#------------------------------------------------------------------------------
#$Date: 2022-04-01 01:57:44 +0300 (Fri, 01 Apr 2022) $
#$Revision: 274183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709906.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_7709906
loop_
_publ_author_name
'Maliszewski, Benon P.'
'Ritacco, Ida'
'Beliš, Marek'
'Hashim, Ishfaq Ibni'
'Tzouras, Nikolaos V.'
'Caporaso, Lucia'
'Cavallo, Luigi'
'Van Hecke, Kristof'
'Nahra, Fady'
'Cazin, Catherine S. J.'
'Nolan, Steven P.'
_publ_section_title
;
 A green route to platinum N-heterocyclic carbene complexes: mechanism and
 expanded scope
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00504B
_journal_year                    2022
_chemical_formula_moiety         'C95 H78 Cl2 N2 Pt S'
_chemical_formula_sum            'C95 H78 Cl2 N2 Pt S'
_chemical_formula_weight         1545.64
_chemical_name_systematic        BM303
_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             2021-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9622(3)
_cell_length_b                   22.0497(3)
_cell_length_c                   21.8292(4)
_cell_measurement_reflns_used    23918
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.2220
_cell_measurement_theta_min      2.8510
_cell_volume                     7282.5(2)
_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  (Sheldrick, 2015)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  19.00   1.00   35.00    --   -8.69 -57.00-120.00  101
  2  ω    -42.00  24.00   1.00   35.00    --   -8.69 -77.00  90.00   66
  3  ω    -37.00  64.00   1.00   35.00    --   -8.69  57.00  30.00  101
  4  ω    -15.00  17.00   1.00   35.00    --    7.60 -99.00-180.00   32
  5  ω    -11.00  49.00   1.00   35.00    --    7.60 -99.00 -60.00   60
;
_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      0.0391633000
_diffrn_orient_matrix_UB_12      -0.0082010000
_diffrn_orient_matrix_UB_13      -0.0067119000
_diffrn_orient_matrix_UB_21      0.0225812000
_diffrn_orient_matrix_UB_22      -0.0028850000
_diffrn_orient_matrix_UB_23      0.0335834000
_diffrn_orient_matrix_UB_31      -0.0124966000
_diffrn_orient_matrix_UB_32      -0.0309624000
_diffrn_orient_matrix_UB_33      -0.0013567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.716
_diffrn_reflns_theta_min         2.653
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.510
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plate
_exptl_crystal_F_000             3160
_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         16300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0336
_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)+(0.0211P)²+7.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11326
_reflns_number_total             16300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00504b2.cif
_cod_data_source_block           bm303
_cod_database_code               7709906
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C95 H79 Cl2 N2 Pt 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.
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_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 Ternary CH refined with riding coordinates:
 C10(H10), C23(H23), C36(H36), C55(H55), C68(H68), C81(H81)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C51(H51), C53(H53), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
  C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
2.c Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C95(H95A,H95B,H95C)
;
_olex2_date_sample_data_collection 2021-09-03
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM303
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.835
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 0.62284(2) 0.24930(2) 0.49933(2) 0.01853(4) Uani 1 1 d . . . . .
Cl1 Cl 0.67441(5) 0.15409(3) 0.48755(4) 0.02779(18) Uani 1 1 d . . . . .
Cl2 Cl 0.57247(6) 0.34623(3) 0.50482(4) 0.02859(18) Uani 1 1 d . . . . .
S1 S 0.50082(6) 0.24338(4) 0.40499(4) 0.0334(2) Uani 1 1 d . . . . .
N1 N 0.80316(16) 0.26401(10) 0.60281(12) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.69478(16) 0.26792(10) 0.64173(12) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.7136(2) 0.26024(12) 0.58521(14) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.8391(2) 0.27464(12) 0.66903(14) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.899913 0.279464 0.692752 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7715(2) 0.27674(12) 0.69285(15) 0.0190(6) Uani 1 1 d . . . . .
H3 H 0.775572 0.283106 0.736742 0.023 Uiso 1 1 calc R U . . .
C4 C 0.85235(19) 0.25176(12) 0.55894(14) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.9000(2) 0.19751(12) 0.56602(15) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.9361(2) 0.18177(13) 0.51787(15) 0.0209(7) Uani 1 1 d . . . . .
H6 H 0.968430 0.145040 0.521690 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9256(2) 0.21852(13) 0.46466(15) 0.0214(7) Uani 1 1 d . . . . .
C8 C 0.8855(2) 0.27462(13) 0.46251(15) 0.0221(7) Uani 1 1 d . . . . .
H8 H 0.882087 0.301132 0.427487 0.026 Uiso 1 1 calc R U . . .
C9 C 0.85029(19) 0.29327(12) 0.50993(14) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.9189(2) 0.15843(12) 0.62655(14) 0.0198(7) Uani 1 1 d . . . . .
H10 H 0.865637 0.160897 0.641153 0.024 Uiso 1 1 calc R U . . .
C11 C 0.9309(2) 0.09147(13) 0.61209(15) 0.0219(7) Uani 1 1 d . . . . .
C12 C 1.0121(2) 0.06290(13) 0.63305(16) 0.0273(7) Uani 1 1 d . . . . .
H12 H 1.062512 0.084485 0.658848 0.033 Uiso 1 1 calc R U . . .
C13 C 1.0206(2) 0.00282(15) 0.61669(19) 0.0383(9) Uani 1 1 d . . . . .
