#------------------------------------------------------------------------------
#$Date: 2023-04-27 02:02:05 +0300 (Thu, 27 Apr 2023) $
#$Revision: 282867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712882.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_7712882
loop_
_publ_author_name
'Deriabin, Konstantin V.'
'Golovenko, Ekaterina A.'
'Antonov, Nikita S.'
'Baykov, Sergey V.'
'Boyarskiy, Vadim P.'
'Islamova, Regina M.'
_publ_section_title
;
 Platinum macrocatalyst for heterogeneous Si-O dehydrocoupling.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00651d
_journal_year                    2023
_chemical_formula_moiety         'C34 H32 Cl N5 O2 Pt, 2(C3 F3)'
_chemical_formula_sum            'C40 H32 Cl F6 N5 O2 Pt'
_chemical_formula_weight         959.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-22 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.1440(10)
_cell_angle_beta                 103.5320(10)
_cell_angle_gamma                92.7200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.54280(10)
_cell_length_b                   14.88440(10)
_cell_length_c                   15.92190(10)
_cell_measurement_reflns_used    18763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.0590
_cell_measurement_theta_min      2.9720
_cell_volume                     1866.05(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -62.00   0.50    0.20    --  -39.58 -69.00  56.00   52
  2  ω    -56.00 -31.00   0.50    0.20    --  -39.58  69.00-171.00   50
  3  ω    -11.00  20.00   0.50    0.20    --  -39.58  69.00-171.00   62
  4  ω     76.00 157.00   0.50    0.30    --   94.79  69.00-171.00  162
  5  ω     92.00 117.00   0.50    0.30    --   94.79 -69.00  56.00   50
  6  ω     39.00  65.00   0.50    0.30    --   94.79 -69.00  56.00   52
  7  ω    -58.00  24.00   0.50    0.20    --  -39.58  54.00   0.00  164
  8  ω    -15.00  25.00   0.50    0.20    --  -39.58  65.00  90.00   80
  9  ω    -58.00 -32.00   0.50    0.20    --  -39.58 -32.00  30.00   52
 10  ω    -57.00 -15.00   0.50    0.20    --  -39.58 138.00-150.00   84
 11  ω    -55.00 -29.00   0.50    0.20    --  -39.58 -69.00  56.00   52
 12  ω    -60.00 -20.00   0.50    0.20    --  -39.58  65.00  90.00   80
 13  ω    -93.00 -65.00   0.50    0.20    --  -39.58 138.00-150.00   56
 14  ω    -66.00 -14.00   0.50    0.20    --  -39.58 138.00 -30.00  104
 15  ω    -94.00 -69.00   0.50    0.20    --  -39.58 138.00 -30.00   50
 16  ω     24.00  60.00   0.50    0.20    --   39.58-138.00-150.00   72
 17  ω     69.00  98.00   0.50    0.20    --   39.58  43.00   0.00   58
 18  ω     31.00  57.00   0.50    0.20    --   39.58  54.00-120.00   52
 19  ω     65.00  93.00   0.50    0.20    --   39.58-138.00-150.00   56
 20  ω     31.00  60.00   0.50    0.20    --   39.58  43.00   0.00   58
 21  ω     30.00  62.00   0.50    0.20    --   39.58  32.00-180.00   64
 22  ω     63.00 102.00   0.50    0.20    --   39.58  69.00-171.00   78
 23  ω     69.00 100.00   0.50    0.20    --   39.58  54.00 120.00   62
 24  ω     26.00  51.00   0.50    0.20    --   39.58 -32.00 120.00   50
 25  ω     67.00 101.00   0.50    0.20    --   39.58  32.00-180.00   68
 26  ω     22.00  57.00   0.50    0.20    --   39.58  54.00 120.00   70
 27  ω     19.00  97.00   0.50    0.20    --   39.58  65.00 -90.00  156
 28  ω     21.00  46.00   0.50    0.20    --   39.58  69.00-171.00   50
 29  ω     34.00  59.00   0.50    0.20    --   39.58 -69.00  56.00   50
