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

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

data_16023_kmv288_1
_database_code_depnum_ccdc_archive 'CCDC 2133432'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H48 Cl2 N6 Pt2'
_chemical_formula_sum            'C45 H48 Cl2 N6 Pt2'
_chemical_formula_weight         1133.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H27 Cl1 N4 Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.50970(10)
_cell_length_b                   8.75810(10)
_cell_length_c                   33.6683(2)
_cell_angle_alpha                92.1540(10)
_cell_angle_beta                 90.2040(10)
_cell_angle_gamma                92.1370(10)
_cell_volume                     2211.26(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31506
_cell_measurement_temperature    296.8(8)
_cell_measurement_theta_max      76.5750
_cell_measurement_theta_min      2.6110
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    13.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44150
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.8(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  20.00   0.50    0.40    --  -47.20  35.00 -15.00   88
  2  ω    -41.00  23.00   0.50    0.40    --  -47.20  37.00 120.00  128
  3  ω    -58.00 -33.00   0.50    1.20    -- -106.00 129.00 -42.41   50
  4  ω    -61.00 -35.00   0.50    1.20    -- -106.00 110.00 -88.28   52
  5  ω    -58.00 -33.00   0.50    1.20    -- -106.00 125.00-120.00   50
  6  ω    -69.00 -43.00   0.50    1.20    -- -106.00  77.00-120.00   52
  7  ω    -91.00 -53.00   0.50    1.20    -- -106.00 125.00-150.00   76
  8  ω   -108.00 -69.00   0.50    1.20    -- -106.00 110.00 -88.28   78
  9  ω    -70.00 -33.00   0.50    1.20    -- -106.00  61.00   0.00   74
 10  ω    -67.00  25.00   0.50    0.40    --  -47.20  77.00 -30.00  184
 11  ω     37.00 116.00   0.50    0.40    --   47.20  35.00 -15.00  158
 12  ω    109.00 146.00   0.50    1.20    --  107.75  35.00 -15.00   74
 13  ω     95.00 167.00   0.50    1.20    --  107.75  15.00  60.00  144
 14  ω    143.00 169.00   0.50    1.20    --  107.75  15.00 120.00   52
 15  ω    101.00 139.00   0.50    1.20    --  107.75  15.00 120.00   76
 16  ω     73.00 105.00   0.50    1.20    --  107.75 -94.00 150.00   64
 17  ω     71.00 111.00   0.50    1.20    --  107.75-125.00  30.00   80
 18  ω     42.00 103.00   0.50    1.20    --  107.75 -94.00 -60.00  122
 19  ω     48.00  81.00   0.50    1.20    --  107.75 -77.00-150.00   66
 20  ω     45.00  74.00   0.50    1.20    --  107.75 -94.00-180.00   58
 21  ω     35.00  71.00   0.50    1.20    --  107.75 -61.00-150.00   72
 22  ω     41.00  90.00   0.50    1.20    --  107.75-125.00 -60.00   98
 23  ω     36.00  61.00   0.50    1.20    --  107.75 -61.00  30.00   50
 24  ω     36.00  81.00   0.50    1.20    --  107.75 -77.00  60.00   90
 25  ω     46.00 102.00   0.50    1.20    --  107.75 -94.00  30.00  112
 26  ω     38.00  68.00   0.50    1.20    --  107.75-125.00 150.00   60
 27  ω     40.00  67.00   0.50    1.20    --  107.75 -61.00   0.00   54
 28  ω     39.00  66.00   0.50    1.20    --  107.75 -61.00 -30.00   54
 29  ω     50.00  76.00   0.50    0.40    --   47.20-125.00-150.00   52
 30  ω    -17.00   8.00   0.50    0.40    --   47.20 -35.00-172.00   50
 31  ω    -18.00  58.00   0.50    0.40    --   47.20 -57.00-180.00  152
 32  ω    101.00 176.00   0.50    1.20    --  107.75  30.00-180.00  150
 33  ω     95.00 160.00   0.50    1.20    --  107.75  45.00-150.00  130
 34  ω     89.00 114.00   0.50    0.40    --   47.20 125.00-180.00   50
 35  ω     85.00 178.00   0.50    1.20    --  107.75  77.00 -90.00  186
 36  ω    -69.00 -40.00   0.50    1.20    -- -106.00  61.00 150.00   58
 37  ω    -91.00 -41.00   0.50    1.20    -- -106.00  77.00  90.00  100
 38  ω   -108.00 -33.00   0.50    1.20    -- -106.00 110.00 126.46  150
 39  ω   -112.00 -46.00   0.50    1.20    -- -106.00 125.00 150.00  132
 40  ω   -107.00 -34.00   0.50    1.20    -- -106.00 106.00  80.53  146
 41  ω   -107.00 -70.00   0.50    1.20    -- -106.00 107.00   3.12   74
 42  ω   -107.00 -82.00   0.50    1.20    -- -106.00 111.00  36.76   50
 43  ω   -117.00 -89.00   0.50    1.20    -- -106.00 135.00  84.26   56
 44  ω   -124.00 -82.00   0.50    1.20    -- -106.00 142.00  47.74   84
 45  ω   -120.00 -36.00   0.50    1.20    -- -106.00 136.00 -90.93  168
 46  ω   -105.00 -79.00   0.50    1.20    -- -106.00 125.00-120.00   52
 47  ω   -108.00 -64.00   0.50    1.20    -- -106.00 111.00-176.93   88
 48  ω   -119.00 -45.00   0.50    0.40    --  -47.20 -35.00-172.00  148
 49  ω   -123.00 -97.00   0.50    1.20    -- -106.00 141.00 179.62   52
 50  ω   -129.00-104.00   0.50    1.20    -- -106.00 -45.00  60.00   50
 51  ω   -160.00 -98.00   0.50    1.20    -- -106.00 -30.00 -90.00  124
 52  ω   -172.00-120.00   0.50    1.20    -- -106.00 -35.00-172.00  104
 53  ω    -27.00  -1.00   0.50    0.40    --  -47.20  35.00 -15.00   52
 54  ω    -52.00 -27.00   0.50    0.40    --   10.00 150.00  28.72   50
 55  ω    -13.00  21.00   0.50    0.40    --   18.00 100.00  86.79   68
 56  ω     -4.00  21.00   0.50    0.40    --   22.00  85.00-107.90   50
 57  ω     -2.00  23.00   0.50    0.40    --   30.00  96.00-148.24   50
 58  ω     12.00  37.00   0.50    0.40    --   42.00  92.00 168.92   50
 59  ω     16.00  42.00   0.50    0.40    --   42.00  89.00 -46.89   52
 60  ω     23.00  49.00   0.50    0.40    --   46.00  79.00  55.59   52
 61  ω    -50.00 -24.00   0.50    0.40    --  -47.20 -77.00  30.00   52
 62  ω     35.00  62.00   0.50    0.40    --   47.20  37.00-180.00   54
 63  ω     27.00  80.00   0.50    0.40    --   50.00  78.00 -98.53  106
 64  ω     30.00  55.00   0.50    0.40    --   54.00  80.00  95.50   50
 65  ω     30.00  66.00   0.50    0.40    --   54.00  80.00-152.06   72
 66  ω     31.00  56.00   0.50    0.40    --   54.00  77.00-169.54   50
 67  ω     31.00  57.00   0.50    0.40    --   54.00  79.00 130.90   52
 68  ω     96.00 124.00   0.50    0.40    --   54.00  79.00  21.63   56
 69  ω     30.00  56.00   0.50    0.40    --   54.00  79.00  21.63   52
 70  ω     34.00  60.00   0.50    0.40    --   58.00  79.00 -23.51   52
 71  ω     35.00  64.00   0.50    0.40    --   58.00  78.00 -74.13   58
 72  ω     35.00  64.00   0.50    0.40    --   58.00  77.00-144.56   58
 73  ω     36.00  62.00   0.50    0.40    --   58.00  76.00  71.32   52
 74  ω     40.00  66.00   0.50    0.40    --   62.00  76.00-110.94   52
 75  ω     38.00  63.00   0.50    0.40    --   62.00  80.00 139.31   50
 76  ω     39.00  65.00   0.50    0.40    --   62.00  78.00  84.81   52
 77  ω     43.00  81.00   0.50    0.40    --   66.00  78.00 -98.42   76
 78  ω     42.00  68.00   0.50    0.40    --   66.00  79.00 -64.71   52
 79  ω     43.00  69.00   0.50    0.40    --   66.00  78.00 110.80   52
 80  ω     42.00  68.00   0.50    0.40    --   66.00  79.00  20.13   52
 81  ω    -76.00 -51.00   0.50    0.40    --  -70.00 -68.00 161.72   50
 82  ω     47.00  72.00   0.50    0.40    --   70.00  78.00 -37.75   50
 83  ω     48.00  81.00   0.50    0.40    --   70.00  76.00 -16.55   66
 84  ω     48.00  74.00   0.50    0.40    --   70.00  77.00 158.33   52
 85  ω    -79.00 -53.00   0.50    0.40    --  -74.00 -74.00 167.63   52
 86  ω    -79.00 -53.00   0.50    0.40    --  -74.00 -73.00  27.01   52
 87  ω    -78.00 -64.50   0.50    0.40    --  -74.00 -73.00-168.76   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1626618000
_diffrn_orient_matrix_UB_12      0.1021580000
_diffrn_orient_matrix_UB_13      0.0009088000
_diffrn_orient_matrix_UB_21      -0.1109072000
_diffrn_orient_matrix_UB_22      -0.1271972000
_diffrn_orient_matrix_UB_23      0.0198760000
_diffrn_orient_matrix_UB_31      0.0581683000
_diffrn_orient_matrix_UB_32      0.0664342000
_diffrn_orient_matrix_UB_33      0.0412412000
_diffrn_oxdiff_digest_frames     
;
013b7150c44ff553883fde7551b7f0d25f000329bcc
;
_diffrn_oxdiff_digest_hkl        
;
0161ede3c2e07ac1bed2f9434edbe96b95ca5e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6680
_reflns_number_total             7053
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.695
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+10.6451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99821(17)
 0.00179(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C29(H29), C5(H5), C6(H6), C20(H20), C31(H31), C3(H3), C4(H4),
 C39(H39), C13(H13), C41(H41), C11(H11)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.19452(3) 0.33602(3) 0.82218(2) 0.03701(9) Uani 1 1 d . . . . .