H13 H 1.076828 -0.016366 0.630780 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9480(3) -0.02863(15) 0.5803(2) 0.0462(11) Uani 1 1 d . . . . .
H14 H 0.953870 -0.069794 0.569471 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8664(3) -0.00109(15) 0.5592(2) 0.0427(10) Uani 1 1 d . . . . .
H15 H 0.816069 -0.023084 0.533944 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8585(2) 0.05868(14) 0.57492(18) 0.0329(8) Uani 1 1 d . . . . .
H16 H 0.802238 0.077757 0.560004 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9964(2) 0.18318(12) 0.68124(15) 0.0211(7) Uani 1 1 d . . . . .
C18 C 1.0055(2) 0.16525(14) 0.74434(16) 0.0274(8) Uani 1 1 d . . . . .
H18 H 0.963827 0.137988 0.751985 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0744(2) 0.18668(15) 0.79578(17) 0.0321(8) Uani 1 1 d . . . . .
H19 H 1.080145 0.173152 0.838252 0.038 Uiso 1 1 calc R U . . .
C20 C 1.1350(2) 0.22740(15) 0.78664(17) 0.0335(8) Uani 1 1 d . . . . .
H20 H 1.181804 0.242308 0.822325 0.040 Uiso 1 1 calc R U . . .
C21 C 1.1260(2) 0.24601(14) 0.72434(17) 0.0309(8) Uani 1 1 d . . . . .
H21 H 1.166620 0.274422 0.717183 0.037 Uiso 1 1 calc R U . . .
C22 C 1.0581(2) 0.22357(14) 0.67216(16) 0.0260(7) Uani 1 1 d . . . . .
H22 H 1.053901 0.236043 0.629617 0.031 Uiso 1 1 calc R U . . .
C23 C 0.9558(2) 0.19705(13) 0.40845(15) 0.0216(7) Uani 1 1 d . . . . .
H23 H 1.007187 0.169340 0.427266 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8854(2) 0.15998(13) 0.35899(15) 0.0214(7) Uani 1 1 d . . . . .
C25 C 0.9033(2) 0.13647(13) 0.30507(15) 0.0261(7) Uani 1 1 d . . . . .
H25 H 0.958860 0.144494 0.299470 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8418(2) 0.10176(14) 0.25967(16) 0.0303(8) Uani 1 1 d . . . . .
H26 H 0.855444 0.086095 0.223411 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7606(2) 0.08987(15) 0.26705(17) 0.0342(8) Uani 1 1 d . . . . .
H27 H 0.717662 0.066841 0.235454 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7425(2) 0.11170(15) 0.32061(18) 0.0360(9) Uani 1 1 d . . . . .
H28 H 0.687313 0.102675 0.326481 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8038(2) 0.14663(14) 0.36590(17) 0.0306(8) Uani 1 1 d . . . . .
H29 H 0.789997 0.161731 0.402289 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9907(2) 0.25118(13) 0.37991(15) 0.0216(6) Uani 1 1 d . . . . .
C31 C 1.0693(2) 0.27780(15) 0.41707(17) 0.0315(8) Uani 1 1 d . . . . .
H31 H 1.102376 0.259535 0.456842 0.038 Uiso 1 1 calc R U . . .
C32 C 1.1002(2) 0.33011(16) 0.39742(18) 0.0380(9) Uani 1 1 d . . . . .
H32 H 1.154339 0.347530 0.423325 0.046 Uiso 1 1 calc R U . . .
C33 C 1.0526(2) 0.35701(15) 0.34025(18) 0.0347(9) Uani 1 1 d . . . . .
H33 H 1.073421 0.393352 0.326744 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9749(2) 0.33152(15) 0.30259(17) 0.0340(8) Uani 1 1 d . . . . .
H34 H 0.942204 0.350119 0.262901 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9437(2) 0.27849(14) 0.32232(16) 0.0270(7) Uani 1 1 d . . . . .
H35 H 0.889805 0.261020 0.296041 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8143(2) 0.35794(12) 0.50892(15) 0.0207(7) Uani 1 1 d . . . . .
H36 H 0.748996 0.354612 0.500098 0.025 Uiso 1 1 calc R U . . .
C37 C 0.8287(2) 0.39519(13) 0.45441(16) 0.0234(7) Uani 1 1 d . . . . .
C38 C 0.9101(2) 0.42191(14) 0.46012(17) 0.0290(8) Uani 1 1 d . . . . .
H38 H 0.956461 0.420026 0.500193 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9240(3) 0.45127(14) 0.40783(18) 0.0359(9) Uani 1 1 d . . . . .
H39 H 0.979997 0.468756 0.412145 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8577(3) 0.45498(17) 0.3506(2) 0.0446(10) Uani 1 1 d . . . . .
H40 H 0.867671 0.474669 0.314819 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7769(3) 0.43058(19) 0.34423(19) 0.0483(11) Uani 1 1 d . . . . .
H41 H 0.730372 0.434195 0.304389 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7622(2) 0.40030(16) 0.39607(17) 0.0355(9) Uani 1 1 d . . . . .
H42 H 0.705892 0.383065 0.391080 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8523(2) 0.39120(13) 0.57308(16) 0.0238(7) Uani 1 1 d . . . . .
C44 C 0.8004(3) 0.43512(14) 0.58998(18) 0.0340(9) Uani 1 1 d . . . . .
H44 H 0.741578 0.442013 0.562732 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8340(3) 0.46863(15) 0.6460(2) 0.0449(11) Uani 1 1 d . . . . .