 30  ω     60.00 100.00   0.50    0.20    --   39.58  54.00-120.00   80
 31  ω     35.00  61.00   0.50    0.20    --   39.58  43.00 150.00   52
 32  ω     45.00 106.00   0.50    0.30    --   94.79 -42.00   0.00  122
 33  ω     46.00 115.00   0.50    0.30    --   94.79 -59.00-120.00  138
 34  ω     95.00 138.00   0.50    0.30    --   94.79  96.00 -90.00   86
 35  ω    112.00 149.00   0.50    0.30    --   94.79  68.00   0.00   74
 36  ω     38.00 105.00   0.50    0.30    --   94.79 -33.00-120.00  134
 37  ω     74.00  99.00   0.50    0.30    --   94.79-117.00 -60.00   50
 38  ω     63.00 111.00   0.50    0.30    --   94.79 -68.00  30.00   96
 39  ω    107.00 155.00   0.50    0.30    --   94.79  77.00 -60.00   96
 40  ω     49.00 116.00   0.50    0.30    --   94.79-145.00 -90.00  134
 41  ω     31.00 107.00   0.50    0.30    --   94.79-117.00 -90.00  152
 42  ω     88.00 150.00   0.50    0.30    --   94.79  77.00 120.00  124
 43  ω     74.00 109.00   0.50    0.30    --   94.79-117.00 150.00   70
 44  ω    119.00 151.00   0.50    0.30    --   94.79  77.00  30.00   64
 45  ω     36.00  61.00   0.50    0.30    --   94.79-117.00 150.00   50
 46  ω     29.00 107.00   0.50    0.30    --   94.79-117.00  60.00  156
 47  ω     97.00 132.00   0.50    0.30    --   94.79  33.00 120.00   70
 48  ω    101.00 126.00   0.50    0.30    --   94.79-145.00  60.00   50
 49  ω     57.00  89.00   0.50    0.30    --   94.79-145.00  60.00   64
 50  ω     83.00 144.00   0.50    0.30    --   94.79  77.00-150.00  122
 51  ω     80.00 141.00   0.50    0.30    --   94.79  59.00-180.00  122
 52  ω     24.00  96.00   0.50    0.30    --   94.79 -96.00  60.00  144
 53  ω     90.00 154.00   0.50    0.30    --   94.79  77.00  60.00  128
 54  ω    117.00 156.00   0.50    0.30    --   94.79  25.00 -90.00   78
 55  ω     42.00 108.00   0.50    0.30    --   94.79-145.00-120.00  132
 56  ω     27.00 119.00   0.50    0.30    --   94.79 -87.00 -90.00  184
 57  ω     76.00 157.00   0.50    0.30    --   94.79  59.00 150.00  162
 58  ω    -23.00   2.00   0.50    0.20    --  -39.58  69.00-171.00   50
 59  ω    -42.00 -17.00   0.50    0.20    --    4.00 119.00 173.24   50
 60  ω    -42.00 -17.00   0.50    0.20    --   20.00 145.00 163.31   50
 61  ω    -13.00  12.00   0.50    0.20    --   24.00 104.00 -55.60   50
 62  ω     -8.00  17.00   0.50    0.20    --   24.00  95.00  46.43   50
 63  ω     -8.00  17.00   0.50    0.20    --   24.00  96.00 -93.64   50
 64  ω      3.00  28.00   0.50    0.20    --   32.00  87.00 120.21   50
 65  ω      3.00  28.00   0.50    0.20    --   32.00  88.00 173.61   50
 66  ω      2.00  27.00   0.50    0.20    --   32.00  90.00 -50.05   50
 67  ω      2.00  27.00   0.50    0.20    --   32.00  89.00  19.96   50
 68  ω      2.00  27.00   0.50    0.20    --   32.00  90.00-159.85   50
 69  ω    -58.00 -33.00   0.50    0.20    --  -39.58  54.00 -60.00   50
 70  ω     13.00  38.00   0.50    0.20    --   39.58  81.00 -37.46   50
 71  ω     13.00  38.00   0.50    0.20    --   39.58  82.00  97.51   50
 72  ω     14.00  39.00   0.50    0.20    --   40.00  78.00-124.56   50
 73  ω     14.00  39.00   0.50    0.20    --   40.00  80.00-179.06   50
 74  ω     14.00  39.00   0.50    0.20    --   40.00  80.00 -46.16   50
 75  ω     14.00  42.00   0.50    0.20    --   40.00  81.00 -98.99   56
 76  ω     13.00  38.00   0.50    0.20    --   40.00  81.00  15.34   50
 77  ω     13.00  38.00   0.50    0.20    --   40.00  82.00  56.94   50
