#------------------------------------------------------------------------------
#$Date: 2021-12-16 10:28:28 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565783.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_1565783
loop_
_publ_author_name
'Belveren, Samet'
'Poyraz, Samet'
'Pask, Christopher M.'
'Ülger, Mahmut'
'Sansano, José M.'
'Ali Döndaş, H.'
_publ_section_title
;
 Synthesis and biological evaluation of platinum complexes of highly
 functionalized aroylaminocarbo-N-thioyl prolinate containing
 tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione moieties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119154
_journal_paper_doi               10.1016/j.ica.2019.119154
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C62 H62 N4 O14 Pt S2'
_chemical_formula_sum            'C62 H62 N4 O14 Pt S2'
_chemical_formula_weight         1346.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                91.1570(10)
_cell_angle_beta                 105.0220(10)
_cell_angle_gamma                90.4890(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3323(2)
_cell_length_b                   14.3931(2)
_cell_length_c                   15.4532(2)
_cell_measurement_reflns_used    21081
_cell_measurement_temperature    121(1)
_cell_measurement_theta_max      30.2710
_cell_measurement_theta_min      3.2740
_cell_volume                     3077.90(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      121(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -7.00  82.00   1.00   30.00    --   13.11  37.00 -60.00   89
  2  ω    -54.00   0.00   1.00   30.00    --   13.11 -57.00-180.00   54
  3  ω    -12.00  19.00   1.00   30.00    --   13.11 -57.00  30.00   31
  4  ω    -55.00  15.00   1.00   30.00    --   13.11 -57.00 -60.00   70
  5  ω    -47.00 -19.00   1.00   30.00    --   13.11 -57.00 150.00   28
  6  ω     16.00  43.00   1.00   30.00    --   13.11  37.00   0.00   27
  7  ω     44.00  71.00   1.00   30.00    --   13.11  57.00-150.00   27
  8  ω    -34.00   7.00   1.00   30.00    --  -13.89  37.00-180.00   41
  9  ω    -82.00   8.00   1.00   30.00    --  -13.89 -62.00  14.28   90
 10  ω     21.00  46.00   1.00   30.00    --  -13.89  37.00-150.00   25
 11  ω    -35.00  11.00   1.00   30.00    --  -13.89 -57.00  90.00   46
 12  ω    -66.00 -38.00   1.00   30.00    --  -13.89 -57.00-120.00   28
 13  ω    -33.00  12.00   1.00   30.00    --  -13.89 -63.00-124.55   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228199000
_diffrn_orient_matrix_UB_12      -0.0429874000
_diffrn_orient_matrix_UB_13      -0.0032728000
_diffrn_orient_matrix_UB_21      -0.0411642000
_diffrn_orient_matrix_UB_22      -0.0240961000
_diffrn_orient_matrix_UB_23      0.0059988000
_diffrn_orient_matrix_UB_31      -0.0202706000
_diffrn_orient_matrix_UB_32      -0.0012377000
_diffrn_orient_matrix_UB_33      -0.0470430000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54186
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.133
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_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     774
_refine_ls_number_reflns         17532
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0358
_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)+(0.0247P)²+2.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14666
_reflns_number_total             17532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-119154.cif
_cod_data_source_block           sk8_pt
_cod_database_code               1565783
_chemical_oxdiff_formula         'C124 H124 N8 O28 Pt2 S4'
_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   0.869
_shelx_estimated_absorpt_t_min   0.699
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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. Restrained distances
 C3A-C2 = C3B-C2 = C4A-C3A = C4B-C3B = C5-C4A = C5-C4B
 1.39 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C2, C7, C6, C5, C4B, C4A, C3A, C3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H5A(0.6) H5B(0.4) C4A(0.6) H4A(0.6) C3A(0.6) H3A(0.6) C4B(0.4)
 H4B(0.4) C3B(0.4) H3B(0.4)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C42(H42), C43(H43)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C15(H15A,H15B), C41(H41A,H41B), C46(H46A,H46B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5A), C5(H5B), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C26(H26), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57),
 C59(H59), C60(H60), C4A(H4A), C3A(H3A), C4B(H4B), C3B(H3B)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C)
;
_olex2_date_sample_data_collection 2017-08-31
_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 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.930
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.81998(2) 0.62281(2) 0.48892(2) 0.02248(3) Uani 1 1 d . . . . .