H45 H 0.798148 0.498525 0.656771 0.054 Uiso 1 1 calc R U . . .
C46 C 0.9187(3) 0.45912(16) 0.6863(2) 0.0472(11) Uani 1 1 d . . . . .
H46 H 0.941240 0.482164 0.724885 0.057 Uiso 1 1 calc R U . . .
C47 C 0.9708(3) 0.41607(16) 0.67060(18) 0.0433(10) Uani 1 1 d . . . . .
H47 H 1.029236 0.409168 0.698497 0.052 Uiso 1 1 calc R U . . .
C48 C 0.9380(2) 0.38253(14) 0.61380(17) 0.0300(8) Uani 1 1 d . . . . .
H48 H 0.974752 0.353424 0.602871 0.036 Uiso 1 1 calc R U . . .
C49 C 0.60596(19) 0.26850(12) 0.64596(14) 0.0168(6) Uani 1 1 d . . . . .
C50 C 0.5562(2) 0.21473(12) 0.63440(15) 0.0190(7) Uani 1 1 d . . . . .
C51 C 0.4676(2) 0.21839(13) 0.63006(14) 0.0199(7) Uani 1 1 d . . . . .
H51 H 0.431909 0.183008 0.619353 0.024 Uiso 1 1 calc R U . . .
C52 C 0.4296(2) 0.27237(13) 0.64094(14) 0.0185(6) Uani 1 1 d . . . . .
C53 C 0.4840(2) 0.32259(12) 0.65984(15) 0.0194(7) Uani 1 1 d . . . . .
H53 H 0.460285 0.358564 0.671698 0.023 Uiso 1 1 calc R U . . .
C54 C 0.57171(19) 0.32228(12) 0.66208(14) 0.0175(6) Uani 1 1 d . . . . .
C55 C 0.5988(2) 0.15328(13) 0.62974(16) 0.0238(7) Uani 1 1 d . . . . .
H55 H 0.624349 0.156285 0.593572 0.029 Uiso 1 1 calc R U . . .
C56 C 0.5311(2) 0.10135(13) 0.61301(17) 0.0250(7) Uani 1 1 d . . . . .
C57 C 0.5039(2) 0.07333(13) 0.66055(17) 0.0296(8) Uani 1 1 d . . . . .
H57 H 0.528987 0.085261 0.704428 0.036 Uiso 1 1 calc R U . . .
C58 C 0.4400(2) 0.02788(15) 0.64418(19) 0.0373(9) Uani 1 1 d . . . . .
H58 H 0.421053 0.009597 0.676919 0.045 Uiso 1 1 calc R U . . .
C59 C 0.4040(2) 0.00914(14) 0.58090(19) 0.0376(9) Uani 1 1 d . . . . .
H59 H 0.360738 -0.022085 0.569918 0.045 Uiso 1 1 calc R U . . .
C60 C 0.4314(3) 0.03610(15) 0.53427(19) 0.0402(9) Uani 1 1 d . . . . .
H60 H 0.407003 0.023330 0.490613 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4948(2) 0.08222(14) 0.54984(17) 0.0328(8) Uani 1 1 d . . . . .
H61 H 0.512951 0.100512 0.516743 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6742(2) 0.13811(13) 0.69046(19) 0.0313(8) Uani 1 1 d . . . . .
C63 C 0.6834(2) 0.16284(16) 0.75013(19) 0.0374(9) Uani 1 1 d . . . . .
H63 H 0.642219 0.192234 0.754569 0.045 Uiso 1 1 calc R U . . .
C64 C 0.7527(3) 0.1450(2) 0.8039(2) 0.0568(13) Uani 1 1 d . . . . .
H64 H 0.758823 0.162043 0.845062 0.068 Uiso 1 1 calc R U . . .
C65 C 0.8127(3) 0.1024(3) 0.7975(3) 0.079(2) Uani 1 1 d . . . . .
H65 H 0.860225 0.090192 0.834212 0.095 Uiso 1 1 calc R U . . .
C66 C 0.8037(3) 0.0780(2) 0.7383(4) 0.0777(19) Uani 1 1 d . . . . .
H66 H 0.845290 0.048945 0.733790 0.093 Uiso 1 1 calc R U . . .
C67 C 0.7355(2) 0.09489(15) 0.6858(3) 0.0513(12) Uani 1 1 d . . . . .
H67 H 0.729459 0.076893 0.645092 0.062 Uiso 1 1 calc R U . . .
C68 C 0.3316(2) 0.27841(13) 0.63411(15) 0.0206(7) Uani 1 1 d . . . . .
H68 H 0.329260 0.287939 0.678326 0.025 Uiso 1 1 calc R U . . .
C69 C 0.2816(2) 0.21906(13) 0.61445(15) 0.0209(7) Uani 1 1 d . . . . .
C70 C 0.2479(2) 0.20110(14) 0.55080(16) 0.0259(7) Uani 1 1 d . . . . .
H70 H 0.253403 0.227101 0.517592 0.031 Uiso 1 1 calc R U . . .
C71 C 0.2059(2) 0.14535(14) 0.53466(16) 0.0287(8) Uani 1 1 d . . . . .
H71 H 0.182543 0.133798 0.490548 0.034 Uiso 1 1 calc R U . . .
C72 C 0.1979(2) 0.10688(15) 0.58191(18) 0.0322(8) Uani 1 1 d . . . . .
H72 H 0.169072 0.068885 0.570674 0.039 Uiso 1 1 calc R U . . .
