#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:57:08 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705653.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_7705653
loop_
_publ_author_name
'Maliszewski, Benon P.'
'Tzouras, Nikolaos V.'
'Guillet, Sébastien G'
'Saab, Marina'
'Beliš, Marek'
'Van Hecke, Kristof'
'Nahra, Fady'
'Nolan, Steven P.'
_publ_section_title
;
 A general protocol for the synthesis of Pt-NHC (NHC = N-heterocyclic
 carbene) hydrosilylation catalysts.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14673
_journal_page_last               14679
_journal_paper_doi               10.1039/d0dt03480k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H44 Cl2 N2 Pt S'
_chemical_formula_sum            'C29 H44 Cl2 N2 Pt S'
_chemical_formula_weight         718.70
_chemical_name_systematic        BM15-3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-25
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.9235(2)
_cell_length_b                   30.6798(4)
_cell_length_c                   16.1692(2)
_cell_measurement_reflns_used    19141
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6860
_cell_measurement_theta_min      4.9170
_cell_volume                     8891.13(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -1.00   1.00    4.00    --  -41.68 -19.00-150.00  121
  2  ω      6.00  83.00   1.00    4.00    --   41.68 -99.00 -90.00   77
  3  ω     34.00 135.00   1.00   12.50    --  106.01 -61.00 -90.00  101
  4  ω     33.00 112.00   1.00   12.50    --  106.01-125.00-180.00   79
  5  ω     53.00 178.00   1.00   12.50    --  106.01  15.00 120.00  125
  6  ω     23.00 107.00   1.00   12.50    --  106.01 -94.00  90.00   84
  7  ω   -116.00 -17.00   1.00    4.00    --  -41.68 -38.00 120.00   99
  8  ω     14.00 115.00   1.00    4.00    --   41.68  57.00  30.00  101
  9  ω     77.00 178.00   1.00   12.50    --  106.01  61.00 -30.00  101
 10  ω     33.00 112.00   1.00   12.50    --  106.01-125.00 -60.00   79
 11  ω     77.00 178.00   1.00   12.50    --  106.01  61.00 150.00  101
 12  ω     53.00 178.00   1.00   12.50    --  106.01  15.00 -90.00  125
 13  ω   -115.00 -14.00   1.00    4.00    --  -41.68 -57.00  60.00  101
 14  ω     27.00  98.00   1.00    4.00    --   41.68-125.00 120.00   71
 15  ω     77.00 178.00   1.00   12.50    --  106.01  61.00   0.00  101
 16  ω     77.00 136.00   1.00   12.50    --  106.01  61.00 -60.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0531110000
_diffrn_orient_matrix_UB_12      0.0333135000
_diffrn_orient_matrix_UB_13      0.0398740000
_diffrn_orient_matrix_UB_21      0.0635155000
_diffrn_orient_matrix_UB_22      0.0338409000
_diffrn_orient_matrix_UB_23      0.0025232000
_diffrn_orient_matrix_UB_31      -0.0231144000
_diffrn_orient_matrix_UB_32      0.0163514000
_diffrn_orient_matrix_UB_33      -0.0864681000
_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  0.0790
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83614
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.884
_diffrn_reflns_theta_min         2.855
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.314
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Hexane diffusion in acetone'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.053
_refine_diff_density_max         3.925
_refine_diff_density_min         -2.469
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         17663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+155.1160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14480
_reflns_number_total             17663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03480k2.cif
_cod_data_source_block           bm15-3
_cod_depositor_comments
'Adding full bibliography for 7705653--7705658.cif.'
_cod_database_code               7705653
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C29 H44 N2 Pt Cl2 S'
_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   0.585
_shelx_estimated_absorpt_t_min   0.397
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C39(H39), C42(H42), C51(H51),
 C54(H54), C68(H68), C71(H71), C80(H80), C83(H83)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C31(H31A,H31B), C32(H32A,H32B), C60(H60A,H60B),
 C61(H61A,H61B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C35(H35), C36(H36),
 C37(H37), C47(H47), C48(H48), C49(H49), C64(H64), C65(H65), C66(H66), C76(H76),
  C77(H77), C78(H78)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C)
;
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM15-3
_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 2.457
_oxdiff_exptl_absorpt_empirical_full_min 0.295
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.25003(2) 0.48505(2) 0.50121(2) 0.02168(10) Uani 1 1 d . . . . .
Pt2 Pt 0.22750(2) 0.67498(2) 1.00357(2) 0.02045(10) Uani 1 1 d . . . . .
Pt3 Pt 0.72361(2) 0.65223(2) 0.99738(2) 0.02174(10) Uani 1 1 d . . . . .
Cl1 Cl 0.21459(17) 0.54074(8) 0.58822(15) 0.0381(6) Uani 1 1 d . . . . .
Cl2 Cl 0.28411(17) 0.42750(8) 0.41848(15) 0.0360(6) Uani 1 1 d . . . . .
Cl3 Cl 0.19529(17) 0.73524(8) 0.92900(17) 0.0399(6) Uani 1 1 d . . . . .
Cl4 Cl 0.26655(16) 0.61631(9) 1.08414(15) 0.0385(6) Uani 1 1 d . . . . .
Cl5 Cl 0.7028(3) 0.70869(11) 0.91030(18) 0.0690(12) Uani 1 1 d . . . . .
Cl6 Cl 0.7441(3) 0.59254(9) 1.0803(2) 0.0672(12) Uani 1 1 d . . . . .
S1 S 0.23666(16) 0.43820(9) 0.61576(16) 0.0342(6) Uani 1 1 d . . . . .
S2 S 0.24451(16) 0.71496(10) 1.12637(17) 0.0399(6) Uani 1 1 d . . . . .
S3 S 0.71185(16) 0.60537(10) 0.88114(17) 0.0400(6) Uani 1 1 d . . . . .
N1 N 0.1904(5) 0.5372(3) 0.3612(5) 0.0276(17) Uani 1 1 d . . . . .
N2 N 0.3120(5) 0.5335(3) 0.3570(5) 0.0276(18) Uani 1 1 d . . . . .
N3 N 0.2800(5) 0.6331(3) 0.8498(5) 0.0246(17) Uani 1 1 d . . . . .
N4 N 0.1579(4) 0.6318(2) 0.8575(4) 0.0207(15) Uani 1 1 d . . . . .
N5 N 0.6625(4) 0.7024(2) 1.1386(4) 0.0213(15) Uani 1 1 d . . . . .
N6 N 0.7837(5) 0.6976(3) 1.1467(4) 0.0232(16) Uani 1 1 d . . . . .
C1 C 0.2512(6) 0.5231(3) 0.4009(6) 0.0225(19) Uani 1 1 d . . . . .
C2 C 0.2076(8) 0.5560(4) 0.2794(7) 0.046(3) Uani 1 1 d . . . . .
