#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:57:08 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705657.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_7705657
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         'C71 H62 Cl2 N2 Pt S, 2(C H Cl3)'
_chemical_formula_sum            'C73 H64 Cl8 N2 Pt S'
_chemical_formula_weight         1480.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2534(2)
_cell_length_b                   19.4975(2)
_cell_length_c                   37.0427(3)
_cell_measurement_reflns_used    15446
_cell_measurement_temperature    100.80(10)
_cell_measurement_theta_max      73.7370
_cell_measurement_theta_min      3.3740
_cell_volume                     13183.3(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.80(10)
_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 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  38.00   1.00    5.00    --  -41.68  19.00 -60.00  121
  2  ω     27.00  98.00   1.00    5.00    --   41.68-125.00  60.00   71
  3  ω     33.00 112.00   1.00   27.00    --  106.01-125.00  60.00   79
  4  ω     80.00 178.00   1.00   27.00    --  106.01  45.00-150.00   98
  5  ω     33.00 112.00   1.00   27.00    --  106.01-125.00  30.00   79
  6  ω    103.00 178.00   1.00   27.00    --  106.01  77.00-150.00   75
  7  ω    113.00 178.00   1.00   27.00    --  106.01  77.00 -60.00   65
  8  ω     83.00 163.00   1.00   27.00    --  106.01  30.00 -60.00   80
;
_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      0.0148409000
_diffrn_orient_matrix_UB_12      -0.0015674000
_diffrn_orient_matrix_UB_13      -0.0409328000
_diffrn_orient_matrix_UB_21      -0.0204337000
_diffrn_orient_matrix_UB_22      0.0765161000
_diffrn_orient_matrix_UB_23      -0.0026247000
_diffrn_orient_matrix_UB_31      0.0805255000
_diffrn_orient_matrix_UB_32      0.0196675000
_diffrn_orient_matrix_UB_33      0.0068742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            53525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.000
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       needle
_exptl_crystal_F_000             5968
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         13110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+26.3294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10707
_reflns_number_total             13110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03480k2.cif
_cod_data_source_block           nt213
_cod_depositor_comments
'Adding full bibliography for 7705653--7705658.cif.'
_cod_database_code               7705657
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C69 H58 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 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C12(H12), C26(H26), C45(H45), C59(H59), C72(H72), C73(H73)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C25(H25A,H25B,H25C), C58(H58A,H58B,H58C)
;
_olex2_date_sample_data_collection 2019-12-11
_olex2_exptl_crystal_mounting_method 'Mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.852
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.39363(2) 0.55193(2) 0.43423(2) 0.01881(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26913(5) 0.56455(5) 0.44345(3) 0.02506(19) Uani 1 1 d . . . . .
Cl2 Cl 0.51813(5) 0.54030(5) 0.42494(3) 0.02565(19) Uani 1 1 d . . . . .
S1 S 0.40954(6) 0.48537(5) 0.48605(3) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.41711(17) 0.68311(16) 0.39289(8) 0.0164(6) Uani 1 1 d . . . . .
N2 N 0.35017(17) 0.61304(15) 0.36210(8) 0.0161(6) Uani 1 1 d . . . . .
C1 C 0.4466(3) 0.4031(2) 0.47421(14) 0.0356(10) Uani 1 1 d . . . . .
H1A H 0.410577 0.377434 0.459991 0.053 Uiso 1 1 calc GR . . . .
H1B H 0.458250 0.377448 0.496249 0.053 Uiso 1 1 calc GR . . . .
H1C H 0.491343 0.409368 0.459941 0.053 Uiso 1 1 calc GR . . . .
C2 C 0.3246(3) 0.4585(3) 0.50628(13) 0.0400(11) Uani 1 1 d . . . . .
H2A H 0.297786 0.498869 0.514919 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.334853 0.427891 0.526630 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.294960 0.434267 0.488306 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.3883(2) 0.6183(2) 0.39361(10) 0.0180(7) Uani 1 1 d . . . . .
C4 C 0.3968(2) 0.7166(2) 0.36150(10) 0.0196(7) Uani 1 1 d . . . . .
H4 H 0.409322 0.762231 0.354965 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3565(2) 0.67318(19) 0.34216(10) 0.0198(7) Uani 1 1 d . . . . .