Pt2 Pt 0.29581(3) 0.46296(3) 0.68731(2) 0.03648(9) Uani 1 1 d . . . . .
Cl1 Cl 0.1058(3) 0.1840(2) 0.87518(5) 0.0641(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1631(3) 0.2897(2) 0.63821(5) 0.0608(5) Uani 1 1 d . . . . .
N3 N 0.3796(6) 0.5566(5) 0.76767(14) 0.0361(11) Uani 1 1 d . . . . .
N2 N 0.0355(6) 0.2191(5) 0.78138(14) 0.0369(11) Uani 1 1 d . . . . .
N1 N 0.1887(6) 0.3809(5) 0.73871(13) 0.0347(10) Uani 1 1 d . . . . .
N4 N 0.5150(7) 0.7232(6) 0.72612(15) 0.0417(12) Uani 1 1 d . . . . .
N5 N 0.3909(9) 0.5097(7) 0.89019(17) 0.0592(16) Uani 1 1 d . . . . .
C7 C 0.4150(8) 0.6042(7) 0.72762(17) 0.0362(13) Uani 1 1 d . . . . .
C1 C 0.2619(8) 0.4401(6) 0.77283(17) 0.0354(13) Uani 1 1 d . . . . .
N6 N 0.4543(9) 0.5772(7) 0.61022(16) 0.0594(16) Uani 1 1 d . . . . .
C2 C 0.0515(8) 0.2717(6) 0.74445(17) 0.0368(13) Uani 1 1 d . . . . .
C23 C 0.3690(9) 0.7727(7) 0.81546(19) 0.0474(16) Uani 1 1 d . . . . .
C27 C 0.5703(8) 0.7888(7) 0.69056(18) 0.0403(14) Uani 1 1 d . . . . .
C8 C 0.3293(9) 0.4528(8) 0.86225(18) 0.0458(15) Uani 1 1 d . . . . .
C18 C 0.4599(8) 0.6471(7) 0.79999(18) 0.0401(14) Uani 1 1 d . . . . .
C36 C 0.4045(9) 0.5442(8) 0.6410(2) 0.0496(16) Uani 1 1 d . . . . .
C19 C 0.6287(8) 0.6141(8) 0.81316(19) 0.0457(15) Uani 1 1 d . . . . .
C22 C 0.4559(11) 0.8639(8) 0.8453(2) 0.0583(19) Uani 1 1 d . . . . .
H22 H 0.398709 0.948144 0.856050 0.070 Uiso 1 1 calc R . . . .
C30 C 0.6982(10) 0.9394(8) 0.62401(19) 0.0509(17) Uani 1 1 d . . . . .
C29 C 0.7979(10) 0.8338(8) 0.6428(2) 0.0558(18) Uani 1 1 d . . . . .
H29 H 0.910555 0.813351 0.632998 0.067 Uiso 1 1 calc R . . . .
C5 C -0.2112(10) 0.0589(8) 0.7618(2) 0.0557(18) Uani 1 1 d . . . . .
H5 H -0.297698 -0.015290 0.767817 0.067 Uiso 1 1 calc R . . . .
C28 C 0.7378(9) 0.7578(8) 0.6753(2) 0.0492(16) Uani 1 1 d . . . . .
C6 C -0.0934(9) 0.1138(7) 0.78976(19) 0.0471(15) Uani 1 1 d . . . . .
H6 H -0.101351 0.078084 0.815381 0.057 Uiso 1 1 calc R . . . .
C20 C 0.7067(9) 0.7109(9) 0.8427(2) 0.0564(19) Uani 1 1 d . . . . .
H20 H 0.820578 0.691395 0.851701 0.068 Uiso 1 1 calc R . . . .
C9 C 0.4654(11) 0.5791(8) 0.92508(19) 0.0559(19) Uani 1 1 d . . . . .
C31 C 0.5327(10) 0.9685(8) 0.6397(2) 0.0525(17) Uani 1 1 d . . . . .
H31 H 0.464132 1.040490 0.627814 0.063 Uiso 1 1 calc R . . . .
C3 C -0.0699(9) 0.2209(8) 0.71524(19) 0.0493(16) Uani 1 1 d . . . . .
H3 H -0.062337 0.258508 0.689815 0.059 Uiso 1 1 calc R . . . .
C32 C 0.4645(9) 0.8954(7) 0.6724(2) 0.0470(15) Uani 1 1 d . . . . .
C4 C -0.2004(10) 0.1150(8) 0.7241(2) 0.0585(19) Uani 1 1 d . . . . .
H4 H -0.282289 0.080726 0.704729 0.070 Uiso 1 1 calc R . . . .
C37 C 0.5128(11) 0.6226(9) 0.5730(2) 0.0567(19) Uani 1 1 d . . . . .
C26 C 0.1872(10) 0.8080(9) 0.8011(3) 0.068(2) Uani 1 1 d . . . . .
H26A H 0.195847 0.851384 0.775418 0.101 Uiso 1 1 calc GR . . . .
H26B H 0.134750 0.879742 0.819470 0.101 Uiso 1 1 calc GR . . . .
H26C H 0.114187 0.715688 0.799328 0.101 Uiso 1 1 calc GR . . . .
C21 C 0.6216(11) 0.8332(9) 0.8590(2) 0.062(2) Uani 1 1 d . . . . .
C24 C 0.7216(10) 0.4770(10) 0.7966(2) 0.067(2) Uani 1 1 d . . . . .
H24A H 0.665524 0.385690 0.806434 0.100 Uiso 1 1 calc GR . . . .
H24B H 0.844467 0.483217 0.804688 0.100 Uiso 1 1 calc GR . . . .
H24C H 0.714202 0.474299 0.768117 0.100 Uiso 1 1 calc GR . . . .
C38 C 0.6748(13) 0.5705(9) 0.5595(2) 0.068(2) Uani 1 1 d . . . . .
C33 C 0.8503(11) 0.6436(11) 0.6957(3) 0.077(3) Uani 1 1 d . . . . .
H33A H 0.869461 0.676517 0.722996 0.115 Uiso 1 1 calc GR . . . .
H33B H 0.963012 0.637028 0.682544 0.115 Uiso 1 1 calc GR . . . .
H33C H 0.789739 0.545075 0.694631 0.115 Uiso 1 1 calc GR . . . .
C10 C 0.6287(13) 0.5301(10) 0.9376(2) 0.070(2) Uani 1 1 d . . . . .
C12 C 0.6114(18) 0.7155(12) 0.9927(2) 0.088(3) Uani 1 1 d . . . . .
C14 C 0.3696(12) 0.6913(10) 0.9451(2) 0.067(2) Uani 1 1 d . . . . .
C39 C 0.7285(14) 0.6220(11) 0.5225(3) 0.080(3) Uani 1 1 d . . . . .
H39 H 0.836274 0.589899 0.512290 0.095 Uiso 1 1 calc R . . . .
C13 C 0.4491(16) 0.7566(11) 0.9791(3) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.389314 0.831786 0.993400 0.101 Uiso 1 1 calc R . . . .
C42 C 0.4056(11) 0.7175(10) 0.5517(2) 0.065(2) Uani 1 1 d . . . . .
C34 C 0.7695(13) 1.0192(10) 0.5879(2) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.874142 1.080330 0.595164 0.110 Uiso 1 1 calc GR . . . .
H34B H 0.680367 1.083626 0.577824 0.110 Uiso 1 1 calc GR . . . .
H34C H 0.799291 0.944204 0.567669 0.110 Uiso 1 1 calc GR . . . .
C15 C 0.7242(16) 0.4075(14) 0.9160(3) 0.103(3) Uani 1 1 d . . . . .
H15A H 0.747415 0.327221 0.933732 0.154 Uiso 1 1 calc GR . . . .
H15B H 0.834933 0.448658 0.906064 0.154 Uiso 1 1 calc GR . . . .
H15C H 0.652107 0.367106 0.894145 0.154 Uiso 1 1 calc GR . . . .
C25 C 0.7089(15) 0.9309(11) 0.8926(2) 0.093(3) Uani 1 1 d . . . . .
H25A H 0.673059 1.034565 0.890908 0.139 Uiso 1 1 calc GR . . . .
H25B H 0.836144 0.927873 0.890317 0.139 Uiso 1 1 calc GR . . . .
H25C H 0.672578 0.891914 0.917678 0.139 Uiso 1 1 calc GR . . . .
C41 C 0.4699(14) 0.7612(11) 0.5153(2) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.400626 0.823032 0.500141 0.093 Uiso 1 1 calc R . . . .
C11 C 0.6977(15) 0.6041(13) 0.9728(3) 0.090(3) Uani 1 1 d . . . . .
H11 H 0.806681 0.574753 0.982594 0.108 Uiso 1 1 calc R . . . .
C35 C 0.2882(10) 0.9368(10) 0.6901(3) 0.069(2) Uani 1 1 d . . . . .
H35A H 0.220621 0.845132 0.695909 0.104 Uiso 1 1 calc GR . . . .
H35B H 0.223242 0.994256 0.671547 0.104 Uiso 1 1 calc GR . . . .
H35C H 0.308141 0.997328 0.714188 0.104 Uiso 1 1 calc GR . . . .
C40 C 0.6298(16) 0.7183(11) 0.5005(2) 0.081(3) Uani 1 1 d . . . . .
C43 C 0.7822(16) 0.4665(12) 0.5831(3) 0.101(3) Uani 1 1 d . . . . .
H43A H 0.812913 0.515643 0.608275 0.151 Uiso 1 1 calc GR . . . .
H43B H 0.888975 0.443112 0.568887 0.151 Uiso 1 1 calc GR . . . .
H43C H 0.713842 0.373760 0.587302 0.151 Uiso 1 1 calc GR . . . .
C45 C 0.2304(13) 0.7664(13) 0.5672(3) 0.090(3) Uani 1 1 d . . . . .
H45A H 0.164723 0.679530 0.576969 0.135 Uiso 1 1 calc GR . . . .
H45B H 0.164032 0.809886 0.546314 0.135 Uiso 1 1 calc GR . . . .
H45C H 0.249559 0.841464 0.588506 0.135 Uiso 1 1 calc GR . . . .