 78  ω     14.00  39.00   0.50    0.20    --   40.00  80.00 149.31   50
 79  ω     22.00  48.00   0.50    0.20    --   44.00  71.00 127.60   52
 80  ω     26.00  52.00   0.50    0.20    --   48.00  68.00  17.87   52
 81  ω     25.00  51.00   0.50    0.20    --   48.00  69.00  66.97   52
 82  ω     33.00  59.00   0.50    0.20    --   52.00  69.00 175.56   52
 83  ω     92.00 117.00   0.50    0.20    --   52.00  69.00 175.56   50
 84  ω     29.00  55.00   0.50    0.20    --   52.00  69.00 -86.06   52
 85  ω     91.00 117.00   0.50    0.20    --   52.00  69.00 -86.06   52
 86  ω     38.00  64.00   0.50    0.20    --   56.00  63.00 -12.60   52
 87  ω     37.00  62.00   0.50    0.20    --   60.00  71.00-160.11   50
 88  ω     86.00 124.00   0.50    0.20    --   60.00  70.00  30.95   76
 89  ω     37.00  75.00   0.50    0.20    --   60.00  70.00  30.95   76
 90  ω     37.00  63.00   0.50    0.20    --   60.00  70.00 -42.31   52
 91  ω     42.00  68.00   0.50    0.20    --   60.00  57.00 -93.89   52
 92  ω     37.00  62.00   0.50    0.20    --   60.00  69.00 146.14   50
 93  ω     50.00  97.00   0.50    0.20    --   64.00  71.00  84.12   94
 94  ω    104.00 129.00   0.50    0.20    --   64.00  66.00 -65.10   50
 95  ω     42.00  68.00   0.50    0.20    --   64.00  66.00 -65.10   52
 96  ω     41.00  66.00   0.50    0.20    --   64.00  70.00  65.40   50
 97  ω     46.00  83.00   0.50    0.30    --   68.00  64.00   4.27   74
 98  ω     50.00  76.00   0.50    0.30    --   72.00  65.00 -94.09   52
 99  ω     49.00  98.00   0.50    0.30    --   72.00  68.00-142.20   98
100  ω     50.00  76.00   0.50    0.30    --   72.00  67.00 -13.96   52
101  ω     59.00 131.00   0.50    0.30    --   72.00  54.00 -45.25  144
102  ω     49.00  75.00   0.50    0.30    --   72.00  68.00  74.96   52
103  ω     50.00  75.00   0.50    0.30    --   72.00  64.00 170.58   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1497044000
_diffrn_orient_matrix_UB_12      0.0393249000
_diffrn_orient_matrix_UB_13      -0.0445882000
_diffrn_orient_matrix_UB_21      0.0636226000
_diffrn_orient_matrix_UB_22      0.0991768000
_diffrn_orient_matrix_UB_23      0.0692066000
_diffrn_orient_matrix_UB_31      0.0921617000
_diffrn_orient_matrix_UB_32      0.0231687000
_diffrn_orient_matrix_UB_33      -0.0649412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexafluorobenzene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0348P)²+0.6366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6407
_reflns_number_total             6764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00651d2.cif
_cod_data_source_block           svb-548
_cod_database_code               7712882
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C35 H33 Cl4 O2 N Pt '
_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   0.435
_shelx_estimated_absorpt_t_min   0.368
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
1.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C1(H1), C24(H24), C2(H2), C26(H26), C3(H3), C4(H4), C30(H30),
 C9(H9), C11(H11), C10(H10), C18(H18), C19(H19), C20(H20)
1.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C)
1.d :
 C34(H34)
;
_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.854
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.16529(2) 0.63049(2) 0.88656(2) 0.02120(6) Uani 1 1 d . . . . .
Cl1 Cl -0.34033(10) 0.70363(6) 0.97597(6) 0.03066(18) Uani 1 1 d . . . . .