H5 H 0.335829 0.681695 0.319042 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4681(2) 0.71058(19) 0.41925(10) 0.0178(7) Uani 1 1 d . . . . .
C7 C 0.4437(2) 0.72598(19) 0.45423(10) 0.0196(7) Uani 1 1 d . . . . .
C8 C 0.4943(2) 0.7490(2) 0.47935(10) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.478303 0.759156 0.503164 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5683(2) 0.7578(2) 0.47064(11) 0.0232(8) Uani 1 1 d . . . . .
C10 C 0.5897(2) 0.7463(2) 0.43510(11) 0.0234(8) Uani 1 1 d . . . . .
H10 H 0.639259 0.754203 0.428540 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5409(2) 0.7238(2) 0.40886(10) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.5646(2) 0.7220(2) 0.36943(10) 0.0211(7) Uani 1 1 d . . . . .
H12 H 0.533469 0.686650 0.357272 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5487(2) 0.7899(2) 0.35080(11) 0.0240(8) Uani 1 1 d . . . . .
C14 C 0.5412(2) 0.7915(3) 0.31339(12) 0.0313(9) Uani 1 1 d . . . . .
H14 H 0.547005 0.750407 0.299946 0.038 Uiso 1 1 calc R . . . .
C15 C 0.5255(3) 0.8524(3) 0.29537(13) 0.0400(11) Uani 1 1 d . . . . .
H15 H 0.521273 0.852443 0.269807 0.048 Uiso 1 1 calc R . . . .
C16 C 0.5160(3) 0.9130(3) 0.31437(15) 0.0407(11) Uani 1 1 d . . . . .
H16 H 0.505212 0.954488 0.302035 0.049 Uiso 1 1 calc R . . . .
C17 C 0.5225(3) 0.9121(2) 0.35163(15) 0.0408(11) Uani 1 1 d . . . . .
H17 H 0.515639 0.953194 0.364977 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5389(3) 0.8512(2) 0.36970(12) 0.0323(9) Uani 1 1 d . . . . .
H18 H 0.543566 0.851480 0.395241 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6445(2) 0.6988(2) 0.36478(11) 0.0274(9) Uani 1 1 d . . . . .
C20 C 0.6965(2) 0.7397(3) 0.34804(12) 0.0352(10) Uani 1 1 d . . . . .
H20 H 0.683657 0.784702 0.340574 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7673(3) 0.7156(4) 0.34201(14) 0.0472(14) Uani 1 1 d . . . . .
H21 H 0.802718 0.744193 0.330799 0.057 Uiso 1 1 calc R . . . .
C22 C 0.7853(3) 0.6504(4) 0.35238(14) 0.0486(15) Uani 1 1 d . . . . .
H22 H 0.832888 0.633152 0.347312 0.058 Uiso 1 1 calc R . . . .
C23 C 0.7344(3) 0.6085(3) 0.37045(15) 0.0469(14) Uani 1 1 d . . . . .
H23 H 0.747876 0.564012 0.378576 0.056 Uiso 1 1 calc R . . . .
C24 C 0.6637(2) 0.6334(3) 0.37620(13) 0.0345(10) Uani 1 1 d . . . . .
H24 H 0.628525 0.605390 0.388011 0.041 Uiso 1 1 calc R . . . .
C25 C 0.6232(3) 0.7795(3) 0.49872(12) 0.0331(10) Uani 1 1 d . . . . .
H25A H 0.641223 0.738952 0.511580 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.599697 0.810774 0.515893 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.664278 0.802868 0.486973 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.3619(2) 0.7222(2) 0.46322(10) 0.0201(7) Uani 1 1 d . . . . .
H26 H 0.343059 0.678502 0.452513 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3480(2) 0.7182(2) 0.50372(11) 0.0226(8) Uani 1 1 d . . . . .
C28 C 0.3165(2) 0.7705(2) 0.52370(11) 0.0294(9) Uani 1 1 d . . . . .
H28 H 0.301915 0.811696 0.512056 0.035 Uiso 1 1 calc R . . . .
C29 C 0.3059(3) 0.7631(3) 0.56090(12) 0.0372(11) Uani 1 1 d . . . . .
