17    --  -90.25 -77.00   0.00   58
 61  ω   -165.00 -67.00   0.50    0.17    --  -90.25 -77.00 -34.57  196
 62  ω   -166.00 -63.00   0.50    0.17    --  -90.25 -77.00 -90.00  206
 63  ω    -88.00 -63.00   0.50    0.17    --  -90.25 -77.00-150.00   50
 64  ω    -96.00 -63.00   0.50    0.17    --  -90.25 -77.00-180.00   66
 65  ω   -140.00-111.00   0.50    0.17    --  -90.25 -77.00-180.00   58
 66  ω   -119.00 -63.00   0.50    0.17    --  -90.25 -77.00-120.00  112
 67  ω   -146.00-110.00   0.50    0.17    --  -90.25 -77.00   0.00   72
 68  ω   -152.00 -64.00   0.50    0.17    --  -90.25 -76.00 -75.54  176
 69  ω   -115.00 -64.00   0.50    0.17    --  -90.25 -77.00  60.00  102
 70  ω   -152.00 -66.00   0.50    0.17    --  -90.25 -76.00 140.40  172
 71  ω   -148.00-122.00   0.50    0.17    --  -90.25 -77.00 120.00   52
 72  ω    -96.00 -60.00   0.50    0.17    --  -86.00 -75.00 140.26   72
 73  ω   -125.00 -63.00   0.50    0.17    --  -90.25 -77.00  47.78  124
 74  ω   -126.00-100.00   0.50    0.17    --  -90.25 -75.00 -30.88   52
 75  ω   -132.00 -65.00   0.50    0.17    --  -90.25 -75.00 -54.68  134
 76  ω    -70.00 -44.00   0.50    0.10    --  -70.00 -74.00-102.85   52
 77  ω    -89.00 -64.00   0.50    0.17    --  -90.25 -75.00 -30.88   50
 78  ω    -89.00 -64.00   0.50    0.17    --  -90.25 -74.00 -16.68   50
 79  ω    -71.00 -45.00   0.50    0.10    --  -70.00 -73.00  90.05   52
 80  ω    -66.00 -41.00   0.50    0.10    --  -66.00 -72.00  49.47   50
 81  ω   -163.00 -64.00   0.50    0.17    --  -90.25 -74.00 126.09  198
 82  ω   -163.00-110.00   0.50    0.17    --  -90.25 -73.00  92.69  106
 83  ω   -103.00 -66.00   0.50    0.17    --  -90.25 -73.00  92.69   74
 84  ω    -85.00 -58.00   0.50    0.17    --  -82.00 -70.00 136.09   54
 85  ω    -86.00 -58.00   0.50    0.17    --  -82.00 -69.00 147.63   56
 86  ω   -148.00 -69.00   0.50    0.17    --  -90.25 -74.00  78.45  158
 87  ω    -85.00 -59.00   0.50    0.17    --  -82.00 -70.00  -0.38   52
 88  ω    -74.00 -49.00   0.50    0.17    --  -74.00 -72.00 -30.82   50
 89  ω    -82.00 -54.00   0.50    0.17    --  -78.00 -69.00 -52.62   56
 90  ω    -78.00 -49.00   0.50    0.10    --  -70.00 -66.00-137.16   58
 91  ω    -91.00 -54.00   0.50    0.17    --  -78.00 -69.00-146.60   74
 92  ω   -101.00 -67.00   0.50    0.17    --  -90.25 -68.00-173.00   68
 93  ω   -164.00-108.00   0.50    0.17    --  -90.25 -68.00-173.00  112
 94  ω   -139.00-113.00   0.50    0.17    --  -78.00 -65.00 -84.09   52
 95  ω    -89.00 -56.00   0.50    0.17    --  -78.00 -64.00-173.10   66
 96  ω    -75.00 -28.00   0.50    0.10    --  -47.23 -35.00-137.00   94
 97  ω    -81.00 -56.00   0.50    0.17    --  -78.00 -65.00 -84.09   50
 98  ω   -124.00 -87.00   0.50    0.10    --  -47.23 -35.00-137.00   74
 99  ω   -169.00-123.00   0.50    0.17    --  -90.25 -35.00-137.00   92
100  ω   -163.00 -70.00   0.50    0.17    --  -90.25 -65.00   2.50  186
101  ω   -158.00 -73.00   0.50    0.17    --  -90.25 -65.00 152.87  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1538512000
_diffrn_orient_matrix_UB_12      0.0376231000
_diffrn_orient_matrix_UB_13      0.0296771000
_diffrn_orient_matrix_UB_21      0.0205406000
_diffrn_orient_matrix_UB_22      0.1467472000
_diffrn_orient_matrix_UB_23      -0.0505306000
_diffrn_orient_matrix_UB_31      -0.0419167000
_diffrn_orient_matrix_UB_32      0.0074662000
_diffrn_orient_matrix_UB_33      -0.1168009000
_diffrn_oxdiff_digest_frames     
;
01a645f827a6df2326e74fb2d832d4d6c6001353815
;
_diffrn_oxdiff_digest_hkl        
;
01825ba31f364a82bdb7d49b58b8ada06e2823
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4546
_reflns_number_total             4735
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_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         0.5831
_refine_diff_density_min         -1.0497
_refine_diff_density_rms         0.1075
_refine_ls_d_res_high            0.8090
_refine_ls_d_res_low             11.7891
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.0494
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+1.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0432
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C22(H22), C23(H23), C24(H24), C36(H36), C33(H33),
 C32(H32), C35(H35), C34(H34), N2(H2), C15(H15), C16(H16), C13(H13), C12(H12),
 C14(H14)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.118614(10) 0.227312(9) 0.153042(8) 0.01158(4) Uani 1.000000 .
S1 S -0.00127(6) 0.38513(6) 0.21511(5) 0.01344(12) Uani 1.000000 .
Cl1 Cl 0.19204(7) 0.05906(6) 0.08397(6) 0.02150(14) Uani 1.000000 .
P1 P 0.27982(6) 0.13983(6) 0.28431(5) 0.01177(13) Uani 1.000000 .
C21 C 0.2681(3) 0.2200(2) 0.3879(2) 0.0128(5) Uani 1.000000 .
C25 C 0.2618(3) 0.4192(3) 0.4269(2) 0.0201(6) Uani 1.000000 .
H25 H 0.2630(3) 0.5117(3) 0.4007(2) 0.0241(7) Uiso 1.000000 R
C26 C 0.2678(3) 0.3566(3) 0.3492(2) 0.0163(5) Uani 1.000000 .
H26 H 0.2718(3) 0.4064(3) 0.2702(2) 0.0195(6) Uiso 1.000000 R
C22 C 0.2619(3) 0.1484(3) 0.5042(2) 0.0151(5) Uani 1.000000 .
H22 H 0.2628(3) 0.0556(3) 0.5309(2) 0.0182(6) Uiso 1.000000 R
C23 C 0.2544(3) 0.2123(3) 0.5814(2) 0.0187(6) Uani 1.000000 .
H23 H 0.2495(3) 0.1632(3) 0.6605(2) 0.0225(7) Uiso 1.000000 R
C24 C 0.2542(3) 0.3476(3) 0.5426(2) 0.0201(6) Uani 1.000000 .
H24 H 0.2487(3) 0.3913(3) 0.5951(2) 0.0241(7) Uiso 1.000000 R
C31 C 0.2611(3) -0.0312(2) 0.3689(2) 0.0133(5) Uani 1.000000 .
C36 C 0.1275(3) -0.0641(3) 0.4079(2) 0.0167(5) Uani 1.000000 .
H36 H 0.0486(3) 0.0007(3) 0.3849(2) 0.0201(7) Uiso 1.000000 R
C33 C 0.3572(3) -0.2560(3) 0.4708(2) 0.0199(6) Uani 1.000000 .
H33 H 0.4355(3) -0.3220(3) 0.4912(2) 0.0238(7) Uiso 1.000000 R
C32 C 0.3754(3) -0.1283(3) 0.4003(2) 0.0169(5) Uani 1.000000 .
H32 H 0.4665(3) -0.1070(3) 0.3732(2) 0.0202(7) Uiso 1.000000 R
C1 C -0.1088(3) 0.4068(2) 0.1068(2) 0.0130(5) Uani 1.000000 .
C35 C 0.1097(3) -0.1913(3) 0.4801(2) 0.0189(6) Uani 1.000000 .
H35 H 0.0190(3) -0.2129(3) 0.5080(2) 0.0227(7) Uiso 1.000000 R
C34 C 0.2248(3) -0.2869(3) 0.5114(2) 0.0189(6) Uani 1.000000 .
H34 H 0.2126(3) -0.3739(3) 0.5609(2) 0.0227(7) Uiso 1.000000 R
O1 O -0.23233(19) 0.39393(18) -0.07801(16) 0.0179(4) Uani 1.000000 .
O2 O -0.2381(2) 0.56616(19) 0.22586(17) 0.0231(4) Uani 1.000000 .
N1 N -0.0535(2) 0.3317(2) 0.04715(18) 0.0133(4) Uani 1.000000 .
N2 N -0.2310(2) 0.4861(2) 0.08361(19) 0.0150(4) Uani 1.000000 .
H2 H -0.2755(2) 0.4896(2) 0.02476(19) 0.0180(5) Uiso 1.000000 R
C2 C -0.1181(3) 0.3306(2) -0.0467(2) 0.0138(5) Uani 1.000000 .
C3 C -0.0384(3) 0.2450(3) -0.1057(2) 0.0170(5) Uani 1.000000 .
H3a H 0.0619(3) 0.2546(3) -0.1089(2) 0.0204(7) Uiso 1.000000 R
H3b H -0.0492(3) 0.1520(3) -0.0602(2) 0.0204(7) Uiso 1.000000 R
C5 C -0.2934(3) 0.5637(2) 0.1456(2) 0.0162(5) Uani 1.000000 .
C11 C 0.4640(3) 0.1371(2) 0.2381(2) 0.0140(5) Uani 1.000000 .
C6 C -0.4312(3) 0.6405(3) 0.1001(3) 0.0249(6) Uani 1.000000 .
H6a H -0.4186(3) 0.6921(3) 0.0182(3) 0.0299(8) Uiso 1.000000 R
H6b H -0.4987(3) 0.5782(3) 0.1081(3) 0.0299(8) Uiso 1.000000 R
C15 C 0.7011(3) 0.1640(3) 0.2623(2) 0.0204(6) Uani 1.000000 .
H15 H 0.7650(3) 0.1939(3) 0.2970(2) 0.0245(7) Uiso 1.000000 R
C16 C 0.5588(3) 0.1797(3) 0.2894(2) 0.0165(5) Uani 1.000000 .
H16 H 0.5262(3) 0.2197(3) 0.3432(2) 0.0198(6) Uiso 1.000000 R
C4 C -0.0842(3) 0.2761(3) -0.2251(2) 0.0229(6) Uani 1.000000 .
H4a H -0.066(2) 0.3656(8) -0.2728(5) 0.0344(9) Uiso 1.000000 GR
H4b H -0.0316(15) 0.2132(13) -0.2563(7) 0.0344(9) Uiso 1.000000 GR
H4c H -0.1841(5) 0.270(2) -0.2234(3) 0.0344(9) Uiso 1.000000 GR
C13 C 0.6561(3) 0.0650(3) 0.1317(2) 0.0205(6) Uani 1.000000 .
H13 H 0.6892(3) 0.0266(3) 0.0770(2) 0.0246(7) Uiso 1.000000 R
C12 C 0.5143(3) 0.0808(3) 0.1579(2) 0.0188(6) Uani 1.000000 .
H12 H 0.4508(3) 0.0532(3) 0.1210(2) 0.0225(7) Uiso 1.000000 R
C14 C 0.7495(3) 0.1050(3) 0.1850(2) 0.0205(6) Uani 1.000000 .
H14 H 0.8468(3) 0.0918(3) 0.1684(2) 0.0246(7) Uiso 1.000000 R
C7 C -0.4907(3) 0.7330(3) 0.1605(3) 0.0341(8) Uani 1.000000 .
H7a H -0.5798(13) 0.7807(18) 0.1276(14) 0.0512(12) Uiso 1.000000 GR
H7b H -0.506(2) 0.6823(4) 0.2412(5) 0.0512(12) Uiso 1.000000 GR
H7c H -0.4252(12) 0.7960(16) 0.1517(18) 0.0512(12) Uiso 1.000000 GR


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 2.2906(6) . ?
Pt1 Cl1 2.3263(6) . ?
Pt1 P1 2.2273(7) . ?
Pt1 N1 2.142(2) . ?
S1 C1 1.722(3) . ?
P1 C21 1.823(3) . ?
P1 C31 1.819(3) . ?
P1 C11 1.830(3) . ?
C21 C26 1.400(4) . ?
C21 C22 1.393(4) . ?
C25 C26 1.390(4) . ?
C25 C24 1.388(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.386(4) . ?
C31 C36 1.396(4) . ?
C31 C32 1.393(4) . ?
C36 C35 1.390(4) . ?
C33 C32 1.389(4) . ?
C33 C34 1.384(4) . ?
C1 N1 1.344(3) . ?
C1 N2 1.347(3) . ?
C35 C34 1.389(4) . ?
O1 C2 1.230(3) . ?
O2 C5 1.203(3) . ?
N1 C2 1.398(3) . ?
N2 C5 1.406(3) . ?
C2 C3 1.501(4) . ?
C3 C4 1.515(4) . ?
C5 C6 1.507(4) . ?
C11 C16 1.396(4) . ?
C11 C12 1.396(4) . ?
C6 C7 1.512(4) . ?
C15 C16 1.395(4) . ?
C15 C14 1.381(4) . ?
C13 C12 1.387(4) . ?
C13 C14 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 S1 167.50(2) . . ?
P1 Pt1 S1 99.93(2) . . ?
P1 Pt1 Cl1 89.33(2) . . ?
N1 Pt1 S1 69.20(6) . . ?
N1 Pt1 Cl1 101.20(6) . . ?
N1 Pt1 P1 169.02(6) . . ?
C1 S1 Pt1 82.52(9) . . ?
C21 P1 Pt1 113.50(8) . . ?
C31 P1 Pt1 111.50(9) . . ?
C31 P1 C21 104.29(12) . . ?
C11 P1 Pt1 118.52(9) . . ?
C11 P1 C21 103.25(12) . . ?
C11 P1 C31 104.40(11) . . ?
C26 C21 P1 118.9(2) . . ?
C22 C21 P1 121.65(19) . . ?
C22 C21 C26 119.5(2) . . ?
C24 C25 C26 120.6(2) . . ?
C25 C26 C21 119.7(3) . . ?
C23 C22 C21 120.3(2) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 119.9(3) . . ?
C36 C31 P1 118.39(19) . . ?
C32 C31 P1 122.30(19) . . ?
C32 C31 C36 119.2(2) . . ?
C35 C36 C31 120.2(2) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C32 C31 120.5(2) . . ?
N1 C1 S1 109.94(19) . . ?
N2 C1 S1 126.1(2) . . ?
N2 C1 N1 123.9(2) . . ?
C34 C35 C36 119.9(2) . . ?
C35 C34 C33 120.2(2) . . ?
C1 N1 Pt1 97.91(16) . . ?
C2 N1 Pt1 139.37(17) . . ?
C2 N1 C1 122.4(2) . . ?
C5 N2 C1 125.5(2) . . ?
N1 C2 O1 122.5(2) . . ?