C73 C 0.2321(2) 0.12384(15) 0.64568(17) 0.0323(8) Uani 1 1 d . . . . .
H73 H 0.227707 0.097252 0.678754 0.039 Uiso 1 1 calc R U . . .
C74 C 0.2728(2) 0.17940(14) 0.66162(16) 0.0262(7) Uani 1 1 d . . . . .
H74 H 0.295296 0.190890 0.705800 0.031 Uiso 1 1 calc R U . . .
C75 C 0.2875(2) 0.33180(13) 0.59143(15) 0.0225(7) Uani 1 1 d . . . . .
C76 C 0.3235(2) 0.36128(14) 0.54913(16) 0.0287(8) Uani 1 1 d . . . . .
H76 H 0.375887 0.345989 0.543055 0.034 Uiso 1 1 calc R U . . .
C77 C 0.2834(2) 0.41292(14) 0.51561(17) 0.0327(8) Uani 1 1 d . . . . .
H77 H 0.309171 0.433072 0.487549 0.039 Uiso 1 1 calc R U . . .
C78 C 0.2057(2) 0.43495(15) 0.52324(18) 0.0362(9) Uani 1 1 d . . . . .
H78 H 0.178457 0.470423 0.500981 0.043 Uiso 1 1 calc R U . . .
C79 C 0.1688(2) 0.40459(15) 0.56354(18) 0.0349(9) Uani 1 1 d . . . . .
H79 H 0.115060 0.418895 0.568241 0.042 Uiso 1 1 calc R U . . .
C80 C 0.2082(2) 0.35441(14) 0.59671(17) 0.0295(8) Uani 1 1 d . . . . .
H80 H 0.181249 0.334292 0.624067 0.035 Uiso 1 1 calc R U . . .
C81 C 0.6281(2) 0.37947(12) 0.68362(15) 0.0190(6) Uani 1 1 d . . . . .
H81 H 0.673006 0.380020 0.660470 0.023 Uiso 1 1 calc R U . . .
C82 C 0.5722(2) 0.43719(12) 0.66443(15) 0.0209(7) Uani 1 1 d . . . . .
C83 C 0.5624(2) 0.46477(13) 0.60546(15) 0.0233(7) Uani 1 1 d . . . . .
H83 H 0.592704 0.448846 0.577942 0.028 Uiso 1 1 calc R U . . .
C84 C 0.5091(2) 0.51524(14) 0.58635(17) 0.0319(8) Uani 1 1 d . . . . .
H84 H 0.503196 0.533793 0.545919 0.038 Uiso 1 1 calc R U . . .
C85 C 0.4643(2) 0.53883(14) 0.62542(18) 0.0348(9) Uani 1 1 d . . . . .
H85 H 0.427068 0.573148 0.611755 0.042 Uiso 1 1 calc R U . . .
C86 C 0.4740(2) 0.51226(14) 0.68467(18) 0.0292(8) Uani 1 1 d . . . . .
H86 H 0.442922 0.528170 0.711656 0.035 Uiso 1 1 calc R U . . .
C87 C 0.5289(2) 0.46251(13) 0.70476(16) 0.0249(7) Uani 1 1 d . . . . .
H87 H 0.537153 0.445485 0.746249 0.030 Uiso 1 1 calc R U . . .
C88 C 0.6780(2) 0.37893(13) 0.75581(15) 0.0212(7) Uani 1 1 d . . . . .
C89 C 0.6568(2) 0.34050(14) 0.79942(15) 0.0245(7) Uani 1 1 d . . . . .
H89 H 0.610825 0.311566 0.783931 0.029 Uiso 1 1 calc R U . . .
C90 C 0.7015(2) 0.34392(14) 0.86432(16) 0.0306(8) Uani 1 1 d . . . . .
H90 H 0.686105 0.317315 0.893259 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7690(2) 0.38574(15) 0.88831(16) 0.0313(8) Uani 1 1 d . . . . .
H91 H 0.799390 0.388091 0.933395 0.038 Uiso 1 1 calc R U . . .
C92 C 0.7915(2) 0.42410(14) 0.84561(16) 0.0275(7) Uani 1 1 d . . . . .
H92 H 0.837779 0.452796 0.861304 0.033 Uiso 1 1 calc R U . . .
C93 C 0.7465(2) 0.42040(14) 0.78051(16) 0.0260(7) Uani 1 1 d . . . . .
H93 H 0.762527 0.446748 0.751637 0.031 Uiso 1 1 calc R U . . .
C94 C 0.4934(3) 0.17107(17) 0.36497(19) 0.0459(10) Uani 1 1 d . . . . .
H94A H 0.540043 0.168116 0.344877 0.069 Uiso 1 1 calc R U . . .
H94B H 0.435502 0.167421 0.331646 0.069 Uiso 1 1 calc R U . . .
H94C H 0.500472 0.138389 0.396654 0.069 Uiso 1 1 calc R U . . .
C95 C 0.4118(2) 0.23694(18) 0.4387(2) 0.0454(10) Uani 1 1 d . . . . .
H95A H 0.422257 0.201902 0.467832 0.068 Uiso 1 1 calc R U . . .
H95B H 0.355821 0.231534 0.403787 0.068 Uiso 1 1 calc R U . . .
H95C H 0.408941 0.273881 0.462956 0.068 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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
-5 -30 4 0.0793
11 10 19 0.1341
5 30 -4 0.0891
-10 -5 -21 0.1503
-3 -31 -2 0.0830
21 1 -21 0.0068
1 31 4 0.0795
-21 -1 20 0.0561
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 Cl2 176.28(3) . . ?