H2A H 0.184364 0.585014 0.272240 0.055 Uiso 1 1 calc R U . . .
H2B H 0.190860 0.536542 0.234052 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2913(7) 0.5591(4) 0.2830(7) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.313942 0.546612 0.232584 0.052 Uiso 1 1 calc R U . . .
H3B H 0.307495 0.589828 0.288749 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3887(6) 0.5325(3) 0.3833(6) 0.0248(19) Uani 1 1 d . . . . .
C5 C 0.4377(6) 0.5021(3) 0.3464(6) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.5108(6) 0.5036(3) 0.3691(7) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.544579 0.483656 0.344535 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5384(6) 0.5336(3) 0.4274(6) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.589631 0.533480 0.442921 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4891(6) 0.5634(3) 0.4620(6) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.507200 0.584055 0.501063 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4143(6) 0.5637(3) 0.4406(6) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.4108(6) 0.4701(3) 0.2795(7) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.355205 0.468253 0.282553 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4424(8) 0.4243(4) 0.2937(7) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.421164 0.404246 0.252782 0.064 Uiso 1 1 calc R U . . .
H11B H 0.429578 0.414428 0.349456 0.064 Uiso 1 1 calc R U . . .
H11C H 0.496830 0.425038 0.287967 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4316(7) 0.4862(4) 0.1927(7) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.485972 0.488946 0.188834 0.064 Uiso 1 1 calc R U . . .
H12B H 0.408422 0.514625 0.182666 0.064 Uiso 1 1 calc R U . . .
H12C H 0.413786 0.465249 0.151344 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3627(6) 0.5980(3) 0.4772(7) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.310019 0.588338 0.468090 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3755(8) 0.6037(5) 0.5710(8) 0.054(4) Uani 1 1 d . . . . .
H14A H 0.365727 0.576042 0.599201 0.081 Uiso 1 1 calc R U . . .
H14B H 0.341615 0.626130 0.592033 0.081 Uiso 1 1 calc R U . . .
H14C H 0.427234 0.612594 0.581221 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3735(10) 0.6422(4) 0.4341(10) 0.066(5) Uani 1 1 d . . . . .
H15A H 0.426080 0.650774 0.437555 0.099 Uiso 1 1 calc R U . . .
H15B H 0.342691 0.664293 0.461392 0.099 Uiso 1 1 calc R U . . .
H15C H 0.358496 0.639775 0.375908 0.099 Uiso 1 1 calc R U . . .
C16 C 0.1136(6) 0.5355(3) 0.3859(6) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.0692(6) 0.4994(3) 0.3614(6) 0.029(2) Uani 1 1 d . . . . .
C18 C -0.0046(6) 0.5001(4) 0.3835(7) 0.035(2) Uani 1 1 d . . . . .
H18 H -0.034551 0.475584 0.369482 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0377(7) 0.5342(4) 0.4248(7) 0.039(3) Uani 1 1 d . . . . .
H19 H -0.089138 0.533126 0.438574 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0060(7) 0.5704(3) 0.4463(7) 0.035(2) Uani 1 1 d . . . . .
H20 H -0.016107 0.594558 0.473679 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0824(7) 0.5712(3) 0.4273(6) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.1012(7) 0.4610(3) 0.3144(7) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.155574 0.466075 0.305155 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0914(7) 0.4181(3) 0.3623(8) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.117727 0.420094 0.415481 0.062 Uiso 1 1 calc R U . . .
H23B H 0.112029 0.393965 0.330016 0.062 Uiso 1 1 calc R U . . .
H23C H 0.038213 0.412922 0.372059 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0613(8) 0.4581(4) 0.2298(7) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.008006 0.452676 0.238190 0.074 Uiso 1 1 calc R U . . .
H24B H 0.082777 0.434124 0.197583 0.074 Uiso 1 1 calc R U . . .
H24C H 0.067864 0.485540 0.199775 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1270(7) 0.6111(3) 0.4519(7) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.181078 0.603072 0.450998 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1089(8) 0.6286(4) 0.5378(9) 0.052(3) Uani 1 1 d . . . . .
H26A H 0.057601 0.639605 0.538302 0.077 Uiso 1 1 calc R U . . .
H26B H 0.143416 0.652343 0.551613 0.077 Uiso 1 1 calc R U . . .
H26C H 0.114194 0.605174 0.578565 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1146(10) 0.6488(4) 0.3896(9) 0.059(4) Uani 1 1 d . . . . .
H27A H 0.123147 0.638251 0.333300 0.089 Uiso 1 1 calc R U . . .
H27B H 0.149439 0.672562 0.402082 0.089 Uiso 1 1 calc R U . . .
H27C H 0.063237 0.659528 0.394207 0.089 Uiso 1 1 calc R U . . .
C28 C 0.2907(8) 0.3895(4) 0.6036(8) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.270782 0.372518 0.557081 0.070 Uiso 1 1 calc R U . . .
H28B H 0.288007 0.372098 0.654302 0.070 Uiso 1 1 calc R U . . .
H28C H 0.342733 0.397237 0.592675 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2831(9) 0.4603(4) 0.7047(7) 0.050(3) Uani 1 1 d . . . . .
H29A H 0.336561 0.462966 0.693406 0.075 Uiso 1 1 calc R U . . .
H29B H 0.275726 0.440817 0.752034 0.075 Uiso 1 1 calc R U . . .
H29C H 0.262429 0.489055 0.717290 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2208(6) 0.6426(3) 0.8976(6) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.2542(6) 0.6202(3) 0.7652(6) 0.030(2) Uani 1 1 d . . . . .
H31A H 0.259866 0.644463 0.725456 0.036 Uiso 1 1 calc R U . . .
H31B H 0.282095 0.594530 0.744808 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1740(6) 0.6094(3) 0.7782(6) 0.032(2) Uani 1 1 d . . . . .
H32A H 0.142421 0.620929 0.732771 0.038 Uiso 1 1 calc R U . . .
H32B H 0.166292 0.577572 0.782887 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0843(5) 0.6309(3) 0.8893(5) 0.0205(17) Uani 1 1 d . . . . .
C34 C 0.0619(5) 0.5974(3) 0.9432(5) 0.0205(18) Uani 1 1 d . . . . .
C35 C -0.0117(6) 0.5964(3) 0.9685(6) 0.029(2) Uani 1 1 d . . . . .
H35 H -0.027420 0.574020 1.004952 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0629(5) 0.6271(3) 0.9422(6) 0.028(2) Uani 1 1 d . . . . .
H36 H -0.113014 0.626033 0.960730 0.033 Uiso 1 1 calc R U . . .
C37 C -0.0402(6) 0.6594(3) 0.8887(6) 0.028(2) Uani 1 1 d . . . . .