C3 C2 O1 122.4(2) . . ?
C3 C2 N1 115.0(2) . . ?
C4 C3 C2 114.2(2) . . ?
N2 C5 O2 121.3(2) . . ?
C6 C5 O2 125.5(2) . . ?
C6 C5 N2 113.2(2) . . ?
C16 C11 P1 120.9(2) . . ?
C12 C11 P1 120.2(2) . . ?
C12 C11 C16 118.7(2) . . ?
C7 C6 C5 112.7(3) . . ?
C14 C15 C16 120.2(3) . . ?
C15 C16 C11 120.4(2) . . ?
C14 C13 C12 120.2(3) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C14 C15 119.9(2) . . ?


_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 1.804
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_MCR4
_database_code_depnum_ccdc_archive 'CCDC 2407884'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C7 H12 N2 O2 S'
_chemical_formula_sum            'C7 H12 N2 O2 S'
_chemical_formula_weight         188.25
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         C7H12N2O2S
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   5.17400(10)
_cell_length_b                   9.3578(2)
_cell_length_c                   19.0340(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     921.57(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.8700
_cell_measurement_theta_min      4.6250
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3567
_exptl_crystal_description       needle
_exptl_crystal_F_000             402.4958
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5339
_diffrn_reflns_theta_full        74.0798
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         4.65
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9513
_diffrn_measured_fraction_theta_max 0.9513
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  18.00   0.50    0.10    --   46.98 -27.00 154.00  100
  2  ω    -77.00 -22.00   0.50    1.00    --  -90.25  96.00 111.00  110
  3  ω   -151.00-124.00   0.50    1.00    --  -90.25 -27.00 154.00   54
  4  ω    -95.00 -70.00   0.50    1.00    --  -90.25 -27.00 154.00   50
  5  ω    -81.00 -56.00   0.50    1.00    --  -90.25 136.00 179.00   50
  6  ω   -126.00 -92.00   0.50    1.00    --  -90.25 -96.00   2.00   68
  7  ω     92.00 118.00   0.50    1.00    --  100.91-136.00 115.00   52
  8  ω   -121.00 -78.00   0.50    0.10    --  -46.98-125.00 -90.00   86
  9  ω   -108.00 -73.00   0.50    0.10    --  -46.98-125.00  60.00   70
 10  ω   -117.00 -73.00   0.50    0.10    --  -46.98-125.00  90.00   88
 11  ω     27.00  58.00   0.50    0.10    --   46.98  57.00   0.00   62
 12  ω     60.00  85.00   0.50    0.10    --   46.98-134.00 -66.00   50
 13  ω    -44.00 -18.00   0.50    1.00    --  -90.25  45.00  90.00   52
 14  ω    -70.00 -34.00   0.50    1.00    --  -90.25  61.00 120.00   72
 15  ω     22.00  51.00   0.50    1.00    --  100.91 -95.00   0.00   58
 16  ω     29.00  70.00   0.50    1.00    --  100.91 -61.00   0.00   82
 17  ω     80.00 105.00   0.50    1.00    --  100.91 -77.00-150.00   50
 18  ω     25.00  70.00   0.50    1.00    --  100.91 -77.00-150.00   90
 19  ω     69.00 106.00   0.50    1.00    --  100.91 -95.00   0.00   74
 20  ω     35.00  71.00   0.50    1.00    --  100.91 -61.00 -90.00   72
 21  ω     37.00  66.00   0.50    1.00    --  100.91 -61.00  30.00   58
 22  ω     86.00 178.00   0.50    1.00    --  100.91  30.00 -90.00  184
 23  ω     32.00  67.00   0.50    1.00    --  100.91 -61.00 150.00   70
 24  ω     26.00  51.00   0.50    1.00    --  100.91 -45.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1500651000
_diffrn_orient_matrix_UB_12      -0.0326121000
_diffrn_orient_matrix_UB_13      -0.0680809000
_diffrn_orient_matrix_UB_21      0.2348688000
_diffrn_orient_matrix_UB_22      -0.0479843000
_diffrn_orient_matrix_UB_23      0.0437672000
_diffrn_orient_matrix_UB_31      -0.1048302000
_diffrn_orient_matrix_UB_32      -0.1540439000
_diffrn_orient_matrix_UB_33      0.0007918000
_diffrn_oxdiff_digest_frames     
;
010dc71c6eca1f6cf303a765b72817c85000092ec23
;
_diffrn_oxdiff_digest_hkl        
;
01411440aa7bf289207297eb3550fb37eb53ee
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.933
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              22
_reflns_limit_l_min              -23
_reflns_number_gt                1681
_reflns_number_total             1799
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.3904
_refine_diff_density_min         -0.1990
_refine_diff_density_rms         0.0522
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.004(19)
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             9.5170
_refine_ls_goodness_of_fit_ref   1.0297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.0297
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0788
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.42354(10) 0.56187(6) 0.78996(2) 0.02356(14) Uani 1.000000 .
O1 O 0.8804(3) 0.53085(15) 0.58493(7) 0.0206(3) Uani 1.000000 .
O2 O 0.1275(3) 0.76220(14) 0.69525(7) 0.0193(3) Uani 1.000000 .
N1 N 0.7602(3) 0.47182(16) 0.69722(9) 0.0182(3) Uani 1.000000 .
H1 H 0.7998(3) 0.41489(16) 0.73102(9) 0.0218(4) Uiso 1.000000 R
N2 N 0.4994(3) 0.65333(17) 0.65643(9) 0.0186(4) Uani 1.000000 .
H2 H 0.6035(3) 0.65128(17) 0.62123(9) 0.0223(4) Uiso 1.000000 R
C2 C 0.9042(4) 0.4545(2) 0.63675(10) 0.0176(4) Uani 1.000000 .
C5 C 0.2875(4) 0.7447(2) 0.65000(10) 0.0168(4) Uani 1.000000 .
C6 C 0.2766(4) 0.8165(2) 0.57872(10) 0.0205(4) Uani 1.000000 .
H6a H 0.4393(4) 0.8648(2) 0.56992(10) 0.0246(5) Uiso 1.000000 R
H6b H 0.2539(4) 0.7443(2) 0.54267(10) 0.0246(5) Uiso 1.000000 R
C3 C 1.0904(4) 0.3310(2) 0.64106(11) 0.0202(4) Uani 1.000000 .
H3a H 1.2027(4) 0.3447(2) 0.68130(11) 0.0242(5) Uiso 1.000000 R
H3b H 0.9934(4) 0.2436(2) 0.64862(11) 0.0242(5) Uiso 1.000000 R
C1 C 0.5624(4) 0.5665(2) 0.71181(10) 0.0178(4) Uani 1.000000 .
C4 C 1.2562(5) 0.3138(2) 0.57543(11) 0.0237(4) Uani 1.000000 .
H4a H 1.1466(5) 0.2985(18) 0.53544(17) 0.0355(7) Uiso 1.000000 GR
H4b H 1.357(2) 0.3988(7) 0.5684(5) 0.0355(7) Uiso 1.000000 GR
H4c H 1.369(2) 0.2334(11) 0.5811(4) 0.0355(7) Uiso 1.000000 GR
C7 C 0.0582(4) 0.9235(2) 0.57408(11) 0.0235(4) Uani 1.000000 .
H7a H 0.058(2) 0.9671(13) 0.5284(3) 0.0352(7) Uiso 1.000000 GR
H7b H -0.1035(5) 0.8756(4) 0.5816(8) 0.0352(7) Uiso 1.000000 GR
H7c H 0.0813(17) 0.9959(10) 0.6093(6) 0.0352(7) Uiso 1.000000 GR


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
S1 C1 1.652(2) . ?
O1 C2 1.224(2) . ?
O2 C5 1.205(2) . ?
N1 H1 0.8600 . ?
N1 C2 1.380(3) . ?
N1 C1 1.382(3) . ?
N2 H2 0.8600 . ?
N2 C5 1.396(3) . ?
N2 C1 1.370(3) . ?
C2 C3 1.507(3) . ?
C5 C6 1.515(3) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C7 1.513(3) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.524(3) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 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
C2 N1 H1 115.01(11) . . ?
C1 N1 H1 115.01(11) . . ?
C1 N1 C2 129.97(17) . . ?
C5 N2 H2 115.93(11) . . ?
C1 N2 H2 115.93(11) . . ?
C1 N2 C5 128.14(17) . . ?
N1 C2 O1 123.32(18) . . ?
C3 C2 O1 123.76(18) . . ?
C3 C2 N1 112.92(16) . . ?
N2 C5 O2 124.03(18) . . ?
C6 C5 O2 123.66(18) . . ?
C6 C5 N2 112.28(17) . . ?
H6a C6 C5 109.23(11) . . ?
H6b C6 C5 109.23(10) . . ?
H6b C6 H6a 107.9 . . ?
C7 C6 C5 111.93(17) . . ?
C7 C6 H6a 109.23(12) . . ?
C7 C6 H6b 109.23(11) . . ?
H3a C3 C2 108.91(11) . . ?
H3b C3 C2 108.91(11) . . ?
H3b C3 H3a 107.7 . . ?
C4 C3 C2 113.31(17) . . ?
C4 C3 H3a 108.91(12) . . ?
C4 C3 H3b 108.91(11) . . ?
N1 C1 S1 119.10(14) . . ?
N2 C1 S1 127.19(15) . . ?
N2 C1 N1 113.68(17) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H7a C7 C6 109.5 . . ?
H7b C7 C6 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C6 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?


_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 1.813
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_MCR105_auto
_database_code_depnum_ccdc_archive 'CCDC 2407883'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2025-02-12 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2025-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C25 H26 Cl N2 O2 P Pd S'
_chemical_formula_sum            'C25 H26 Cl N2 O2 P Pd S'
_chemical_formula_weight         591.41
_chemical_oxdiff_formula         C30H30N3O2PPdS
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.70784(19)
_cell_length_b                   10.9768(3)
_cell_length_c                   12.7313(3)
_cell_angle_alpha                68.297(2)
_cell_angle_beta                 85.0358(17)
_cell_angle_gamma                81.1443(18)
_cell_volume                     1244.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22163
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0060
_cell_measurement_theta_min      3.7320
_exptl_absorpt_coefficient_mu    8.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.5777
_exptl_crystal_description       irregular
_exptl_crystal_F_000             603.7182
_exptl_crystal_recrystallization_method DCM/Ether
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33325
_diffrn_reflns_theta_full        72.1346
_diffrn_reflns_theta_max         72.13
_diffrn_reflns_theta_min         3.74
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9653
_diffrn_measured_fraction_theta_max 0.9653
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   8.00   0.50    0.15    --  -46.98  94.00  80.00  174
  2  ω     -2.00  66.00   0.50    0.15    --   46.98 -94.00 -30.00  136
  3  ω    -72.00 -45.00   0.50    0.59    --  -90.25  94.00  80.00   54
  4  ω   -150.00-125.00   0.50    0.59    --  -90.25 -94.00 -30.00   50
  5  ω     63.00  99.00   0.50    0.59    --   97.33 -94.00 -30.00   72
  6  ω    105.00 175.00   0.50    0.59    --   97.33  94.00  80.00  140
  7  ω    -16.00   9.00   0.50    0.15    --   22.00 102.00  60.81   50
  8  ω     15.00  40.00   0.50    0.15    --   46.00  89.00  -6.13   50
  9  ω     14.00  39.00   0.50    0.15    --   46.00  89.00-124.93   50
 10  ω     14.00  39.00   0.50    0.15    --   46.00  89.00 108.45   50
 11  ω    -68.00 -26.00   0.50    0.15    --  -46.98 -57.00 -30.00   84
 12  ω   -119.00 -61.00   0.50    0.15    --  -46.98 -57.00  60.00  116
 13  ω    -53.00 -26.00   0.50    0.15    --  -46.98 -57.00  60.00   54
 14  ω   -120.00 -82.00   0.50    0.15    --  -46.98 -57.00 -30.00   76
 15  ω     83.00 124.00   0.50    0.15    --   46.98  38.00-180.00   82
 16  ω     85.00 114.00   0.50    0.15    --   46.98  38.00  60.00   58
 17  ω     28.00  72.00   0.50    0.15    --   46.98  38.00 -90.00   88
 18  ω     88.00 119.00   0.50    0.15    --   46.98  38.00 -90.00   62
 19  ω     28.00  75.00   0.50    0.15    --   46.98  38.00-180.00   94
 20  ω     28.00  75.00   0.50    0.15    --   46.98  38.00  60.00   94
 21  ω     17.00  42.00   0.50    0.15    --   50.00  90.00  53.64   50
 22  ω     17.00  42.00   0.50    0.15    --   50.00  90.00 -27.95   50
 23  ω     16.00  41.00   0.50    0.15    --   50.00  92.00 157.60   50
 24  ω     16.00  41.00   0.50    0.15    --   50.00  92.00-149.58   50
 25  ω     32.00  61.00   0.50    0.15    --   54.00  77.00  95.57   58
 26  ω     88.00 114.00   0.50    0.15    --   54.00  77.00  95.57   52
 27  ω     33.00  59.00   0.50    0.15    --   58.00  77.00 -79.38   52
 28  ω    -72.00 -35.00   0.50    0.15    --  -62.00 -77.00 118.81   74
 29  ω     36.00  62.00   0.50    0.15    --   62.00  74.00-155.31   52
 30  ω    -68.00 -42.00   0.50    0.15    --  -66.00 -73.00  10.02   52
 31  ω    -68.00 -42.00   0.50    0.15    --  -66.00 -74.00 -72.29   52
 32  ω    -65.00 -40.00   0.50    0.15    --  -66.00 -76.00  42.30   50