Cl1 Pt1 S1 94.46(3) . . ?
Cl2 Pt1 S1 83.75(3) . . ?
C1 Pt1 Cl1 92.12(8) . . ?
C1 Pt1 Cl2 90.00(8) . . ?
C1 Pt1 S1 171.29(8) . . ?
C94 S1 Pt1 112.51(14) . . ?
C95 S1 Pt1 100.83(14) . . ?
C95 S1 C94 100.91(18) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 123.1(3) . . ?
C2 N1 C4 126.0(2) . . ?
C1 N2 C3 110.6(2) . . ?
C1 N2 C49 123.9(3) . . ?
C3 N2 C49 125.5(2) . . ?
N1 C1 Pt1 131.3(2) . . ?
N1 C1 N2 104.5(3) . . ?
N2 C1 Pt1 124.2(2) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 H3 126.3 . . ?
C5 C4 N1 118.6(2) . . ?
C5 C4 C9 121.5(2) . . ?
C9 C4 N1 119.9(2) . . ?
C4 C5 C10 121.9(2) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 119.9(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C23 120.6(3) . . ?
C8 C7 C23 120.6(3) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C36 122.4(2) . . ?
C8 C9 C4 117.3(3) . . ?
C8 C9 C36 120.2(3) . . ?
C5 C10 H10 107.0 . . ?
C5 C10 C11 111.6(2) . . ?
C11 C10 H10 107.0 . . ?
C17 C10 C5 111.3(2) . . ?
C17 C10 H10 107.0 . . ?
C17 C10 C11 112.5(3) . . ?
C12 C11 C10 122.4(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 C10 119.2(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C10 118.4(3) . . ?
C22 C17 C10 123.7(3) . . ?
C22 C17 C18 117.9(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C7 C23 H23 106.6 . . ?
C7 C23 C30 109.5(2) . . ?
C24 C23 C7 112.6(2) . . ?
C24 C23 H23 106.6 . . ?
C24 C23 C30 114.3(3) . . ?
C30 C23 H23 106.6 . . ?
C25 C24 C23 119.6(3) . . ?
C29 C24 C23 122.8(3) . . ?
C29 C24 C25 117.6(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C23 118.0(3) . . ?
C35 C30 C23 123.2(3) . . ?
C35 C30 C31 118.4(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.3(3) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C9 C36 H36 107.3 . . ?
C37 C36 C9 111.3(2) . . ?
C37 C36 H36 107.3 . . ?
C37 C36 C43 110.1(2) . . ?
C43 C36 C9 113.3(3) . . ?
C43 C36 H36 107.3 . . ?
C38 C37 C36 121.8(3) . . ?
C42 C37 C36 120.2(3) . . ?
C42 C37 C38 118.0(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.6(4) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C36 118.7(3) . . ?
C48 C43 C36 123.0(3) . . ?
C48 C43 C44 118.2(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 120.7(3) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 N2 119.3(2) . . ?
C54 C49 N2 119.5(2) . . ?
C54 C49 C50 121.2(3) . . ?
C49 C50 C55 121.4(3) . . ?
C51 C50 C49 117.9(3) . . ?
C51 C50 C55 120.6(3) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.8(3) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 C68 123.1(3) . . ?
C53 C52 C51 118.0(3) . . ?
C53 C52 C68 118.9(3) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.5(3) . . ?
C54 C53 H53 118.8 . . ?
C49 C54 C81 122.5(3) . . ?
C53 C54 C49 117.9(3) . . ?
C53 C54 C81 119.6(2) . . ?
C50 C55 H55 107.1 . . ?
C50 C55 C56 112.4(2) . . ?
C56 C55 H55 107.1 . . ?
C62 C55 C50 112.4(3) . . ?
C62 C55 H55 107.1 . . ?
C62 C55 C56 110.2(2) . . ?
C57 C56 C55 121.1(3) . . ?
C61 C56 C55 120.3(3) . . ?
C61 C56 C57 118.5(3) . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.0(4) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 C60 120.4(3) . . ?
C56 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C55 123.7(3) . . ?
C63 C62 C67 118.3(4) . . ?
C67 C62 C55 117.9(4) . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(5) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(5) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 H67 119.3 . . ?
C66 C67 C62 121.3(5) . . ?
C66 C67 H67 119.3 . . ?
C52 C68 H68 106.0 . . ?
C69 C68 C52 112.4(2) . . ?
C69 C68 H68 106.0 . . ?
C69 C68 C75 113.1(3) . . ?
C75 C68 C52 112.6(2) . . ?
C75 C68 H68 106.0 . . ?
C70 C69 C68 122.2(3) . . ?
C70 C69 C74 117.8(3) . . ?
C74 C69 C68 120.0(3) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.7(3) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(3) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C69 C74 H74 119.3 . . ?
C73 C74 C69 121.5(3) . . ?
C73 C74 H74 119.3 . . ?
C76 C75 C68 123.9(3) . . ?
C76 C75 C80 117.6(3) . . ?
C80 C75 C68 118.5(3) . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.8(3) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(3) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.5 . . ?
C79 C78 C77 119.1(3) . . ?
C79 C78 H78 120.5 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.0(3) . . ?
C80 C79 H79 119.5 . . ?
C75 C80 H80 119.3 . . ?
C79 C80 C75 121.5(3) . . ?