S1 S 0.78189(5) 0.74283(5) 0.56476(4) 0.02472(14) Uani 1 1 d . . . . .
O1 O 0.86938(15) 0.54602(13) 0.59827(12) 0.0304(4) Uani 1 1 d . . . . .
N1 N 0.85207(16) 0.64008(16) 0.71945(14) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.87675(19) 0.56426(19) 0.68014(17) 0.0240(5) Uani 1 1 d . . . . .
S2 S 0.76873(6) 0.70086(5) 0.36220(4) 0.02778(15) Uani 1 1 d . . . . .
O2 O 0.89710(16) 0.68074(15) 0.94292(13) 0.0359(5) Uani 1 1 d . . . . .
N2 N 0.78477(16) 0.78006(15) 0.73127(14) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.9164(2) 0.4865(2) 0.73989(18) 0.0305(6) Uani 1 1 d D U . . .
O3 O 0.95730(14) 0.78347(14) 0.86394(13) 0.0304(4) Uani 1 1 d . . . . .
N3 N 0.74701(15) 0.52532(14) 0.27816(14) 0.0202(4) Uani 1 1 d . . . . .
O4 O 0.78123(19) 1.05113(15) 0.84027(16) 0.0451(6) Uani 1 1 d . . . . .
N4 N 0.65662(15) 0.64393(14) 0.20878(13) 0.0194(4) Uani 1 1 d . . . . .
O5 O 0.64399(18) 1.05235(15) 0.72911(16) 0.0445(6) Uani 1 1 d . . . . .
C5 C 0.9780(4) 0.3339(3) 0.8452(2) 0.0848(18) Uani 1 1 d D U . . .
H5A H 0.9864 0.2777 0.8746 0.102 Uiso 0.6 1 calc R . P A 2
H5B H 1.0148 0.2904 0.8825 0.102 Uiso 0.4 1 calc R . P B 3
O6 O 0.65761(16) 0.96597(17) 0.54509(14) 0.0411(5) Uani 1 1 d . . . . .
C6 C 0.9438(3) 0.4097(3) 0.8810(2) 0.0474(9) Uani 1 1 d . U . . .
H6 H 0.9406 0.4096 0.9403 0.057 Uiso 1 1 calc R . . . .
O7 O 0.9593(2) 1.1077(2) 0.54506(17) 0.0623(8) Uani 1 1 d . . . . .
C7 C 0.9139(2) 0.4865(2) 0.82948(19) 0.0321(7) Uani 1 1 d . U . . .
H7 H 0.8920 0.5385 0.8547 0.038 Uiso 1 1 calc R . . . .
O8 O 0.85044(15) 0.50905(13) 0.42241(12) 0.0295(4) Uani 1 1 d . . . . .
C8 C 0.81044(19) 0.71551(18) 0.67696(17) 0.0224(5) Uani 1 1 d . . . . .
O9 O 0.64729(15) 0.44164(14) 0.06727(13) 0.0337(5) Uani 1 1 d . . . . .
C9 C 0.7857(2) 0.76044(19) 0.82553(18) 0.0265(6) Uani 1 1 d . . . . .
O10 O 0.74461(15) 0.56678(13) 0.08595(13) 0.0309(4) Uani 1 1 d . . . . .
C10 C 0.7619(2) 0.8569(2) 0.85978(18) 0.0295(6) Uani 1 1 d . . . . .
H10A H 0.7263 0.8500 0.9048 0.035 Uiso 1 1 calc R . . . .
H10B H 0.8208 0.8920 0.8861 0.035 Uiso 1 1 calc R . . . .