C17 C 0.1908(14) 0.7370(14) 0.9305(3) 0.102(3) Uani 1 1 d . . . . .
H17A H 0.205808 0.793024 0.906688 0.152 Uiso 1 1 calc GR . . . .
H17B H 0.135766 0.800225 0.950501 0.152 Uiso 1 1 calc GR . . . .
H17C H 0.116529 0.647129 0.924933 0.152 Uiso 1 1 calc GR . . . .
C16 C 0.695(2) 0.7927(15) 1.0298(3) 0.143(6) Uani 1 1 d . . . . .
H16A H 0.713916 0.900044 1.025795 0.215 Uiso 1 1 calc GR . . . .
H16B H 0.807497 0.748294 1.035092 0.215 Uiso 1 1 calc GR . . . .
H16C H 0.617306 0.778481 1.052028 0.215 Uiso 1 1 calc GR . . . .
C44 C 0.7016(18) 0.7711(15) 0.4611(3) 0.119(4) Uani 1 1 d . . . . .
H44A H 0.828648 0.786789 0.462935 0.179 Uiso 1 1 calc GR . . . .
H44B H 0.648663 0.865271 0.454679 0.179 Uiso 1 1 calc GR . . . .
H44C H 0.673138 0.694720 0.440597 0.179 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3498(17) . ?
Pt1 N2 2.038(5) . ?
Pt1 C1 1.983(6) . ?
Pt1 C8 1.924(6) . ?
Pt2 Cl2 2.3907(16) . ?
Pt2 N1 2.054(5) . ?
Pt2 C7 1.989(5) . ?
Pt2 C36 1.912(7) . ?
N3 C7 1.449(8) . ?
N3 C1 1.341(7) . ?
N3 C18 1.439(7) . ?
N2 C2 1.347(8) . ?
N2 C6 1.350(8) . ?
N1 C1 1.349(8) . ?
N1 C2 1.398(7) . ?
N4 C7 1.264(8) . ?
N4 C27 1.405(8) . ?
N5 C8 1.136(8) . ?
N5 C9 1.407(9) . ?
N6 C36 1.145(8) . ?
N6 C37 1.395(8) . ?
C2 C3 1.388(9) . ?
C23 C18 1.401(9) . ?
C23 C22 1.403(10) . ?
C23 C26 1.493(10) . ?
C27 C28 1.392(9) . ?
C27 C32 1.405(9) . ?
C18 C19 1.386(9) . ?
C19 C20 1.396(9) . ?
C19 C24 1.502(10) . ?
C22 C21 1.365(12) . ?
C30 C29 1.382(10) . ?
C30 C31 1.381(10) . ?
C30 C34 1.516(10) . ?
C29 C28 1.372(10) . ?
C5 C6 1.353(10) . ?
C5 C4 1.378(10) . ?
C28 C33 1.515(10) . ?
C20 C21 1.365(11) . ?
C9 C10 1.384(12) . ?
C9 C14 1.394(12) . ?
C31 C32 1.384(9) . ?
C3 C4 1.365(10) . ?
C32 C35 1.505(10) . ?
C37 C38 1.388(12) . ?
C37 C42 1.396(12) . ?
C21 C25 1.524(10) . ?
C38 C39 1.395(11) . ?
C38 C43 1.488(13) . ?
C10 C15 1.484(14) . ?
C10 C11 1.417(12) . ?
C12 C13 1.365(15) . ?
C12 C11 1.350(15) . ?
C12 C16 1.523(12) . ?
C14 C13 1.383(12) . ?
C14 C17 1.503(14) . ?
C39 C40 1.379(14) . ?
C42 C41 1.380(11) . ?
C42 C45 1.490(13) . ?
C41 C40 1.362(14) . ?
C40 C44 1.516(11) . ?

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
N2 Pt1 Cl1 94.46(14) . . ?
C1 Pt1 Cl1 172.41(17) . . ?
C1 Pt1 N2 78.8(2) . . ?
C8 Pt1 Cl1 84.4(2) . . ?
C8 Pt1 N2 175.8(3) . . ?
C8 Pt1 C1 102.6(3) . . ?
N1 Pt2 Cl2 101.57(14) . . ?
C7 Pt2 Cl2 177.86(18) . . ?
C7 Pt2 N1 79.3(2) . . ?
C36 Pt2 Cl2 81.0(2) . . ?
C36 Pt2 N1 177.2(2) . . ?
C36 Pt2 C7 98.0(3) . . ?
C1 N3 C7 118.6(5) . . ?
C1 N3 C18 123.5(5) . . ?
C18 N3 C7 117.7(5) . . ?
C2 N2 Pt1 113.4(4) . . ?
C2 N2 C6 120.5(5) . . ?
C6 N2 Pt1 125.4(4) . . ?
C1 N1 Pt2 115.7(4) . . ?
C1 N1 C2 113.7(5) . . ?
C2 N1 Pt2 130.6(4) . . ?
C7 N4 C27 123.9(5) . . ?
C8 N5 C9 179.3(7) . . ?
N3 C7 Pt2 111.5(4) . . ?
N4 C7 Pt2 134.7(5) . . ?
N4 C7 N3 113.7(5) . . ?
N3 C1 Pt1 129.5(4) . . ?
N3 C1 N1 113.9(5) . . ?
N1 C1 Pt1 116.5(4) . . ?
C36 N6 C37 178.0(8) . . ?
N2 C2 N1 116.3(5) . . ?
N2 C2 C3 119.4(5) . . ?
C3 C2 N1 124.2(6) . . ?
C18 C23 C22 117.1(7) . . ?
C18 C23 C26 121.7(6) . . ?
C22 C23 C26 121.2(6) . . ?
C28 C27 N4 119.5(6) . . ?
C28 C27 C32 120.0(6) . . ?
C32 C27 N4 120.2(6) . . ?
N5 C8 Pt1 168.7(6) . . ?
C23 C18 N3 118.6(6) . . ?
C19 C18 N3 119.4(5) . . ?
C19 C18 C23 121.9(6) . . ?
N6 C36 Pt2 170.0(6) . . ?
C18 C19 C20 117.6(6) . . ?
C18 C19 C24 120.7(6) . . ?
C20 C19 C24 121.6(6) . . ?
C21 C22 C23 122.2(7) . . ?
C29 C30 C34 120.8(7) . . ?
C31 C30 C29 117.1(6) . . ?
C31 C30 C34 122.1(7) . . ?
C28 C29 C30 122.7(7) . . ?
C6 C5 C4 118.7(6) . . ?
C27 C28 C33 119.0(6) . . ?
C29 C28 C27 119.1(6) . . ?
C29 C28 C33 121.8(7) . . ?
N2 C6 C5 121.6(6) . . ?
C21 C20 C19 122.3(7) . . ?
C10 C9 N5 117.7(7) . . ?
C10 C9 C14 124.1(7) . . ?
C14 C9 N5 118.2(7) . . ?
C30 C31 C32 122.9(7) . . ?
C4 C3 C2 119.4(6) . . ?
C27 C32 C35 120.4(6) . . ?
C31 C32 C27 118.1(6) . . ?
C31 C32 C35 121.4(6) . . ?
C3 C4 C5 120.3(6) . . ?
N6 C37 C42 118.3(7) . . ?
C38 C37 N6 117.8(8) . . ?
C38 C37 C42 123.8(7) . . ?
C22 C21 C25 120.8(8) . . ?
C20 C21 C22 118.9(6) . . ?
C20 C21 C25 120.3(9) . . ?
C37 C38 C39 115.4(9) . . ?
C37 C38 C43 121.7(8) . . ?
C39 C38 C43 122.9(9) . . ?
C9 C10 C15 122.5(8) . . ?
C9 C10 C11 115.3(9) . . ?
C11 C10 C15 122.2(10) . . ?
C13 C12 C16 121.0(12) . . ?
C11 C12 C13 119.2(8) . . ?
C11 C12 C16 119.8(12) . . ?
C9 C14 C17 121.5(8) . . ?
C13 C14 C9 116.0(9) . . ?
C13 C14 C17 122.5(9) . . ?
C40 C39 C38 123.3(9) . . ?
C12 C13 C14 122.8(10) . . ?
C37 C42 C45 121.4(7) . . ?
C41 C42 C37 116.3(8) . . ?
C41 C42 C45 122.3(9) . . ?
C40 C41 C42 123.4(9) . . ?
C12 C11 C10 122.5(10) . . ?
C39 C40 C44 119.3(10) . . ?
C41 C40 C39 117.8(8) . . ?
C41 C40 C44 122.8(10) . . ?