C79 C80 H80 119.3 . . ?
C54 C81 H81 107.5 . . ?
C54 C81 C82 111.4(2) . . ?
C82 C81 H81 107.5 . . ?
C88 C81 C54 111.9(2) . . ?
C88 C81 H81 107.5 . . ?
C88 C81 C82 110.9(2) . . ?
C83 C82 C81 120.1(3) . . ?
C83 C82 C87 118.5(3) . . ?
C87 C82 C81 121.4(3) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.6(3) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.6(3) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.6(3) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 119.9 . . ?
C85 C86 C87 120.2(3) . . ?
C87 C86 H86 119.9 . . ?
C82 C87 H87 119.8 . . ?
C86 C87 C82 120.5(3) . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C81 123.4(3) . . ?
C89 C88 C93 117.7(3) . . ?
C93 C88 C81 118.8(3) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.9(3) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 119.6 . . ?
C89 C90 C91 120.8(3) . . ?
C91 C90 H90 119.6 . . ?
C90 C91 H91 120.4 . . ?
C90 C91 C92 119.2(3) . . ?
C92 C91 H91 120.4 . . ?
C91 C92 H92 120.1 . . ?
C93 C92 C91 119.8(3) . . ?
C93 C92 H92 120.1 . . ?
C88 C93 H93 119.2 . . ?
C92 C93 C88 121.7(3) . . ?
C92 C93 H93 119.2 . . ?
S1 C94 H94A 109.5 . . ?
S1 C94 H94B 109.5 . . ?
S1 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
S1 C95 H95A 109.5 . . ?
S1 C95 H95B 109.5 . . ?
S1 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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 2.2991(7) . ?
Pt1 Cl2 2.3002(7) . ?
Pt1 S1 2.3441(9) . ?
Pt1 C1 1.985(3) . ?
S1 C94 1.804(4) . ?
S1 C95 1.803(4) . ?
N1 C1 1.359(4) . ?
N1 C2 1.395(4) . ?
N1 C4 1.444(3) . ?
N2 C1 1.371(3) . ?
N2 C3 1.383(4) . ?
N2 C49 1.450(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C9 1.400(4) . ?
C5 C6 1.393(4) . ?
C5 C10 1.525(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 C8 1.387(4) . ?
C7 C23 1.529(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 C36 1.535(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(4) . ?
C10 C17 1.521(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.524(4) . ?
C23 C30 1.531(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 C35 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.523(4) . ?
C36 C43 1.525(4) . ?
C37 C38 1.395(4) . ?
C37 C42 1.378(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.359(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(4) . ?
C43 C48 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(4) . ?
C49 C54 1.397(4) . ?
C50 C51 1.391(4) . ?
C50 C55 1.533(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(4) . ?
C52 C53 1.387(4) . ?
C52 C68 1.530(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(4) . ?
C54 C81 1.534(4) . ?
C55 H55 1.0000 . ?
C55 C56 1.536(4) . ?
C55 C62 1.517(5) . ?
C56 C57 1.391(4) . ?
C56 C61 1.381(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.365(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.398(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(5) . ?
C62 C67 1.393(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.366(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.357(7) . ?
C67 H67 0.9500 . ?
C68 H68 1.0000 . ?
C68 C69 1.522(4) . ?
C68 C75 1.527(4) . ?
C69 C70 1.378(4) . ?
C69 C74 1.392(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.372(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(4) . ?
C75 C80 1.399(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.390(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.362(5) . ?
C80 H80 0.9500 . ?
C81 H81 1.0000 . ?
C81 C82 1.534(4) . ?
C81 C88 1.522(4) . ?
C82 C83 1.387(4) . ?
C82 C87 1.397(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.383(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.394(4) . ?
C88 C93 1.395(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.370(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.387(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.375(5) . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 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 -0.4(3) . . . . ?
N1 C4 C5 C6 170.4(3) . . . . ?
N1 C4 C5 C10 -14.2(4) . . . . ?
N1 C4 C9 C8 -168.9(3) . . . . ?
N1 C4 C9 C36 13.4(4) . . . . ?
N2 C49 C50 C51 -171.4(3) . . . . ?
N2 C49 C50 C55 11.4(4) . . . . ?
N2 C49 C54 C53 174.2(3) . . . . ?
N2 C49 C54 C81 -7.6(4) . . . . ?
C1 N1 C2 C3 0.7(3) . . . . ?
C1 N1 C4 C5 -106.0(3) . . . . ?
C1 N1 C4 C9 72.8(4) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C1 N2 C49 C50 68.5(4) . . . . ?
C1 N2 C49 C54 -112.2(3) . . . . ?
C2 N1 C1 Pt1 177.2(2) . . . . ?
C2 N1 C1 N2 -0.7(3) . . . . ?
C2 N1 C4 C5 66.7(4) . . . . ?
C2 N1 C4 C9 -114.5(3) . . . . ?
C3 N2 C1 Pt1 -177.64(19) . . . . ?
C3 N2 C1 N1 0.5(3) . . . . ?
C3 N2 C49 C50 -113.6(3) . . . . ?
C3 N2 C49 C54 65.7(4) . . . . ?
C4 N1 C1 Pt1 -9.1(4) . . . . ?
C4 N1 C1 N2 173.0(2) . . . . ?
C4 N1 C2 C3 -172.8(2) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C4 C5 C10 C11 153.1(3) . . . . ?
C4 C5 C10 C17 -80.2(3) . . . . ?