H29 H 0.284416 0.799339 0.574370 0.045 Uiso 1 1 calc R . . . .
C30 C 0.3265(3) 0.7036(3) 0.57806(12) 0.0385(11) Uani 1 1 d . . . . .
H30 H 0.319424 0.698877 0.603347 0.046 Uiso 1 1 calc R . . . .
C31 C 0.3572(3) 0.6507(3) 0.55856(13) 0.0383(11) Uani 1 1 d . . . . .
H31 H 0.371530 0.609502 0.570277 0.046 Uiso 1 1 calc R . . . .
C32 C 0.3671(3) 0.6584(2) 0.52178(12) 0.0304(9) Uani 1 1 d . . . . .
H32 H 0.387663 0.621484 0.508415 0.037 Uiso 1 1 calc R . . . .
C33 C 0.3208(2) 0.7805(2) 0.44495(10) 0.0236(8) Uani 1 1 d . . . . .
C34 C 0.3487(3) 0.8467(2) 0.44264(12) 0.0305(9) Uani 1 1 d . . . . .
H34 H 0.396983 0.856060 0.450900 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3067(3) 0.8989(3) 0.42841(13) 0.0370(10) Uani 1 1 d . . . . .
H35 H 0.325937 0.944104 0.427366 0.044 Uiso 1 1 calc R . . . .
C36 C 0.2366(3) 0.8859(3) 0.41557(13) 0.0399(12) Uani 1 1 d . . . . .
H36 H 0.207623 0.922332 0.406252 0.048 Uiso 1 1 calc R . . . .
C37 C 0.2091(3) 0.8203(3) 0.41639(13) 0.0383(11) Uani 1 1 d . . . . .
H37 H 0.161724 0.811006 0.406939 0.046 Uiso 1 1 calc R . . . .
C38 C 0.2510(2) 0.7671(2) 0.43116(11) 0.0278(9) Uani 1 1 d . . . . .
H38 H 0.231941 0.721735 0.431808 0.033 Uiso 1 1 calc R . . . .
C39 C 0.3100(2) 0.55267(19) 0.35096(9) 0.0183(7) Uani 1 1 d . . . . .
C40 C 0.3483(2) 0.4931(2) 0.34142(10) 0.0195(7) Uani 1 1 d . . . . .
C41 C 0.3085(2) 0.4351(2) 0.33167(11) 0.0235(8) Uani 1 1 d . . . . .
H41 H 0.334028 0.394552 0.325081 0.028 Uiso 1 1 calc R . . . .
C42 C 0.2322(2) 0.4351(2) 0.33130(12) 0.0258(8) Uani 1 1 d . . . . .
C43 C 0.1961(2) 0.4954(2) 0.33920(11) 0.0235(8) Uani 1 1 d . . . . .
H43 H 0.144047 0.496085 0.338336 0.028 Uiso 1 1 calc R . . . .
C44 C 0.2333(2) 0.55547(19) 0.34843(10) 0.0190(7) Uani 1 1 d . . . . .
C45 C 0.1913(2) 0.62321(19) 0.35169(10) 0.0200(7) Uani 1 1 d . . . . .
H45 H 0.218587 0.652504 0.369315 0.024 Uiso 1 1 calc R . . . .
C46 C 0.1910(2) 0.6614(2) 0.31551(10) 0.0205(7) Uani 1 1 d . . . . .
C47 C 0.2196(2) 0.6334(2) 0.28373(11) 0.0243(8) Uani 1 1 d . . . . .
H47 H 0.237747 0.587716 0.283785 0.029 Uiso 1 1 calc R . . . .
C48 C 0.2216(2) 0.6717(2) 0.25202(11) 0.0272(9) Uani 1 1 d . . . . .
H48 H 0.242924 0.652667 0.230862 0.033 Uiso 1 1 calc R . . . .
C49 C 0.1929(3) 0.7370(2) 0.25119(12) 0.0314(9) Uani 1 1 d . . . . .
H49 H 0.194189 0.762887 0.229479 0.038 Uiso 1 1 calc R . . . .
C50 C 0.1624(3) 0.7646(2) 0.28197(12) 0.0315(9) Uani 1 1 d . . . . .
H50 H 0.141328 0.809151 0.281265 0.038 Uiso 1 1 calc R . . . .