H37 H -0.075674 0.680443 0.870752 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0318(6) 0.6623(3) 0.8603(6) 0.028(2) Uani 1 1 d . . . . .
C39 C 0.1156(6) 0.5621(3) 0.9710(7) 0.031(2) Uani 1 1 d . . . . .
H39 H 0.167398 0.572710 0.960379 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1041(7) 0.5200(4) 0.9208(8) 0.043(3) Uani 1 1 d . . . . .
H40A H 0.053683 0.508790 0.930379 0.064 Uiso 1 1 calc R U . . .
H40B H 0.140861 0.498210 0.938305 0.064 Uiso 1 1 calc R U . . .
H40C H 0.110374 0.526294 0.861861 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1093(7) 0.5525(4) 1.0642(8) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.117354 0.579462 1.095496 0.070 Uiso 1 1 calc R U . . .
H41B H 0.146959 0.530931 1.080200 0.070 Uiso 1 1 calc R U . . .
H41C H 0.059428 0.541056 1.076086 0.070 Uiso 1 1 calc R U . . .
C42 C 0.0513(6) 0.6964(3) 0.7974(6) 0.031(2) Uani 1 1 d . . . . .
H42 H 0.106823 0.696993 0.791485 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0171(7) 0.6847(4) 0.7131(8) 0.048(3) Uani 1 1 d . . . . .
H43A H -0.037413 0.685194 0.717005 0.071 Uiso 1 1 calc R U . . .
H43B H 0.033646 0.655547 0.696786 0.071 Uiso 1 1 calc R U . . .
H43C H 0.033291 0.706004 0.671687 0.071 Uiso 1 1 calc R U . . .
C44 C 0.0252(7) 0.7426(3) 0.8218(9) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.039824 0.763383 0.778761 0.072 Uiso 1 1 calc R U . . .
H44B H 0.048477 0.750936 0.874451 0.072 Uiso 1 1 calc R U . . .
H44C H -0.029159 0.742810 0.827570 0.072 Uiso 1 1 calc R U . . .
C45 C 0.3566(6) 0.6356(3) 0.8714(6) 0.026(2) Uani 1 1 d . . . . .
C46 C 0.3987(6) 0.6727(3) 0.8462(6) 0.030(2) Uani 1 1 d . . . . .
C47 C 0.4728(6) 0.6726(3) 0.8649(7) 0.032(2) Uani 1 1 d . . . . .
H47 H 0.501736 0.697222 0.849370 0.038 Uiso 1 1 calc R U . . .
C48 C 0.5083(6) 0.6387(4) 0.9051(7) 0.038(3) Uani 1 1 d . . . . .
H48 H 0.559923 0.640516 0.918272 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4673(6) 0.6016(3) 0.9261(7) 0.036(2) Uani 1 1 d . . . . .
H49 H 0.491728 0.577647 0.951714 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3914(6) 0.5995(3) 0.9101(6) 0.029(2) Uani 1 1 d . . . . .
C51 C 0.3628(6) 0.7100(3) 0.7988(6) 0.030(2) Uani 1 1 d . . . . .
H51 H 0.307608 0.705266 0.796018 0.036 Uiso 1 1 calc R U . . .
C52 C 0.3945(7) 0.7107(4) 0.7105(7) 0.047(3) Uani 1 1 d . . . . .
H52A H 0.448521 0.715440 0.713086 0.070 Uiso 1 1 calc R U . . .
H52B H 0.371048 0.734435 0.679103 0.070 Uiso 1 1 calc R U . . .
H52C H 0.384033 0.682871 0.683232 0.070 Uiso 1 1 calc R U . . .
C53 C 0.3793(8) 0.7545(4) 0.8416(9) 0.051(3) Uani 1 1 d . . . . .
H53A H 0.351524 0.756286 0.893581 0.076 Uiso 1 1 calc R U . . .
H53B H 0.363839 0.778350 0.805020 0.076 Uiso 1 1 calc R U . . .
H53C H 0.432852 0.756887 0.853259 0.076 Uiso 1 1 calc R U . . .
C54 C 0.3477(7) 0.5580(4) 0.9306(7) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.296409 0.567191 0.947150 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3811(8) 0.5331(4) 1.0027(10) 0.056(4) Uani 1 1 d . . . . .
H55A H 0.433451 0.526470 0.991219 0.084 Uiso 1 1 calc R U . . .
H55B H 0.353395 0.505926 1.010751 0.084 Uiso 1 1 calc R U . . .
H55C H 0.377902 0.550934 1.052916 0.084 Uiso 1 1 calc R U . . .
C56 C 0.3392(9) 0.5280(4) 0.8558(9) 0.055(3) Uani 1 1 d . . . . .
H56A H 0.312263 0.543419 0.811699 0.083 Uiso 1 1 calc R U . . .
H56B H 0.311295 0.501931 0.871675 0.083 Uiso 1 1 calc R U . . .
H56C H 0.388716 0.519562 0.835944 0.083 Uiso 1 1 calc R U . . .
C57 C 0.2039(9) 0.7677(4) 1.1197(9) 0.057(4) Uani 1 1 d . . . . .
H57A H 0.234366 0.786144 1.083739 0.085 Uiso 1 1 calc R U . . .
H57B H 0.201660 0.780641 1.175034 0.085 Uiso 1 1 calc R U . . .
H57C H 0.153398 0.765332 1.096690 0.085 Uiso 1 1 calc R U . . .
C58 C 0.1890(8) 0.6926(5) 1.2065(8) 0.055(3) Uani 1 1 d . . . . .
H58A H 0.136476 0.692755 1.189408 0.082 Uiso 1 1 calc R U . . .
H58B H 0.195035 0.710190 1.256771 0.082 Uiso 1 1 calc R U . . .
H58C H 0.204893 0.662625 1.217700 0.082 Uiso 1 1 calc R U . . .
C59 C 0.7244(6) 0.6885(3) 1.1008(5) 0.025(2) Uani 1 1 d . . . . .
C60 C 0.6803(6) 0.7218(4) 1.2200(6) 0.032(2) Uani 1 1 d . . . . .
H60A H 0.655358 0.705633 1.265073 0.039 Uiso 1 1 calc R U . . .
H60B H 0.664934 0.752733 1.222244 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7624(6) 0.7176(4) 1.2264(6) 0.035(2) Uani 1 1 d . . . . .
H61A H 0.786223 0.746423 1.233537 0.042 Uiso 1 1 calc R U . . .
H61B H 0.776710 0.698598 1.273391 0.042 Uiso 1 1 calc R U . . .
C62 C 0.5871(5) 0.7020(3) 1.1092(5) 0.0220(18) Uani 1 1 d . . . . .
C63 C 0.5590(6) 0.7385(3) 1.0654(6) 0.026(2) Uani 1 1 d . . . . .