 33  ω   -145.00 -98.00   0.50    0.15    --  -70.00 -71.00 -97.98   94
 34  ω    -78.00 -46.00   0.50    0.15    --  -70.00 -72.00  61.31   64
 35  ω    -73.00 -47.00   0.50    0.15    --  -70.00 -70.00  90.82   52
 36  ω    -71.00 -45.00   0.50    0.15    --  -70.00 -71.00 -97.98   52
 37  ω    -72.00 -46.00   0.50    0.15    --  -70.00 -72.00  -9.98   52
 38  ω    -74.00 -48.00   0.50    0.15    --  -70.00 -69.00 -38.25   52
 39  ω    -71.00 -45.00   0.50    0.15    --  -70.00 -71.00-155.44   52
 40  ω    -69.00 -44.00   0.50    0.15    --  -70.00 -74.00 -44.90   50
 41  ω   -148.00-113.00   0.50    0.59    --  -74.00 -70.00-136.48   70
 42  ω    -80.00 -50.00   0.50    0.59    --  -74.00 -70.00-136.48   60
 43  ω    -82.00 -50.00   0.50    0.59    --  -74.00 -76.00 -94.71   64
 44  ω    -73.00 -47.00   0.50    0.59    --  -74.00 -76.00 165.01   52
 45  ω    -81.00 -55.00   0.50    0.59    --  -78.00 -66.00 173.09   52
 46  ω    -88.00 -55.00   0.50    0.59    --  -78.00 -75.00  50.82   66
 47  ω    -78.00 -52.00   0.50    0.59    --  -78.00 -74.00 139.42   52
 48  ω    -78.00 -53.00   0.50    0.59    --  -78.00 -71.00-157.91   50
 49  ω    -95.00 -55.00   0.50    0.59    --  -78.00 -70.00 -65.13   80
 50  ω    -84.00 -59.00   0.50    0.59    --  -82.00 -68.00  22.02   50
 51  ω   -140.00-114.00   0.50    0.59    --  -82.00 -68.00  22.02   52
 52  ω   -111.00 -55.00   0.50    0.59    --  -82.00 -77.00 128.82  112
 53  ω    -81.00 -56.00   0.50    0.59    --  -82.00 -77.00 149.03   50
 54  ω    -92.00 -60.00   0.50    0.59    --  -82.00 -68.00 177.04   64
 55  ω    -84.00 -56.00   0.50    0.59    --  -82.00 -75.00  98.44   56
 56  ω   -141.00-115.00   0.50    0.59    --  -82.00 -75.00  98.44   52
 57  ω    -96.00 -59.00   0.50    0.59    --  -86.00 -77.00  79.70   74
 58  ω   -161.00 -91.00   0.50    0.59    --  -90.25 -66.00  58.47  140
 59  ω   -163.00 -71.00   0.50    0.59    --  -90.25 -60.00 128.88  184
 60  ω   -154.00 -72.00   0.50    0.59    --  -90.25 -71.00-114.06  164
 61  ω   -108.00 -65.00   0.50    0.59    --  -90.25 -72.00 -88.08   86
 62  ω   -154.00-106.00   0.50    0.59    --  -90.25 -75.00-146.16   96
 63  ω   -136.00 -92.00   0.50    0.59    --  -90.25 -77.00-150.00   88
 64  ω   -144.00-117.00   0.50    0.59    --  -90.25 -72.00 -88.08   54
 65  ω   -118.00 -66.00   0.50    0.59    --  -90.25 -76.00 172.59  104
 66  ω   -118.00 -65.00   0.50    0.59    --  -90.25 -75.00 106.35  106
 67  ω    -89.00 -64.00   0.50    0.59    --  -90.25 -75.00-146.16   50
 68  ω   -165.00-140.00   0.50    0.59    --  -90.25 -77.00-150.00   50
 69  ω    -61.00 -25.00   0.50    0.59    --  -90.25  61.00  30.00   72
 70  ω   -148.00-122.00   0.50    0.59    --  -90.25 -76.00 172.59   52
 71  ω   -162.00-131.00   0.50    0.59    --  -90.25 -75.00 106.35   62
 72  ω    -98.00 -64.00   0.50    0.59    --  -90.25 -75.00-118.11   68
 73  ω   -163.00 -87.00   0.50    0.59    --  -90.25 -45.00 -60.00  152
 74  ω   -165.00 -64.00   0.50    0.59    --  -90.25 -77.00  30.00  202
 75  ω   -102.00 -65.00   0.50    0.59    --  -90.25 -75.00 -11.72   74
 76  ω   -159.00 -79.00   0.50    0.59    --  -90.25 -45.00  60.00  160
 77  ω   -126.00-101.00   0.50    0.59    --  -90.25 -75.00-118.11   50
 78  ω   -165.00 -64.00   0.50    0.59    --  -90.25 -76.00  10.91  202
 79  ω   -138.00 -64.00   0.50    0.59    --  -90.25 -77.00 -35.01  148
 80  ω    -88.00 -63.00   0.50    0.59    --  -90.25 -77.00-180.00   50
 81  ω    -88.00 -63.00   0.50    0.59    --  -90.25 -77.00-150.00   50
 82  ω   -142.00-102.00   0.50    0.59    --  -90.25 -77.00-180.00   80
 83  ω    -51.00 -25.00   0.50    0.59    --  -90.25  45.00 120.00   52
 84  ω   -111.00 -63.00   0.50    0.59    --  -90.25 -77.00 -90.00   96
 85  ω   -163.00-128.00   0.50    0.59    --  -90.25 -77.00 -90.00   70
 86  ω     26.00  51.00   0.50    0.59    --   97.33 -45.00-120.00   50
 87  ω     42.00 109.00   0.50    0.59    --   97.33-111.00 150.00  134
 88  ω     31.00 109.00   0.50    0.59    --   97.33-111.00 -30.00  156
 89  ω     46.00  71.00   0.50    0.59    --   97.33 -61.00 -60.00   50
 90  ω     66.00  92.00   0.50    0.59    --   97.33 178.00   0.00   52
 91  ω     69.00 100.00   0.50    0.59    --   97.33 -95.00-120.00   62
 92  ω     37.00  63.00   0.50    0.59    --   97.33 -95.00-120.00   52
 93  ω     26.00 106.00   0.50    0.59    --   97.33-111.00  60.00  160
 94  ω    117.00 146.00   0.50    0.59    --   97.33  77.00 -60.00   58
 95  ω     24.00 105.00   0.50    0.59    --   97.33 -95.00 150.00  162
 96  ω     31.00  70.00   0.50    0.59    --   97.33 -61.00   0.00   78
 97  ω     71.00 102.00   0.50    0.59    --   97.33  77.00 -60.00   62
 98  ω     71.00  97.00   0.50    0.59    --   97.33  77.00  60.00   52
 99  ω     35.00 109.00   0.50    0.59    --   97.33-111.00-120.00  148
100  ω     47.00 104.00   0.50    0.59    --   97.33-111.00  90.00  114
101  ω     26.00  65.00   0.50    0.59    --   97.33 -95.00-150.00   78
102  ω     20.00  46.00   0.50    0.59    --   97.33 -45.00  60.00   52
103  ω    102.00 128.00   0.50    0.59    --   97.33 178.00   0.00   52
104  ω     25.00  50.00   0.50    0.59    --   97.33 -45.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0856125000
_diffrn_orient_matrix_UB_12      -0.0600533000
_diffrn_orient_matrix_UB_13      0.1100846000
_diffrn_orient_matrix_UB_21      0.0562113000
_diffrn_orient_matrix_UB_22      0.0891239000
_diffrn_orient_matrix_UB_23      0.0510527000
_diffrn_orient_matrix_UB_31      -0.1238236000
_diffrn_orient_matrix_UB_32      0.1080332000
_diffrn_orient_matrix_UB_33      -0.0474845000
_diffrn_oxdiff_digest_frames     
;
016313af684aba6b5909d246719d6375e300109b407
;
_diffrn_oxdiff_digest_hkl        
;
0155f9fdc313068fa65bfeaf910415456e3b62
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4487
_reflns_number_total             4736
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_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         1.4868
_refine_diff_density_min         -1.3957
_refine_diff_density_rms         0.1262
_refine_ls_d_res_high            0.8100
_refine_ls_d_res_low             11.8226
_refine_ls_goodness_of_fit_ref   1.0281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.0281
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+0.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0922
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C23(H23), C32(H32), C22(H22), C35(H35), C25(H25), C14(H14),
 C15(H15), C36(H36), C16(H16), C13(H13), C26(H26), C24(H24), C33(H33), C34(H34),
  N2(H2)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pd1 Pd 0.378502(17) 0.271402(16) 0.849580(13) 0.01563(9) Uani 1.000000 .
P1 P 0.21699(6) 0.35825(6) 0.71645(5) 0.01592(15) Uani 1.000000 .
C12 C 0.2362(3) 0.3502(3) 0.4970(2) 0.0187(5) Uani 1.000000 .
H12 H 0.2354(3) 0.4433(3) 0.4703(2) 0.0224(6) Uiso 1.000000 R
C11 C 0.2300(3) 0.2775(3) 0.6132(2) 0.0175(5) Uani 1.000000 .
C23 C -0.2032(3) 0.3350(3) 0.7358(2) 0.0240(6) Uani 1.000000 .
H23 H -0.2663(3) 0.3054(3) 0.7003(2) 0.0289(7) Uiso 1.000000 R
C32 C 0.1249(3) 0.6284(3) 0.6011(2) 0.0207(5) Uani 1.000000 .
H32 H 0.0334(3) 0.6087(3) 0.6274(2) 0.0249(6) Uiso 1.000000 R
C22 C -0.0611(3) 0.3188(3) 0.7096(2) 0.0205(5) Uani 1.000000 .
H22 H -0.0277(3) 0.2782(3) 0.6565(2) 0.0246(6) Uiso 1.000000 R
C35 C 0.3916(3) 0.6868(3) 0.5225(2) 0.0233(6) Uani 1.000000 .
H35 H 0.4829(3) 0.7066(3) 0.4955(2) 0.0280(7) Uiso 1.000000 R
C25 C -0.1611(3) 0.4345(3) 0.8668(2) 0.0253(6) Uani 1.000000 .
H25 H -0.1953(3) 0.4733(3) 0.9210(2) 0.0304(7) Uiso 1.000000 R
C14 C 0.2438(3) 0.1506(3) 0.4582(2) 0.0255(6) Uani 1.000000 .
H14 H 0.2493(3) 0.1072(3) 0.4055(2) 0.0306(7) Uiso 1.000000 R
C15 C 0.2358(3) 0.0782(3) 0.5739(2) 0.0255(6) Uani 1.000000 .
H15 H 0.2341(3) -0.0146(3) 0.6000(2) 0.0306(7) Uiso 1.000000 R
C36 C 0.3725(3) 0.5599(3) 0.5942(2) 0.0217(5) Uani 1.000000 .
H36 H 0.4507(3) 0.4937(3) 0.6173(2) 0.0260(7) Uiso 1.000000 R
C16 C 0.2304(3) 0.1407(3) 0.6513(2) 0.0202(5) Uani 1.000000 .
H16 H 0.2269(3) 0.0905(3) 0.7301(2) 0.0242(6) Uiso 1.000000 R
C13 C 0.2435(3) 0.2858(3) 0.4206(2) 0.0235(6) Uani 1.000000 .
H13 H 0.2485(3) 0.3353(3) 0.3417(2) 0.0282(7) Uiso 1.000000 R
C31 C 0.2383(3) 0.5291(3) 0.6326(2) 0.0179(5) Uani 1.000000 .
C26 C -0.0183(3) 0.4183(3) 0.8413(2) 0.0227(6) Uani 1.000000 .
H26 H 0.0445(3) 0.4456(3) 0.8788(2) 0.0273(7) Uiso 1.000000 R
C24 C -0.2529(3) 0.3939(3) 0.8130(2) 0.0245(6) Uani 1.000000 .
H24 H -0.3503(3) 0.4065(3) 0.8293(2) 0.0295(7) Uiso 1.000000 R
C33 C 0.1456(3) 0.7566(3) 0.5309(2) 0.0251(6) Uani 1.000000 .
H33 H 0.0684(3) 0.8246(3) 0.5113(2) 0.0301(7) Uiso 1.000000 R
C34 C 0.2785(3) 0.7854(3) 0.4897(2) 0.0237(6) Uani 1.000000 .
H34 H 0.2920(3) 0.8719(3) 0.4395(2) 0.0285(7) Uiso 1.000000 R
S1 S 0.50014(6) 0.11662(6) 0.78423(5) 0.01746(15) Uani 1.000000 .
N1 N 0.5515(2) 0.1672(2) 0.95426(18) 0.0175(4) Uani 1.000000 .
C1 C 0.6067(3) 0.0943(3) 0.8934(2) 0.0181(5) Uani 1.000000 .
C2 C 0.6182(3) 0.1685(3) 1.0468(2) 0.0186(5) Uani 1.000000 .
C21 C 0.0329(3) 0.3622(3) 0.7611(2) 0.0183(5) Uani 1.000000 .
Cl1 Cl 0.30035(7) 0.44108(7) 0.91611(6) 0.02632(16) Uani 1.000000 .
O2 O 0.7400(2) -0.0632(2) 0.77119(17) 0.0282(4) Uani 1.000000 .
N2 N 0.7299(2) 0.0146(2) 0.91499(19) 0.0193(4) Uani 1.000000 .
H2 H 0.7744(2) 0.0104(2) 0.97382(19) 0.0231(5) Uiso 1.000000 R
C5 C 0.7937(3) -0.0621(3) 0.8526(2) 0.0210(5) Uani 1.000000 .
C3 C 0.5387(3) 0.2549(3) 1.1053(2) 0.0220(6) Uani 1.000000 .
H3a H 0.5491(3) 0.3483(3) 1.0596(2) 0.0264(7) Uiso 1.000000 R
H3b H 0.4384(3) 0.2455(3) 1.1086(2) 0.0264(7) Uiso 1.000000 R
C4 C 0.5848(3) 0.2239(3) 1.2246(2) 0.0274(6) Uani 1.000000 .
H4a H 0.566(2) 0.1345(9) 1.2727(5) 0.0411(9) Uiso 1.000000 GR
H4b H 0.6849(6) 0.229(2) 1.2229(3) 0.0411(9) Uiso 1.000000 GR
H4c H 0.5331(18) 0.2881(14) 1.2552(8) 0.0411(9) Uiso 1.000000 GR
O1 O 0.73319(19) 0.10504(19) 1.07748(16) 0.0222(4) Uani 1.000000 .
C6 C 0.9307(3) -0.1397(3) 0.8980(3) 0.0294(6) Uani 1.000000 .
H6a H 0.9982(3) -0.0775(3) 0.8897(3) 0.0353(8) Uiso 1.000000 R
H6b H 0.9181(3) -0.1910(3) 0.9797(3) 0.0353(8) Uiso 1.000000 R
C7 C 0.9903(3) -0.2335(4) 0.8388(3) 0.0382(8) Uani 1.000000 .
H7a H 1.0807(13) -0.279(2) 0.8702(16) 0.0574(11) Uiso 1.000000 GR
H7b H 0.9262(14) -0.2984(17) 0.8500(19) 0.0574(11) Uiso 1.000000 GR
H7c H 1.003(3) -0.1835(5) 0.7577(5) 0.0574(11) Uiso 1.000000 GR


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
Pd1 P1 2.2461(7) . ?
Pd1 S1 2.2872(6) . ?
Pd1 N1 2.139(2) . ?
Pd1 Cl1 2.3201(6) . ?
P1 C11 1.825(3) . ?
P1 C31 1.817(3) . ?
P1 C21 1.827(3) . ?
C12 C11 1.398(4) . ?
C12 C13 1.389(4) . ?
C11 C16 1.397(4) . ?
C23 C22 1.390(4) . ?
C23 C24 1.382(4) . ?
C32 C31 1.395(4) . ?
C32 C33 1.395(4) . ?
C22 C21 1.399(4) . ?
C35 C36 1.385(4) . ?
C35 C34 1.389(4) . ?
C25 C26 1.396(4) . ?
C25 C24 1.384(4) . ?
C14 C15 1.393(4) . ?
C14 C13 1.380(4) . ?
C15 C16 1.387(4) . ?
C36 C31 1.398(4) . ?
C26 C21 1.397(4) . ?
C33 C34 1.388(4) . ?
S1 C1 1.727(3) . ?
N1 C1 1.335(3) . ?
N1 C2 1.399(3) . ?
C1 N2 1.352(3) . ?
C2 C3 1.499(4) . ?
C2 O1 1.232(3) . ?
O2 C5 1.205(3) . ?
N2 C5 1.404(3) . ?
C5 C6 1.500(4) . ?
C3 C4 1.521(4) . ?
C6 C7 1.508(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 P1 98.58(2) . . ?
N1 Pd1 P1 168.11(6) . . ?
N1 Pd1 S1 69.65(6) . . ?
Cl1 Pd1 P1 88.94(2) . . ?
Cl1 Pd1 S1 168.09(3) . . ?
Cl1 Pd1 N1 102.41(6) . . ?