O11 O 0.53359(15) 0.84348(14) 0.01352(13) 0.0328(5) Uani 1 1 d . . . . .
C11 C 0.7013(2) 0.90581(19) 0.77886(19) 0.0283(6) Uani 1 1 d . . . . .
H11 H 0.6329 0.8902 0.7716 0.034 Uiso 1 1 calc R . . . .
O12 O 0.41074(15) 0.84606(15) 0.07813(13) 0.0360(5) Uani 1 1 d . . . . .
C12 C 0.7339(2) 0.86604(18) 0.69630(17) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.6763 0.8491 0.6485 0.028 Uiso 1 1 calc R . . . .
O13 O 0.60249(14) 0.92380(13) 0.22725(14) 0.0305(4) Uani 1 1 d . . . . .
C13 C 0.8851(2) 0.73418(19) 0.88225(18) 0.0277(6) Uani 1 1 d . . . . .
O14 O 0.87974(15) 1.01262(14) 0.13083(14) 0.0328(5) Uani 1 1 d . . . . .
C14 C 1.0524(2) 0.7640(3) 0.9199(2) 0.0457(9) Uani 1 1 d . . . . .
H14A H 1.0700 0.7020 0.9072 0.069 Uiso 1 1 calc GR . . . .
H14B H 1.0519 0.7696 0.9818 0.069 Uiso 1 1 calc GR . . . .
H14C H 1.0984 0.8075 0.9079 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.7127(2) 0.6841(2) 0.83240(19) 0.0293(6) Uani 1 1 d . . . . .
H15A H 0.7335 0.6258 0.8115 0.035 Uiso 1 1 calc R . . . .
H15B H 0.7142 0.6774 0.8951 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6099(2) 0.70022(19) 0.78073(19) 0.0282(6) Uani 1 1 d . . . . .
C17 C 0.5779(2) 0.6776(2) 0.6896(2) 0.0367(7) Uani 1 1 d . . . . .
H17 H 0.6205 0.6513 0.6602 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4833(3) 0.6939(3) 0.6423(2) 0.0473(9) Uani 1 1 d . . . . .
H18 H 0.4637 0.6805 0.5810 0.057 Uiso 1 1 calc R . . . .
C19 C 0.4178(2) 0.7301(2) 0.6859(2) 0.0433(8) Uani 1 1 d . . . . .
H19 H 0.3541 0.7401 0.6545 0.052 Uiso 1 1 calc R . . . .
C20 C 0.4484(2) 0.7511(2) 0.7761(2) 0.0380(7) Uani 1 1 d . . . . .
H20 H 0.4049 0.7750 0.8059 0.046 Uiso 1 1 calc R . . . .
C21 C 0.5429(2) 0.7370(2) 0.8229(2) 0.0324(7) Uani 1 1 d . . . . .
H21 H 0.5624 0.7524 0.8837 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7153(2) 1.0110(2) 0.7884(2) 0.0339(7) Uani 1 1 d . . . . .
C23 C 0.6536(4) 1.1524(2) 0.7239(3) 0.0633(12) Uani 1 1 d . . . . .
H23A H 0.5970 1.1761 0.6831 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.7094 1.1668 0.7029 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.6609 1.1804 0.7822 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.7959(2) 0.93187(18) 0.65940(17) 0.0235(5) Uani 1 1 d . . . . .
C25 C 0.7549(2) 0.9812(2) 0.58211(19) 0.0308(6) Uani 1 1 d . . . . .
C26 C 0.8114(2) 1.0400(2) 0.5464(2) 0.0410(8) Uani 1 1 d . . . . .
H26 H 0.7837 1.0727 0.4949 0.049 Uiso 1 1 calc R . . . .
C27 C 0.9099(2) 1.0503(2) 0.5875(2) 0.0386(8) Uani 1 1 d . . . . .
C28 C 0.9518(2) 1.0030(2) 0.66387(19) 0.0293(6) Uani 1 1 d . . . . .
H28 H 1.0173 1.0100 0.6916 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8937(2) 0.94428(19) 0.69853(18) 0.0255(6) Uani 1 1 d . . . . .