C64 C 0.4852(6) 0.7382(3) 1.0399(6) 0.030(2) Uani 1 1 d . . . . .
H64 H 0.466120 0.761984 1.008711 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4384(5) 0.7033(3) 1.0597(6) 0.028(2) Uani 1 1 d . . . . .
H65 H 0.387743 0.703421 1.042152 0.034 Uiso 1 1 calc R U . . .
C66 C 0.4659(6) 0.6692(4) 1.1040(7) 0.032(2) Uani 1 1 d . . . . .
H66 H 0.433454 0.645730 1.116983 0.039 Uiso 1 1 calc R U . . .
C67 C 0.5399(6) 0.6673(3) 1.1312(6) 0.027(2) Uani 1 1 d . . . . .
C68 C 0.6063(7) 0.7780(4) 1.0454(8) 0.044(3) Uani 1 1 d . . . . .
H68 H 0.659806 0.769150 1.051082 0.053 Uiso 1 1 calc R U . . .
C69 C 0.5943(8) 0.7934(5) 0.9569(10) 0.067(5) Uani 1 1 d . . . . .
H69A H 0.544874 0.806785 0.951737 0.101 Uiso 1 1 calc R U . . .
H69B H 0.597616 0.768420 0.919221 0.101 Uiso 1 1 calc R U . . .
H69C H 0.632671 0.814808 0.942660 0.101 Uiso 1 1 calc R U . . .
C70 C 0.5925(8) 0.8148(4) 1.1061(12) 0.067(5) Uani 1 1 d . . . . .
H70A H 0.630130 0.837641 1.098206 0.101 Uiso 1 1 calc R U . . .
H70B H 0.595840 0.803639 1.162709 0.101 Uiso 1 1 calc R U . . .
H70C H 0.542707 0.827057 1.096400 0.101 Uiso 1 1 calc R U . . .
C71 C 0.5673(7) 0.6291(4) 1.1844(8) 0.045(3) Uani 1 1 d . . . . .
H71 H 0.622154 0.632312 1.193884 0.054 Uiso 1 1 calc R U . . .
C72 C 0.5277(9) 0.6312(7) 1.2682(10) 0.085(6) Uani 1 1 d . . . . .
H72A H 0.473546 0.631639 1.259350 0.128 Uiso 1 1 calc R U . . .
H72B H 0.542926 0.657775 1.297495 0.128 Uiso 1 1 calc R U . . .
H72C H 0.541271 0.605662 1.301378 0.128 Uiso 1 1 calc R U . . .
C73 C 0.5528(10) 0.5852(5) 1.1394(13) 0.085(7) Uani 1 1 d . . . . .
H73A H 0.578622 0.561662 1.168900 0.128 Uiso 1 1 calc R U . . .
H73B H 0.571515 0.586981 1.082681 0.128 Uiso 1 1 calc R U . . .
H73C H 0.499079 0.579211 1.138184 0.128 Uiso 1 1 calc R U . . .
C74 C 0.8597(5) 0.6970(3) 1.1209(6) 0.0244(19) Uani 1 1 d . . . . .
C75 C 0.9092(6) 0.6651(3) 1.1521(6) 0.0256(19) Uani 1 1 d . . . . .
C76 C 0.9826(6) 0.6668(3) 1.1303(6) 0.030(2) Uani 1 1 d . . . . .
H76 H 1.016306 0.645302 1.150537 0.036 Uiso 1 1 calc R U . . .
C77 C 1.0085(5) 0.6997(3) 1.0786(6) 0.029(2) Uani 1 1 d . . . . .
H77 H 1.059405 0.700333 1.062611 0.035 Uiso 1 1 calc R U . . .
C78 C 0.9603(6) 0.7314(3) 1.0507(7) 0.032(2) Uani 1 1 d . . . . .
H78 H 0.979199 0.754229 1.016942 0.038 Uiso 1 1 calc R U . . .
C79 C 0.8860(6) 0.7312(3) 1.0699(6) 0.026(2) Uani 1 1 d . . . . .
C80 C 0.8843(6) 0.6307(3) 1.2141(7) 0.034(2) Uani 1 1 d . . . . .
H80 H 0.828497 0.630167 1.214975 0.040 Uiso 1 1 calc R U . . .
C81 C 0.9124(7) 0.6424(5) 1.3001(7) 0.047(3) Uani 1 1 d . . . . .
H81A H 0.967062 0.641284 1.301073 0.070 Uiso 1 1 calc R U . . .
H81B H 0.892563 0.621569 1.340315 0.070 Uiso 1 1 calc R U . . .
H81C H 0.895781 0.671859 1.314299 0.070 Uiso 1 1 calc R U . . .
C82 C 0.9122(9) 0.5848(4) 1.1916(9) 0.057(4) Uani 1 1 d . . . . .
H82A H 0.890892 0.575995 1.138163 0.085 Uiso 1 1 calc R U . . .
H82B H 0.896732 0.564037 1.234321 0.085 Uiso 1 1 calc R U . . .
H82C H 0.966757 0.584990 1.187963 0.085 Uiso 1 1 calc R U . . .
C83 C 0.8337(6) 0.7673(4) 1.0403(7) 0.038(2) Uani 1 1 d . . . . .
H83 H 0.781662 0.755748 1.042843 0.045 Uiso 1 1 calc R U . . .
C84 C 0.8493(9) 0.7796(7) 0.9492(10) 0.081(6) Uani 1 1 d . . . . .
H84A H 0.899202 0.792465 0.944985 0.121 Uiso 1 1 calc R U . . .
H84B H 0.811999 0.800781 0.930184 0.121 Uiso 1 1 calc R U . . .
H84C H 0.846562 0.753405 0.914680 0.121 Uiso 1 1 calc R U . . .
C85 C 0.8369(10) 0.8066(5) 1.0929(12) 0.077(6) Uani 1 1 d . . . . .
H85A H 0.823904 0.798867 1.149766 0.116 Uiso 1 1 calc R U . . .
H85B H 0.801411 0.828354 1.071881 0.116 Uiso 1 1 calc R U . . .
H85C H 0.887432 0.818806 1.091807 0.116 Uiso 1 1 calc R U . . .
C86 C 0.7663(8) 0.5565(4) 0.8947(9) 0.051(3) Uani 1 1 d . . . . .
H86A H 0.819404 0.563987 0.896535 0.076 Uiso 1 1 calc R U . . .
H86B H 0.756778 0.536600 0.848427 0.076 Uiso 1 1 calc R U . . .
H86C H 0.752233 0.542275 0.946656 0.076 Uiso 1 1 calc R U . . .
C87 C 0.7579(9) 0.6275(5) 0.7940(8) 0.059(4) Uani 1 1 d . . . . .
H87A H 0.731778 0.653831 0.775597 0.089 Uiso 1 1 calc R U . . .