F1S F 0.0668(3) 0.36435(16) 0.58153(15) 0.0496(6) Uani 1 1 d . . . . .
F5S F 1.4877(3) 0.16149(16) 0.45348(16) 0.0492(6) Uani 1 1 d . . . . .
F6S F 1.7066(3) 0.04408(17) 0.40766(15) 0.0464(6) Uani 1 1 d . . . . .
O2 O 0.6930(3) 0.19800(17) 0.68775(16) 0.0307(5) Uani 1 1 d . . . . .
F4S F 1.2758(3) 0.11673(17) 0.54287(16) 0.0478(6) Uani 1 1 d . . . . .
O1 O 0.4730(3) 0.13912(16) 0.75017(17) 0.0336(6) Uani 1 1 d . . . . .
F3S F 0.2429(3) 0.62820(17) 0.50583(16) 0.0512(6) Uani 1 1 d . . . . .
N1 N -0.1927(3) 0.50434(18) 0.91153(17) 0.0211(5) Uani 1 1 d . . . . .
F2S F 0.3097(3) 0.49243(19) 0.58583(16) 0.0559(6) Uani 1 1 d . . . . .
N2 N 0.0120(3) 0.47666(18) 0.83923(17) 0.0228(6) Uani 1 1 d . . . . .
N5 N 0.1167(3) 0.41165(18) 0.80886(17) 0.0238(6) Uani 1 1 d . . . . .
N4 N -0.0972(3) 0.82529(19) 0.86505(19) 0.0282(6) Uani 1 1 d . . . . .
N3 N 0.0310(3) 0.56998(18) 0.74853(17) 0.0238(6) Uani 1 1 d . . . . .
C15 C -0.1212(4) 0.7501(2) 0.8680(2) 0.0267(7) Uani 1 1 d . . . . .
C29 C 0.5964(4) 0.3522(2) 0.7054(2) 0.0274(7) Uani 1 1 d . . . . .
H29 H 0.678283 0.374429 0.682385 0.033 Uiso 1 1 calc R U . . .
C1 C -0.2992(4) 0.4785(2) 0.9532(2) 0.0257(7) Uani 1 1 d . . . . .
H1 H -0.372994 0.520925 0.972403 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2452(4) 0.4429(2) 0.7927(2) 0.0259(7) Uani 1 1 d . . . . .
H24 H 0.265130 0.508110 0.798729 0.031 Uiso 1 1 calc R U . . .
C2 C -0.3040(4) 0.3927(2) 0.9687(2) 0.0287(7) Uani 1 1 d . . . . .
H2 H -0.381554 0.374954 0.996865 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5883(4) 0.2621(2) 0.7108(2) 0.0257(7) Uani 1 1 d . . . . .
C5 C -0.0879(4) 0.4451(2) 0.8843(2) 0.0229(7) Uani 1 1 d . . . . .
C27 C 0.4659(4) 0.2293(2) 0.7450(2) 0.0271(7) Uani 1 1 d . . . . .
C6 C -0.0245(4) 0.5588(2) 0.8124(2) 0.0234(7) Uani 1 1 d . . . . .
C26 C 0.3527(4) 0.2865(2) 0.7700(2) 0.0256(7) Uani 1 1 d . . . . .
H26 H 0.268275 0.263234 0.790649 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3605(4) 0.3791(2) 0.7652(2) 0.0261(7) Uani 1 1 d . . . . .
C7 C 0.0020(4) 0.6460(2) 0.7125(2) 0.0260(7) Uani 1 1 d . . . . .
C3 C -0.1932(4) 0.3322(2) 0.9423(2) 0.0288(7) Uani 1 1 d . . . . .
H3 H -0.194109 0.272652 0.952887 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0823(4) 0.3582(2) 0.9011(2) 0.0261(7) Uani 1 1 d . . . . .
H4 H -0.003926 0.318156 0.884355 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1383(4) 0.7092(2) 0.7232(2) 0.0324(8) Uani 1 1 d . . . . .
C30 C 0.4842(4) 0.4114(2) 0.7339(2) 0.0282(7) Uani 1 1 d . . . . .
H30 H 0.492356 0.474525 0.731778 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8189(4) 0.2274(3) 0.6511(2) 0.0319(8) Uani 1 1 d . . . . .