_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 1.722
_oxdiff_exptl_absorpt_empirical_full_min 0.519
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99821(17)
2 0.00179(17)
# start Validation Reply Form
_vrf_PLAT094_16023_kmv288_1      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.52 Report
RESPONSE: The large peaks are around heavy Pt atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2ver0-16023_kmv-262
_database_code_depnum_ccdc_archive 'CCDC 2133435'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H47 N9 Pd2 S2'
_chemical_formula_sum            'C46 H47 N9 Pd2 S2'
_chemical_formula_weight         1002.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H47 N9 S2 Pd2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2035(2)
_cell_length_b                   30.9219(8)
_cell_length_c                   18.7259(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.347(3)
_cell_angle_gamma                90
_cell_volume                     4699.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17620
_cell_measurement_temperature    297.2(2)
_cell_measurement_theta_max      77.0970
_cell_measurement_theta_min      2.6030
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    7.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40403
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         2.780
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.2(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  25.00   0.50    6.00    --  -47.20  49.00   1.00  118
  2  ω     35.00  69.00   0.50    6.00    --   47.20  49.00   1.00   68
  3  ω     79.00 115.00   0.50    6.00    --   47.20  49.00   1.00   72
  4  ω    104.00 159.00   0.50   25.00    --  107.75  49.00   1.00  110
  5  ω    132.00 175.00   0.50   25.00    --  107.75  61.00 -60.00   86
  6  ω    117.00 161.00   0.50   25.00    --  107.75  61.00  30.00   88
  7  ω    109.00 158.00   0.50   25.00    --  107.75  77.00  60.00   98
  8  ω     95.00 164.00   0.50   25.00    --  107.75  30.00 120.00  138
  9  ω     93.00 129.00   0.50   25.00    --  107.75  61.00 -60.00   72
 10  ω     84.00 119.00   0.50    6.00    --   47.20 125.00-120.00   70
 11  ω     -9.00  47.00   0.50    6.00    --   47.20 -49.00-146.00  112
 12  ω     39.00  67.00   0.50   25.00    --  107.75 -61.00 -90.00   56
 13  ω     35.00  71.00   0.50   25.00    --  107.75 -61.00-120.00   72
 14  ω     41.00 104.00   0.50   25.00    --  107.75 -77.00-180.00  126
 15  ω     43.00  93.00   0.50   25.00    --  107.75 -77.00  60.00  100
 16  ω    -26.00  18.00   0.50    6.00    --   47.20 -19.00  60.00   88
 17  ω   -120.00 -34.00   0.50    6.00    --  -47.20 -49.00-146.00  172
 18  ω    -69.00 -34.00   0.50   25.00    -- -106.00  61.00  30.00   70
 19  ω    -63.00 -38.00   0.50   25.00    -- -106.00  61.00   0.00   50
 20  ω    -70.00 -37.00   0.50   25.00    -- -106.00  61.00 120.00   66
 21  ω    -66.00 -37.00   0.50   25.00    -- -106.00  61.00 150.00   58
 22  ω    -96.00 -35.00   0.50   25.00    -- -106.00  77.00 120.00  122
 23  ω   -118.00 -93.00   0.50   25.00    -- -106.00 -30.00 150.00   50
 24  ω   -153.00-105.00   0.50   25.00    -- -106.00 -30.00 120.00   96
 25  ω   -175.00-134.00   0.50   25.00    -- -106.00 -30.00 150.00   82
 26  ω   -163.00 -97.00   0.50   25.00    -- -106.00 -45.00 -60.00  132
 27  ω   -129.00 -93.00   0.50   25.00    -- -106.00 -49.00-146.00   72
 28  ω    -70.00 -35.00   0.50   25.00    -- -106.00  61.00-180.00   70
 29  ω    -69.00 -33.00   0.50   25.00    -- -106.00  61.00-150.00   72
 30  ω   -104.00 -38.00   0.50   25.00    -- -106.00  77.00-150.00  132
 31  ω   -104.00 -33.00   0.50   25.00    -- -106.00  77.00 -90.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1853948000
_diffrn_orient_matrix_UB_12      -0.0095443000
_diffrn_orient_matrix_UB_13      -0.0044303000
_diffrn_orient_matrix_UB_21      -0.0071252000
_diffrn_orient_matrix_UB_22      0.0286697000
_diffrn_orient_matrix_UB_23      0.0668359000
_diffrn_orient_matrix_UB_31      -0.0396157000
_diffrn_orient_matrix_UB_32      0.0396330000
_diffrn_orient_matrix_UB_33      -0.0492950000
_diffrn_oxdiff_digest_frames     
;
012777c2e1cce797455894cf10060f83bf000256a70
;
_diffrn_oxdiff_digest_hkl        
;
01e44185ddc672eaca4cf2a2cc851dc26c46ac
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7556
_reflns_number_total             8447
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.9512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C28(H28), C21(H21), C5(H5), C19(H19), C30(H30), C12(H12), C4(H4),
 C10(H10), C40(H40), C38(H38)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C14(H14A,H14B,H14C), C32(H32A,H32B,
 H32C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C24(H24A,
 H24B,H24C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.02562(2) 0.47657(2) 0.37464(2) 0.04003(8) Uani 1 1 d . . . . .
Pd2 Pd 0.70134(3) 0.34916(2) 0.33661(2) 0.04279(8) Uani 1 1 d . . . . .
S1 S 1.43466(16) 0.57373(6) 0.49015(10) 0.1181(6) Uani 1 1 d . . . . .
S2 S 0.7969(3) 0.20797(4) 0.42354(11) 0.1267(6) Uani 1 1 d . . . . .
N2 N 1.0433(3) 0.43637(8) 0.46029(12) 0.0418(5) Uani 1 1 d . . . . .
N4 N 0.7358(3) 0.43361(7) 0.28287(12) 0.0407(5) Uani 1 1 d . . . . .
N1 N 0.8541(3) 0.39769(8) 0.38182(12) 0.0424(5) Uani 1 1 d . . . . .
N5 N 0.4859(3) 0.40670(8) 0.23314(13) 0.0448(5) Uani 1 1 d . . . . .
N8 N 1.2022(4) 0.51756(10) 0.42346(16) 0.0576(7) Uani 1 1 d . . . . .
N7 N 0.4704(4) 0.27749(9) 0.26603(18) 0.0614(7) Uani 1 1 d . . . . .
C6 C 0.6151(3) 0.39878(9) 0.27520(14) 0.0398(6) Uani 1 1 d . . . . .
C1 C 0.8543(3) 0.43301(9) 0.34012(14) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.9513(4) 0.40035(10) 0.44778(15) 0.0433(6) Uani 1 1 d . . . . .
N6 N 1.0608(4) 0.53151(10) 0.24061(16) 0.0603(7) Uani 1 1 d . . . . .
N3 N 1.0557(4) 0.37293(12) 0.56464(16) 0.0703(9) Uani 1 1 d . . . . .
C22 C 0.6270(4) 0.50564(10) 0.24846(18) 0.0501(7) Uani 1 1 d . . . . .
C45 C 1.2987(4) 0.54112(12) 0.44983(19) 0.0564(8) Uani 1 1 d . . . . .
C26 C 0.3501(4) 0.37820(9) 0.22000(16) 0.0448(6) Uani 1 1 d . . . . .
C27 C 0.3118(4) 0.36098(11) 0.15020(17) 0.0517(7) Uani 1 1 d . . . . .
C17 C 0.7133(4) 0.46916(9) 0.23256(15) 0.0428(6) Uani 1 1 d . . . . .
N9 N 0.8003(5) 0.29597(10) 0.39826(19) 0.0719(9) Uani 1 1 d . . . . .
C18 C 0.7755(4) 0.46456(11) 0.16712(16) 0.0486(7) Uani 1 1 d . . . . .
C29 C 0.0736(4) 0.32509(11) 0.1864(2) 0.0595(9) Uani 1 1 d . . . . .
C7 C 1.0294(4) 0.51019(11) 0.28698(17) 0.0515(7) Uani 1 1 d . . . . .
C3 C 0.9586(5) 0.36907(13) 0.50166(18) 0.0610(9) Uani 1 1 d . . . . .
H3 H 0.892970 0.344549 0.493264 0.073 Uiso 1 1 calc R . . . .
C28 C 0.1738(4) 0.33455(11) 0.1354(2) 0.0583(8) Uani 1 1 d . . . . .
H28 H 0.148151 0.322844 0.089374 0.070 Uiso 1 1 calc R . . . .
C21 C 0.6134(5) 0.53946(11) 0.1986(2) 0.0636(9) Uani 1 1 d . . . . .
H21 H 0.559894 0.564734 0.208927 0.076 Uiso 1 1 calc R . . . .
C35 C 0.5515(4) 0.30641(10) 0.28643(19) 0.0521(7) Uani 1 1 d . . . . .
C8 C 1.0999(4) 0.55882(11) 0.18551(17) 0.0552(8) Uani 1 1 d . . . . .
C5 C 1.1424(4) 0.44017(11) 0.52342(16) 0.0506(7) Uani 1 1 d . . . . .
H5 H 1.208386 0.464568 0.532613 0.061 Uiso 1 1 calc R . . . .
C20 C 0.6774(5) 0.53650(13) 0.1339(2) 0.0665(10) Uani 1 1 d . . . . .
C31 C 0.2520(4) 0.36918(11) 0.27307(18) 0.0499(7) Uani 1 1 d . . . . .
C19 C 0.7561(5) 0.49874(13) 0.11882(18) 0.0605(9) Uani 1 1 d . . . . .
H19 H 0.796965 0.496229 0.075201 0.073 Uiso 1 1 calc R . . . .
C9 C 1.1788(4) 0.54147(12) 0.1314(2) 0.0585(8) Uani 1 1 d . . . . .
C23 C 0.8659(5) 0.42409(12) 0.1515(2) 0.0645(9) Uani 1 1 d . . . . .
H23A H 0.963446 0.421117 0.186290 0.097 Uiso 1 1 calc GR . . . .
H23B H 0.896122 0.425877 0.103937 0.097 Uiso 1 1 calc GR . . . .
H23C H 0.795909 0.399455 0.154292 0.097 Uiso 1 1 calc GR . . . .
C30 C 0.1141(4) 0.34279(12) 0.2546(2) 0.0586(8) Uani 1 1 d . . . . .
H30 H 0.047040 0.336895 0.289362 0.070 Uiso 1 1 calc R . . . .
C36 C 0.3544(5) 0.24441(11) 0.2455(2) 0.0668(10) Uani 1 1 d . . . . .
C12 C 1.0933(5) 0.62865(13) 0.1339(2) 0.0659(9) Uani 1 1 d . . . . .
H12 H 1.064095 0.657707 0.133958 0.079 Uiso 1 1 calc R . . . .
C4 C 1.1471(5) 0.40862(14) 0.57405(18) 0.0634(9) Uani 1 1 d . . . . .
H4 H 1.217453 0.412087 0.617316 0.076 Uiso 1 1 calc R . . . .
C11 C 1.1745(5) 0.61353(13) 0.0795(2) 0.0652(9) Uani 1 1 d . . . . .
C10 C 1.2150(5) 0.56991(13) 0.0788(2) 0.0638(9) Uani 1 1 d . . . . .
H10 H 1.268182 0.559460 0.041710 0.077 Uiso 1 1 calc R . . . .
C13 C 1.0535(5) 0.60228(12) 0.1885(2) 0.0637(9) Uani 1 1 d . . . . .
C25 C 0.5491(5) 0.50866(13) 0.3155(2) 0.0682(10) Uani 1 1 d . . . . .
H25A H 0.470207 0.485771 0.315978 0.102 Uiso 1 1 calc GR . . . .
H25B H 0.494550 0.536062 0.316711 0.102 Uiso 1 1 calc GR . . . .
H25C H 0.632411 0.506098 0.356935 0.102 Uiso 1 1 calc GR . . . .