H87B H 0.757920 0.605968 0.749144 0.089 Uiso 1 1 calc R U . . .
H87C H 0.809425 0.634797 0.809003 0.089 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 -10 0.0214
7 15 0 0.0689
2 -8 9 0.0214
-7 -15 0 0.0246
-8 13 -2 0.0082
-2 1 10 0.0177
6 -11 7 0.0345
7 -10 -6 0.0418
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 S1 86.73(9) . . ?
Cl2 Pt1 Cl1 177.69(9) . . ?
Cl2 Pt1 S1 91.00(9) . . ?
C1 Pt1 Cl1 93.9(3) . . ?
C1 Pt1 Cl2 88.4(3) . . ?
C1 Pt1 S1 174.4(3) . . ?
Cl3 Pt2 Cl4 176.11(10) . . ?
Cl3 Pt2 S2 93.14(10) . . ?
Cl4 Pt2 S2 83.89(10) . . ?
C30 Pt2 Cl3 86.3(2) . . ?
C30 Pt2 Cl4 96.5(2) . . ?
C30 Pt2 S2 175.7(3) . . ?
Cl5 Pt3 Cl6 177.15(11) . . ?
Cl5 Pt3 S3 87.56(11) . . ?
Cl6 Pt3 S3 89.59(11) . . ?
C59 Pt3 Cl5 95.4(3) . . ?
C59 Pt3 Cl6 87.4(3) . . ?
C59 Pt3 S3 174.0(3) . . ?
C28 S1 Pt1 111.4(4) . . ?
C29 S1 Pt1 110.6(4) . . ?
C29 S1 C28 98.9(6) . . ?
C57 S2 Pt2 111.9(5) . . ?
C58 S2 Pt2 110.2(5) . . ?
C58 S2 C57 99.5(7) . . ?
C86 S3 Pt3 111.2(5) . . ?
C87 S3 Pt3 111.0(5) . . ?
C87 S3 C86 99.3(7) . . ?
C1 N1 C2 112.5(9) . . ?
C1 N1 C16 129.5(8) . . ?
C16 N1 C2 118.0(9) . . ?
C1 N2 C3 110.8(9) . . ?
C1 N2 C4 128.0(8) . . ?
C4 N2 C3 119.2(8) . . ?
C30 N3 C31 109.9(8) . . ?
C30 N3 C45 127.8(8) . . ?
C45 N3 C31 122.3(8) . . ?
C30 N4 C32 111.5(8) . . ?
C30 N4 C33 127.7(8) . . ?
C33 N4 C32 119.3(8) . . ?
C59 N5 C60 111.0(8) . . ?
C59 N5 C62 129.0(8) . . ?
C62 N5 C60 120.0(8) . . ?
C59 N6 C61 111.4(8) . . ?
C59 N6 C74 126.8(8) . . ?
C74 N6 C61 120.8(8) . . ?
N1 C1 Pt1 124.6(7) . . ?
N1 C1 N2 109.4(8) . . ?
N2 C1 Pt1 125.5(7) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.8(9) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 104.0(9) . . ?
N2 C3 H3A 110.9 . . ?
N2 C3 H3B 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 N2 119.0(9) . . ?
C9 C4 N2 119.2(9) . . ?
C9 C4 C5 121.6(10) . . ?
C4 C5 C10 121.7(10) . . ?
C6 C5 C4 117.7(10) . . ?
C6 C5 C10 120.6(9) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(10) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(10) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(10) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 121.9(10) . . ?
C8 C9 C4 118.2(9) . . ?
C8 C9 C13 119.8(9) . . ?
C5 C10 H10 108.0 . . ?
C11 C10 C5 111.6(10) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 109.9(9) . . ?
C12 C10 C5 111.1(8) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.3 . . ?
C9 C13 C14 112.0(10) . . ?
C9 C13 C15 110.8(9) . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C15 C13 C14 109.1(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 119.2(9) . . ?
C21 C16 N1 119.4(9) . . ?
C21 C16 C17 121.2(10) . . ?
C16 C17 C22 122.4(10) . . ?
C18 C17 C16 117.1(10) . . ?
C18 C17 C22 120.5(9) . . ?
C17 C18 H18 118.1 . . ?
C17 C18 C19 123.7(10) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.7(11) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(10) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.0(10) . . ?
C16 C21 C25 123.0(11) . . ?
C20 C21 C25 118.1(10) . . ?
C17 C22 H22 108.9 . . ?
C17 C22 C23 111.6(9) . . ?
C17 C22 C24 108.4(10) . . ?
C23 C22 H22 108.9 . . ?
C23 C22 C24 110.2(10) . . ?
C24 C22 H22 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 114.2(10) . . ?
C21 C25 C27 111.1(10) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 107.2(10) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Pt2 124.0(8) . . ?
N4 C30 Pt2 126.1(7) . . ?
N4 C30 N3 109.4(8) . . ?
N3 C31 H31A 111.2 . . ?
N3 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 N3 102.9(8) . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
N4 C32 C31 102.2(8) . . ?
N4 C32 H32A 111.3 . . ?
N4 C32 H32B 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
N4 C33 C38 118.7(8) . . ?
C34 C33 N4 120.6(8) . . ?
C34 C33 C38 120.4(9) . . ?
C33 C34 C39 121.5(8) . . ?
C35 C34 C33 118.4(9) . . ?
C35 C34 C39 120.1(8) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(10) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.1(9) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.4(9) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C42 122.6(9) . . ?
C37 C38 C33 117.8(9) . . ?
C37 C38 C42 119.5(9) . . ?
C34 C39 H39 107.7 . . ?
C34 C39 C40 111.1(9) . . ?
C34 C39 C41 112.1(9) . . ?
C40 C39 H39 107.7 . . ?
C40 C39 C41 110.2(9) . . ?
C41 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 108.2 . . ?
C38 C42 C43 110.2(9) . . ?
C38 C42 C44 113.3(9) . . ?
C43 C42 H42 108.2 . . ?
C43 C42 C44 108.8(10) . . ?
C44 C42 H42 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 119.1(9) . . ?
N3 C45 C50 119.4(8) . . ?
C50 C45 C46 121.2(10) . . ?
C45 C46 C51 121.4(9) . . ?
C47 C46 C45 117.0(10) . . ?
C47 C46 C51 121.6(9) . . ?
C46 C47 H47 118.2 . . ?
C46 C47 C48 123.5(10) . . ?
C48 C47 H47 118.2 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.1(10) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.7(11) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C54 121.4(9) . . ?
C49 C50 C45 118.4(10) . . ?
C49 C50 C54 120.1(10) . . ?
C46 C51 H51 109.3 . . ?
C46 C51 C52 108.8(9) . . ?
C46 C51 C53 110.9(9) . . ?
C52 C51 H51 109.3 . . ?
C52 C51 C53 109.1(10) . . ?