H29 H 0.9218 0.9120 0.7501 0.031 Uiso 1 1 calc R . . . .
C30 C 0.6168(3) 0.9964(4) 0.4563(3) 0.0731(14) Uani 1 1 d . . . . .
H30A H 0.6554 0.9748 0.4178 0.110 Uiso 1 1 calc GR . . . .
H30B H 0.6153 1.0631 0.4564 0.110 Uiso 1 1 calc GR . . . .
H30C H 0.5523 0.9719 0.4349 0.110 Uiso 1 1 calc GR . . . .
C31 C 1.0610(3) 1.1162(3) 0.5823(3) 0.0691(14) Uani 1 1 d . . . . .
H31A H 1.0882 1.1562 0.5459 0.104 Uiso 1 1 calc GR . . . .
H31B H 1.0896 1.0560 0.5842 0.104 Uiso 1 1 calc GR . . . .
H31C H 1.0738 1.1422 0.6420 0.104 Uiso 1 1 calc GR . . . .
C32 C 0.81054(19) 0.48208(17) 0.34264(17) 0.0207(5) Uani 1 1 d . . . . .
C33 C 0.83665(19) 0.38599(18) 0.32031(17) 0.0216(5) Uani 1 1 d . . . . .
C34 C 0.9123(2) 0.3409(2) 0.3792(2) 0.0319(6) Uani 1 1 d . . . . .
H34 H 0.9478 0.3715 0.4310 0.038 Uiso 1 1 calc R . . . .
C35 C 0.9347(2) 0.2503(2) 0.3602(2) 0.0404(8) Uani 1 1 d . . . . .
H35 H 0.9861 0.2209 0.3988 0.048 Uiso 1 1 calc R . . . .
C36 C 0.8814(2) 0.2038(2) 0.2850(2) 0.0370(7) Uani 1 1 d . . . . .
H36 H 0.8956 0.1426 0.2734 0.044 Uiso 1 1 calc R . . . .
C37 C 0.8066(2) 0.2480(2) 0.2265(2) 0.0316(6) Uani 1 1 d . . . . .
H37 H 0.7708 0.2164 0.1754 0.038 Uiso 1 1 calc R . . . .
C38 C 0.7843(2) 0.33907(19) 0.24312(18) 0.0263(6) Uani 1 1 d . . . . .
H38 H 0.7346 0.3687 0.2028 0.032 Uiso 1 1 calc R . . . .
C39 C 0.72307(18) 0.61546(17) 0.28121(16) 0.0201(5) Uani 1 1 d . . . . .
C40 C 0.60201(19) 0.57846(18) 0.13809(17) 0.0226(5) Uani 1 1 d . . . . .
C41 C 0.5467(2) 0.64688(19) 0.06805(18) 0.0275(6) Uani 1 1 d . . . . .
H41A H 0.5861 0.6666 0.0291 0.033 Uiso 1 1 calc R . . . .
H41B H 0.4874 0.6186 0.0317 0.033 Uiso 1 1 calc R . . . .
C42 C 0.52504(19) 0.72901(18) 0.12386(17) 0.0237(5) Uani 1 1 d . . . . .
H42 H 0.4729 0.7110 0.1507 0.028 Uiso 1 1 calc R . . . .
C43 C 0.62017(19) 0.74060(17) 0.19918(17) 0.0204(5) Uani 1 1 d . . . . .
H43 H 0.6044 0.7601 0.2548 0.025 Uiso 1 1 calc R . . . .
C44 C 0.6673(2) 0.52048(19) 0.09513(17) 0.0254(6) Uani 1 1 d . . . . .
C45 C 0.8117(3) 0.5134(2) 0.0484(2) 0.0433(8) Uani 1 1 d . . . . .
H45A H 0.7767 0.4824 -0.0061 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.8429 0.4681 0.0906 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.8594 0.5546 0.0360 0.065 Uiso 1 1 calc GR . . . .