C14 C 1.2258(6) 0.49464(15) 0.1301(3) 0.0812(12) Uani 1 1 d . . . . .
H14A H 1.273239 0.485718 0.177730 0.122 Uiso 1 1 calc GR . . . .
H14B H 1.304617 0.490624 0.097519 0.122 Uiso 1 1 calc GR . . . .
H14C H 1.129448 0.477595 0.114325 0.122 Uiso 1 1 calc GR . . . .
C41 C 0.2506(5) 0.23372(14) 0.2951(3) 0.0805(13) Uani 1 1 d . . . . .
C32 C 0.4208(6) 0.37001(15) 0.0941(2) 0.0750(11) Uani 1 1 d . . . . .
H32A H 0.437427 0.400630 0.090836 0.112 Uiso 1 1 calc GR . . . .
H32B H 0.369452 0.359217 0.048252 0.112 Uiso 1 1 calc GR . . . .
H32C H 0.525091 0.355951 0.107429 0.112 Uiso 1 1 calc GR . . . .
C46 C 0.7979(6) 0.25923(14) 0.4082(2) 0.0739(11) Uani 1 1 d . . . . .
C15 C 1.2174(8) 0.64437(16) 0.0225(3) 0.0913(15) Uani 1 1 d . . . . .
H15A H 1.133051 0.665995 0.013063 0.137 Uiso 1 1 calc GR . . . .
H15B H 1.225474 0.628671 -0.021122 0.137 Uiso 1 1 calc GR . . . .
H15C H 1.320983 0.658047 0.039189 0.137 Uiso 1 1 calc GR . . . .
C37 C 0.3480(6) 0.22616(12) 0.1777(3) 0.0818(13) Uani 1 1 d . . . . .
C34 C 0.2920(5) 0.38689(13) 0.3486(2) 0.0661(9) Uani 1 1 d . . . . .
H34A H 0.398262 0.376585 0.370092 0.099 Uiso 1 1 calc GR . . . .
H34B H 0.210078 0.377454 0.376920 0.099 Uiso 1 1 calc GR . . . .
H34C H 0.293129 0.417920 0.346881 0.099 Uiso 1 1 calc GR . . . .
C43 C 0.2669(8) 0.25401(19) 0.3689(3) 0.1056(18) Uani 1 1 d . . . . .
H43A H 0.372423 0.246859 0.395456 0.158 Uiso 1 1 calc GR . . . .
H43B H 0.181382 0.243249 0.394089 0.158 Uiso 1 1 calc GR . . . .
H43C H 0.257149 0.284845 0.364094 0.158 Uiso 1 1 calc GR . . . .
C24 C 0.6632(7) 0.57379(17) 0.0807(3) 0.0975(17) Uani 1 1 d . . . . .
H24A H 0.604529 0.564392 0.035218 0.146 Uiso 1 1 calc GR . . . .
H24B H 0.771331 0.583352 0.074130 0.146 Uiso 1 1 calc GR . . . .
H24C H 0.604574 0.597216 0.099021 0.146 Uiso 1 1 calc GR . . . .
C16 C 0.9656(8) 0.61953(16) 0.2478(3) 0.0990(17) Uani 1 1 d . . . . .
H16A H 0.868620 0.602566 0.250394 0.148 Uiso 1 1 calc GR . . . .
H16B H 0.934673 0.649093 0.237677 0.148 Uiso 1 1 calc GR . . . .
H16C H 1.037377 0.617929 0.292980 0.148 Uiso 1 1 calc GR . . . .
C33 C -0.0769(5) 0.29666(15) 0.1690(3) 0.0825(13) Uani 1 1 d . . . . .
H33A H -0.174102 0.314327 0.162720 0.124 Uiso 1 1 calc GR . . . .
H33B H -0.081773 0.276664 0.207821 0.124 Uiso 1 1 calc GR . . . .
H33C H -0.070229 0.280927 0.125285 0.124 Uiso 1 1 calc GR . . . .
C42 C 0.4650(8) 0.23901(19) 0.1261(3) 0.1080(18) Uani 1 1 d . . . . .
H42A H 0.480593 0.269775 0.127869 0.162 Uiso 1 1 calc GR . . . .
H42B H 0.419650 0.230555 0.077989 0.162 Uiso 1 1 calc GR . . . .
H42C H 0.568994 0.224858 0.139734 0.162 Uiso 1 1 calc GR . . . .
C39 C 0.1182(8) 0.18385(18) 0.2055(5) 0.114(2) Uani 1 1 d . . . . .
C40 C 0.1305(7) 0.20261(18) 0.2724(4) 0.108(2) Uani 1 1 d . . . . .
H40 H 0.057168 0.194449 0.303385 0.129 Uiso 1 1 calc R . . . .
C38 C 0.2262(8) 0.19540(16) 0.1588(4) 0.108(2) Uani 1 1 d . . . . .
H38 H 0.217238 0.182295 0.113694 0.129 Uiso 1 1 calc R . . . .
C44 C -0.0186(11) 0.1505(3) 0.1841(7) 0.197(5) Uani 1 1 d . . . . .
H44A H 0.028906 0.122073 0.184258 0.295 Uiso 1 1 calc GR . . . .
H44B H -0.074525 0.156962 0.136700 0.295 Uiso 1 1 calc GR . . . .
H44C H -0.095699 0.151431 0.218062 0.295 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.018(2) . ?
Pd1 N8 2.039(3) . ?
Pd1 C1 1.986(3) . ?
Pd1 C7 1.947(3) . ?
Pd2 N1 2.057(2) . ?
Pd2 C6 1.985(3) . ?
Pd2 N9 2.104(3) . ?
Pd2 C35 1.951(3) . ?
S1 C45 1.608(4) . ?
S2 C46 1.611(4) . ?
N2 C2 1.347(4) . ?
N2 C5 1.339(4) . ?
N4 C6 1.456(4) . ?
N4 C1 1.339(4) . ?
N4 C17 1.442(4) . ?
N1 C1 1.343(4) . ?
N1 C2 1.372(4) . ?
N5 C6 1.250(4) . ?
N5 C26 1.413(4) . ?
N8 C45 1.135(4) . ?
N7 C35 1.146(4) . ?
N7 C36 1.412(5) . ?
C2 C3 1.393(4) . ?
N6 C7 1.149(4) . ?
N6 C8 1.406(4) . ?
N3 C3 1.329(5) . ?
N3 C4 1.332(5) . ?
C22 C17 1.387(5) . ?
C22 C21 1.396(5) . ?
C22 C25 1.492(5) . ?
C26 C27 1.404(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.391(5) . ?
C27 C32 1.500(5) . ?
C17 C18 1.401(5) . ?
N9 C46 1.152(5) . ?
C18 C19 1.385(5) . ?
C18 C23 1.505(5) . ?
C29 C28 1.380(6) . ?
C29 C30 1.384(6) . ?
C29 C33 1.512(5) . ?
C21 C20 1.392(6) . ?
C8 C9 1.387(5) . ?
C8 C13 1.400(5) . ?
C5 C4 1.357(5) . ?
C20 C19 1.383(6) . ?
C20 C24 1.517(5) . ?
C31 C30 1.397(5) . ?
C31 C34 1.508(5) . ?
C9 C10 1.384(5) . ?
C9 C14 1.500(6) . ?
C36 C41 1.388(7) . ?
C36 C37 1.384(7) . ?
C12 C11 1.378(6) . ?
C12 C13 1.383(5) . ?
C11 C10 1.390(6) . ?
C11 C15 1.511(5) . ?
C13 C16 1.506(6) . ?
C41 C43 1.505(8) . ?
C41 C40 1.398(7) . ?
C37 C42 1.509(8) . ?
C37 C38 1.387(7) . ?
C39 C40 1.370(10) . ?
C39 C38 1.380(10) . ?
C39 C44 1.535(8) . ?

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
N2 Pd1 N8 93.57(11) . . ?
C1 Pd1 N2 78.85(10) . . ?
C1 Pd1 N8 172.27(11) . . ?
C7 Pd1 N2 172.31(13) . . ?
C7 Pd1 N8 87.07(12) . . ?
C7 Pd1 C1 100.65(12) . . ?
N1 Pd2 N9 100.43(12) . . ?
C6 Pd2 N1 79.58(10) . . ?
C6 Pd2 N9 177.35(14) . . ?
C35 Pd2 N1 174.99(11) . . ?
C35 Pd2 C6 95.62(12) . . ?
C35 Pd2 N9 84.30(13) . . ?
C2 N2 Pd1 113.41(18) . . ?
C5 N2 Pd1 127.7(2) . . ?
C5 N2 C2 118.6(3) . . ?
C1 N4 C6 118.2(2) . . ?
C1 N4 C17 122.9(2) . . ?
C17 N4 C6 118.6(2) . . ?
C1 N1 Pd2 113.97(18) . . ?
C1 N1 C2 115.2(2) . . ?
C2 N1 Pd2 130.8(2) . . ?
C6 N5 C26 124.2(3) . . ?
C45 N8 Pd1 178.5(3) . . ?
C35 N7 C36 172.5(4) . . ?
N4 C6 Pd2 109.54(18) . . ?
N5 C6 Pd2 135.6(2) . . ?
N5 C6 N4 114.8(2) . . ?
N4 C1 Pd1 130.4(2) . . ?
N4 C1 N1 114.5(2) . . ?
N1 C1 Pd1 115.0(2) . . ?
N2 C2 N1 116.4(2) . . ?
N2 C2 C3 118.9(3) . . ?
N1 C2 C3 124.7(3) . . ?
C7 N6 C8 178.0(4) . . ?
C3 N3 C4 116.5(3) . . ?
C17 C22 C21 117.4(3) . . ?
C17 C22 C25 121.7(3) . . ?
C21 C22 C25 120.9(3) . . ?
N8 C45 S1 177.8(4) . . ?
C27 C26 N5 117.6(3) . . ?
C31 C26 N5 121.5(3) . . ?
C31 C26 C27 120.9(3) . . ?
C26 C27 C32 120.4(3) . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 C32 121.3(3) . . ?
C22 C17 N4 120.0(3) . . ?
C22 C17 C18 122.2(3) . . ?
C18 C17 N4 117.7(3) . . ?
C46 N9 Pd2 147.7(3) . . ?