C53 C51 H51 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.2 . . ?
C55 C54 C50 112.7(10) . . ?
C55 C54 H54 107.2 . . ?
C55 C54 C56 110.2(11) . . ?
C56 C54 C50 112.2(10) . . ?
C56 C54 H54 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S2 C57 H57A 109.5 . . ?
S2 C57 H57B 109.5 . . ?
S2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S2 C58 H58A 109.5 . . ?
S2 C58 H58B 109.5 . . ?
S2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C59 Pt3 123.6(7) . . ?
N6 C59 Pt3 125.9(8) . . ?
N6 C59 N5 110.0(8) . . ?
N5 C60 H60A 111.0 . . ?
N5 C60 H60B 111.0 . . ?
N5 C60 C61 103.7(8) . . ?
H60A C60 H60B 109.0 . . ?
C61 C60 H60A 111.0 . . ?
C61 C60 H60B 111.0 . . ?
N6 C61 C60 103.7(8) . . ?
N6 C61 H61A 111.0 . . ?
N6 C61 H61B 111.0 . . ?
C60 C61 H61A 111.0 . . ?
C60 C61 H61B 111.0 . . ?
H61A C61 H61B 109.0 . . ?
C63 C62 N5 119.5(8) . . ?
C67 C62 N5 119.5(8) . . ?
C67 C62 C63 120.7(9) . . ?
C62 C63 C68 122.7(9) . . ?
C64 C63 C62 118.8(9) . . ?
C64 C63 C68 118.5(9) . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.7(9) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.6(9) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 118.7 . . ?
C65 C66 C67 122.6(9) . . ?
C67 C66 H66 118.7 . . ?
C62 C67 C71 122.0(10) . . ?
C66 C67 C62 117.5(9) . . ?
C66 C67 C71 120.5(9) . . ?
C63 C68 H68 107.5 . . ?
C63 C68 C69 111.9(11) . . ?
C63 C68 C70 111.4(11) . . ?
C69 C68 H68 107.5 . . ?
C70 C68 H68 107.5 . . ?
C70 C68 C69 110.7(12) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 108.7 . . ?
C67 C71 C73 110.4(10) . . ?
C72 C71 C67 108.3(12) . . ?
C72 C71 H71 108.7 . . ?
C72 C71 C73 112.0(13) . . ?
C73 C71 H71 108.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 N6 120.2(8) . . ?
C75 C74 C79 120.7(9) . . ?
C79 C74 N6 118.8(9) . . ?
C74 C75 C80 122.0(9) . . ?
C76 C75 C74 119.1(9) . . ?
C76 C75 C80 118.8(9) . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.4(10) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(9) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.1(10) . . ?
C79 C78 H78 119.0 . . ?
C74 C79 C83 121.0(9) . . ?
C78 C79 C74 117.6(9) . . ?
C78 C79 C83 121.3(9) . . ?
C75 C80 H80 108.4 . . ?
C75 C80 C82 112.5(9) . . ?
C81 C80 C75 109.9(9) . . ?
C81 C80 H80 108.4 . . ?
C81 C80 C82 109.0(11) . . ?
C82 C80 H80 108.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C83 H83 107.4 . . ?
C79 C83 C84 111.2(10) . . ?
C84 C83 H83 107.4 . . ?
C85 C83 C79 113.0(10) . . ?
C85 C83 H83 107.4 . . ?
C85 C83 C84 110.0(13) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
S3 C86 H86A 109.5 . . ?
S3 C86 H86B 109.5 . . ?
S3 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
S3 C87 H87A 109.5 . . ?
S3 C87 H87B 109.5 . . ?
S3 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
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 Cl1 2.305(2) . ?
Pt1 Cl2 2.300(2) . ?
Pt1 S1 2.358(2) . ?
Pt1 C1 1.998(8) . ?
Pt2 Cl3 2.280(3) . ?
Pt2 Cl4 2.327(3) . ?
Pt2 S2 2.352(3) . ?
Pt2 C30 1.984(10) . ?
Pt3 Cl5 2.262(3) . ?
Pt3 Cl6 2.298(3) . ?
Pt3 S3 2.375(3) . ?
Pt3 C59 2.009(9) . ?
S1 C28 1.792(12) . ?
S1 C29 1.790(13) . ?
S2 C57 1.776(14) . ?
S2 C58 1.776(13) . ?
S3 C86 1.802(14) . ?
S3 C87 1.772(15) . ?
N1 C1 1.334(13) . ?
N1 C2 1.477(13) . ?
N1 C16 1.436(14) . ?
N2 C1 1.342(13) . ?
N2 C3 1.477(12) . ?
N2 C4 1.438(13) . ?
N3 C30 1.349(12) . ?
N3 C31 1.496(12) . ?
N3 C45 1.415(13) . ?
N4 C30 1.338(13) . ?
N4 C32 1.484(11) . ?
N4 C33 1.418(12) . ?
N5 C59 1.340(13) . ?
N5 C60 1.477(12) . ?
N5 C62 1.430(12) . ?
N6 C59 1.322(12) . ?
N6 C61 1.479(12) . ?
N6 C74 1.427(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.504(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.414(14) . ?
C4 C9 1.408(14) . ?
C5 C6 1.360(16) . ?
C5 C10 1.537(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(16) . ?
C9 C13 1.522(14) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(15) . ?
C10 C12 1.536(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.541(16) . ?
C13 C15 1.539(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.418(14) . ?
C16 C21 1.401(15) . ?
C17 C18 1.373(16) . ?
C17 C22 1.518(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(17) . ?
C21 C25 1.513(15) . ?
C22 H22 1.0000 . ?
C22 C23 1.537(15) . ?
C22 C24 1.542(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(16) . ?
C25 C27 1.550(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.491(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.407(12) . ?
C33 C38 1.424(14) . ?
C34 C35 1.383(14) . ?
C34 C39 1.516(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(15) . ?
C38 C42 1.504(13) . ?
C39 H39 1.0000 . ?
C39 C40 1.538(16) . ?
C39 C41 1.539(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.534(16) . ?
C42 C44 1.543(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.427(14) . ?
C45 C50 1.415(14) . ?
C46 C47 1.361(15) . ?
C46 C51 1.518(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(15) . ?
C50 C54 1.531(15) . ?
C51 H51 1.0000 . ?
C51 C52 1.539(15) . ?
C51 C53 1.560(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.514(17) . ?
C54 C56 1.525(17) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.479(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.415(13) . ?
C62 C67 1.406(13) . ?
C63 C64 1.382(15) . ?
C63 C68 1.516(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.398(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.358(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(15) . ?
C67 C71 1.535(15) . ?
C68 H68 1.0000 . ?
C68 C69 1.521(19) . ?
C68 C70 1.519(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.53(2) . ?