C46 C 0.5359(2) 0.51044(19) 0.1727(2) 0.0291(6) Uani 1 1 d . . . . .
H46A H 0.4906 0.4820 0.1210 0.035 Uiso 1 1 calc R . . . .
H46B H 0.5760 0.4613 0.2039 0.035 Uiso 1 1 calc R . . . .
C47 C 0.4789(2) 0.54957(19) 0.2339(2) 0.0320(7) Uani 1 1 d . . . . .
C48 C 0.3819(2) 0.5721(2) 0.2018(3) 0.0457(9) Uani 1 1 d . . . . .
H48 H 0.3525 0.5664 0.1407 0.055 Uiso 1 1 calc R . . . .
C49 C 0.3288(3) 0.6029(3) 0.2596(4) 0.0617(12) Uani 1 1 d . . . . .
H49 H 0.2642 0.6178 0.2372 0.074 Uiso 1 1 calc R . . . .
C50 C 0.3715(4) 0.6116(3) 0.3500(4) 0.0689(13) Uani 1 1 d . . . . .
H50 H 0.3357 0.6318 0.3889 0.083 Uiso 1 1 calc R . . . .
C51 C 0.4678(3) 0.5900(3) 0.3828(3) 0.0611(11) Uani 1 1 d . . . . .
H51 H 0.4971 0.5967 0.4438 0.073 Uiso 1 1 calc R . . . .
C52 C 0.5205(3) 0.5588(2) 0.3253(2) 0.0436(8) Uani 1 1 d . . . . .
H52 H 0.5850 0.5436 0.3482 0.052 Uiso 1 1 calc R . . . .
C53 C 0.4939(2) 0.81267(19) 0.06638(17) 0.0250(6) Uani 1 1 d . . . . .
C54 C 0.3703(3) 0.9219(3) 0.0206(2) 0.0471(9) Uani 1 1 d . . . . .
H54A H 0.3657 0.9044 -0.0407 0.071 Uiso 1 1 calc GR . . . .
H54B H 0.4114 0.9759 0.0369 0.071 Uiso 1 1 calc GR . . . .
H54C H 0.3072 0.9356 0.0275 0.071 Uiso 1 1 calc GR . . . .
C55 C 0.69337(18) 0.80883(17) 0.18036(17) 0.0206(5) Uani 1 1 d . . . . .
C56 C 0.6815(2) 0.90361(18) 0.19663(18) 0.0240(5) Uani 1 1 d . . . . .
C57 C 0.7454(2) 0.96973(19) 0.18098(18) 0.0263(6) Uani 1 1 d . . . . .
H57 H 0.7381 1.0322 0.1941 0.032 Uiso 1 1 calc R . . . .
C58 C 0.8207(2) 0.94196(19) 0.14552(17) 0.0244(6) Uani 1 1 d . . . . .
C59 C 0.8333(2) 0.8492(2) 0.12722(19) 0.0298(6) Uani 1 1 d . . . . .
H59 H 0.8834 0.8309 0.1030 0.036 Uiso 1 1 calc R . . . .
C60 C 0.7693(2) 0.78362(19) 0.14587(19) 0.0282(6) Uani 1 1 d . . . . .
H60 H 0.7782 0.7210 0.1347 0.034 Uiso 1 1 calc R . . . .
C61 C 0.5768(2) 1.0196(2) 0.2298(2) 0.0370(7) Uani 1 1 d . . . . .
H61A H 0.5631 1.0438 0.1704 0.056 Uiso 1 1 calc GR . . . .
H61B H 0.6294 1.0543 0.2683 0.056 Uiso 1 1 calc GR . . . .
H61C H 0.5206 1.0250 0.2523 0.056 Uiso 1 1 calc GR . . . .
C62 C 0.9557(3) 0.9862(3) 0.0916(2) 0.0467(9) Uani 1 1 d . . . . .
H62A H 0.9286 0.9582 0.0335 0.070 Uiso 1 1 calc GR . . . .
H62B H 0.9965 0.9424 0.1292 0.070 Uiso 1 1 calc GR . . . .