C17 C18 C23 120.5(3) . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C23 121.4(3) . . ?
C28 C29 C30 117.9(3) . . ?
C28 C29 C33 121.6(4) . . ?
C30 C29 C33 120.6(4) . . ?
N6 C7 Pd1 167.5(3) . . ?
N3 C3 C2 122.5(3) . . ?
C29 C28 C27 122.4(3) . . ?
C20 C21 C22 121.9(3) . . ?
N7 C35 Pd2 169.6(3) . . ?
C9 C8 N6 119.0(3) . . ?
C9 C8 C13 124.0(3) . . ?
C13 C8 N6 117.1(3) . . ?
N2 C5 C4 120.4(3) . . ?
C21 C20 C24 121.2(4) . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 C24 120.1(4) . . ?
C26 C31 C30 118.1(3) . . ?
C26 C31 C34 121.8(3) . . ?
C30 C31 C34 120.2(3) . . ?
C20 C19 C18 121.6(3) . . ?
C8 C9 C14 122.2(3) . . ?
C10 C9 C8 116.4(4) . . ?
C10 C9 C14 121.3(4) . . ?
C29 C30 C31 122.5(3) . . ?
C41 C36 N7 116.4(4) . . ?
C37 C36 N7 118.7(4) . . ?
C37 C36 C41 124.9(4) . . ?
C11 C12 C13 122.6(4) . . ?
N3 C4 C5 123.0(3) . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C15 119.7(4) . . ?
C10 C11 C15 121.7(4) . . ?
C9 C10 C11 122.2(4) . . ?
C8 C13 C16 122.1(4) . . ?
C12 C13 C8 116.2(4) . . ?
C12 C13 C16 121.7(4) . . ?
C36 C41 C43 122.2(4) . . ?
C36 C41 C40 115.7(5) . . ?
C40 C41 C43 122.1(5) . . ?
N9 C46 S2 178.8(4) . . ?
C36 C37 C42 122.5(4) . . ?
C36 C37 C38 116.3(5) . . ?
C38 C37 C42 121.2(5) . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 C44 118.5(8) . . ?
C38 C39 C44 121.4(8) . . ?
C39 C40 C41 121.7(6) . . ?
C39 C38 C37 121.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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_2ver0-15674_kmv-261
_database_code_depnum_ccdc_archive 'CCDC 2133433'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H47 N9 Pt2 S2'
_chemical_formula_sum            'C46 H47 N9 Pt2 S2'
_chemical_formula_weight         1180.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H48 N9 S2 Pt2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.08540(10)
_cell_length_b                   30.3986(3)
_cell_length_c                   18.7295(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.8860(10)
_cell_angle_gamma                90
_cell_volume                     4559.89(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54662
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      77.0520
_cell_measurement_theta_min      2.7740
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    12.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  25.00   0.50    0.09    --   47.20 -19.00   0.00   98
  2  ω    -22.00  25.00   0.50    0.09    --   47.20 -19.00 -60.00   94
  3  ω     95.00 178.00   0.50    0.35    --  107.75  30.00-120.00  166
  4  ω    103.00 128.00   0.50    0.35    --  107.75 120.00 -49.00   50
  5  ω    115.00 155.00   0.50    0.35    --  107.75  61.00  30.00   80
  6  ω    101.00 178.00   0.50    0.35    --  107.75  15.00 -30.00  154
  7  ω     84.00 111.00   0.50    0.09    --   47.20 125.00 150.00   54
  8  ω     63.00  88.00   0.50    0.09    --   47.20 154.00 108.00   50
  9  ω     90.00 136.00   0.50    0.35    --  107.75 154.00 108.00   92
 10  ω     56.00  84.00   0.50    0.35    --  107.75 154.00 108.00   56
 11  ω     76.00 114.00   0.50    0.09    --   47.20 125.00-120.00   76
 12  ω     74.00 120.00   0.50    0.09    --   47.20 125.00-150.00   92
 13  ω     35.00  71.00   0.50    0.35    --  107.75 -61.00-120.00   72
 14  ω     43.00  71.00   0.50    0.35    --  107.75 -61.00 -90.00   56
 15  ω     61.00  87.00   0.50    0.35    --  107.75 -94.00-150.00   52
 16  ω     71.00 105.00   0.50    0.35    --  107.75 -77.00-180.00   68
 17  ω     58.00  94.00   0.50    0.35    --  107.75 -94.00-120.00   72
 18  ω     42.00 110.00   0.50    0.35    --  107.75-120.00-133.00  136
 19  ω     38.00  71.00   0.50    0.35    --  107.75 -61.00 -60.00   66
 20  ω     35.00  60.00   0.50    0.35    --  107.75 -61.00   0.00   50
 21  ω     39.00  70.00   0.50    0.35    --  107.75 -61.00  90.00   62
 22  ω     39.00  67.00   0.50    0.35    --  107.75 -61.00 120.00   56
 23  ω     36.00  94.00   0.50    0.35    --  107.75-125.00 120.00  116
 24  ω     75.00 112.00   0.50    0.35    --  107.75-125.00  60.00   74
 25  ω     59.00  84.00   0.50    0.35    --  107.75-154.00  68.00   50
 26  ω     22.00  92.00   0.50    0.09    --   47.20-120.00-133.00  140
 27  ω    -58.00 -33.00   0.50    0.35    -- -106.00  61.00  90.00   50
 28  ω    -85.00 -33.00   0.50    0.35    -- -106.00  77.00 150.00  104
 29  ω    -94.00 -69.00   0.50    0.09    --  -47.20 154.00 108.00   50
 30  ω    -78.00 -51.00   0.50    0.09    --  -47.20 120.00 -49.00   54
 31  ω   -104.00 -73.00   0.50    0.35    -- -106.00 120.00 -49.00   62
 32  ω    -71.00 -46.00   0.50    0.35    -- -106.00  61.00 -30.00   50
 33  ω    -95.00 -69.00   0.50    0.35    -- -106.00 154.00 108.00   52
 34  ω   -124.00 -99.00   0.50    0.35    -- -106.00 143.00-100.44   50
 35  ω   -112.00 -43.00   0.50    0.35    -- -106.00 125.00-150.00  138
 36  ω   -108.00 -76.00   0.50    0.35    -- -106.00 109.00 -91.24   64
 37  ω   -177.00-122.00   0.50    0.35    -- -106.00 -30.00  60.00  110
 38  ω   -109.00 -73.00   0.50    0.09    --  -47.20-125.00 -90.00   72
 39  ω   -111.00 -86.00   0.50    0.09    --  -47.20-154.00  68.00   50
 40  ω   -151.00-126.00   0.50    0.35    -- -106.00-120.00-133.00   50
 41  ω   -132.00-101.00   0.50    0.35    -- -106.00 154.00 108.00   62
 42  ω    -21.00  26.00   0.50    0.09    --   47.20 -19.00-120.00   94
 43  ω     86.00 118.00   0.50    0.09    --   47.20 125.00 -90.00   64
 44  ω     21.00  62.00   0.50    0.09    --   47.20 -57.00 -90.00   82
 45  ω     54.00 120.00   0.50    0.09    --   47.20  37.00  60.00  132
 46  ω    -71.00 -46.00   0.50    0.35    -- -106.00  61.00 -60.00   50
 47  ω   -177.00-134.00   0.50    0.35    -- -106.00 -45.00 120.00   86
 48  ω    -59.00 -33.00   0.50    0.35    -- -106.00  61.00 -30.00   52
 49  ω    -61.00 -36.00   0.50    0.35    -- -106.00 125.00  90.00   50
 50  ω    -66.00 -40.00   0.50    0.35    -- -106.00 109.00 169.33   52
 51  ω   -118.00 -90.00   0.50    0.35    -- -106.00 -61.00 150.00   56
 52  ω   -108.00 -76.00   0.50    0.35    -- -106.00 110.00  50.58   64
 53  ω    -95.00 -65.00   0.50    0.35    -- -106.00 125.00  60.00   60
 54  ω   -108.00 -72.00   0.50    0.35    -- -106.00 112.00  56.71   72
 55  ω   -168.00-122.00   0.50    0.35    -- -106.00 -61.00  90.00   92
 56  ω   -112.00 -85.00   0.50    0.35    -- -106.00 125.00  90.00   54
 57  ω   -123.00 -86.00   0.50    0.35    -- -106.00 141.00  79.86   74
 58  ω    -85.00 -59.00   0.50    0.35    -- -106.00 141.00  79.86   52
 59  ω   -108.00 -83.00   0.50    0.35    -- -106.00 110.00 -33.26   50
 60  ω   -176.00-144.00   0.50    0.35    -- -106.00 -61.00 150.00   64
 61  ω    -86.00 -61.00   0.50    0.35    -- -106.00 154.00 108.00   50
 62  ω   -108.00 -83.00   0.50    0.35    -- -106.00 109.00 154.77   50
 63  ω   -107.00 -81.00   0.50    0.35    -- -106.00 109.00 169.33   52
 64  ω     78.00 103.00   0.50    0.35    --  107.75 -77.00 -30.00   50
 65  ω     43.00  69.00   0.50    0.35    --  107.75-125.00  30.00   52
 66  ω     41.00  73.00   0.50    0.35    --  107.75 -77.00 -30.00   64
 67  ω    102.00 168.00   0.50    0.35    --  107.75  61.00-150.00  132
 68  ω     41.00  78.00   0.50    0.35    --  107.75 -94.00 120.00   74
 69  ω    145.00 174.00   0.50    0.35    --  107.75  77.00   0.00   58
 70  ω     83.00 109.00   0.50    0.35    --  107.75-125.00  30.00   52
 71  ω     35.00  60.00   0.50    0.35    --  107.75 -61.00 -90.00   50
 72  ω     76.00 105.00   0.50    0.35    --  107.75 -77.00 -90.00   58
 73  ω     45.00  70.00   0.50    0.35    --  107.75 -77.00 -90.00   50
 74  ω     80.00 105.00   0.50    0.35    --  107.75 -77.00 120.00   50
 75  ω     95.00 125.00   0.50    0.35    --  107.75  77.00   0.00   60
 76  ω     44.00  69.00   0.50    0.35    --  107.75 -61.00  60.00   50
 77  ω     35.00  60.00   0.50    0.35    --  107.75 -61.00-150.00   50
 78  ω    147.00 177.00   0.50    0.35    --  107.75  15.00   0.00   60
 79  ω     85.00 112.00   0.50    0.35    --  107.75-125.00  90.00   54
 80  ω    138.00 166.00   0.50    0.35    --  107.75  15.00  30.00   56
 81  ω     95.00 127.00   0.50    0.35    --  107.75  15.00   0.00   64
 82  ω     71.00  97.00   0.50    0.35    --  107.75 -77.00-120.00   52
 83  ω     38.00  64.00   0.50    0.35    --  107.75 -77.00-120.00   52
 84  ω     48.00  74.00   0.50    0.35    --  107.75 -94.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1029602000
_diffrn_orient_matrix_UB_12      0.0015848000
_diffrn_orient_matrix_UB_13      0.0633481000
_diffrn_orient_matrix_UB_21      0.0218582000
_diffrn_orient_matrix_UB_22      0.0503182000
_diffrn_orient_matrix_UB_23      0.0042011000
_diffrn_orient_matrix_UB_31      -0.1609663000
_diffrn_orient_matrix_UB_32      0.0057726000
_diffrn_orient_matrix_UB_33      -0.0535576000
_diffrn_oxdiff_digest_frames     
;
01c6ea38619fd2cf191c221520eace1e5600069b49f
;
_diffrn_oxdiff_digest_hkl        
;
01d2477a6c4a2dc148ba76872b00b16afec143
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8064
_reflns_number_total             8233
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+7.8265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C3(H3), C19(H19), C4(H4), C12(H12), C28(H28), C5(H5), C30(H30),
 C10(H10), C38(H38), C40(H40)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C16(H16A,H16B,
 H16C), C34(H34A,H34B,H34C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C15(H15A,
 H15B,H15C), C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.02754(2) 0.52223(2) 0.62684(2) 0.01405(4) Uani 1 1 d . . . . .