C11 P1 Pd1 114.05(9) . . ?
C31 P1 Pd1 110.26(8) . . ?
C31 P1 C11 104.36(12) . . ?
C21 P1 Pd1 118.61(9) . . ?
C21 P1 C11 103.27(12) . . ?
C21 P1 C31 104.98(12) . . ?
C13 C12 C11 119.8(3) . . ?
C12 C11 P1 121.3(2) . . ?
C16 C11 P1 119.1(2) . . ?
C16 C11 C12 119.5(2) . . ?
C24 C23 C22 120.3(3) . . ?
C33 C32 C31 120.1(2) . . ?
C21 C22 C23 120.4(2) . . ?
C34 C35 C36 120.6(3) . . ?
C24 C25 C26 119.9(3) . . ?
C13 C14 C15 119.6(2) . . ?
C16 C15 C14 120.4(3) . . ?
C31 C36 C35 120.2(3) . . ?
C15 C16 C11 119.9(3) . . ?
C14 C13 C12 120.7(3) . . ?
C32 C31 P1 122.15(19) . . ?
C36 C31 P1 118.5(2) . . ?
C36 C31 C32 119.3(2) . . ?
C21 C26 C25 120.5(3) . . ?
C25 C24 C23 120.1(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 119.5(3) . . ?
C1 S1 Pd1 81.79(9) . . ?
C1 N1 Pd1 97.33(16) . . ?
C2 N1 Pd1 139.82(18) . . ?
C2 N1 C1 122.3(2) . . ?
N1 C1 S1 110.9(2) . . ?
N2 C1 S1 125.11(19) . . ?
N2 C1 N1 124.0(2) . . ?
C3 C2 N1 114.3(2) . . ?
O1 C2 N1 123.1(2) . . ?
O1 C2 C3 122.6(2) . . ?
C22 C21 P1 120.80(19) . . ?
C26 C21 P1 120.3(2) . . ?
C26 C21 C22 118.7(2) . . ?
C5 N2 C1 126.3(2) . . ?
N2 C5 O2 121.5(2) . . ?
C6 C5 O2 125.0(2) . . ?
C6 C5 N2 113.5(2) . . ?
C4 C3 C2 114.2(2) . . ?
C7 C6 C5 113.0(2) . . ?


_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_MCR103_auto
_database_code_depnum_ccdc_archive 'CCDC 2407885'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C18 H19 Au N4 O2 S'
_chemical_formula_sum            'C18 H19 Au N4 O2 S'
_chemical_formula_weight         552.41
_chemical_oxdiff_formula         C18H19AuN4O2S
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -4.01093 7.72879 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.94247(16)
_cell_length_b                   19.2338(2)
_cell_length_c                   7.50278(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.5517(12)
_cell_angle_gamma                90
_cell_volume                     1807.77(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33414
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1680
_cell_measurement_theta_min      3.5020
_exptl_absorpt_coefficient_mu    16.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.0295
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1051.8582
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            48018
_diffrn_reflns_theta_full        72.3446
_diffrn_reflns_theta_max         72.34
_diffrn_reflns_theta_min         4.21
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9726
_diffrn_measured_fraction_theta_max 0.9726
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50    0.10    --   50.00  92.00  18.82   52
  2  ω    -11.00  14.00   0.50    0.10    --   26.00 100.00 162.71   50
  3  ω      4.00  30.00   0.50    0.10    --   38.00  94.00 156.12   52
  4  ω     16.00  41.00   0.50    0.10    --   50.00  92.00 -50.63   50
  5  ω     16.00  41.00   0.50    0.10    --   50.00  92.00-103.76   50
  6  ω     17.00  42.00   0.50    0.10    --   50.00  90.00-146.35   50
  7  ω     17.00  43.00   0.50    0.10    --   50.00  90.00 109.52   52
  8  ω     17.00  42.00   0.50    0.10    --   50.00  90.00 172.97   50
  9  ω     17.00  42.00   0.50    0.10    --   50.00  90.00  74.21   50
 10  ω      9.00  34.00   0.50    0.10    --   42.00  90.00 -31.32   50
 11  ω    -61.00 -34.00   0.50    0.10    --   14.00 162.00-118.81   54
 12  ω    -62.00 -29.00   0.50    0.10    --   10.00 158.00 -59.02   66
 13  ω     35.00  61.00   0.50    0.10    --   62.00  77.00  -8.08   52
 14  ω     33.00  60.00   0.50    0.10    --   58.00  76.00 -27.81   54
 15  ω     35.00  72.00   0.50    0.10    --   58.00  76.00 -68.71   74
 16  ω     36.00  63.00   0.50    0.10    --   62.00  76.00-152.01   54
 17  ω     79.00 132.00   0.50    0.10    --   58.00  76.00 -68.71  106
 18  ω    117.00 142.00   0.50    0.10    --   66.00  75.00 -96.24   50
 19  ω     41.00  66.00   0.50    0.10    --   66.00  75.00 -96.24   50
 20  ω     36.00  72.00   0.50    0.10    --   62.00  74.00-123.35   72
 21  ω    125.00 178.00   0.50    0.33    --   97.33  19.00  17.00  106
 22  ω     36.00  68.00   0.50    0.10    --   62.00  75.00  55.94   64
 23  ω     41.00  76.00   0.50    0.10    --   66.00  76.00  73.41   70
 24  ω     37.00  62.00   0.50    0.10    --   62.00  76.00 178.95   50
 25  ω     77.00 115.00   0.50    0.10    --   46.98  19.00  17.00   76
 26  ω     33.00  64.00   0.50    0.10    --   46.98  19.00  17.00   62
 27  ω    -28.00  -3.00   0.50    0.10    --   46.98 -19.00-150.00   50
 28  ω     23.00  63.00   0.50    0.33    --   97.33 -77.00 -60.00   80
 29  ω     66.00  93.00   0.50    0.33    --   97.33 -77.00 -60.00   54
 30  ω     45.00  70.00   0.50    0.33    --   97.33 -61.00-150.00   50
 31  ω     31.00  73.00   0.50    0.33    --   97.33 -77.00   0.00   84
 32  ω     34.00  69.00   0.50    0.33    --   97.33 -61.00 150.00   70
 33  ω     87.00 146.00   0.50    0.33    --   97.33 178.00 150.00  118
 34  ω    101.00 144.00   0.50    0.33    --   97.33 178.00-180.00   86
 35  ω     24.00  49.00   0.50    0.33    --   97.33 -45.00-180.00   50
 36  ω     81.00 107.00   0.50    0.33    --   97.33-111.00-150.00   52
 37  ω     30.00  75.00   0.50    0.33    --   97.33-111.00-120.00   90
 38  ω     26.00  51.00   0.50    0.33    --   97.33-111.00-150.00   50
 39  ω     28.00  55.00   0.50    0.33    --   97.33-111.00 -60.00   54
 40  ω     59.00 109.00   0.50    0.33    --   97.33-111.00 -60.00  100
 41  ω     80.00 105.00   0.50    0.33    --   97.33-111.00-120.00   50
 42  ω     21.00 106.00   0.50    0.33    --   97.33 -95.00 -60.00  170
 43  ω     34.00  79.00   0.50    0.33    --   97.33-111.00  60.00   90
 44  ω     81.00 108.00   0.50    0.33    --   97.33-111.00  60.00   54
 45  ω     26.00 109.00   0.50    0.33    --   97.33-111.00 150.00  166
 46  ω     24.00  98.00   0.50    0.33    --   97.33 -95.00 150.00  148
 47  ω   -125.00 -82.00   0.50    0.10    --  -46.98 -38.00 120.00   86
 48  ω    -67.00 -27.00   0.50    0.10    --  -46.98 -38.00 120.00   80
 49  ω   -121.00 -75.00   0.50    0.10    --  -46.98-125.00  60.00   92
 50  ω   -111.00 -65.00   0.50    0.10    --  -46.98 -19.00-150.00   92
 51  ω   -140.00-114.00   0.50    0.33    --  -74.00 -77.00-130.40   52
 52  ω    -72.00 -47.00   0.50    0.33    --  -74.00 -77.00-130.40   50
 53  ω    -76.00 -47.00   0.50    0.33    --  -74.00 -77.00 -33.14   58
 54  ω   -103.00 -63.00   0.50    0.33    --  -90.25 -77.00 -94.33   80
 55  ω   -165.00-123.00   0.50    0.33    --  -90.25 -77.00 -90.00   84
 56  ω   -145.00-108.00   0.50    0.33    --  -90.25 -77.00 -94.33   74
 57  ω    -90.00 -63.00   0.50    0.33    --  -90.25 -77.00-180.00   54
 58  ω   -163.00-137.00   0.50    0.33    --  -90.25 -77.00 108.30   52
 59  ω   -162.00-136.00   0.50    0.33    --  -90.25 -77.00  90.00   52
 60  ω   -165.00-140.00   0.50    0.33    --  -90.25 -77.00  60.00   50
 61  ω   -123.00 -65.00   0.50    0.33    --  -90.25 -77.00  90.00  116
 62  ω    -77.00 -51.00   0.50    0.33    --  -78.00 -77.00 118.62   52
 63  ω   -131.00 -63.00   0.50    0.33    --  -90.25 -77.00 108.30  136
 64  ω   -112.00 -63.00   0.50    0.33    --  -90.25 -77.00  60.00   98
 65  ω   -106.00 -65.00   0.50    0.33    --  -90.25 -76.00  -3.89   82
 66  ω   -145.00-111.00   0.50    0.33    --  -90.25 -76.00  -3.89   68
 67  ω   -157.00 -65.00   0.50    0.33    --  -90.25 -76.00 -65.37  184
 68  ω   -112.00 -63.00   0.50    0.33    --  -90.25 -77.00 -90.00   98
 69  ω   -159.00 -64.00   0.50    0.33    --  -90.25 -75.00   8.87  190
 70  ω    -77.00 -51.00   0.50    0.33    --  -78.00 -76.00   6.65   52
 71  ω    -79.00 -52.00   0.50    0.33    --  -78.00 -75.00 -15.79   54
 72  ω   -153.00-104.00   0.50    0.33    --  -78.00 -75.00 -15.79   98
 73  ω   -161.00-135.00   0.50    0.33    --  -90.25 -75.00  32.84   52
 74  ω    -82.00 -56.00   0.50    0.33    --  -82.00 -75.00 -97.57   52
 75  ω    -98.00 -64.00   0.50    0.33    --  -90.25 -75.00  32.84   68
 76  ω    -78.00 -51.00   0.50    0.33    --  -78.00 -76.00  80.72   54
 77  ω   -100.00 -64.00   0.50    0.33    --  -90.25 -75.00 155.58   72
 78  ω   -134.00-108.00   0.50    0.33    --  -90.25 -75.00 155.58   52
 79  ω    -75.00 -50.00   0.50    0.33    --  -74.00 -74.00  17.23   50
 80  ω    -67.00 -40.00   0.50    0.10    --  -66.00 -74.00 108.36   54
 81  ω   -145.00-103.00   0.50    0.33    --  -74.00 -74.00  17.23   84
 82  ω   -158.00 -65.00   0.50    0.33    --  -90.25 -74.00 -53.35  186
 83  ω    -78.00 -52.00   0.50    0.33    --  -78.00 -74.00 -82.57   52
 84  ω   -162.00 -65.00   0.50    0.33    --  -90.25 -73.00-119.45  194
 85  ω   -153.00 -95.00   0.50    0.33    --  -78.00 -74.00 -82.57  116
 86  ω   -162.00-124.00   0.50    0.33    --  -90.25 -73.00-146.31   76
 87  ω   -166.00 -64.00   0.50    0.33    --  -90.25 -74.00-164.13  204
 88  ω    -78.00 -52.00   0.50    0.33    --  -78.00 -74.00-177.03   52
 89  ω    -99.00 -65.00   0.50    0.33    --  -90.25 -73.00-146.31   68
 90  ω    -71.00 -45.00   0.50    0.10    --  -70.00 -72.00-173.16   52
 91  ω    -72.00 -45.00   0.50    0.10    --  -70.00 -72.00 -76.89   54
 92  ω   -164.00 -66.00   0.50    0.33    --  -90.25 -71.00-178.12  196
 93  ω   -128.00 -65.00   0.50    0.33    --  -90.25 -73.00 -38.40  126
 94  ω   -100.00 -67.00   0.50    0.33    --  -90.25 -71.00 -27.09   66
 95  ω    -79.00 -53.00   0.50    0.33    --  -78.00 -71.00  90.93   52
 96  ω   -116.00 -66.00   0.50    0.33    --  -90.25 -69.00  59.52  100
 97  ω    -74.00 -45.00   0.50    0.10    --  -70.00 -73.00 131.38   58
 98  ω    -74.00 -47.00   0.50    0.10    --  -70.00 -70.00 158.02   54
 99  ω    -84.00 -58.00   0.50    0.33    --  -82.00 -70.00 125.02   52
100  ω    -81.00 -55.00   0.50    0.33    --  -78.00 -68.00 140.53   52
101  ω   -133.00 -67.00   0.50    0.33    --  -90.25 -72.00 136.78  132
102  ω   -152.00 -92.00   0.50    0.33    --  -90.25 -66.00  89.54  120
103  ω   -100.00 -67.00   0.50    0.33    --  -90.25 -67.00 113.43   66
104  ω   -135.00 -99.00   0.50    0.33    --  -90.25 -65.00 120.18   72
105  ω   -138.00 -67.00   0.50    0.33    --  -90.25 -68.00  31.53  142
106  ω    -85.00 -47.00   0.50    0.10    --  -70.00 -68.00  40.80   76
107  ω   -153.00-125.00   0.50    0.33    --  -90.25 -19.00-150.00   56
108  ω   -110.00 -66.00   0.50    0.33    --  -90.25 -69.00-143.28   88
109  ω    -19.00   6.00   0.50    0.10    --  -46.98  19.00  17.00   50
110  ω    -74.00 -16.00   0.50    0.33    --  -90.25 111.00  60.00  116
111  ω    -61.00 -30.00   0.50    0.33    --  -90.25  61.00   0.00   62
112  ω    -87.00 -23.00   0.50    0.10    --  -46.98 125.00-120.00  128
113  ω    -40.00 -15.00   0.50    0.33    --  -90.25 111.00-150.00   50
114  ω    -81.00 -51.00   0.50    0.33    --  -90.25 111.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451199000
_diffrn_orient_matrix_UB_12      0.0081642000
_diffrn_orient_matrix_UB_13      -0.2095028000
_diffrn_orient_matrix_UB_21      0.1102937000
_diffrn_orient_matrix_UB_22      -0.0179773000
_diffrn_orient_matrix_UB_23      -0.0302410000
_diffrn_orient_matrix_UB_31      -0.0303093000
_diffrn_orient_matrix_UB_32      -0.0776235000
_diffrn_orient_matrix_UB_33      -0.0149338000
_diffrn_oxdiff_digest_frames     
;
01ee252a52df9e26307668a65c42010a5900096a678
;
_diffrn_oxdiff_digest_hkl        
;
01912dbe596079cea6ff176f8c69def0332f4d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                3164
_reflns_number_total             3476
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_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         3.0769
_refine_diff_density_min         -1.7271
_refine_diff_density_rms         0.1965
_refine_ls_d_res_high            0.8090
_refine_ls_d_res_low             10.4971
_refine_ls_goodness_of_fit_ref   1.0634
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.0634
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+2.2786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0846
_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:
 C3(H3a,H3b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C13(H13), C11(H11), C10(H10), C18(H18), C16(H16), C12(H12), C19(H19)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Au1 Au 0.414496(12) 0.353488(8) 0.15770(2) 0.01503(10) Uani 1.000000 .