H32A H 0.891784 0.282703 0.696667 0.038 Uiso 1 1 calc R U . . .
H32B H 0.770951 0.244835 0.596047 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9081(4) 0.1464(3) 0.6285(2) 0.0347(8) Uani 1 1 d . . . . .
C5S C 1.4922(4) 0.0811(3) 0.4756(2) 0.0373(9) Uani 1 1 d . . . . .
C12 C -0.1514(4) 0.6527(2) 0.6600(2) 0.0287(7) Uani 1 1 d . . . . .
C31 C 0.3670(5) 0.1098(3) 0.7976(3) 0.0366(9) Uani 1 1 d . . . . .
H31A H 0.253906 0.108711 0.765080 0.055 Uiso 1 1 calc R U . . .
H31B H 0.389015 0.154428 0.859362 0.055 Uiso 1 1 calc R U . . .
H31C H 0.385515 0.046266 0.800694 0.055 Uiso 1 1 calc R U . . .
C14 C -0.2990(4) 0.5852(3) 0.6457(2) 0.0328(8) Uani 1 1 d . . . . .
H14A H -0.267956 0.521504 0.639828 0.049 Uiso 1 1 calc R U . . .
H14B H -0.379387 0.583897 0.590067 0.049 Uiso 1 1 calc R U . . .
H14C H -0.345772 0.606098 0.697816 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0679(5) 0.9178(2) 0.8628(2) 0.0335(8) Uani 1 1 d . . . . .
C1S C 0.0340(5) 0.4312(3) 0.5416(2) 0.0366(8) Uani 1 1 d . . . . .
C4S C 1.3865(4) 0.0589(3) 0.5218(2) 0.0367(9) Uani 1 1 d . . . . .
C9 C 0.1178(5) 0.7812(3) 0.6832(3) 0.0383(9) Uani 1 1 d . . . . .
H9 H 0.208242 0.825543 0.691573 0.046 Uiso 1 1 calc R U . . .
C6S C 1.6046(4) 0.0217(3) 0.4529(2) 0.0365(8) Uani 1 1 d . . . . .
C11 C -0.1643(5) 0.7246(3) 0.6195(2) 0.0360(8) Uani 1 1 d . . . . .
H11 H -0.266419 0.729457 0.582626 0.043 Uiso 1 1 calc R U . . .
C34 C 0.9798(5) 0.0802(3) 0.6106(3) 0.0456(10) Uani 1 1 d . . . . .
H34 H 1.037384 0.027093 0.596275 0.055 Uiso 1 1 calc R U . . .
C21 C -0.1967(5) 0.9541(3) 0.8158(3) 0.0419(10) Uani 1 1 d . . . . .
C3S C 0.1227(5) 0.5654(3) 0.5034(2) 0.0360(8) Uani 1 1 d . . . . .
C10 C -0.0320(5) 0.7886(3) 0.6319(3) 0.0408(9) Uani 1 1 d . . . . .
H10 H -0.044316 0.837748 0.604911 0.049 Uiso 1 1 calc R U . . .
C2S C 0.1560(5) 0.4967(3) 0.5447(2) 0.0375(9) Uani 1 1 d . . . . .
C13 C 0.3036(4) 0.6983(3) 0.7764(3) 0.0414(9) Uani 1 1 d . . . . .
H13A H 0.298422 0.698355 0.837239 0.062 Uiso 1 1 calc R U . . .
H13B H 0.382246 0.751183 0.781816 0.062 Uiso 1 1 calc R U . . .
H13C H 0.337326 0.638430 0.744660 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0863(5) 0.9668(3) 0.9074(3) 0.0425(10) Uani 1 1 d . . . . .
C18 C 0.1093(7) 1.0590(3) 0.9061(3) 0.0648(15) Uani 1 1 d . . . . .
H18 H 0.210936 1.096289 0.938031 0.078 Uiso 1 1 calc R U . . .
C19 C -0.0106(8) 1.0980(3) 0.8599(4) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.009941 1.160964 0.859160 0.095 Uiso 1 1 calc R U . . .
C23 C -0.3597(5) 0.8967(3) 0.7728(3) 0.0569(12) Uani 1 1 d . . . . .