C51 C 0.1622(2) 0.7275(2) 0.31404(11) 0.0269(8) Uani 1 1 d . . . . .
H51 H 0.142266 0.747565 0.335239 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1135(2) 0.6148(2) 0.36611(11) 0.0216(8) Uani 1 1 d . . . . .
C53 C 0.0992(2) 0.6216(3) 0.40272(12) 0.0307(9) Uani 1 1 d . . . . .
H53 H 0.138250 0.631136 0.418934 0.037 Uiso 1 1 calc R . . . .
C54 C 0.0280(3) 0.6147(3) 0.41594(13) 0.0401(11) Uani 1 1 d . . . . .
H54 H 0.018849 0.619608 0.441048 0.048 Uiso 1 1 calc R . . . .
C55 C -0.0292(3) 0.6007(3) 0.39261(13) 0.0342(10) Uani 1 1 d . . . . .
H55 H -0.077770 0.596610 0.401556 0.041 Uiso 1 1 calc R . . . .
C56 C -0.0151(2) 0.5927(2) 0.35600(12) 0.0266(8) Uani 1 1 d . . . . .
H56 H -0.054015 0.582095 0.339906 0.032 Uiso 1 1 calc R . . . .
C57 C 0.0555(2) 0.6001(2) 0.34293(11) 0.0236(8) Uani 1 1 d . . . . .
H57 H 0.064505 0.595182 0.317810 0.028 Uiso 1 1 calc R . . . .
C58 C 0.1907(3) 0.3696(2) 0.32352(15) 0.0355(10) Uani 1 1 d . . . . .
H58A H 0.203324 0.334918 0.341633 0.053 Uiso 1 1 calc GR . . . .
H58B H 0.203880 0.352708 0.299459 0.053 Uiso 1 1 calc GR . . . .
H58C H 0.137892 0.378663 0.324409 0.053 Uiso 1 1 calc GR . . . .
C59 C 0.4321(2) 0.49275(19) 0.34001(10) 0.0204(7) Uani 1 1 d . . . . .
H59 H 0.449062 0.514530 0.362981 0.024 Uiso 1 1 calc R . . . .
C60 C 0.4642(2) 0.4203(2) 0.33976(12) 0.0243(8) Uani 1 1 d . . . . .
C61 C 0.4912(3) 0.3897(2) 0.30856(13) 0.0353(10) Uani 1 1 d . . . . .
H61 H 0.489980 0.413861 0.286303 0.042 Uiso 1 1 calc R . . . .
C62 C 0.5201(3) 0.3232(3) 0.30992(17) 0.0458(13) Uani 1 1 d . . . . .
H62 H 0.538163 0.302301 0.288535 0.055 Uiso 1 1 calc R . . . .
C63 C 0.5225(3) 0.2879(2) 0.34232(17) 0.0425(12) Uani 1 1 d . . . . .
H63 H 0.542123 0.242760 0.343176 0.051 Uiso 1 1 calc R . . . .
C64 C 0.4962(3) 0.3184(3) 0.37341(15) 0.0379(11) Uani 1 1 d . . . . .
H64 H 0.497650 0.294206 0.395676 0.045 Uiso 1 1 calc R . . . .
C65 C 0.4676(2) 0.3844(2) 0.37210(13) 0.0300(9) Uani 1 1 d . . . . .
H65 H 0.450183 0.405216 0.393623 0.036 Uiso 1 1 calc R . . . .
C66 C 0.4614(2) 0.5373(2) 0.30962(11) 0.0239(8) Uani 1 1 d . . . . .
C67 C 0.5309(3) 0.5658(2) 0.31405(13) 0.0324(10) Uani 1 1 d . . . . .
H67 H 0.557940 0.556401 0.335397 0.039 Uiso 1 1 calc R . . . .
C68 C 0.5610(3) 0.6076(3) 0.28769(14) 0.0415(12) Uani 1 1 d . . . . .
H68 H 0.608345 0.626825 0.291012 0.050 Uiso 1 1 calc R . . . .
C69 C 0.5224(3) 0.6212(3) 0.25699(15) 0.0477(14) Uani 1 1 d . . . . .