N4 N 0.6124(3) 0.45783(19) 0.2058(5) 0.0185(7) Uani 1.000000 .
C17 C 0.7857(4) 0.3175(2) 0.4460(6) 0.0230(9) Uani 1.000000 .
H17 H 0.8598(4) 0.3090(2) 0.4947(6) 0.0276(11) Uiso 1.000000 R
S1 S 0.37227(8) 0.23897(5) 0.09509(13) 0.0167(2) Uani 1.000000 .
N1 N 0.2600(3) 0.34433(19) -0.0169(6) 0.0162(8) Uani 1.000000 .
N3 N 0.4333(3) 0.45885(19) 0.2204(5) 0.0181(7) Uani 1.000000 .
O2 O 0.2465(3) 0.13253(17) -0.0515(5) 0.0237(7) Uani 1.000000 .
C13 C 0.5282(4) 0.5663(2) 0.2466(6) 0.0208(9) Uani 1.000000 .
H13 H 0.5917(4) 0.5910(2) 0.2469(6) 0.0250(11) Uiso 1.000000 R
O1 O 0.2271(2) 0.45376(15) -0.1190(4) 0.0222(6) Uani 1.000000 .
C2 C 0.1941(3) 0.3939(2) -0.1183(6) 0.0186(8) Uani 1.000000 .
C11 C 0.3470(4) 0.5637(2) 0.2699(6) 0.0232(9) Uani 1.000000 .
H11 H 0.2853(4) 0.5870(2) 0.2863(6) 0.0278(11) Uiso 1.000000 R
C15 C 0.6427(3) 0.3917(2) 0.2830(6) 0.0179(8) Uani 1.000000 .
C3 C 0.0822(3) 0.3765(2) -0.2262(6) 0.0200(9) Uani 1.000000 .
H3a H 0.0853(3) 0.3509(2) -0.3391(6) 0.0240(10) Uiso 1.000000 R
H3b H 0.0484(3) 0.3458(2) -0.1513(6) 0.0240(10) Uiso 1.000000 R
C5 C 0.1702(3) 0.1682(2) -0.1308(6) 0.0194(9) Uani 1.000000 .
C10 C 0.3472(3) 0.4937(2) 0.2468(6) 0.0191(8) Uani 1.000000 .
H10 H 0.2847(3) 0.4681(2) 0.2492(6) 0.0229(10) Uiso 1.000000 R
C7 C -0.0200(4) 0.1817(3) -0.3437(7) 0.0263(10) Uani 1.000000 .
H7a H 0.0072(9) 0.2124(14) -0.426(4) 0.0395(15) Uiso 1.000000 GR
H7b H -0.0792(13) 0.1539(3) -0.416(4) 0.0395(15) Uiso 1.000000 GR
H7c H -0.045(2) 0.2099(14) -0.2542(7) 0.0395(15) Uiso 1.000000 GR
C18 C 0.7110(4) 0.2686(2) 0.4698(6) 0.0220(9) Uani 1.000000 .
H18 H 0.7339(4) 0.2273(2) 0.5376(6) 0.0264(11) Uiso 1.000000 R
C4 C 0.0144(4) 0.4407(3) -0.2792(8) 0.0322(11) Uani 1.000000 .
H4a H -0.0572(10) 0.4272(3) -0.350(5) 0.0483(17) Uiso 1.000000 GR
H4b H 0.009(3) 0.4656(11) -0.1677(8) 0.0483(17) Uiso 1.000000 GR
H4c H 0.0471(17) 0.4711(10) -0.355(5) 0.0483(17) Uiso 1.000000 GR
C16 C 0.7516(3) 0.3786(2) 0.3509(6) 0.0219(9) Uani 1.000000 .
H16 H 0.8025(3) 0.4116(2) 0.3321(6) 0.0262(11) Uiso 1.000000 R
C12 C 0.4409(4) 0.6009(2) 0.2688(6) 0.0227(9) Uani 1.000000 .
H12 H 0.4429(4) 0.6500(2) 0.2836(6) 0.0273(11) Uiso 1.000000 R
N2 N 0.1658(3) 0.24010(19) -0.1283(5) 0.0193(7) Uani 1.000000 .
C20 C 0.5684(4) 0.3405(2) 0.2966(7) 0.0160(8) Uani 1.000000 .
C1 C 0.2491(3) 0.2737(2) -0.0333(6) 0.0162(8) Uani 1.000000 .
C6 C 0.0689(4) 0.1337(2) -0.2425(6) 0.0210(9) Uani 1.000000 .
H6a H 0.0884(4) 0.1028(2) -0.3343(6) 0.0253(11) Uiso 1.000000 R
H6b H 0.0402(4) 0.1040(2) -0.1585(6) 0.0253(11) Uiso 1.000000 R
C19 C 0.6053(4) 0.2799(2) 0.3961(6) 0.0199(9) Uani 1.000000 .
H19 H 0.5551(4) 0.2459(2) 0.4124(6) 0.0239(11) Uiso 1.000000 R
C14 C 0.5242(3) 0.4936(2) 0.2230(5) 0.0185(8) Uani 1.000000 .
H4 H 0.658(4) 0.484(3) 0.198(7) 0.0222(10) Uiso 1.000000 R


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
Au1 S1 2.2896(10) . ?
Au1 N1 2.105(4) . ?
Au1 N3 2.081(4) . ?
Au1 C20 2.018(5) . ?
N4 C15 1.412(6) . ?
N4 C14 1.366(6) . ?
C17 C18 1.392(7) . ?
C17 C16 1.388(7) . ?
S1 C1 1.773(4) . ?
N1 C2 1.374(6) . ?
N1 C1 1.369(6) . ?
N3 C10 1.357(6) . ?
N3 C14 1.348(6) . ?
O2 C5 1.226(6) . ?
C13 C12 1.357(7) . ?
C13 C14 1.409(6) . ?
O1 C2 1.229(5) . ?
C2 C3 1.509(6) . ?
C11 C10 1.358(6) . ?
C11 C12 1.412(6) . ?
C15 C16 1.397(6) . ?
C15 C20 1.397(6) . ?
C3 C4 1.509(6) . ?
C5 N2 1.385(6) . ?
C5 C6 1.519(6) . ?
C7 C6 1.521(7) . ?
C18 C19 1.358(7) . ?
N2 C1 1.304(6) . ?
C20 C19 1.403(6) . ?

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
N1 Au1 S1 69.59(10) . . ?
N3 Au1 S1 172.60(10) . . ?
N3 Au1 N1 105.14(14) . . ?
C20 Au1 S1 98.10(14) . . ?
C20 Au1 N1 166.24(18) . . ?
C20 Au1 N3 87.66(17) . . ?
C14 N4 C15 124.5(4) . . ?
C16 C17 C18 119.8(4) . . ?
C1 S1 Au1 83.40(14) . . ?
C2 N1 Au1 130.3(3) . . ?
C1 N1 Au1 101.5(3) . . ?
C1 N1 C2 127.1(4) . . ?
C10 N3 Au1 117.4(3) . . ?
C14 N3 Au1 122.5(3) . . ?
C14 N3 C10 120.0(4) . . ?
C14 C13 C12 119.8(4) . . ?
O1 C2 N1 119.0(4) . . ?
C3 C2 N1 121.5(4) . . ?
C3 C2 O1 119.5(4) . . ?
C12 C11 C10 118.2(4) . . ?
C16 C15 N4 117.6(4) . . ?
C20 C15 N4 122.6(4) . . ?
C20 C15 C16 119.8(4) . . ?
C4 C3 C2 112.1(4) . . ?
N2 C5 O2 125.6(4) . . ?
C6 C5 O2 120.1(4) . . ?
C6 C5 N2 114.2(4) . . ?
C11 C10 N3 122.4(4) . . ?
C19 C18 C17 120.1(4) . . ?
C15 C16 C17 120.1(4) . . ?
C11 C12 C13 119.8(4) . . ?
C1 N2 C5 118.1(4) . . ?
C15 C20 Au1 118.9(3) . . ?
C19 C20 Au1 122.5(4) . . ?
C19 C20 C15 118.4(4) . . ?
N1 C1 S1 105.5(3) . . ?
N2 C1 S1 128.1(3) . . ?
N2 C1 N1 126.4(4) . . ?
C7 C6 C5 116.8(4) . . ?
C20 C19 C18 121.5(4) . . ?
N3 C14 N4 119.8(4) . . ?
C13 C14 N4 120.4(4) . . ?
C13 C14 N3 119.8(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 2.585
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# 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_MCR3
_database_code_depnum_ccdc_archive 'CCDC 2407881'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C41 H36 N2 O2 P2 Pt S'
_chemical_formula_sum            'C41 H36 N2 O2 P2 Pt S'
_chemical_formula_weight         877.85
_chemical_oxdiff_formula         C41H53N2O2P2PtS
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.7870(2)
_cell_length_b                   11.88550(10)
_cell_length_c                   20.6357(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9210(10)
_cell_angle_gamma                90
_cell_volume                     3613.37(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33673
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.0750
_cell_measurement_theta_min      3.0150
_exptl_absorpt_coefficient_mu    8.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6136
_exptl_crystal_description       block
_exptl_crystal_F_000             1734.2860
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56816
_diffrn_reflns_theta_full        74.3119
_diffrn_reflns_theta_max         74.31
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9871
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  35.00   0.50    0.20    --  -47.23  19.00   0.00  106
  2  ω     -7.00  19.00   0.50    0.20    --  -47.23  19.00 120.00   52
  3  ω    -50.00 -12.00   0.50    0.70    --  -90.25  45.00 150.00   76
  4  ω    -80.00 -26.00   0.50    0.70    --  -90.25 111.00  90.00  108
  5  ω    -82.00 -52.00   0.50    0.70    --  -90.25 111.00 -30.00   60
  6  ω    -70.00 -45.00   0.50    0.70    --  -90.25 100.00 -68.00   50
  7  ω    -48.00  23.00   0.50    0.20    --  -47.23 100.00 -68.00  142
  8  ω    -26.00  20.00   0.50    0.20    --  -47.23  19.00-120.00   92
  9  ω      5.00  84.00   0.50    0.20    --   47.23-100.00-173.00  158
 10  ω     55.00 106.00   0.50    0.70    --  100.91-100.00-173.00  102
 11  ω     66.00 101.00   0.50    0.70    --  100.91 -77.00-180.00   70
 12  ω     73.00  99.00   0.50    0.70    --  100.91 -95.00-120.00   52
 13  ω     73.00 108.00   0.50    0.70    --  100.91-111.00 -90.00   70
 14  ω     66.00  92.00   0.50    0.70    --  100.91 -95.00 -30.00   52
 15  ω     46.00  71.00   0.50    0.70    --  100.91 -61.00  30.00   50
 16  ω     80.00 105.00   0.50    0.70    --  100.91 -77.00  90.00   50
 17  ω     23.00  97.00   0.50    0.70    --  100.91-111.00  60.00  148
 18  ω     27.00  73.00   0.50    0.70    --  100.91 -77.00  90.00   92
 19  ω     24.00  49.00   0.50    0.70    --  100.91 -45.00 150.00   50
 20  ω     24.00  49.00   0.50    0.70    --  100.91 -45.00 120.00   50
 21  ω     22.00 104.00   0.50    0.70    --  100.91 -95.00  60.00  164
 22  ω     23.00  60.00   0.50    0.70    --  100.91-111.00 -90.00   74
 23  ω     24.00 107.00   0.50    0.70    --  100.91-111.00 -30.00  166
 24  ω     25.00  51.00   0.50    0.70    --  100.91 -45.00-120.00   52
 25  ω     33.00  70.00   0.50    0.70    --  100.91 -61.00-120.00   74
 26  ω     65.00 105.00   0.50    0.70    --  100.91-111.00-180.00   80
 27  ω     25.00  50.00   0.50    0.70    --  100.91 -45.00-180.00   50
 28  ω     22.00  64.00   0.50    0.70    --  100.91 -95.00-120.00   84
 29  ω     34.00  59.00   0.50    0.70    --  100.91-111.00-180.00   50
 30  ω     -7.00  35.00   0.50    0.20    --   47.23 -38.00 -60.00   84
 31  ω     31.00  68.00   0.50    0.70    --  100.91 -61.00 -30.00   74
 32  ω     23.00  51.00   0.50    0.70    --  100.91 -45.00 -30.00   56
 33  ω    107.00 133.00   0.50    0.70    --  100.91  30.00  30.00   52
 34  ω    134.00 178.00   0.50    0.70    --  100.91  30.00  30.00   88
 35  ω    137.00 177.00   0.50    0.70    --  100.91  77.00 -30.00   80
 36  ω    153.00 178.00   0.50    0.70    --  100.91 111.00  30.00   50
 37  ω    113.00 157.00   0.50    0.70    --  100.91  61.00  60.00   88
 38  ω    103.00 128.00   0.50    0.70    --  100.91 111.00  30.00   50
 39  ω    106.00 160.00   0.50    0.70    --  100.91 100.00 -68.00  108
 40  ω     97.00 146.00   0.50    0.70    --  100.91 178.00 -60.00   98
 41  ω     74.00 130.00   0.50    0.70    --  100.91  77.00 -30.00  112
 42  ω     76.00 105.00   0.50    0.70    --  100.91  77.00-120.00   58
 43  ω     66.00 122.00   0.50    0.70    --  100.91 178.00  60.00  112
 44  ω    -32.00  38.00   0.50    0.20    --   47.23 -38.00-150.00  140
 45  ω    -90.00 -65.00   0.50    0.70    --  -90.25 -72.00-145.32   50
 46  ω    -90.00 -65.00   0.50    0.70    --  -90.25 -77.00-120.00   50
 47  ω   -119.00 -70.00   0.50    0.70    --  -90.25 -64.00-148.31   98
 48  ω   -118.00 -74.00   0.50    0.20    --  -47.23-125.00 -90.00   88
 49  ω    -98.00 -73.00   0.50    0.20    --  -47.23-125.00   0.00   50
 50  ω    -86.00 -41.00   0.50    0.20    --  -47.23 -77.00 150.00   90
 51  ω   -119.00 -94.00   0.50    0.20    --  -47.23 -77.00 150.00   50
 52  ω   -168.00 -70.00   0.50    0.70    --  -90.25 -45.00  90.00  196
 53  ω   -173.00 -76.00   0.50    0.70    --  -90.25 -15.00   0.00  194
 54  ω   -151.00 -92.00   0.50    0.70    --  -90.25-100.00-173.00  118
 55  ω     23.00  98.00   0.50    0.70    --  100.91-111.00 150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0906807000
_diffrn_orient_matrix_UB_12      0.0639773000
_diffrn_orient_matrix_UB_13      -0.0013355000
_diffrn_orient_matrix_UB_21      0.0506376000
_diffrn_orient_matrix_UB_22      0.1052768000
_diffrn_orient_matrix_UB_23      0.0275412000
_diffrn_orient_matrix_UB_31      0.0120830000
_diffrn_orient_matrix_UB_32      0.0404591000
_diffrn_orient_matrix_UB_33      -0.0696513000
_diffrn_oxdiff_digest_frames     
;
01c6969fc85db07644858c091880ce2e2c00079181e
;
_diffrn_oxdiff_digest_hkl        
;
01f3f4b9e0990a366b67a7a33768aed6b44d7e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                6619
_reflns_number_total             7283
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         1.8105
_refine_diff_density_min         -1.7489
_refine_diff_density_rms         0.1230
_refine_ls_d_res_high            0.8007
_refine_ls_d_res_low             14.7325
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.0389
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+13.4032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0771
_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:
 C32(H32), C26(H26), C36(H36), C25(H25), C35(H35), C16(H16), C22(H22),
 C12(H12), C33(H33), C14(H14), C15(H15), C42(H42), C34(H34), C43(H43), C23(H23),
  C24(H24), C13(H13), C62(H62), C46(H46), C44(H44), C54(H54), C65(H65),
 C64(H64), C45(H45), C55(H55), C56(H56), C66(H66), C52(H52), C63(H63), C53(H53)
2.b Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C5(H5a,H5b,H5c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.258458(10) 0.297015(12) 0.727199(7) 0.01923(6) Uani 1.000000 .