H23A H -0.348411 0.835927 0.730556 0.085 Uiso 1 1 calc R U . . .
H23B H -0.431521 0.931241 0.739442 0.085 Uiso 1 1 calc R U . . .
H23C H -0.405921 0.885461 0.820124 0.085 Uiso 1 1 calc R U . . .
C22 C 0.2169(5) 0.9224(3) 0.9545(3) 0.0546(12) Uani 1 1 d . . . . .
H22A H 0.180307 0.901462 1.000366 0.082 Uiso 1 1 calc R U . . .
H22B H 0.314305 0.968719 0.984154 0.082 Uiso 1 1 calc R U . . .
H22C H 0.242194 0.867701 0.909912 0.082 Uiso 1 1 calc R U . . .
C20 C -0.1614(7) 1.0460(3) 0.8143(4) 0.0669(16) Uani 1 1 d . . . . .
H20 H -0.242311 1.073537 0.781512 0.080 Uiso 1 1 calc R U . . .
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 Cl1 94.38(8) . . ?
C15 Pt1 Cl1 87.74(10) . . ?
C15 Pt1 N1 175.37(11) . . ?
C15 Pt1 C6 96.97(13) . . ?
C6 Pt1 Cl1 175.26(9) . . ?
C6 Pt1 N1 80.96(11) . . ?
C28 O2 C32 116.7(3) . . ?
C27 O1 C31 115.7(3) . . ?
C1 N1 Pt1 126.7(2) . . ?
C5 N1 Pt1 113.67(19) . . ?
C5 N1 C1 119.6(3) . . ?
N5 N2 C6 127.0(2) . . ?
C5 N2 N5 113.8(2) . . ?
C5 N2 C6 117.7(3) . . ?
C24 N5 N2 118.4(3) . . ?
C15 N4 C16 179.2(3) . . ?
C6 N3 C7 124.0(3) . . ?
N4 C15 Pt1 173.4(3) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(3) . . ?
C2 C1 H1 119.1 . . ?
N5 C24 H24 119.8 . . ?
N5 C24 C25 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
O2 C28 C29 125.8(3) . . ?
O2 C28 C27 114.4(3) . . ?
C29 C28 C27 119.8(3) . . ?
N1 C5 N2 115.1(3) . . ?
N1 C5 C4 121.5(3) . . ?
N2 C5 C4 123.4(3) . . ?
O1 C27 C28 114.6(3) . . ?
C26 C27 O1 125.2(3) . . ?
C26 C27 C28 120.2(3) . . ?
N2 C6 Pt1 109.0(2) . . ?
N3 C6 Pt1 133.9(2) . . ?
N3 C6 N2 117.1(3) . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C26 C25 C24 122.4(3) . . ?
C30 C25 C24 118.8(3) . . ?
C30 C25 C26 118.8(3) . . ?
C8 C7 N3 116.7(3) . . ?
C12 C7 N3 122.1(3) . . ?
C12 C7 C8 120.8(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C7 C8 C13 120.2(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 121.0(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 C29 120.9(3) . . ?
C25 C30 H30 119.6 . . ?
O2 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
O2 C32 C33 106.1(3) . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C34 C33 C32 179.4(4) . . ?
F5S C5S C4S 120.2(3) . . ?
F5S C5S C6S 119.7(3) . . ?
C6S C5S C4S 120.1(4) . . ?
C7 C12 C14 122.2(3) . . ?
C11 C12 C7 117.9(3) . . ?
C11 C12 C14 119.8(3) . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C16 C21 117.4(3) . . ?
C17 C16 N4 117.6(3) . . ?
C17 C16 C21 125.0(4) . . ?
F1S C1S C3S 120.0(3) . 2_566 ?
F1S C1S C2S 120.6(4) . . ?
C3S C1S C2S 119.4(3) 2_566 . ?
F4S C4S C5S 119.8(4) . . ?
F4S C4S C6S 120.2(3) . 2_856 ?
C6S C4S C5S 120.0(3) 2_856 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
F6S C6S C5S 119.4(3) . . ?
F6S C6S C4S 120.7(3) . 2_856 ?
C4S C6S C5S 119.9(3) 2_856 . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.2 . . ?