Pt2 Pt 0.29966(2) 0.65196(2) 0.66370(2) 0.01664(4) Uani 1 1 d . . . . .
S1 S -0.44897(10) 0.42920(3) 0.50037(5) 0.0386(2) Uani 1 1 d . . . . .
S2 S 0.18977(16) 0.79448(3) 0.57500(6) 0.0539(3) Uani 1 1 d . . . . .
N2 N -0.0407(3) 0.56281(8) 0.54002(12) 0.0161(5) Uani 1 1 d . . . . .
N1 N 0.1490(3) 0.60240(8) 0.61839(13) 0.0164(5) Uani 1 1 d . . . . .
N4 N 0.2666(3) 0.56568(8) 0.71721(13) 0.0163(5) Uani 1 1 d . . . . .
N8 N -0.2082(3) 0.48156(8) 0.57824(14) 0.0206(5) Uani 1 1 d . . . . .
N6 N -0.0598(3) 0.46632(9) 0.76028(13) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.5187(3) 0.59316(8) 0.76703(13) 0.0172(5) Uani 1 1 d . . . . .
N9 N 0.1951(3) 0.70476(9) 0.60115(16) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.1461(3) 0.56627(9) 0.66076(15) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.3880(3) 0.60157(9) 0.72446(15) 0.0165(5) Uani 1 1 d . . . . .
N7 N 0.5255(3) 0.72488(9) 0.73575(18) 0.0319(7) Uani 1 1 d . . . . .
N3 N -0.0403(3) 0.62519(10) 0.43311(14) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.0542(3) 0.59899(10) 0.55209(15) 0.0178(6) Uani 1 1 d . . . . .
C22 C 0.2223(3) 0.53535(10) 0.83308(15) 0.0186(6) Uani 1 1 d . . . . .
C7 C -0.0312(4) 0.48768(10) 0.71347(16) 0.0204(6) Uani 1 1 d . . . . .
C45 C -0.3086(4) 0.45955(11) 0.54664(16) 0.0222(6) Uani 1 1 d . . . . .
C31 C 0.6908(4) 0.63994(10) 0.85028(16) 0.0193(6) Uani 1 1 d . . . . .
C9 C -0.0488(4) 0.39534(10) 0.81598(16) 0.0228(6) Uani 1 1 d . . . . .
C32 C 0.7172(4) 0.61570(11) 0.65220(17) 0.0250(6) Uani 1 1 d . . . . .
H32A H 0.712212 0.584159 0.653425 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.803341 0.624691 0.624768 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.611766 0.627113 0.630140 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.2425(4) 0.50060(11) 0.88236(16) 0.0215(6) Uani 1 1 d . . . . .
H21 H 0.200397 0.503416 0.925917 0.026 Uiso 1 1 calc R . . . .
C17 C 0.2885(3) 0.52993(9) 0.76834(15) 0.0161(5) Uani 1 1 d . . . . .
C18 C 0.3765(3) 0.49276(10) 0.75327(15) 0.0185(6) Uani 1 1 d . . . . .
C25 C 0.1292(4) 0.57621(11) 0.84732(17) 0.0243(6) Uani 1 1 d . . . . .
H25A H 0.031073 0.578710 0.812369 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.199469 0.601376 0.843960 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.097346 0.574780 0.894793 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.7554(3) 0.63313(10) 0.72777(16) 0.0194(6) Uani 1 1 d . . . . .
C26 C 0.6541(3) 0.62293(9) 0.78054(16) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.0529(4) 0.62992(11) 0.49636(17) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.120323 0.654715 0.504264 0.030 Uiso 1 1 calc R . . . .
C19 C 0.3914(4) 0.45867(10) 0.80399(17) 0.0228(6) Uani 1 1 d . . . . .
H19 H 0.448099 0.433158 0.794581 0.027 Uiso 1 1 calc R . . . .
C20 C 0.3236(4) 0.46202(11) 0.86809(17) 0.0243(7) Uani 1 1 d . . . . .
C8 C -0.0969(4) 0.43931(11) 0.81682(16) 0.0217(6) Uani 1 1 d . . . . .
C4 C -0.1358(4) 0.58898(11) 0.42386(16) 0.0235(6) Uani 1 1 d . . . . .
H4 H -0.203662 0.585032 0.380056 0.028 Uiso 1 1 calc R . . . .
C12 C -0.2181(4) 0.42911(11) 0.92383(16) 0.0244(6) Uani 1 1 d . . . . .
H12 H -0.274535 0.440064 0.960060 0.029 Uiso 1 1 calc R . . . .
C28 C 0.8936(4) 0.66045(10) 0.74705(17) 0.0223(6) Uani 1 1 d . . . . .
H28 H 0.961544 0.667389 0.712420 0.027 Uiso 1 1 calc R . . . .
C5 C -0.1376(3) 0.55766(10) 0.47613(15) 0.0180(6) Uani 1 1 d . . . . .
H5 H -0.205292 0.532952 0.467616 0.022 Uiso 1 1 calc R . . . .
C30 C 0.8292(4) 0.66734(10) 0.86684(17) 0.0214(6) Uani 1 1 d . . . . .
H30 H 0.852566 0.679050 0.912992 0.026 Uiso 1 1 calc R . . . .
C29 C 0.9328(4) 0.67751(10) 0.81577(18) 0.0234(6) Uani 1 1 d . . . . .
C10 C -0.0887(4) 0.36868(11) 0.87136(17) 0.0252(7) Uani 1 1 d . . . . .
H10 H -0.057240 0.339234 0.872537 0.030 Uiso 1 1 calc R . . . .
C23 C 0.4575(4) 0.48946(10) 0.68565(17) 0.0239(6) Uani 1 1 d . . . . .
H23A H 0.375639 0.494871 0.644412 0.036 Uiso 1 1 calc GR . . . .
H23B H 0.503364 0.460523 0.682227 0.036 Uiso 1 1 calc GR . . . .
H23C H 0.545206 0.510878 0.687217 0.036 Uiso 1 1 calc GR . . . .
C13 C -0.1803(4) 0.45751(11) 0.87030(16) 0.0227(6) Uani 1 1 d . . . . .
C35 C 0.4454(4) 0.69580(10) 0.71213(18) 0.0250(7) Uani 1 1 d . . . . .
C16 C -0.2292(4) 0.50543(12) 0.8702(2) 0.0318(7) Uani 1 1 d . . . . .
H16A H -0.132181 0.522986 0.885737 0.048 Uiso 1 1 calc GR . . . .
H16B H -0.310276 0.509770 0.902503 0.048 Uiso 1 1 calc GR . . . .
H16C H -0.276139 0.514020 0.822396 0.048 Uiso 1 1 calc GR . . . .
C11 C -0.1746(4) 0.38503(11) 0.92514(16) 0.0250(7) Uani 1 1 d . . . . .
C34 C 0.5777(4) 0.62988(11) 0.90533(16) 0.0255(7) Uani 1 1 d . . . . .
H34A H 0.472849 0.644656 0.892506 0.038 Uiso 1 1 calc GR . . . .
H34B H 0.628551 0.639833 0.951845 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.559161 0.598719 0.906836 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.0443(5) 0.37727(12) 0.75778(19) 0.0335(8) Uani 1 1 d . . . . .
H14A H -0.027532 0.377515 0.712504 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.079038 0.347651 0.769608 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.140683 0.395176 0.754250 0.050 Uiso 1 1 calc GR . . . .
C33 C 1.0839(4) 0.70663(11) 0.8340(2) 0.0312(7) Uani 1 1 d . . . . .
H33A H 1.178927 0.688889 0.851704 0.047 Uiso 1 1 calc GR . . . .
H33B H 1.063340 0.727442 0.870303 0.047 Uiso 1 1 calc GR . . . .
H33C H 1.105479 0.722083 0.791525 0.047 Uiso 1 1 calc GR . . . .
C36 C 0.6447(4) 0.75770(11) 0.7584(2) 0.0361(9) Uani 1 1 d . . . . .
C15 C -0.2219(5) 0.35441(13) 0.98261(19) 0.0350(8) Uani 1 1 d . . . . .
H15A H -0.249937 0.371373 1.022493 0.052 Uiso 1 1 calc GR . . . .
H15B H -0.129480 0.335426 0.998825 0.052 Uiso 1 1 calc GR . . . .
H15C H -0.316380 0.336993 0.963015 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.3380(4) 0.42480(12) 0.9217(2) 0.0339(8) Uani 1 1 d . . . . .