H62C H 0.9932 1.0402 0.0858 0.070 Uiso 1 1 calc GR . . . .
C4A C 1.0004(8) 0.3435(7) 0.7615(4) 0.062(3) Uani 0.6 1 d D U P C 2
H4A H 1.0387 0.2995 0.7430 0.075 Uiso 0.6 1 calc R . P C 2
C3A C 0.9663(7) 0.4171(6) 0.7073(7) 0.041(2) Uani 0.6 1 d D U P C 2
H3A H 0.9763 0.4204 0.6504 0.049 Uiso 0.6 1 calc R . P C 2
C4B C 0.9574(14) 0.3219(10) 0.7517(6) 0.075(6) Uani 0.4 1 d D U P C 3
H4B H 0.9602 0.2639 0.7250 0.090 Uiso 0.4 1 calc R . P C 3
C3B C 0.9327(11) 0.4010(7) 0.7012(9) 0.044(4) Uani 0.4 1 d D U P C 3
H3B H 0.9267 0.3972 0.6398 0.052 Uiso 0.4 1 calc R . P C 3
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
17 7 4 0.0400
-3 8 20 0.0736
-7 -9 -15 0.0290
-6 -2 22 0.0526
3 -20 -3 0.0644
6 -6 -21 0.0405
0 18 -10 0.0301
-15 -7 17 0.0523
-14 6 -10 0.0450
5 -8 17 0.0722
20 -1 -1 0.0603
16 11 1 0.0271
-16 -10 -4 0.0295
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
S1 Pt1 S2 89.42(2) . .
O1 Pt1 S1 94.37(6) . .
O1 Pt1 S2 176.19(6) . .
O1 Pt1 O8 84.00(7) . .
O8 Pt1 S1 177.08(6) . .
O8 Pt1 S2 92.24(5) . .
C8 S1 Pt1 108.09(9) . .
C1 O1 Pt1 130.84(18) . .
C1 N1 C8 125.6(2) . .
O1 C1 N1 130.1(2) . .
O1 C1 C2 113.4(2) . .
N1 C1 C2 116.4(2) . .
C39 S2 Pt1 104.33(9) . .
C8 N2 C9 122.0(2) . .
C8 N2 C12 122.2(2) . .
C12 N2 C9 114.5(2) . .
C7 C2 C1 121.9(2) . .
C7 C2 C3B 117.1(6) . .
C3A C2 C1 118.3(5) . .
C3A C2 C7 119.5(5) . .
C3B C2 C1 118.8(6) . .
C13 O3 C14 114.8(2) . .
C32 N3 C39 125.1(2) . .
C39 N4 C40 122.5(2) . .
C39 N4 C43 123.2(2) . .
C40 N4 C43 113.7(2) . .
C22 O5 C23 115.7(3) . .
C6 C5 H5A 121.0 . .
C6 C5 H5B 120.2 . .
C6 C5 C4A 117.9(5) . .
C6 C5 C4B 119.7(6) . .
C4A C5 H5A 121.0 . .
C4B C5 H5B 120.2 . .
C25 O6 C30 118.1(3) . .
C5 C6 H6 119.9 . .
C5 C6 C7 120.3(3) . .
C7 C6 H6 119.9 . .
C27 O7 C31 116.8(3) . .
C2 C7 H7 119.9 . .
C6 C7 C2 120.3(3) . .
C6 C7 H7 119.9 . .
C32 O8 Pt1 128.08(17) . .
N1 C8 S1 130.9(2) . .
N1 C8 N2 114.2(2) . .
N2 C8 S1 114.85(19) . .
N2 C9 C10 101.6(2) . .
N2 C9 C13 113.0(2) . .
N2 C9 C15 112.6(2) . .
C13 C9 C10 107.4(2) . .
C13 C9 C15 108.8(2) . .
C15 C9 C10 113.3(2) . .
C44 O10 C45 115.8(2) . .
C9 C10 H10A 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.6 . .