P2 P 0.27256(7) 0.47528(8) 0.76415(4) 0.02206(19) Uani 1.000000 .
P1 P 0.25528(7) 0.33768(8) 0.61771(4) 0.0230(2) Uani 1.000000 .
S1 S 0.24613(8) 0.21975(8) 0.82993(4) 0.0283(2) Uani 1.000000 .
O1 O 0.2861(2) 0.0898(3) 0.61964(14) 0.0377(7) Uani 1.000000 .
N1 N 0.2470(3) 0.1235(3) 0.72051(15) 0.0278(7) Uani 1.000000 .
N2 N 0.2264(3) -0.0072(3) 0.80513(17) 0.0332(8) Uani 1.000000 .
C31 C 0.3629(3) 0.3183(3) 0.5822(2) 0.0277(9) Uani 1.000000 .
C1 C 0.2382(3) 0.0919(3) 0.78453(19) 0.0277(8) Uani 1.000000 .
C41 C 0.3660(3) 0.5541(4) 0.73489(18) 0.0281(9) Uani 1.000000 .
C21 C 0.2197(3) 0.4807(3) 0.59364(19) 0.0283(9) Uani 1.000000 .
C32 C 0.3801(3) 0.3677(4) 0.5228(2) 0.0333(10) Uani 1.000000 .
H32 H 0.3348(3) 0.4084(4) 0.4991(2) 0.0399(12) Uiso 1.000000 R
C26 C 0.2825(3) 0.5673(3) 0.58670(19) 0.0300(9) Uani 1.000000 .
H26 H 0.3444(3) 0.5530(3) 0.59375(19) 0.0360(11) Uiso 1.000000 R
C11 C 0.1677(3) 0.2572(3) 0.5700(2) 0.0287(9) Uani 1.000000 .
C36 C 0.4316(3) 0.2564(4) 0.6159(2) 0.0311(9) Uani 1.000000 .
H36 H 0.4208(3) 0.2220(4) 0.6550(2) 0.0373(11) Uiso 1.000000 R
O2 O 0.2984(4) -0.0309(5) 0.9069(2) 0.0757(14) Uani 1.000000 .
C51 C 0.1669(3) 0.5531(4) 0.7521(2) 0.0343(10) Uani 1.000000 .
C25 C 0.2518(4) 0.6746(4) 0.5692(2) 0.0386(11) Uani 1.000000 .
H25 H 0.2937(4) 0.7318(4) 0.5645(2) 0.0464(13) Uiso 1.000000 R
C35 C 0.5157(3) 0.2454(4) 0.5920(2) 0.0392(10) Uani 1.000000 .
H35 H 0.5612(3) 0.2042(4) 0.6152(2) 0.0471(13) Uiso 1.000000 R
C61 C 0.3017(4) 0.4816(4) 0.8521(2) 0.0390(11) Uani 1.000000 .
C16 C 0.1704(4) 0.2440(4) 0.5030(2) 0.0380(10) Uani 1.000000 .
H16 H 0.2183(4) 0.2743(4) 0.4823(2) 0.0456(12) Uiso 1.000000 R
C22 C 0.1273(3) 0.5052(4) 0.5833(2) 0.0364(10) Uani 1.000000 .
H22 H 0.0849(3) 0.4486(4) 0.5880(2) 0.0437(12) Uiso 1.000000 R
C12 C 0.0954(4) 0.2134(4) 0.6000(2) 0.0409(11) Uani 1.000000 .
H12 H 0.0927(4) 0.2228(4) 0.6445(2) 0.0491(13) Uiso 1.000000 R
C33 C 0.4646(4) 0.3556(4) 0.4992(2) 0.0414(12) Uani 1.000000 .
H33 H 0.4756(4) 0.3883(4) 0.4597(2) 0.0497(14) Uiso 1.000000 R
C14 C 0.0313(4) 0.1412(4) 0.4974(3) 0.0446(12) Uani 1.000000 .
H14 H -0.0141(4) 0.1011(4) 0.4734(3) 0.0535(14) Uiso 1.000000 R
C15 C 0.1020(4) 0.1858(4) 0.4675(2) 0.0427(12) Uani 1.000000 .
H15 H 0.1041(4) 0.1770(4) 0.4229(2) 0.0512(14) Uiso 1.000000 R
C42 C 0.4354(3) 0.4948(4) 0.7100(2) 0.0380(10) Uani 1.000000 .
H42 H 0.4321(3) 0.4168(4) 0.7078(2) 0.0456(13) Uiso 1.000000 R
C34 C 0.5324(4) 0.2956(4) 0.5339(3) 0.0470(13) Uani 1.000000 .
H34 H 0.5893(4) 0.2889(4) 0.5181(3) 0.0564(15) Uiso 1.000000 R
C2 C 0.2636(4) 0.0531(4) 0.6710(2) 0.0380(11) Uani 1.000000 .
C43 C 0.5098(4) 0.5492(6) 0.6881(2) 0.0506(14) Uani 1.000000 .
H43 H 0.5560(4) 0.5078(6) 0.6716(2) 0.0608(17) Uiso 1.000000 R
C4 C 0.2260(4) -0.0287(4) 0.8716(2) 0.0474(13) Uani 1.000000 .
C23 C 0.0978(4) 0.6122(4) 0.5661(3) 0.0478(13) Uani 1.000000 .
H23 H 0.0360(4) 0.6273(4) 0.5593(3) 0.0574(15) Uiso 1.000000 R
C24 C 0.1607(4) 0.6973(4) 0.5589(3) 0.0473(13) Uani 1.000000 .
H24 H 0.1410(4) 0.7694(4) 0.5472(3) 0.0568(16) Uiso 1.000000 R
C13 C 0.0272(4) 0.1558(5) 0.5642(3) 0.0485(13) Uani 1.000000 .
H13 H -0.0214(4) 0.1267(5) 0.5845(3) 0.0582(15) Uiso 1.000000 R
C62 C 0.2448(5) 0.5198(9) 0.8952(3) 0.091(3) Uani 1.000000 .
H62 H 0.1877(5) 0.5467(9) 0.8804(3) 0.109(4) Uiso 1.000000 R
C46 C 0.3738(4) 0.6696(5) 0.7403(4) 0.0679(19) Uani 1.000000 .
H46 H 0.3303(4) 0.7112(5) 0.7598(4) 0.082(2) Uiso 1.000000 R
C44 C 0.5151(5) 0.6630(7) 0.6908(3) 0.071(2) Uani 1.000000 .
H44 H 0.5645(5) 0.6999(7) 0.6755(3) 0.085(3) Uiso 1.000000 R
C54 C -0.0015(5) 0.6610(6) 0.7383(3) 0.0625(18) Uani 1.000000 .
H54 H -0.0572(5) 0.6977(6) 0.7350(3) 0.075(2) Uiso 1.000000 R
C65 C 0.4098(7) 0.4400(5) 0.9426(3) 0.093(3) Uani 1.000000 .
H65 H 0.4666(7) 0.4130(5) 0.9579(3) 0.112(4) Uiso 1.000000 R
C64 C 0.3532(7) 0.4777(8) 0.9846(3) 0.103(4) Uani 1.000000 .
H64 H 0.3698(7) 0.4757(8) 1.0291(3) 0.124(5) Uiso 1.000000 R
C45 C 0.4480(6) 0.7231(6) 0.7161(5) 0.094(3) Uani 1.000000 .
H45 H 0.4516(6) 0.8012(6) 0.7172(5) 0.113(3) Uiso 1.000000 R
C55 C 0.0049(5) 0.5510(6) 0.7492(5) 0.090(3) Uani 1.000000 .
H55 H -0.0478(5) 0.5090(6) 0.7519(5) 0.108(3) Uiso 1.000000 R
C56 C 0.0880(4) 0.4977(5) 0.7567(5) 0.086(3) Uani 1.000000 .
H56 H 0.0897(4) 0.4209(5) 0.7651(5) 0.103(3) Uiso 1.000000 R
C66 C 0.3844(6) 0.4409(5) 0.8763(3) 0.075(2) Uani 1.000000 .
H66 H 0.4244(6) 0.4132(5) 0.8477(3) 0.090(3) Uiso 1.000000 R
C52 C 0.1563(6) 0.6616(6) 0.7376(9) 0.200(9) Uani 1.000000 .
H52 H 0.2076(6) 0.7036(6) 0.7306(9) 0.240(10) Uiso 1.000000 R
C63 C 0.2715(7) 0.5189(11) 0.9617(3) 0.138(5) Uani 1.000000 .
H63 H 0.2324(7) 0.5471(11) 0.9907(3) 0.165(6) Uiso 1.000000 R
C53 C 0.0736(7) 0.7147(7) 0.7324(10) 0.214(10) Uani 1.000000 .
H53 H 0.0714(7) 0.7917(7) 0.7244(10) 0.256(12) Uiso 1.000000 R
C3 C 0.2534(9) -0.0712(5) 0.6782(4) 0.125(5) Uani 1.000000 .
H3a H 0.1913(14) -0.0887(9) 0.684(4) 0.187(7) Uiso 1.000000 GR
H3b H 0.271(6) -0.1082(7) 0.6398(19) 0.187(7) Uiso 1.000000 GR
H3c H 0.292(5) -0.0967(12) 0.715(3) 0.187(7) Uiso 1.000000 GR
C5 C 0.1439(8) -0.0550(16) 0.8959(5) 0.218(9) Uani 1.000000 .
H5a H 0.0951(12) -0.021(13) 0.869(5) 0.327(14) Uiso 1.000000 GR
H5b H 0.136(6) -0.1351(18) 0.896(8) 0.327(14) Uiso 1.000000 GR
H5c H 0.144(5) -0.027(14) 0.939(3) 0.327(14) Uiso 1.000000 GR


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 2.2554(9) . ?
Pt1 P1 2.3070(9) . ?
Pt1 S1 2.3317(9) . ?
Pt1 N1 2.073(3) . ?
P2 C41 1.815(4) . ?
P2 C51 1.814(5) . ?
P2 C61 1.830(4) . ?
P1 C31 1.822(4) . ?
P1 C21 1.835(4) . ?
P1 C11 1.828(4) . ?
S1 C1 1.783(4) . ?
O1 C2 1.218(5) . ?
N1 C1 1.390(5) . ?
N1 C2 1.360(5) . ?
N2 C1 1.270(5) . ?
N2 C4 1.395(6) . ?
C31 C32 1.403(6) . ?
C31 C36 1.390(6) . ?
C41 C42 1.380(6) . ?
C41 C46 1.381(7) . ?
C21 C26 1.401(6) . ?
C21 C22 1.396(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(6) . ?
C11 C16 1.395(6) . ?
C11 C12 1.382(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(6) . ?
O2 C4 1.243(7) . ?
C51 C56 1.350(8) . ?
C51 C52 1.330(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.373(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.381(7) . ?
C61 C62 1.355(8) . ?
C61 C66 1.369(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(8) . ?
C14 C13 1.394(8) . ?
C15 H15 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.386(7) . ?
C34 H34 0.9300 . ?
C2 C3 1.494(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.355(10) . ?
C4 C5 1.388(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(8) . ?
C24 H24 0.9300 . ?
C13 H13 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.394(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.397(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.362(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.329(9) . ?
C54 C53 1.296(12) . ?
C65 H65 0.9300 . ?
C65 C64 1.331(14) . ?
C65 C66 1.389(8) . ?
C64 H64 0.9300 . ?
C64 C63 1.352(15) . ?
C45 H45 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.378(8) . ?
C56 H56 0.9300 . ?
C66 H66 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.372(11) . ?
C63 H63 0.9300 . ?
C53 H53 0.9300 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C5 H5a 0.9600 . ?
C5 H5b 0.9600 . ?
C5 H5c 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 97.34(3) . . ?
S1 Pt1 P2 94.29(3) . . ?
S1 Pt1 P1 167.50(4) . . ?
N1 Pt1 P2 164.11(9) . . ?
N1 Pt1 P1 98.54(9) . . ?
N1 Pt1 S1 69.90(9) . . ?
C41 P2 Pt1 115.06(14) . . ?
C51 P2 Pt1 112.27(16) . . ?
C51 P2 C41 111.2(2) . . ?
C61 P2 Pt1 112.38(14) . . ?
C61 P2 C41 100.8(2) . . ?
C61 P2 C51 104.0(2) . . ?
C31 P1 Pt1 114.94(14) . . ?
C21 P1 Pt1 116.13(13) . . ?
C21 P1 C31 104.38(19) . . ?
C11 P1 Pt1 111.83(13) . . ?
C11 P1 C31 108.67(19) . . ?
C11 P1 C21 99.52(19) . . ?
C1 S1 Pt1 82.22(13) . . ?
C1 N1 Pt1 102.6(2) . . ?
C2 N1 Pt1 130.0(3) . . ?
C2 N1 C1 125.9(3) . . ?
C4 N2 C1 120.8(4) . . ?
C32 C31 P1 121.9(4) . . ?
C36 C31 P1 119.4(3) . . ?
C36 C31 C32 118.6(4) . . ?
N1 C1 S1 105.2(3) . . ?
N2 C1 S1 128.3(3) . . ?
N2 C1 N1 126.5(4) . . ?
C42 C41 P2 118.1(3) . . ?
C46 C41 P2 123.2(4) . . ?
C46 C41 C42 118.5(5) . . ?
C26 C21 P1 122.1(3) . . ?
C22 C21 P1 119.3(3) . . ?
C22 C21 C26 118.7(4) . . ?
H32 C32 C31 120.0(3) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0(3) . . ?
H26 C26 C21 120.1(3) . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 H26 120.1(3) . . ?
C16 C11 P1 120.9(3) . . ?
C12 C11 P1 119.7(3) . . ?
C12 C11 C16 119.3(4) . . ?
H36 C36 C31 119.6(2) . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36 119.6(3) . . ?
C56 C51 P2 118.8(4) . . ?
C52 C51 P2 127.5(5) . . ?
C52 C51 C56 113.7(6) . . ?
H25 C25 C26 119.6(3) . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.6(3) . . ?
H35 C35 C36 119.9(3) . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9(3) . . ?
C62 C61 P2 124.0(5) . . ?
C66 C61 P2 118.3(4) . . ?
C66 C61 C62 117.6(5) . . ?
H16 C16 C11 120.0(3) . . ?
C15 C16 C11 120.0(5) . . ?
C15 C16 H16 120.0(3) . . ?
H22 C22 C21 119.5(3) . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5(3) . . ?