C71 C73 1.55(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.413(14) . ?
C74 C79 1.416(13) . ?
C75 C76 1.366(15) . ?
C75 C80 1.524(14) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(15) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(15) . ?
C78 H78 0.9500 . ?
C78 C79 1.371(14) . ?
C79 C83 1.527(14) . ?
C80 H80 1.0000 . ?
C80 C81 1.520(16) . ?
C80 C82 1.539(15) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 1.0000 . ?
C83 C84 1.547(17) . ?
C83 C85 1.476(19) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
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
N1 C2 C3 N2 11.8(12) . . . . ?
N1 C16 C17 C18 -177.4(9) . . . . ?
N1 C16 C17 C22 4.0(14) . . . . ?
N1 C16 C21 C20 175.8(9) . . . . ?
N1 C16 C21 C25 -3.5(14) . . . . ?
N2 C4 C5 C6 176.2(8) . . . . ?
N2 C4 C5 C10 -0.6(13) . . . . ?
N2 C4 C9 C8 -176.9(8) . . . . ?
N2 C4 C9 C13 1.6(14) . . . . ?
N3 C31 C32 N4 19.2(10) . . . . ?
N3 C45 C46 C47 -176.9(9) . . . . ?
N3 C45 C46 C51 1.5(14) . . . . ?
N3 C45 C50 C49 176.2(9) . . . . ?
N3 C45 C50 C54 -1.1(14) . . . . ?
N4 C33 C34 C35 -176.1(8) . . . . ?
N4 C33 C34 C39 1.6(13) . . . . ?
N4 C33 C38 C37 176.7(8) . . . . ?
N4 C33 C38 C42 -0.1(14) . . . . ?
N5 C60 C61 N6 1.9(11) . . . . ?
N5 C62 C63 C64 -177.7(8) . . . . ?
N5 C62 C63 C68 2.1(14) . . . . ?
N5 C62 C67 C66 177.3(8) . . . . ?
N5 C62 C67 C71 -1.5(14) . . . . ?
N6 C74 C75 C76 -176.1(9) . . . . ?
N6 C74 C75 C80 -0.5(14) . . . . ?
N6 C74 C79 C78 175.6(9) . . . . ?
N6 C74 C79 C83 -2.1(14) . . . . ?
C1 N1 C2 C3 -11.0(12) . . . . ?
C1 N1 C16 C17 -92.2(12) . . . . ?
C1 N1 C16 C21 93.5(12) . . . . ?
C1 N2 C3 C2 -10.0(13) . . . . ?
C1 N2 C4 C5 113.6(11) . . . . ?
C1 N2 C4 C9 -71.1(12) . . . . ?
C2 N1 C1 Pt1 -166.8(7) . . . . ?
C2 N1 C1 N2 5.2(11) . . . . ?
C2 N1 C16 C17 85.9(12) . . . . ?
C2 N1 C16 C21 -88.5(12) . . . . ?
C3 N2 C1 Pt1 175.3(7) . . . . ?
C3 N2 C1 N1 3.3(11) . . . . ?
C3 N2 C4 C5 -84.4(12) . . . . ?
C3 N2 C4 C9 90.9(12) . . . . ?
C4 N2 C1 Pt1 -21.5(13) . . . . ?
C4 N2 C1 N1 166.5(8) . . . . ?
C4 N2 C3 C2 -174.9(9) . . . . ?
C4 C5 C6 C7 0.5(14) . . . . ?
C4 C5 C10 C11 -136.9(10) . . . . ?
C4 C5 C10 C12 100.1(11) . . . . ?
C4 C9 C13 C14 136.6(11) . . . . ?
C4 C9 C13 C15 -101.4(13) . . . . ?
C5 C4 C9 C8 -1.7(14) . . . . ?
C5 C4 C9 C13 176.8(9) . . . . ?
C5 C6 C7 C8 -1.3(15) . . . . ?
C6 C5 C10 C11 46.4(12) . . . . ?
C6 C5 C10 C12 -76.6(13) . . . . ?
C6 C7 C8 C9 0.6(14) . . . . ?
C7 C8 C9 C4 0.8(14) . . . . ?
C7 C8 C9 C13 -177.7(9) . . . . ?
C8 C9 C13 C14 -44.9(13) . . . . ?
C8 C9 C13 C15 77.1(14) . . . . ?
C9 C4 C5 C6 1.0(14) . . . . ?
C9 C4 C5 C10 -175.8(9) . . . . ?
C10 C5 C6 C7 177.3(9) . . . . ?
C16 N1 C1 Pt1 11.3(14) . . . . ?
C16 N1 C1 N2 -176.7(9) . . . . ?
C16 N1 C2 C3 170.6(9) . . . . ?
C16 C17 C18 C19 2.5(15) . . . . ?
C16 C17 C22 C23 120.2(11) . . . . ?
C16 C17 C22 C24 -118.3(11) . . . . ?
C16 C21 C25 C26 -138.7(11) . . . . ?
C16 C21 C25 C27 99.9(13) . . . . ?
C17 C16 C21 C20 1.5(14) . . . . ?
C17 C16 C21 C25 -177.7(9) . . . . ?
C17 C18 C19 C20 -0.3(16) . . . . ?
C18 C17 C22 C23 -58.4(13) . . . . ?
C18 C17 C22 C24 63.1(13) . . . . ?
C18 C19 C20 C21 -1.4(15) . . . . ?
C19 C20 C21 C16 0.8(15) . . . . ?
C19 C20 C21 C25 -179.9(9) . . . . ?
C20 C21 C25 C26 42.1(14) . . . . ?
C20 C21 C25 C27 -79.3(13) . . . . ?
C21 C16 C17 C18 -3.1(14) . . . . ?
C21 C16 C17 C22 178.2(9) . . . . ?
C22 C17 C18 C19 -178.8(10) . . . . ?
C30 N3 C31 C32 -17.8(10) . . . . ?
C30 N3 C45 C46 -99.5(11) . . . . ?
C30 N3 C45 C50 86.8(12) . . . . ?
C30 N4 C32 C31 -16.2(10) . . . . ?
C30 N4 C33 C34 -73.9(12) . . . . ?
C30 N4 C33 C38 111.3(10) . . . . ?
C31 N3 C30 Pt2 -164.1(6) . . . . ?
C31 N3 C30 N4 8.1(10) . . . . ?
C31 N3 C45 C46 78.5(11) . . . . ?
C31 N3 C45 C50 -95.3(11) . . . . ?
C32 N4 C30 Pt2 177.4(6) . . . . ?
C32 N4 C30 N3 5.4(10) . . . . ?
C32 N4 C33 C34 90.5(11) . . . . ?
C32 N4 C33 C38 -84.3(11) . . . . ?
C33 N4 C30 Pt2 -17.2(12) . . . . ?
