#------------------------------------------------------------------------------
#$Date: 2022-04-14 02:03:55 +0300 (Thu, 14 Apr 2022) $
#$Revision: 274518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710042
loop_
_publ_author_name
'Kashina, Maria V.'
'Luzyanin, Konstantin V.'
'Katlenok, Eugene A.'
'Novikov, Alexander S.'
'Kinzhalov, Mikhail A.'
_publ_section_title
;
 Experimental and computational tuning of metalla-N-heterocyclic carbenes
 at palladium(ii) and platinum(ii) centers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00252C
_journal_year                    2022
_chemical_formula_moiety         'C46 H47 N9 Pt2 S2'
_chemical_formula_sum            'C46 H47 N9 Pt2 S2'
_chemical_formula_weight         1180.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.08540(10)
_cell_length_b                   30.3986(3)
_cell_length_c                   18.7295(2)
_cell_measurement_reflns_used    54662
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      77.0520
_cell_measurement_theta_min      2.7740
_cell_volume                     4559.89(9)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_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_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
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.092
_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_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0212
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8064
_reflns_number_total             8233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00252c2.cif
_cod_data_source_block           2ver0-15674_kmv-261
_cod_database_code               7710042
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C46 H48 N9 S2 Pt2 '
_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.
;
_shelx_estimated_absorpt_t_max   0.368
_shelx_estimated_absorpt_t_min   0.368
_diffrn_oxdiff_digest_frames
;
01c6ea38619fd2cf191c221520eace1e5600069b49f
;
_diffrn_oxdiff_digest_hkl
;
01d2477a6c4a2dc148ba76872b00b16afec143
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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)
;
_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
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'
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 . . . .
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'
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) . . ?
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_
_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 ?