C4 C9 C36 C37 174.1(3) . . . . ?
C4 C9 C36 C43 49.4(4) . . . . ?
C5 C4 C9 C8 9.8(4) . . . . ?
C5 C4 C9 C36 -167.8(3) . . . . ?
C5 C6 C7 C8 6.0(5) . . . . ?
C5 C6 C7 C23 -172.6(3) . . . . ?
C5 C10 C11 C12 108.8(3) . . . . ?
C5 C10 C11 C16 -69.1(4) . . . . ?
C5 C10 C17 C18 160.4(3) . . . . ?
C5 C10 C17 C22 -18.4(4) . . . . ?
C6 C5 C10 C11 -31.6(4) . . . . ?
C6 C5 C10 C17 95.1(3) . . . . ?
C6 C7 C8 C9 -4.4(5) . . . . ?
C6 C7 C23 C24 86.3(4) . . . . ?
C6 C7 C23 C30 -145.3(3) . . . . ?
C7 C8 C9 C4 -3.3(5) . . . . ?
C7 C8 C9 C36 174.3(3) . . . . ?
C7 C23 C24 C25 -179.3(3) . . . . ?
C7 C23 C24 C29 -1.3(4) . . . . ?
C7 C23 C30 C31 68.9(3) . . . . ?
C7 C23 C30 C35 -104.3(3) . . . . ?
C8 C7 C23 C24 -92.2(3) . . . . ?
C8 C7 C23 C30 36.2(4) . . . . ?
C8 C9 C36 C37 -3.5(4) . . . . ?
C8 C9 C36 C43 -128.2(3) . . . . ?
C9 C4 C5 C6 -8.4(4) . . . . ?
C9 C4 C5 C10 167.0(3) . . . . ?
C9 C36 C37 C38 -80.3(3) . . . . ?
C9 C36 C37 C42 95.8(3) . . . . ?
C9 C36 C43 C44 -150.4(3) . . . . ?
C9 C36 C43 C48 33.6(4) . . . . ?
C10 C5 C6 C7 -175.2(3) . . . . ?
C10 C11 C12 C13 -177.4(3) . . . . ?
C10 C11 C16 C15 178.2(3) . . . . ?
C10 C17 C18 C19 -179.6(3) . . . . ?
C10 C17 C22 C21 178.0(3) . . . . ?
C11 C10 C17 C18 -73.4(3) . . . . ?
C11 C10 C17 C22 107.8(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C11 -0.6(6) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C17 C10 C11 C12 -17.3(4) . . . . ?
C17 C10 C11 C16 164.9(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C17 1.6(5) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
C23 C7 C8 C9 174.1(3) . . . . ?
C23 C24 C25 C26 178.9(3) . . . . ?
C23 C24 C29 C28 -178.6(3) . . . . ?
C23 C30 C31 C32 -173.5(3) . . . . ?
C23 C30 C35 C34 172.9(3) . . . . ?
C24 C23 C30 C31 -163.7(3) . . . . ?
C24 C23 C30 C35 23.2(4) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C24 C29 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C26 C27 C28 C29 1.7(5) . . . . ?
C27 C28 C29 C24 -0.7(5) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
C30 C23 C24 C25 54.9(4) . . . . ?
C30 C23 C24 C29 -127.0(3) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C35 C30 C31 C32 0.0(5) . . . . ?
C36 C37 C38 C39 174.4(3) . . . . ?
C36 C37 C42 C41 -175.3(3) . . . . ?
C36 C43 C44 C45 -176.5(3) . . . . ?
C36 C43 C48 C47 177.1(3) . . . . ?
C37 C36 C43 C44 84.3(3) . . . . ?
C37 C36 C43 C48 -91.7(3) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C37 C42 C41 1.0(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C40 C41 C42 C37 0.7(6) . . . . ?
C42 C37 C38 C39 -1.8(4) . . . . ?
C43 C36 C37 C38 46.2(4) . . . . ?
C43 C36 C37 C42 -137.7(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C43 C48 C47 1.1(4) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C46 C47 C48 C43 -1.2(5) . . . . ?
C48 C43 C44 C45 -0.3(4) . . . . ?
C49 N2 C1 Pt1 0.5(4) . . . . ?
C49 N2 C1 N1 178.7(2) . . . . ?
C49 N2 C3 C2 -178.2(2) . . . . ?
C49 C50 C51 C52 -4.2(4) . . . . ?
C49 C50 C55 C56 -176.7(3) . . . . ?
C49 C50 C55 C62 58.2(4) . . . . ?
C49 C54 C81 C82 149.9(3) . . . . ?
C49 C54 C81 C88 -85.3(3) . . . . ?
C50 C49 C54 C53 -6.5(4) . . . . ?
C50 C49 C54 C81 171.8(3) . . . . ?
C50 C51 C52 C53 -3.4(4) . . . . ?
C50 C51 C52 C68 177.7(3) . . . . ?
C50 C55 C56 C57 -82.4(4) . . . . ?
C50 C55 C56 C61 96.4(3) . . . . ?
C50 C55 C62 C63 22.7(4) . . . . ?
C50 C55 C62 C67 -159.9(3) . . . . ?
C51 C50 C55 C56 6.2(4) . . . . ?
C51 C50 C55 C62 -119.0(3) . . . . ?
C51 C52 C53 C54 6.4(5) . . . . ?
C51 C52 C68 C69 0.1(4) . . . . ?
C51 C52 C68 C75 -129.0(3) . . . . ?