C33 N4 C30 N3 170.8(8) . . . . ?
C33 N4 C32 C31 177.0(8) . . . . ?
C33 C34 C35 C36 0.1(14) . . . . ?
C33 C34 C39 C40 -99.7(11) . . . . ?
C33 C34 C39 C41 136.4(10) . . . . ?
C33 C38 C42 C43 105.3(11) . . . . ?
C33 C38 C42 C44 -132.6(10) . . . . ?
C34 C33 C38 C37 1.9(13) . . . . ?
C34 C33 C38 C42 -175.0(9) . . . . ?
C34 C35 C36 C37 0.6(14) . . . . ?
C35 C34 C39 C40 77.9(12) . . . . ?
C35 C34 C39 C41 -45.9(13) . . . . ?
C35 C36 C37 C38 0.0(15) . . . . ?
C36 C37 C38 C33 -1.2(14) . . . . ?
C36 C37 C38 C42 175.7(9) . . . . ?
C37 C38 C42 C43 -71.5(13) . . . . ?
C37 C38 C42 C44 50.6(13) . . . . ?
C38 C33 C34 C35 -1.3(13) . . . . ?
C38 C33 C34 C39 176.4(9) . . . . ?
C39 C34 C35 C36 -177.7(9) . . . . ?
C45 N3 C30 Pt2 14.1(13) . . . . ?
C45 N3 C30 N4 -173.7(8) . . . . ?
C45 N3 C31 C32 163.9(9) . . . . ?
C45 C46 C47 C48 0.9(15) . . . . ?
C45 C46 C51 C52 -112.4(11) . . . . ?
C45 C46 C51 C53 127.5(11) . . . . ?
C45 C50 C54 C55 -153.6(11) . . . . ?
C45 C50 C54 C56 81.4(13) . . . . ?
C46 C45 C50 C49 2.6(14) . . . . ?
C46 C45 C50 C54 -174.7(9) . . . . ?
C46 C47 C48 C49 1.9(16) . . . . ?
C47 C46 C51 C52 65.9(13) . . . . ?
C47 C46 C51 C53 -54.1(13) . . . . ?
C47 C48 C49 C50 -2.6(16) . . . . ?
C48 C49 C50 C45 0.4(15) . . . . ?
C48 C49 C50 C54 177.7(10) . . . . ?
C49 C50 C54 C55 29.2(15) . . . . ?
C49 C50 C54 C56 -95.8(13) . . . . ?
C50 C45 C46 C47 -3.2(14) . . . . ?
C50 C45 C46 C51 175.2(9) . . . . ?
C51 C46 C47 C48 -177.5(10) . . . . ?
C59 N5 C60 C61 0.0(11) . . . . ?
C59 N5 C62 C63 -90.7(12) . . . . ?
C59 N5 C62 C67 95.6(11) . . . . ?
C59 N6 C61 C60 -3.3(12) . . . . ?
C59 N6 C74 C75 -111.5(11) . . . . ?
C59 N6 C74 C79 74.3(13) . . . . ?
C60 N5 C59 Pt3 170.4(7) . . . . ?
C60 N5 C59 N6 -2.1(11) . . . . ?
C60 N5 C62 C63 86.7(11) . . . . ?
C60 N5 C62 C67 -86.9(11) . . . . ?
C61 N6 C59 Pt3 -168.8(7) . . . . ?
C61 N6 C59 N5 3.5(11) . . . . ?
C61 N6 C74 C75 81.0(12) . . . . ?
C61 N6 C74 C79 -93.2(11) . . . . ?
C62 N5 C59 Pt3 -12.0(13) . . . . ?
C62 N5 C59 N6 175.5(8) . . . . ?
C62 N5 C60 C61 -177.9(8) . . . . ?
C62 C63 C64 C65 2.4(14) . . . . ?
C62 C63 C68 C69 136.1(12) . . . . ?
C62 C63 C68 C70 -99.4(13) . . . . ?
C62 C67 C71 C72 112.3(12) . . . . ?
C62 C67 C71 C73 -124.6(13) . . . . ?
C63 C62 C67 C66 3.7(14) . . . . ?
C63 C62 C67 C71 -175.1(10) . . . . ?
C63 C64 C65 C66 -0.3(15) . . . . ?
C64 C63 C68 C69 -44.0(15) . . . . ?
C64 C63 C68 C70 80.5(14) . . . . ?
C64 C65 C66 C67 -0.1(16) . . . . ?
C65 C66 C67 C62 -1.6(15) . . . . ?
C65 C66 C67 C71 177.2(10) . . . . ?
C66 C67 C71 C72 -66.5(14) . . . . ?
C66 C67 C71 C73 56.5(16) . . . . ?
C67 C62 C63 C64 -4.1(14) . . . . ?
C67 C62 C63 C68 175.7(10) . . . . ?
C68 C63 C64 C65 -177.5(10) . . . . ?
C74 N6 C59 Pt3 22.7(13) . . . . ?
C74 N6 C59 N5 -165.0(8) . . . . ?
C74 N6 C61 C60 165.9(9) . . . . ?
C74 C75 C76 C77 0.5(15) . . . . ?
C74 C75 C80 C81 -103.5(11) . . . . ?
C74 C75 C80 C82 134.8(11) . . . . ?
C74 C79 C83 C84 -139.8(12) . . . . ?
C74 C79 C83 C85 95.8(14) . . . . ?
C75 C74 C79 C78 1.5(14) . . . . ?
C75 C74 C79 C83 -176.3(9) . . . . ?
C75 C76 C77 C78 1.5(15) . . . . ?
C76 C75 C80 C81 72.1(12) . . . . ?
C76 C75 C80 C82 -49.5(14) . . . . ?
C76 C77 C78 C79 -2.1(16) . . . . ?
C77 C78 C79 C74 0.6(16) . . . . ?
C77 C78 C79 C83 178.3(10) . . . . ?
C78 C79 C83 C84 42.5(16) . . . . ?
C78 C79 C83 C85 -81.9(15) . . . . ?
C79 C74 C75 C76 -2.0(14) . . . . ?
C79 C74 C75 C80 173.6(9) . . . . ?
C80 C75 C76 C77 -175.2(9) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.5749 5.4455 -9.5531 -0.0096 -0.0669 0.9977
7.4569 15.2493 0.4459 0.1297 0.9908 0.0384
2.4079 -7.7389 9.4152 -0.0103 -0.0852 -0.9963
-7.3918 -15.3584 -0.2646 -0.1296 -0.9899 -0.0574
-8.4806 13.0038 -2.1261 0.7988 -0.1040 0.5925
-1.9544 0.7697 10.3502 0.5421 -0.0720 -0.8372
6.3708 -10.8085 6.6580 -0.4329 0.0557 -0.8997
7.4647 -9.7838 -6.2195 -0.9704 0.1273 0.2053