H12 C12 C11 119.8(3) . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.8(3) . . ?
H33 C33 C32 119.7(3) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7(3) . . ?
C15 C14 H14 120.1(3) . . ?
C13 C14 H14 120.1(3) . . ?
C13 C14 C15 119.8(5) . . ?
C14 C15 C16 120.5(5) . . ?
H15 C15 C16 119.8(3) . . ?
H15 C15 C14 119.8(3) . . ?
H42 C42 C41 119.3(3) . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H42 119.3(4) . . ?
C33 C34 C35 119.8(5) . . ?
H34 C34 C35 120.1(3) . . ?
H34 C34 C33 120.1(3) . . ?
N1 C2 O1 120.9(4) . . ?
C3 C2 O1 118.6(4) . . ?
C3 C2 N1 120.4(4) . . ?
H43 C43 C42 120.1(4) . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1(4) . . ?
O2 C4 N2 120.2(5) . . ?
C5 C4 N2 118.3(6) . . ?
C5 C4 O2 121.3(6) . . ?
H23 C23 C22 120.1(3) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1(3) . . ?
C23 C24 C25 119.8(4) . . ?
H24 C24 C25 120.1(3) . . ?
H24 C24 C23 120.1(3) . . ?
C14 C13 C12 120.0(5) . . ?
H13 C13 C12 120.0(3) . . ?
H13 C13 C14 120.0(3) . . ?
H62 C62 C61 119.8(4) . . ?
C63 C62 C61 120.4(8) . . ?
C63 C62 H62 119.8(6) . . ?
H46 C46 C41 120.4(4) . . ?
C45 C46 C41 119.2(7) . . ?
C45 C46 H46 120.4(5) . . ?
H44 C44 C43 120.1(4) . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.1(4) . . ?
C55 C54 H54 121.6(4) . . ?
C53 C54 H54 121.6(4) . . ?
C53 C54 C55 116.9(6) . . ?
C64 C65 H65 119.8(5) . . ?
C66 C65 H65 119.8(6) . . ?
C66 C65 C64 120.5(9) . . ?
H64 C64 C65 120.4(5) . . ?
C63 C64 C65 119.1(6) . . ?
C63 C64 H64 120.4(4) . . ?
C44 C45 C46 121.2(7) . . ?
H45 C45 C46 119.4(5) . . ?
H45 C45 C44 119.4(4) . . ?
H55 C55 C54 119.3(4) . . ?
C56 C55 C54 121.3(7) . . ?
C56 C55 H55 119.3(4) . . ?
C55 C56 C51 122.4(6) . . ?
H56 C56 C51 118.8(3) . . ?
H56 C56 C55 118.8(4) . . ?
C65 C66 C61 121.3(7) . . ?
H66 C66 C61 119.3(3) . . ?
H66 C66 C65 119.3(6) . . ?
H52 C52 C51 118.3(4) . . ?
C53 C52 C51 123.4(7) . . ?
C53 C52 H52 118.3(5) . . ?
C64 C63 C62 121.1(8) . . ?
H63 C63 C62 119.5(6) . . ?
H63 C63 C64 119.5(4) . . ?
C52 C53 C54 122.1(7) . . ?
H53 C53 C54 118.9(4) . . ?
H53 C53 C52 118.9(5) . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H5a C5 C4 109.5 . . ?
H5b C5 C4 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C4 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?


_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.797
####################################################################### 
# 
# 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_MCR2
_database_code_depnum_ccdc_archive 'CCDC 2407882'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2025-02-12 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2025-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C43 H40 N2 O2 P2 Pt S, C H2 Cl2'
_chemical_formula_sum            'C44 H42 Cl2 N2 O2 P2 Pt S'
_chemical_formula_weight         990.83
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.81780(10)
_cell_length_b                   21.7252(2)
_cell_length_c                   14.81870(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.0940(10)
_cell_angle_gamma                90
_cell_volume                     4019.26(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43637
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.0260
_cell_measurement_theta_min      3.5580
_exptl_absorpt_coefficient_mu    9.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6373
_exptl_crystal_F_000             1969.5254
_exptl_crystal_size_max          1.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64158
_diffrn_reflns_theta_full        74.2311
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         3.54
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9889
_diffrn_measured_fraction_theta_max 0.9887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -45.00   0.50    0.10    --  -47.23 159.00  90.00   50
  2  ω   -124.00 -50.00   0.50    0.10    --  -47.23-159.00  58.00  148
  3  ω    -70.00 -45.00   0.50    0.10    --  -47.23 118.00 -62.00   50
  4  ω   -124.00 -85.00   0.50    0.10    --  -47.23-118.00-148.00   78
  5  ω     61.00  86.00   0.50    0.10    --   47.23-159.00  58.00   50
  6  ω     94.00 119.00   0.50    0.10    --   47.23 159.00  90.00   50
  7  ω     62.00  87.00   0.50    0.10    --   47.23-118.00-148.00   50
  8  ω   -122.00 -78.00   0.50    0.60    --  -90.25-118.00-148.00   88
  9  ω    -94.00 -68.00   0.50    0.60    --  -90.25 159.00  90.00   52
 10  ω   -100.00 -67.00   0.50    0.60    --  -90.25-159.00  58.00   66
 11  ω    -55.00 -30.00   0.50    0.60    --  -90.25 118.00 -62.00   50
 12  ω     91.00 116.00   0.50    0.60    --  100.91 159.00  90.00   50
 13  ω     69.00  94.00   0.50    0.60    --  100.91-159.00  58.00   50
 14  ω     35.00  70.00   0.50    0.60    --  100.91-118.00-148.00   70
 15  ω    109.00 135.00   0.50    0.60    --  100.91 118.00 -62.00   52
 16  ω    -12.00  34.00   0.50    0.10    --  -47.23  19.00  30.00   92
 17  ω    -66.00  -9.00   0.50    0.10    --  -47.23  57.00 -30.00  114
 18  ω    -42.00   0.00   0.50    0.10    --  -47.23  38.00 -60.00   84
 19  ω   -103.00 -26.00   0.50    0.10    --  -47.23 -57.00-150.00  154
 20  ω   -123.00 -75.00   0.50    0.10    --  -47.23-125.00 -30.00   96
 21  ω     -9.00  16.00   0.50    0.10    --   47.23 -19.00 -60.00   50
 22  ω    -24.00  65.00   0.50    0.10    --   47.23 -57.00 -90.00  178
 23  ω     93.00 121.00   0.50    0.10    --   47.23  77.00 -90.00   56
 24  ω     25.00  51.00   0.50    0.10    --   47.23  77.00 -90.00   52
 25  ω   -162.00-103.00   0.50    0.60    --  -90.25 -61.00-120.00  118
 26  ω   -116.00 -90.00   0.50    0.60    --  -90.25-111.00 -90.00   52
 27  ω   -156.00-121.00   0.50    0.60    --  -90.25-111.00 -90.00   70
 28  ω    -51.00 -26.00   0.50    0.60    --  -90.25  45.00 -60.00   50
 29  ω     42.00 103.00   0.50    0.60    --  100.91 -95.00-150.00  122
 30  ω     29.00 105.00   0.50    0.60    --  100.91-111.00 150.00  152
 31  ω     23.00  98.00   0.50    0.60    --  100.91-111.00  30.00  150
 32  ω     52.00 104.00   0.50    0.60    --  100.91-111.00  90.00  104
 33  ω     25.00  51.00   0.50    0.60    --  100.91 -45.00  90.00   52
 34  ω     24.00  49.00   0.50    0.60    --  100.91 -45.00  60.00   50
 35  ω     66.00 108.00   0.50    0.60    --  100.91-111.00   0.00   84
 36  ω     97.00 164.00   0.50    0.60    --  100.91  30.00  60.00  134
 37  ω     32.00  98.00   0.50    0.60    --  100.91 -95.00 150.00  132
 38  ω     28.00  96.00   0.50    0.60    --  100.91 -95.00 -60.00  136
 39  ω     23.00  49.00   0.50    0.60    --  100.91 -45.00 120.00   52
 40  ω     25.00 108.00   0.50    0.60    --  100.91-111.00-150.00  166
 41  ω     79.00 159.00   0.50    0.60    --  100.91  61.00   0.00  160
 42  ω    107.00 171.00   0.50    0.60    --  100.91  61.00  90.00  128
 43  ω     23.00  56.00   0.50    0.60    --  100.91-111.00-120.00   66
 44  ω     23.00  49.00   0.50    0.60    --  100.91 -45.00-150.00   52
 45  ω     51.00  77.00   0.50    0.60    --  100.91 -77.00-150.00   52
 46  ω     29.00 107.00   0.50    0.60    --  100.91-111.00 -60.00  156
 47  ω     25.00  51.00   0.50    0.60    --  100.91 -45.00 150.00   52
 48  ω     26.00  51.00   0.50    0.60    --  100.91 -45.00 -90.00   50
 49  ω     25.00  79.00   0.50    0.60    --  100.91 -95.00  30.00  108
 50  ω     23.00  96.00   0.50    0.60    --  100.91 -95.00  90.00  146
 51  ω    106.00 160.00   0.50    0.60    --  100.91 111.00  90.00  108
 52  ω     32.00  71.00   0.50    0.60    --  100.91 -61.00-150.00   78
 53  ω     83.00 108.00   0.50    0.60    --  100.91-111.00-120.00   50
 54  ω     30.00  58.00   0.50    0.60    --  100.91 -61.00  30.00   56
 55  ω     26.00  51.00   0.50    0.60    --  100.91-111.00  60.00   50
 56  ω     83.00 108.00   0.50    0.60    --  100.91-111.00  60.00   50
 57  ω     25.00  51.00   0.50    0.60    --  100.91 -45.00  30.00   52
 58  ω     26.00  51.00   0.50    0.60    --  100.91 -45.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7573
_reflns_number_total             8104
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.6089
_refine_diff_density_min         -0.7072
_refine_diff_density_rms         0.0858
_refine_ls_d_res_high            0.8011
_refine_ls_d_res_low             12.4845
_refine_ls_goodness_of_fit_ref   1.0241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.0241
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+4.5870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0434
_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:
 C3(H3a,H3b), C6(H6a,H6b), C100(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C32(H32), C16(H16), C64(H64), C66(H66), C65(H65), C12(H12),
 C46(H46), C26(H26), C36(H36), C62(H62), C22(H22), C56(H56), C34(H34), C13(H13),
  C44(H44), C23(H23), C43(H43), C25(H25), C15(H15), C24(H24), C53(H53),
 C14(H14), C52(H52), C63(H63), C33(H33), C35(H35), C54(H54), C45(H45), C55(H55)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.479454(6) 0.631396(4) 0.305521(5) 0.00968(3) Uani 1.000000 .
P1 P 0.40036(4) 0.70022(2) 0.38799(3) 0.01103(10) Uani 1.000000 .
P2 P 0.33255(4) 0.57567(2) 0.24432(3) 0.01060(10) Uani 1.000000 .
S1 S 0.59365(4) 0.56568(2) 0.24988(3) 0.01417(10) Uani 1.000000 .
Cl2 Cl 0.10732(5) 0.38517(4) 0.19811(4) 0.03492(15) Uani 1.000000 .
Cl1 Cl -0.00060(9) 0.31953(5) 0.32265(6) 0.0605(2) Uani 1.000000 .
O1 O 0.61828(12) 0.75829(7) 0.39412(10) 0.0154(3) Uani 1.000000 .
N1 N 0.63732(14) 0.66156(9) 0.34748(12) 0.0133(3) Uani 1.000000 .
O2 O 0.86765(15) 0.51930(9) 0.30403(12) 0.0281(4) Uani 1.000000 .
N2 N 0.79382(15) 0.61438(9) 0.31586(13) 0.0175(4) Uani 1.000000 .
C42 C 0.24035(18) 0.67760(10) 0.14284(14) 0.0157(4) Uani 1.000000 .
H42 H 0.29605(18) 0.69977(10) 0.17984(14) 0.0188(5) Uiso 1.000000 R
C11 C 0.48948(17) 0.70828(10) 0.50285(14) 0.0139(4) Uani 1.000000 .
C1 C 0.69325(17) 0.61717(10) 0.31104(14) 0.0136(4) Uani 1.000000 .
C41 C 0.22902(17) 0.61539(10) 0.15994(14) 0.0138(4) Uani 1.000000 .
C31 C 0.27074(17) 0.67895(10) 0.41161(14) 0.0138(4) Uani 1.000000 .
C61 C 0.27532(17) 0.53831(10) 0.33173(14) 0.0131(4) Uani 1.000000 .
C21 C 0.37329(17) 0.77784(10) 0.34254(14) 0.0140(4) Uani 1.000000 .
C32 C 0.26590(18) 0.64446(10) 0.48992(15) 0.0166(4) Uani 1.000000 .
H32 H 0.32901(18) 0.63228(10) 0.53046(15) 0.0199(5) Uiso 1.000000 R
C51 C 0.35845(17) 0.51176(10) 0.17183(14) 0.0143(4) Uani 1.000000 .
C16 C 0.50401(18) 0.76422(11) 0.55060(14) 0.0168(4) Uani 1.000000 .
H16 H 0.45945(18) 0.79738(11) 0.52900(14) 0.0202(5) Uiso 1.000000 R
C64 C 0.2007(2) 0.47638(11) 0.47009(16) 0.0225(5) Uani 1.000000 .
H64 H 0.1758(2) 0.45564(11) 0.51596(16) 0.0269(6) Uiso 1.000000 R
C66 C 0.34685(19) 0.51553(10) 0.41029(15) 0.0173(4) Uani 1.000000 .
H66 H 0.42010(19) 0.52100(10) 0.41658(15) 0.0207(5) Uiso 1.000000 R
C65 C 0.3097(2) 0.48489(11) 0.47890(15) 0.0208(5) Uani 1.000000 .
H65 H 0.3580(2) 0.47003(11) 0.53089(15) 0.0250(6) Uiso 1.000000 R
C12 C 0.55521(18) 0.65879(11) 0.53809(14) 0.0158(4) Uani 1.000000 .
H12 H 0.54456(18) 0.62088(11) 0.50826(14) 0.0190(5) Uiso 1.000000 R
C46 C 0.14622(18) 0.58218(11) 0.10247(14) 0.0169(4) Uani 1.000000 .
H46 H 0.13824(18) 0.54041(11) 0.11290(14) 0.0203(5) Uiso 1.000000 R
C3 C 0.79661(18) 0.71958(11) 0.43653(16) 0.0186(5) Uani 1.000000 .
H3a H 0.83782(18) 0.72238(11) 0.38927(16) 0.0223(5) Uiso 1.000000 R
H3b H 0.81835(18) 0.68242(11) 0.47211(16) 0.0223(5) Uiso 1.000000 R
C26 C 0.41458(18) 0.79828(11) 0.26876(14) 0.0161(4) Uani 1.000000 .
H26 H 0.45543(18) 0.77183(11) 0.24141(14) 0.0193(5) Uiso 1.000000 R
C36 C 0.17465(18) 0.69669(10) 0.35114(15) 0.0163(4) Uani 1.000000 .
H36 H 0.17633(18) 0.71966(10) 0.29854(15) 0.0196(5) Uiso 1.000000 R
C62 C 0.16565(18) 0.52972(10) 0.32371(15) 0.0160(4) Uani 1.000000 .