C52 C53 C54 C49 -1.5(5) . . . . ?
C52 C53 C54 C81 -179.9(3) . . . . ?
C52 C68 C69 C70 -84.8(4) . . . . ?
C52 C68 C69 C74 91.8(3) . . . . ?
C52 C68 C75 C76 16.9(4) . . . . ?
C52 C68 C75 C80 -160.3(3) . . . . ?
C53 C52 C68 C69 -178.8(3) . . . . ?
C53 C52 C68 C75 52.0(4) . . . . ?
C53 C54 C81 C82 -31.8(4) . . . . ?
C53 C54 C81 C88 93.0(3) . . . . ?
C54 C49 C50 C51 9.3(4) . . . . ?
C54 C49 C50 C55 -167.9(3) . . . . ?
C54 C81 C82 C83 -90.8(3) . . . . ?
C54 C81 C82 C87 88.0(3) . . . . ?
C54 C81 C88 C89 -16.5(4) . . . . ?
C54 C81 C88 C93 166.0(3) . . . . ?
C55 C50 C51 C52 173.0(3) . . . . ?
C55 C56 C57 C58 177.6(3) . . . . ?
C55 C56 C61 C60 -178.2(3) . . . . ?
C55 C62 C63 C64 177.7(3) . . . . ?
C55 C62 C67 C66 -178.6(3) . . . . ?
C56 C55 C62 C63 -103.6(3) . . . . ?
C56 C55 C62 C67 73.8(3) . . . . ?
C56 C57 C58 C59 1.2(5) . . . . ?
C57 C56 C61 C60 0.6(5) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C58 C59 C60 C61 -0.2(5) . . . . ?
C59 C60 C61 C56 0.1(5) . . . . ?
C61 C56 C57 C58 -1.3(5) . . . . ?
C62 C55 C56 C57 43.9(4) . . . . ?
C62 C55 C56 C61 -137.2(3) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C63 C62 C67 C66 -1.0(5) . . . . ?
C63 C64 C65 C66 -0.1(6) . . . . ?
C64 C65 C66 C67 -0.6(7) . . . . ?
C65 C66 C67 C62 1.2(6) . . . . ?
C67 C62 C63 C64 0.4(5) . . . . ?
C68 C52 C53 C54 -174.6(3) . . . . ?
C68 C69 C70 C71 177.2(3) . . . . ?
C68 C69 C74 C73 -176.5(3) . . . . ?
C68 C75 C76 C77 -174.6(3) . . . . ?
C68 C75 C80 C79 175.2(3) . . . . ?
C69 C68 C75 C76 -111.9(3) . . . . ?
C69 C68 C75 C80 70.9(4) . . . . ?
C69 C70 C71 C72 -0.6(5) . . . . ?
C70 C69 C74 C73 0.3(5) . . . . ?
C70 C71 C72 C73 -0.2(5) . . . . ?
C71 C72 C73 C74 0.9(5) . . . . ?
C72 C73 C74 C69 -1.0(5) . . . . ?
C74 C69 C70 C71 0.5(5) . . . . ?
C75 C68 C69 C70 44.1(4) . . . . ?
C75 C68 C69 C74 -139.3(3) . . . . ?
C75 C76 C77 C78 -1.2(5) . . . . ?
C76 C75 C80 C79 -2.2(5) . . . . ?
C76 C77 C78 C79 -0.8(5) . . . . ?
C77 C78 C79 C80 1.4(5) . . . . ?
C78 C79 C80 C75 0.2(5) . . . . ?
C80 C75 C76 C77 2.7(5) . . . . ?
C81 C82 C83 C84 177.1(3) . . . . ?
C81 C82 C87 C86 -175.7(3) . . . . ?
C81 C88 C89 C90 -177.0(3) . . . . ?
C81 C88 C93 C92 177.0(3) . . . . ?
C82 C81 C88 C89 108.5(3) . . . . ?
C82 C81 C88 C93 -69.0(3) . . . . ?
C82 C83 C84 C85 -0.3(5) . . . . ?
C83 C82 C87 C86 3.2(5) . . . . ?
C83 C84 C85 C86 0.9(5) . . . . ?
C84 C85 C86 C87 0.5(5) . . . . ?
C85 C86 C87 C82 -2.6(5) . . . . ?
C87 C82 C83 C84 -1.7(5) . . . . ?
C88 C81 C82 C83 143.8(3) . . . . ?
C88 C81 C82 C87 -37.4(4) . . . . ?
C88 C89 C90 C91 0.0(5) . . . . ?
C89 C88 C93 C92 -0.7(5) . . . . ?
C89 C90 C91 C92 -0.5(5) . . . . ?
C90 C91 C92 C93 0.4(5) . . . . ?
C91 C92 C93 C88 0.2(5) . . . . ?
C93 C88 C89 C90 0.5(4) . . . . ?
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
-4.8015 -30.2686 4.4903 0.0301 0.1297 0.9911
10.6450 9.7194 19.3833 0.2071 0.8633 -0.4603
4.9323 30.2583 -4.1857 -0.0269 -0.1165 -0.9928
-10.3419 -5.4043 -20.8957 -0.2205 -0.9197 0.3249
-2.6123 -30.7003 -2.0038 0.1629 -0.0377 0.9859
20.6551 0.6897 -20.5465 0.9412 -0.2256 -0.2516
0.7313 30.7515 3.8920 -0.2497 0.0585 -0.9666
-20.6682 -1.3438 20.4612 -0.9357 0.2243 0.2721