C33 C34 H34 180.0 . . ?
C16 C21 C23 120.8(4) . . ?
C20 C21 C16 115.4(4) . . ?
C20 C21 C23 123.7(4) . . ?
F3S C3S C1S 119.8(3) . 2_566 ?
F3S C3S C2S 120.3(3) . . ?
C1S C3S C2S 119.9(3) 2_566 . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
F2S C2S C1S 120.1(3) . . ?
F2S C2S C3S 119.2(3) . . ?
C1S C2S C3S 120.7(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 C22 121.5(3) . . ?
C18 C17 C16 115.9(4) . . ?
C18 C17 C22 122.5(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.9(5) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(5) . . ?
C19 C20 H20 119.4 . . ?
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 2.3844(8) . ?
Pt1 N1 2.045(2) . ?
Pt1 C15 1.923(3) . ?
Pt1 C6 2.006(3) . ?
F1S C1S 1.337(4) . ?
F5S C5S 1.343(4) . ?
F6S C6S 1.341(4) . ?
O2 C28 1.368(4) . ?
O2 C32 1.445(4) . ?
F4S C4S 1.342(4) . ?
O1 C27 1.372(4) . ?
O1 C31 1.434(4) . ?
F3S C3S 1.341(4) . ?
N1 C1 1.348(4) . ?
N1 C5 1.340(4) . ?
F2S C2S 1.337(4) . ?
N2 N5 1.406(3) . ?
N2 C5 1.383(4) . ?
N2 C6 1.434(4) . ?
N5 C24 1.281(4) . ?
N4 C15 1.144(4) . ?
N4 C16 1.400(4) . ?
N3 C6 1.267(4) . ?
N3 C7 1.419(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.369(5) . ?
C29 C30 1.396(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.452(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C28 C27 1.415(4) . ?
C5 C4 1.396(4) . ?
C27 C26 1.369(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.402(4) . ?
C25 C30 1.392(4) . ?
C7 C8 1.407(5) . ?
C7 C12 1.406(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C8 C9 1.397(5) . ?
C8 C13 1.510(5) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.457(5) . ?
C33 C34 1.183(5) . ?
C5S C4S 1.375(5) . ?
C5S C6S 1.375(5) . ?
C12 C14 1.504(5) . ?
C12 C11 1.399(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C21 1.404(5) . ?
C16 C17 1.392(5) . ?
C1S C3S 1.374(5) 2_566 ?
C1S C2S 1.375(5) . ?
C4S C6S 1.373(5) 2_856 ?
C9 H9 0.9500 . ?
C9 C10 1.376(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(5) . ?
C34 H34 0.9500 . ?
C21 C23 1.494(6) . ?
C21 C20 1.395(6) . ?
C3S C2S 1.377(5) . ?
C10 H10 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 C18 1.384(6) . ?
C17 C22 1.488(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C1 C2 -178.2(2) . . . . ?
Pt1 N1 C5 N2 -4.1(3) . . . . ?
Pt1 N1 C5 C4 176.0(2) . . . . ?
F1S C1S C2S F2S 1.8(5) . . . . ?
F1S C1S C2S C3S 179.8(3) . . . . ?
F5S C5S C4S F4S 1.7(5) . . . . ?
F5S C5S C4S C6S -177.7(3) . . . 2_856 ?
F5S C5S C6S F6S -1.1(5) . . . . ?
F5S C5S C6S C4S 177.7(3) . . . 2_856 ?
O2 C28 C27 O1 0.5(4) . . . . ?
O2 C28 C27 C26 -179.5(3) . . . . ?
O1 C27 C26 C25 177.5(3) . . . . ?
F3S C3S C2S F2S -1.1(5) . . . . ?
F3S C3S C2S C1S -179.1(3) . . . . ?
N1 C1 C2 C3 1.5(5) . . . . ?
N1 C5 C4 C3 3.3(5) . . . . ?
N2 N5 C24 C25 177.2(3) . . . . ?
N2 C5 C4 C3 -176.7(3) . . . . ?
N5 N2 C5 N1 -177.9(2) . . . . ?
N5 N2 C5 C4 2.0(4) . . . . ?
N5 N2 C6 Pt1 -174.9(2) . . . . ?