H69 H 0.542784 0.650523 0.239128 0.057 Uiso 1 1 calc R . . . .
C70 C 0.4533(4) 0.5924(3) 0.25161(14) 0.0472(13) Uani 1 1 d . . . . .
H70 H 0.427000 0.601687 0.230033 0.057 Uiso 1 1 calc R . . . .
C71 C 0.4229(3) 0.5498(2) 0.27793(12) 0.0339(10) Uani 1 1 d . . . . .
H71 H 0.376184 0.529530 0.274214 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 0.36436(9) 0.94454(7) 0.52532(5) 0.0612(4) Uani 1 1 d . . . . .
Cl4 Cl 0.31990(12) 1.06068(12) 0.56810(7) 0.0887(7) Uani 1 1 d . . . . .
Cl5 Cl 0.45820(10) 1.06253(9) 0.53114(6) 0.0736(5) Uani 1 1 d . . . . .
C72 C 0.3670(4) 1.0346(3) 0.5297(2) 0.0599(16) Uani 1 1 d . . . . .
H72 H 0.342777 1.055392 0.508054 0.072 Uiso 1 1 calc R . . . .
Cl6 Cl 0.69045(13) 0.96290(17) 0.31021(12) 0.1325(13) Uani 1 1 d . . . . .
Cl7 Cl 0.82604(12) 0.92628(12) 0.34292(6) 0.0841(6) Uani 1 1 d . . . . .
Cl8 Cl 0.8200(2) 0.94439(17) 0.26591(7) 0.1164(9) Uani 1 1 d . . . . .
C73 C 0.7853(5) 0.9713(4) 0.3076(2) 0.074(2) Uani 1 1 d . . . . .
H73 H 0.797581 1.020949 0.310595 0.089 Uiso 1 1 calc R . . . .
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
6 10 -4 0.0348
-11 0 -6 0.0171
9 -6 9 0.0429
10 4 9 0.0374
9 -1 -14 0.0361
6 -3 -20 0.0358
-7 -5 -16 0.0456
-5 4 21 0.0151
0 0 24 0.0297
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 93.44(3) . . ?
Cl2 Pt1 Cl1 179.52(4) . . ?
Cl2 Pt1 S1 86.88(3) . . ?
C3 Pt1 Cl1 89.67(11) . . ?
C3 Pt1 Cl2 89.97(11) . . ?
C3 Pt1 S1 172.09(11) . . ?
C1 S1 Pt1 110.04(16) . . ?
C1 S1 C2 99.6(3) . . ?
C2 S1 Pt1 113.37(16) . . ?
C3 N1 C4 110.4(3) . . ?
C3 N1 C6 125.0(3) . . ?
C4 N1 C6 124.3(3) . . ?
C3 N2 C5 110.4(3) . . ?
C3 N2 C39 124.4(3) . . ?
C5 N2 C39 125.2(3) . . ?
N1 C3 Pt1 126.7(3) . . ?
N2 C3 Pt1 128.6(3) . . ?
N2 C3 N1 104.5(3) . . ?
C5 C4 N1 107.5(3) . . ?
C4 C5 N2 107.2(3) . . ?
C7 C6 N1 119.8(3) . . ?
C7 C6 C11 120.9(3) . . ?
C11 C6 N1 119.3(3) . . ?
C6 C7 C26 120.0(3) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C26 121.3(3) . . ?
C7 C8 C9 121.9(4) . . ?
C8 C9 C25 121.1(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 C25 120.9(4) . . ?
C11 C10 C9 122.3(4) . . ?
C6 C11 C12 121.7(3) . . ?
C10 C11 C6 118.1(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C19 112.5(3) . . ?
C13 C12 C11 111.1(3) . . ?
C13 C12 C19 112.7(3) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 C18 117.8(4) . . ?
C18 C13 C12 122.8(4) . . ?
C15 C14 C13 121.2(5) . . ?
C16 C15 C14 120.6(4) . . ?
C17 C16 C15 119.0(5) . . ?
C16 C17 C18 120.5(5) . . ?
C17 C18 C13 121.0(4) . . ?
C20 C19 C12 122.1(4) . . ?
C20 C19 C24 119.4(4) . . ?
C24 C19 C12 118.4(4) . . ?
C19 C20 C21 120.9(5) . . ?