H24A H 0.399833 0.434505 0.966368 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.394903 0.400507 0.903175 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.228404 0.415672 0.929797 0.051 Uiso 1 1 calc GR . . . .
C41 C 0.6503(4) 0.77515(12) 0.8275(3) 0.0406(9) Uani 1 1 d . . . . .
C44 C 0.5301(5) 0.76195(14) 0.8774(3) 0.0492(11) Uani 1 1 d . . . . .
H44A H 0.418624 0.769351 0.856258 0.074 Uiso 1 1 calc GR . . . .
H44B H 0.556676 0.777208 0.922386 0.074 Uiso 1 1 calc GR . . . .
H44C H 0.537680 0.730803 0.885664 0.074 Uiso 1 1 calc GR . . . .
C46 C 0.1944(4) 0.74234(12) 0.59096(19) 0.0321(8) Uani 1 1 d . . . . .
C38 C 0.8750(5) 0.80042(13) 0.7333(3) 0.0493(11) Uani 1 1 d . . . . .
H38 H 0.949821 0.809237 0.702568 0.059 Uiso 1 1 calc R . . . .
C42 C 0.7360(5) 0.74987(15) 0.6354(3) 0.0506(11) Uani 1 1 d . . . . .
H42A H 0.749172 0.718543 0.639305 0.076 Uiso 1 1 calc GR . . . .
H42B H 0.820537 0.761805 0.609705 0.076 Uiso 1 1 calc GR . . . .
H42C H 0.627711 0.756607 0.609940 0.076 Uiso 1 1 calc GR . . . .
C37 C 0.7524(5) 0.76960(12) 0.7092(2) 0.0416(10) Uani 1 1 d . . . . .
C40 C 0.7766(5) 0.80611(13) 0.8478(3) 0.0475(11) Uani 1 1 d . . . . .
H40 H 0.785200 0.818771 0.893353 0.057 Uiso 1 1 calc R . . . .
C39 C 0.8884(5) 0.81826(13) 0.8020(3) 0.0518(12) Uani 1 1 d . . . . .
C43 C 1.0295(6) 0.85029(17) 0.8274(4) 0.0721(17) Uani 1 1 d . . . . .
H43A H 1.121573 0.834489 0.853317 0.108 Uiso 1 1 calc GR . . . .
H43B H 0.990549 0.871975 0.858404 0.108 Uiso 1 1 calc GR . . . .
H43C H 1.065223 0.864563 0.786398 0.108 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 2.032(2) . ?
Pt1 N8 2.031(3) . ?
Pt1 C1 1.981(3) . ?
Pt1 C7 1.936(3) . ?
Pt2 N1 2.047(2) . ?
Pt2 N9 2.096(3) . ?
Pt2 C6 1.982(3) . ?
Pt2 C35 1.922(3) . ?
S1 C45 1.619(3) . ?
S2 C46 1.612(4) . ?
N2 C2 1.342(4) . ?
N2 C5 1.346(4) . ?
N1 C1 1.357(4) . ?
N1 C2 1.371(4) . ?
N4 C1 1.336(4) . ?
N4 C6 1.461(4) . ?
N4 C17 1.443(4) . ?
N8 C45 1.151(4) . ?
N6 C7 1.140(4) . ?
N6 C8 1.404(4) . ?
N5 C6 1.260(4) . ?
N5 C26 1.417(4) . ?
N9 C46 1.158(5) . ?
N7 C35 1.148(4) . ?
N7 C36 1.411(4) . ?
N3 C3 1.322(4) . ?
N3 C4 1.342(5) . ?
C2 C3 1.404(4) . ?
C22 C21 1.397(4) . ?
C22 C17 1.401(4) . ?
C22 C25 1.495(4) . ?
C31 C26 1.398(4) . ?
C31 C30 1.395(4) . ?
C31 C34 1.501(4) . ?
C9 C8 1.393(5) . ?
C9 C10 1.389(4) . ?
C9 C14 1.511(5) . ?
C32 C27 1.503(4) . ?
C21 C20 1.387(5) . ?
C17 C18 1.385(4) . ?
C18 C19 1.400(4) . ?
C18 C23 1.507(4) . ?
C27 C26 1.402(4) . ?
C27 C28 1.399(4) . ?
C19 C20 1.390(5) . ?
C20 C24 1.507(4) . ?
C8 C13 1.397(5) . ?
C4 C5 1.367(4) . ?
C12 C13 1.389(5) . ?
C12 C11 1.385(5) . ?
C28 C29 1.383(5) . ?
C30 C29 1.390(5) . ?
C29 C33 1.509(4) . ?
C10 C11 1.391(5) . ?
C13 C16 1.509(5) . ?
C11 C15 1.511(4) . ?
C36 C41 1.393(6) . ?
C36 C37 1.399(6) . ?
C41 C44 1.493(7) . ?
C41 C40 1.403(5) . ?
C38 C37 1.394(6) . ?
C38 C39 1.386(7) . ?
C42 C37 1.495(7) . ?
C40 C39 1.379(7) . ?
C39 C43 1.526(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
N8 Pt1 N2 93.17(10) . . ?
C1 Pt1 N2 78.66(10) . . ?
C1 Pt1 N8 171.79(11) . . ?
C7 Pt1 N2 174.02(11) . . ?
C7 Pt1 N8 87.29(11) . . ?
C7 Pt1 C1 100.92(12) . . ?
N1 Pt2 N9 99.23(10) . . ?
C6 Pt2 N1 79.42(11) . . ?
C6 Pt2 N9 177.24(11) . . ?
C35 Pt2 N1 175.88(11) . . ?
C35 Pt2 N9 84.67(12) . . ?
C35 Pt2 C6 96.63(12) . . ?
C2 N2 Pt1 113.36(18) . . ?
C2 N2 C5 119.6(2) . . ?
C5 N2 Pt1 126.9(2) . . ?
C1 N1 Pt2 114.22(19) . . ?
C1 N1 C2 114.6(2) . . ?
C2 N1 Pt2 131.2(2) . . ?
C1 N4 C6 118.1(2) . . ?
C1 N4 C17 123.0(2) . . ?
C17 N4 C6 118.8(2) . . ?
C45 N8 Pt1 175.7(3) . . ?
C7 N6 C8 178.7(3) . . ?
C6 N5 C26 123.0(3) . . ?
C46 N9 Pt2 147.1(3) . . ?
N1 C1 Pt1 115.3(2) . . ?
N4 C1 Pt1 130.8(2) . . ?
N4 C1 N1 113.9(3) . . ?
N4 C6 Pt2 109.83(18) . . ?
N5 C6 Pt2 136.5(2) . . ?
N5 C6 N4 113.7(2) . . ?
C35 N7 C36 170.4(4) . . ?
C3 N3 C4 116.9(3) . . ?
N2 C2 N1 116.8(3) . . ?
N2 C2 C3 118.5(3) . . ?
N1 C2 C3 124.7(3) . . ?
C21 C22 C17 117.3(3) . . ?
C21 C22 C25 121.7(3) . . ?
C17 C22 C25 120.9(3) . . ?
N6 C7 Pt1 168.9(3) . . ?
N8 C45 S1 178.6(3) . . ?
C26 C31 C34 119.7(3) . . ?
C30 C31 C26 119.3(3) . . ?
C30 C31 C34 121.0(3) . . ?
C8 C9 C14 121.6(3) . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C14 121.1(3) . . ?
C20 C21 C22 121.8(3) . . ?
C22 C17 N4 117.3(3) . . ?
C18 C17 N4 119.9(3) . . ?
C18 C17 C22 122.7(3) . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 C23 121.4(3) . . ?
C19 C18 C23 120.9(3) . . ?
C26 C27 C32 121.4(3) . . ?
C28 C27 C32 120.4(3) . . ?
C28 C27 C26 118.2(3) . . ?
C31 C26 N5 117.6(3) . . ?
C31 C26 C27 120.5(3) . . ?
C27 C26 N5 121.8(3) . . ?
N3 C3 C2 122.6(3) . . ?
C20 C19 C18 121.6(3) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C24 120.1(3) . . ?
C19 C20 C24 121.1(3) . . ?
C9 C8 N6 117.6(3) . . ?
C9 C8 C13 123.5(3) . . ?
C13 C8 N6 118.9(3) . . ?
N3 C4 C5 122.8(3) . . ?
C11 C12 C13 122.3(3) . . ?
C29 C28 C27 122.4(3) . . ?
N2 C5 C4 119.6(3) . . ?
C29 C30 C31 121.4(3) . . ?
C28 C29 C30 118.3(3) . . ?
C28 C29 C33 120.3(3) . . ?
C30 C29 C33 121.4(3) . . ?
C9 C10 C11 121.5(3) . . ?
C8 C13 C16 122.3(3) . . ?
C12 C13 C8 116.6(3) . . ?
C12 C13 C16 121.2(3) . . ?
N7 C35 Pt2 173.1(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C15 121.3(3) . . ?
C10 C11 C15 119.7(3) . . ?
C41 C36 N7 118.8(4) . . ?
C41 C36 C37 124.7(3) . . ?
C37 C36 N7 116.5(4) . . ?
C36 C41 C44 122.6(3) . . ?
C36 C41 C40 115.9(4) . . ?
C40 C41 C44 121.5(4) . . ?
N9 C46 S2 178.5(3) . . ?
C39 C38 C37 121.7(4) . . ?
C36 C37 C42 121.3(3) . . ?
C38 C37 C36 116.1(4) . . ?
C38 C37 C42 122.6(4) . . ?
C39 C40 C41 121.7(5) . . ?
C38 C39 C43 119.9(5) . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 C43 120.2(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.119 0.209 0.006 69.2 7.4 ?
2 0.381 0.291 0.506 69.2 8.2 ?
3 -0.381 0.709 0.494 69.2 7.2 ?
4 0.119 0.791 -0.006 69.2 7.5 ?
5 0.244 0.785 0.743 9.2 0.0 ?
6 0.256 0.285 0.757 9.2 0.2 ?
7 0.744 0.715 0.243 9.2 0.0 ?
8 0.756 0.215 0.257 9.2 0.1 ?

_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 2.030
_oxdiff_exptl_absorpt_empirical_full_min 0.614