H62 H 0.11696(18) 0.54466(10) 0.27202(15) 0.0192(5) Uiso 1.000000 R
C22 C 0.31204(18) 0.81861(11) 0.38296(16) 0.0188(5) Uani 1.000000 .
H22 H 0.28357(18) 0.80550(11) 0.43210(16) 0.0226(5) Uiso 1.000000 R
C56 C 0.35508(19) 0.45115(11) 0.19976(16) 0.0196(5) Uani 1.000000 .
H56 H 0.34437(19) 0.44227(11) 0.25840(16) 0.0236(6) Uiso 1.000000 R
C5 C 0.83548(17) 0.56810(11) 0.26846(15) 0.0178(4) Uani 1.000000 .
C34 C 0.07304(19) 0.64578(11) 0.44821(17) 0.0218(5) Uani 1.000000 .
H34 H 0.00748(19) 0.63486(11) 0.46049(17) 0.0262(6) Uiso 1.000000 R
C13 C 0.63673(19) 0.66542(12) 0.61751(15) 0.0203(5) Uani 1.000000 .
H13 H 0.68107(19) 0.63228(12) 0.63972(15) 0.0244(6) Uiso 1.000000 R
C44 C 0.08800(19) 0.67373(12) 0.01431(15) 0.0207(5) Uani 1.000000 .
H44 H 0.04116(19) 0.69316(12) -0.03450(15) 0.0248(6) Uiso 1.000000 R
C4 C 0.82076(19) 0.77518(12) 0.50024(16) 0.0223(5) Uani 1.000000 .
H4a H 0.8070(14) 0.81220(12) 0.4641(2) 0.0335(7) Uiso 1.000000 GR
H4b H 0.7759(11) 0.7742(5) 0.5441(8) 0.0335(7) Uiso 1.000000 GR
H4c H 0.8946(4) 0.7742(5) 0.5327(10) 0.0335(7) Uiso 1.000000 GR
C23 C 0.2939(2) 0.87810(12) 0.35012(18) 0.0254(5) Uani 1.000000 .
H23 H 0.2539(2) 0.90495(12) 0.37774(18) 0.0305(6) Uiso 1.000000 R
C43 C 0.16946(19) 0.70706(11) 0.07111(15) 0.0186(5) Uani 1.000000 .
H43 H 0.17655(19) 0.74897(11) 0.06118(15) 0.0224(5) Uiso 1.000000 R
C2 C 0.67832(17) 0.71549(10) 0.39044(14) 0.0130(4) Uani 1.000000 .
C25 C 0.3951(2) 0.85805(12) 0.23569(16) 0.0226(5) Uani 1.000000 .
H25 H 0.4228(2) 0.87122(12) 0.18611(16) 0.0271(6) Uiso 1.000000 R
C15 C 0.58467(19) 0.77043(12) 0.63008(15) 0.0209(5) Uani 1.000000 .
H15 H 0.59396(19) 0.80783(12) 0.66141(15) 0.0251(6) Uiso 1.000000 R
C24 C 0.3350(2) 0.89806(11) 0.27591(18) 0.0259(5) Uani 1.000000 .
H24 H 0.3222(2) 0.93800(11) 0.25356(18) 0.0311(6) Uiso 1.000000 R
C53 C 0.38725(19) 0.47683(13) 0.02490(16) 0.0242(5) Uani 1.000000 .
H53 H 0.39790(19) 0.48545(13) -0.03383(16) 0.0290(6) Uiso 1.000000 R
C14 C 0.65169(19) 0.72131(12) 0.66333(15) 0.0213(5) Uani 1.000000 .
H14 H 0.70635(19) 0.72596(12) 0.71613(15) 0.0255(6) Uiso 1.000000 R
C52 C 0.37585(19) 0.52465(11) 0.08389(15) 0.0192(5) Uani 1.000000 .
H52 H 0.37976(19) 0.56525(11) 0.06502(15) 0.0230(5) Uiso 1.000000 R
C63 C 0.12890(19) 0.49883(11) 0.39287(16) 0.0196(5) Uani 1.000000 .
H63 H 0.05575(19) 0.49326(11) 0.38714(16) 0.0235(6) Uiso 1.000000 R
C33 C 0.16801(19) 0.62810(11) 0.50806(16) 0.0193(5) Uani 1.000000 .
H33 H 0.16603(19) 0.60515(11) 0.56062(16) 0.0231(6) Uiso 1.000000 R
C35 C 0.07688(18) 0.67998(11) 0.36974(16) 0.0208(5) Uani 1.000000 .
H35 H 0.01348(18) 0.69180(11) 0.32929(16) 0.0250(6) Uiso 1.000000 R
C54 C 0.38284(19) 0.41611(12) 0.05315(18) 0.0264(5) Uani 1.000000 .
H54 H 0.39012(19) 0.38417(12) 0.01324(18) 0.0316(7) Uiso 1.000000 R
C7 C 0.8749(2) 0.53243(12) 0.11678(17) 0.0261(5) Uani 1.000000 .
H7a H 0.8733(15) 0.5458(3) 0.0547(4) 0.0392(8) Uiso 1.000000 GR
H7b H 0.9456(6) 0.5184(6) 0.1455(8) 0.0392(8) Uiso 1.000000 GR
H7c H 0.8247(9) 0.4994(4) 0.1151(12) 0.0392(8) Uiso 1.000000 GR
C6 C 0.8447(2) 0.58572(12) 0.17200(16) 0.0234(5) Uani 1.000000 .
H6a H 0.7767(2) 0.60255(12) 0.13874(16) 0.0280(6) Uiso 1.000000 R
H6b H 0.8982(2) 0.61783(12) 0.17651(16) 0.0280(6) Uiso 1.000000 R
C45 C 0.07633(19) 0.61129(12) 0.03028(15) 0.0214(5) Uani 1.000000 .
H45 H 0.02143(19) 0.58907(12) -0.00765(15) 0.0257(6) Uiso 1.000000 R
C55 C 0.3677(2) 0.40324(11) 0.14024(17) 0.0246(5) Uani 1.000000 .
H55 H 0.3658(2) 0.36259(11) 0.15948(17) 0.0296(6) Uiso 1.000000 R
C100 C -0.0121(2) 0.37713(15) 0.23771(19) 0.0341(6) Uani 1.000000 .
H10a H -0.0290(2) 0.41601(15) 0.26328(19) 0.0409(7) Uiso 1.000000 R
H10b H -0.0705(2) 0.36694(15) 0.18578(19) 0.0409(7) Uiso 1.000000 R


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 2.3061(5) . ?
Pt1 P2 2.2494(5) . ?
Pt1 S1 2.3254(5) . ?
Pt1 N1 2.0834(18) . ?
P1 C11 1.831(2) . ?
P1 C31 1.833(2) . ?
P1 C21 1.820(2) . ?
P2 C41 1.821(2) . ?
P2 C61 1.818(2) . ?
P2 C51 1.831(2) . ?
S1 C1 1.783(2) . ?
Cl2 C100 1.768(3) . ?
Cl1 C100 1.757(3) . ?
O1 C2 1.216(3) . ?
N1 C1 1.382(3) . ?
N1 C2 1.380(3) . ?
O2 C5 1.214(3) . ?
N2 C1 1.276(3) . ?
N2 C5 1.400(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(3) . ?
C42 C43 1.388(3) . ?
C11 C16 1.397(3) . ?
C11 C12 1.393(3) . ?
C41 C46 1.401(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.403(3) . ?
C61 C66 1.399(3) . ?
C61 C62 1.396(3) . ?
C21 C26 1.391(3) . ?
C21 C22 1.405(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C51 C56 1.384(3) . ?
C51 C52 1.399(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.386(4) . ?
C64 C63 1.385(3) . ?
C66 H66 0.9300 . ?
C66 C65 1.387(3) . ?
C65 H65 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.393(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.383(3) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.521(3) . ?
C3 C2 1.518(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.390(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.391(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.397(3) . ?
C5 C6 1.510(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(4) . ?
C34 C35 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(3) . ?
C44 C45 1.391(4) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.393(4) . ?
C43 H43 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.388(4) . ?
C24 H24 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.387(3) . ?
C53 C54 1.389(4) . ?
C14 H14 0.9300 . ?
C52 H52 0.9300 . ?
C63 H63 0.9300 . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.377(4) . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C7 C6 1.518(3) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C45 H45 0.9300 . ?
C55 H55 0.9300 . ?
C100 H10a 0.9700 . ?
C100 H10b 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
P2 Pt1 P1 97.717(18) . . ?
S1 Pt1 P1 166.792(18) . . ?
S1 Pt1 P2 93.631(18) . . ?
N1 Pt1 P1 98.73(5) . . ?
N1 Pt1 P2 163.20(5) . . ?
N1 Pt1 S1 69.64(5) . . ?
C11 P1 Pt1 107.35(7) . . ?
C31 P1 Pt1 117.65(7) . . ?
C31 P1 C11 104.37(9) . . ?
C21 P1 Pt1 118.33(7) . . ?
C21 P1 C11 106.37(10) . . ?
C21 P1 C31 101.49(10) . . ?
C41 P2 Pt1 115.79(7) . . ?
C61 P2 Pt1 112.90(7) . . ?
C61 P2 C41 110.60(10) . . ?
C51 P2 Pt1 113.46(7) . . ?
C51 P2 C41 99.04(10) . . ?
C51 P2 C61 103.62(10) . . ?
C1 S1 Pt1 82.55(7) . . ?
C1 N1 Pt1 102.63(13) . . ?
C2 N1 Pt1 130.36(14) . . ?
C2 N1 C1 126.57(18) . . ?
C5 N2 C1 120.09(19) . . ?
C41 C42 H42 119.64(13) . . ?
C43 C42 H42 119.64(14) . . ?
C43 C42 C41 120.7(2) . . ?
C16 C11 P1 122.51(17) . . ?
C12 C11 P1 118.15(16) . . ?
C12 C11 C16 118.8(2) . . ?
N1 C1 S1 105.14(15) . . ?
N2 C1 S1 126.63(17) . . ?
N2 C1 N1 128.2(2) . . ?
C42 C41 P2 119.75(17) . . ?
C46 C41 P2 120.47(17) . . ?
C46 C41 C42 119.1(2) . . ?
C32 C31 P1 120.49(17) . . ?
C36 C31 P1 120.75(17) . . ?
C36 C31 C32 118.8(2) . . ?
C66 C61 P2 117.17(17) . . ?
C62 C61 P2 124.05(16) . . ?
C62 C61 C66 118.8(2) . . ?
C26 C21 P1 120.81(17) . . ?
C22 C21 P1 120.31(17) . . ?
C22 C21 C26 118.9(2) . . ?
H32 C32 C31 119.62(13) . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.62(14) . . ?
C56 C51 P2 121.59(17) . . ?
C52 C51 P2 118.87(17) . . ?
C52 C51 C56 119.4(2) . . ?
H16 C16 C11 119.91(13) . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.91(14) . . ?
C65 C64 H64 120.06(13) . . ?
C63 C64 H64 120.06(14) . . ?
C63 C64 C65 119.9(2) . . ?
H66 C66 C61 119.64(13) . . ?
C65 C66 C61 120.7(2) . . ?
C65 C66 H66 119.64(14) . . ?
C66 C65 C64 120.1(2) . . ?
H65 C65 C64 119.96(13) . . ?
H65 C65 C66 119.96(14) . . ?
H12 C12 C11 119.63(13) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.63(14) . . ?
H46 C46 C41 119.89(13) . . ?
C45 C46 C41 120.2(2) . . ?
C45 C46 H46 119.89(14) . . ?
H3b C3 H3a 108.0 . . ?
C4 C3 H3a 109.31(13) . . ?
C4 C3 H3b 109.31(13) . . ?
C2 C3 H3a 109.31(11) . . ?
C2 C3 H3b 109.31(12) . . ?
C2 C3 C4 111.58(19) . . ?
H26 C26 C21 119.82(13) . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.82(14) . . ?
H36 C36 C31 119.94(13) . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 119.94(14) . . ?
H62 C62 C61 119.89(12) . . ?
C63 C62 C61 120.2(2) . . ?
C63 C62 H62 119.89(14) . . ?
H22 C22 C21 119.82(13) . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.82(15) . . ?
H56 C56 C51 119.87(13) . . ?
C55 C56 C51 120.3(2) . . ?
C55 C56 H56 119.87(15) . . ?
N2 C5 O2 122.7(2) . . ?
C6 C5 O2 122.7(2) . . ?
C6 C5 N2 114.4(2) . . ?
C33 C34 H34 120.32(14) . . ?
C35 C34 H34 120.32(14) . . ?
C35 C34 C33 119.4(2) . . ?
H13 C13 C12 120.02(14) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.02(14) . . ?
C43 C44 H44 119.97(13) . . ?
C45 C44 H44 119.97(13) . . ?
C45 C44 C43 120.1(2) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H23 C23 C22 119.82(15) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.82(15) . . ?
C44 C43 C42 119.7(2) . . ?
H43 C43 C42 120.13(14) . . ?
H43 C43 C44 120.13(13) . . ?
N1 C2 O1 119.43(19) . . ?
C3 C2 O1 120.86(19) . . ?
C3 C2 N1 119.64(19) . . ?
H25 C25 C26 119.74(14) . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.74(14) . . ?
H15 C15 C16 119.70(14) . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.70(13) . . ?
C25 C24 C23 119.5(2) . . ?
H24 C24 C23 120.25(15) . . ?
H24 C24 C25 120.25(14) . . ?
C52 C53 H53 119.86(15) . . ?
C54 C53 H53 119.86(14) . . ?
C54 C53 C52 120.3(2) . . ?
C15 C14 C13 119.6(2) . . ?
H14 C14 C13 120.18(14) . . ?
H14 C14 C15 120.18(13) . . ?
C53 C52 C51 119.9(2) . . ?
H52 C52 C51 120.04(14) . . ?
H52 C52 C53 120.04(15) . . ?
C62 C63 C64 120.4(2) . . ?
H63 C63 C64 119.82(14) . . ?
H63 C63 C62 119.82(14) . . ?
C34 C33 C32 120.4(2) . . ?
H33 C33 C32 119.80(14) . . ?
H33 C33 C34 119.80(14) . . ?
C34 C35 C36 120.6(2) . . ?
H35 C35 C36 119.69(14) . . ?
H35 C35 C34 119.69(14) . . ?
H54 C54 C53 120.02(14) . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.02(15) . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C6 C7 H7a 109.5 . . ?
C6 C7 H7b 109.5 . . ?
C6 C7 H7c 109.5 . . ?
C7 C6 C5 113.6(2) . . ?
H6a C6 C5 108.83(13) . . ?
H6a C6 C7 108.83(14) . . ?
H6b C6 C5 108.83(13) . . ?
H6b C6 C7 108.83(14) . . ?
H6b C6 H6a 107.7 . . ?
C44 C45 C46 120.1(2) . . ?
H45 C45 C46 119.94(14) . . ?
H45 C45 C44 119.94(13) . . ?
C54 C55 C56 120.1(2) . . ?
H55 C55 C56 119.95(15) . . ?
H55 C55 C54 119.95(15) . . ?
Cl1 C100 Cl2 111.70(16) . . ?
H10a C100 Cl2 109.28(11) . . ?
H10a C100 Cl1 109.28(10) . . ?
H10b C100 Cl2 109.28(9) . . ?
H10b C100 Cl1 109.28(10) . . ?
H10b C100 H10a 107.9 . . ?


_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
;