C22 C21 C20 119.4(5) . . ?
C21 C22 C23 120.9(5) . . ?
C24 C23 C22 118.8(6) . . ?
C19 C24 C23 120.5(5) . . ?
C27 C26 C7 112.3(3) . . ?
C33 C26 C7 110.3(3) . . ?
C33 C26 C27 113.2(3) . . ?
C28 C27 C26 124.0(4) . . ?
C28 C27 C32 117.7(4) . . ?
C32 C27 C26 118.3(4) . . ?
C27 C28 C29 120.5(4) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C31 120.0(4) . . ?
C30 C31 C32 119.3(5) . . ?
C31 C32 C27 122.1(4) . . ?
C34 C33 C26 122.7(4) . . ?
C34 C33 C38 119.0(4) . . ?
C38 C33 C26 118.2(4) . . ?
C35 C34 C33 120.3(5) . . ?
C34 C35 C36 120.6(5) . . ?
C37 C36 C35 119.9(4) . . ?
C36 C37 C38 119.9(4) . . ?
C33 C38 C37 120.2(4) . . ?
C40 C39 N2 119.6(3) . . ?
C40 C39 C44 120.8(4) . . ?
C44 C39 N2 119.5(3) . . ?
C39 C40 C59 120.7(3) . . ?
C41 C40 C39 118.6(4) . . ?
C41 C40 C59 120.7(3) . . ?
C40 C41 C42 121.7(4) . . ?
C41 C42 C58 120.2(4) . . ?
C43 C42 C41 118.4(4) . . ?
C43 C42 C58 121.4(4) . . ?
C42 C43 C44 122.3(4) . . ?
C39 C44 C45 121.8(3) . . ?
C43 C44 C39 118.0(4) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 110.6(3) . . ?
C52 C45 C44 113.6(3) . . ?
C52 C45 C46 110.7(3) . . ?
C47 C46 C45 123.0(4) . . ?
C51 C46 C45 119.0(3) . . ?
C51 C46 C47 118.0(4) . . ?
C48 C47 C46 120.7(4) . . ?
C49 C48 C47 120.3(4) . . ?
C48 C49 C50 119.8(4) . . ?
C49 C50 C51 120.2(4) . . ?
C50 C51 C46 120.9(4) . . ?
C53 C52 C45 120.5(4) . . ?
C53 C52 C57 118.6(4) . . ?
C57 C52 C45 120.9(4) . . ?
C52 C53 C54 120.6(4) . . ?
C55 C54 C53 120.2(4) . . ?
C54 C55 C56 119.5(4) . . ?
C57 C56 C55 120.1(4) . . ?
C56 C57 C52 120.9(4) . . ?
C60 C59 C40 112.8(3) . . ?
C66 C59 C40 112.0(3) . . ?
C66 C59 C60 112.9(3) . . ?
C61 C60 C59 122.5(4) . . ?
C65 C60 C59 118.6(4) . . ?
C65 C60 C61 118.9(4) . . ?
C60 C61 C62 120.1(5) . . ?
C63 C62 C61 120.3(5) . . ?
C64 C63 C62 119.8(4) . . ?
C63 C64 C65 120.0(5) . . ?
C64 C65 C60 121.0(5) . . ?
C67 C66 C59 117.4(4) . . ?
C71 C66 C59 123.3(4) . . ?
C71 C66 C67 119.3(4) . . ?
C68 C67 C66 120.8(5) . . ?
C69 C68 C67 119.8(5) . . ?
C68 C69 C70 120.5(5) . . ?
C71 C70 C69 120.0(5) . . ?
C66 C71 C70 119.6(5) . . ?
Cl4 C72 Cl3 110.6(4) . . ?
Cl4 C72 Cl5 110.7(4) . . ?
Cl5 C72 Cl3 109.7(4) . . ?
Cl6 C73 Cl7 109.6(5) . . ?
Cl6 C73 Cl8 112.4(5) . . ?
Cl7 C73 Cl8 110.9(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 2.3113(9) . ?
Pt1 Cl2 2.3096(9) . ?
Pt1 S1 2.3353(9) . ?
Pt1 C3 1.988(4) . ?
S1 C1 1.796(5) . ?