N5 N2 C6 N3 7.0(4) . . . . ?
N5 C24 C25 C26 -11.1(5) . . . . ?
N5 C24 C25 C30 169.6(3) . . . . ?
N4 C16 C21 C23 2.0(5) . . . . ?
N4 C16 C21 C20 -179.2(3) . . . . ?
N4 C16 C17 C18 -178.1(3) . . . . ?
N4 C16 C17 C22 1.1(5) . . . . ?
N3 C7 C8 C9 175.5(3) . . . . ?
N3 C7 C8 C13 -4.0(5) . . . . ?
N3 C7 C12 C14 5.8(5) . . . . ?
N3 C7 C12 C11 -173.4(3) . . . . ?
C29 C28 C27 O1 -177.9(3) . . . . ?
C29 C28 C27 C26 2.1(5) . . . . ?
C1 N1 C5 N2 177.6(3) . . . . ?
C1 N1 C5 C4 -2.3(4) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C24 C25 C30 C29 -179.1(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C28 O2 C32 C33 -177.6(3) . . . . ?
C28 C29 C30 C25 -2.0(5) . . . . ?
C28 C27 C26 C25 -2.4(5) . . . . ?
C5 N1 C1 C2 -0.1(5) . . . . ?
C5 N2 N5 C24 -158.5(3) . . . . ?
C5 N2 C6 Pt1 19.7(3) . . . . ?
C5 N2 C6 N3 -158.4(3) . . . . ?
C27 C26 C25 C24 -178.7(3) . . . . ?
C27 C26 C25 C30 0.6(5) . . . . ?
C6 N2 N5 C24 35.7(4) . . . . ?
C6 N2 C5 N1 -10.7(4) . . . . ?
C6 N2 C5 C4 169.3(3) . . . . ?
C6 N3 C7 C8 116.6(4) . . . . ?
C6 N3 C7 C12 -70.2(4) . . . . ?
C26 C25 C30 C29 1.6(5) . . . . ?
C7 N3 C6 Pt1 0.7(5) . . . . ?
C7 N3 C6 N2 178.2(3) . . . . ?
C7 C8 C9 C10 -2.0(6) . . . . ?
C7 C12 C11 C10 -1.4(5) . . . . ?
C8 C7 C12 C14 178.8(3) . . . . ?
C8 C7 C12 C11 -0.5(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C30 C29 C28 O2 -178.1(3) . . . . ?
C30 C29 C28 C27 0.2(5) . . . . ?
C32 O2 C28 C29 -2.6(5) . . . . ?
C32 O2 C28 C27 179.1(3) . . . . ?
C12 C7 C8 C9 2.2(5) . . . . ?
C12 C7 C8 C13 -177.4(3) . . . . ?
C12 C11 C10 C9 1.6(6) . . . . ?
C31 O1 C27 C28 170.6(3) . . . . ?
C31 O1 C27 C26 -9.4(5) . . . . ?
C14 C12 C11 C10 179.3(3) . . . . ?
C16 C21 C20 C19 -2.5(6) . . . . ?
C16 C17 C18 C19 -2.9(6) . . . . ?
C1S C3S C2S F2S 177.9(3) 2_566 . . . ?
C1S C3S C2S C1S -0.1(6) 2_566 . . . ?
C4S C5S C6S F6S 179.8(3) . . . . ?
C4S C5S C6S C4S -1.3(6) . . . 2_856 ?
C6S C5S C4S F4S -179.3(3) . . . . ?
C6S C5S C4S C6S 1.3(6) . . . 2_856 ?
C21 C16 C17 C18 1.7(5) . . . . ?
C21 C16 C17 C22 -179.0(4) . . . . ?
C3S C1S C2S F2S -177.9(3) 2_566 . . . ?
C3S C1S C2S C3S 0.1(6) 2_566 . . . ?
C13 C8 C9 C10 177.5(4) . . . . ?
C17 C16 C21 C23 -177.9(4) . . . . ?
C17 C16 C21 C20 0.9(5) . . . . ?
C17 C18 C19 C20 1.5(7) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C23 C21 C20 C19 176.2(4) . . . . ?
C22 C17 C18 C19 177.8(4) . . . . ?