S1 C2 1.799(5) . ?
N1 C3 1.368(5) . ?
N1 C4 1.384(5) . ?
N1 C6 1.451(5) . ?
N2 C3 1.363(5) . ?
N2 C5 1.391(5) . ?
N2 C39 1.446(5) . ?
C4 C5 1.331(6) . ?
C6 C7 1.403(5) . ?
C6 C11 1.409(6) . ?
C7 C8 1.386(6) . ?
C7 C26 1.531(5) . ?
C8 C9 1.400(6) . ?
C9 C10 1.391(6) . ?
C9 C25 1.504(6) . ?
C10 C11 1.388(6) . ?
C11 C12 1.524(5) . ?
C12 C13 1.521(6) . ?
C12 C19 1.535(5) . ?
C13 C14 1.393(6) . ?
C13 C18 1.397(6) . ?
C14 C15 1.392(7) . ?
C15 C16 1.386(8) . ?
C16 C17 1.385(8) . ?
C17 C18 1.395(7) . ?
C19 C20 1.385(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.393(7) . ?
C21 C22 1.368(10) . ?
C22 C23 1.407(9) . ?
C23 C24 1.394(7) . ?
C26 C27 1.524(5) . ?
C26 C33 1.520(5) . ?
C27 C28 1.384(6) . ?
C27 C32 1.390(6) . ?
C28 C29 1.399(6) . ?
C29 C30 1.375(8) . ?
C30 C31 1.378(7) . ?
C31 C32 1.382(6) . ?
C33 C34 1.392(6) . ?
C33 C38 1.397(6) . ?
C34 C35 1.378(7) . ?
C35 C36 1.389(8) . ?
C36 C37 1.375(8) . ?
C37 C38 1.400(7) . ?
C39 C40 1.401(5) . ?
C39 C44 1.405(5) . ?
C40 C41 1.391(6) . ?
C40 C59 1.530(5) . ?
C41 C42 1.393(6) . ?
C42 C43 1.380(6) . ?
C42 C58 1.513(6) . ?
C43 C44 1.397(6) . ?
C44 C45 1.531(5) . ?
C45 C46 1.533(5) . ?
C45 C52 1.526(5) . ?
C46 C47 1.399(6) . ?
C46 C51 1.393(6) . ?
C47 C48 1.393(6) . ?
C48 C49 1.377(7) . ?
C49 C50 1.379(7) . ?
C50 C51 1.391(6) . ?
C52 C53 1.387(6) . ?
C52 C57 1.393(6) . ?
C53 C54 1.395(6) . ?
C54 C55 1.383(7) . ?
C55 C56 1.389(7) . ?
C56 C57 1.385(6) . ?
C59 C60 1.529(5) . ?
C59 C66 1.519(5) . ?
C60 C61 1.391(6) . ?
C60 C65 1.390(6) . ?
C61 C62 1.400(7) . ?
C62 C63 1.385(9) . ?
C63 C64 1.382(8) . ?
C64 C65 1.389(7) . ?
C66 C67 1.394(6) . ?
C66 C71 1.390(7) . ?
C67 C68 1.386(7) . ?
C68 C69 1.363(9) . ?
C69 C70 1.396(9) . ?
C70 C71 1.396(7) . ?
Cl3 C72 1.764(6) . ?
Cl4 C72 1.739(8) . ?
Cl5 C72 1.753(7) . ?
Cl6 C73 1.742(9) . ?
Cl7 C73 1.743(8) . ?
Cl8 C73 1.749(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
6.4885 10.3967 -3.8396 0.2372 0.6730 0.7006
-11.4167 0.1590 -6.4323 0.0936 0.2623 -0.9604
9.2940 -6.0576 9.4733 -0.2403 -0.6783 0.6944
10.1930 4.1644 9.3799 -0.2392 0.0857 0.9672
9.3748 -1.3707 -14.4714 0.7336 -0.2585 0.6285
5.8172 -3.3256 -19.9723 0.9091 -0.3209 0.2657
-7.2475 -5.1377 -16.3368 0.5692 -0.2021 -0.7970
-5.2036 3.5703 20.5102 -0.9224 0.3257 -0.2078
0.0000 0.0000 24.0001 -0.9824 -0.0630 0.1650