C11 C10 C9 106.4(2) . .
C11 C10 H10A 110.5 . .
C11 C10 H10B 110.5 . .
C10 C11 H11 109.3 . .
C10 C11 C12 105.8(2) . .
C10 C11 C22 111.6(3) . .
C12 C11 H11 109.3 . .
C22 C11 H11 109.3 . .
C22 C11 C12 111.5(2) . .
C53 O12 C54 115.1(2) . .
N2 C12 C11 102.9(2) . .
N2 C12 H12 108.8 . .
N2 C12 C24 112.9(2) . .
C11 C12 H12 108.8 . .
C24 C12 C11 114.5(2) . .
C24 C12 H12 108.8 . .
C56 O13 C61 117.2(2) . .
O2 C13 O3 123.2(3) . .
O2 C13 C9 123.2(3) . .
O3 C13 C9 113.3(2) . .
C58 O14 C62 116.4(2) . .
O3 C14 H14A 109.5 . .
O3 C14 H14B 109.5 . .
O3 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C15 H15A 108.4 . .
C9 C15 H15B 108.4 . .
H15A C15 H15B 107.4 . .
C16 C15 C9 115.6(2) . .
C16 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
C17 C16 C15 121.3(3) . .
C17 C16 C21 117.7(3) . .
C21 C16 C15 121.0(3) . .
C16 C17 H17 119.5 . .
C18 C17 C16 120.9(3) . .
C18 C17 H17 119.5 . .
C17 C18 H18 119.9 . .
C17 C18 C19 120.3(3) . .
C19 C18 H18 119.9 . .
C18 C19 H19 120.4 . .
C20 C19 C18 119.1(3) . .
C20 C19 H19 120.4 . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.6(3) . .
C21 C20 H20 119.7 . .
C16 C21 H21 119.3 . .
C20 C21 C16 121.3(3) . .
C20 C21 H21 119.3 . .
O4 C22 O5 124.8(3) . .
O4 C22 C11 125.5(3) . .
O5 C22 C11 109.7(3) . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C12 119.8(2) . .
C29 C24 C12 122.2(2) . .
C29 C24 C25 117.9(2) . .
O6 C25 C24 115.9(2) . .
O6 C25 C26 123.8(3) . .
C26 C25 C24 120.4(3) . .
C25 C26 H26 120.0 . .
C25 C26 C27 120.0(3) . .
C27 C26 H26 120.0 . .
O7 C27 C26 115.1(3) . .
O7 C27 C28 124.2(3) . .
C28 C27 C26 120.6(3) . .
C27 C28 H28 120.8 . .
C27 C28 C29 118.4(3) . .
C29 C28 H28 120.8 . .
C24 C29 C28 122.7(3) . .
C24 C29 H29 118.7 . .
C28 C29 H29 118.7 . .
O6 C30 H30A 109.5 . .
O6 C30 H30B 109.5 . .
O6 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O7 C31 H31A 109.5 . .
O7 C31 H31B 109.5 . .
O7 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 C33 116.2(2) . .
O8 C32 N3 129.6(2) . .
O8 C32 C33 114.1(2) . .
C34 C33 C32 119.7(2) . .
C38 C33 C32 121.0(2) . .
C38 C33 C34 119.2(2) . .
C33 C34 H34 120.0 . .
C35 C34 C33 119.9(3) . .
C35 C34 H34 120.0 . .
C34 C35 H35 119.8 . .
C36 C35 C34 120.4(3) . .
C36 C35 H35 119.8 . .
C35 C36 H36 120.1 . .
C35 C36 C37 119.9(3) . .
C37 C36 H36 120.1 . .
C36 C37 H37 119.7 . .
C36 C37 C38 120.6(3) . .
C38 C37 H37 119.7 . .
C33 C38 H38 120.1 . .
C37 C38 C33 119.8(3) . .
C37 C38 H38 120.1 . .
N3 C39 S2 129.8(2) . .
N4 C39 S2 115.37(18) . .
N4 C39 N3 114.8(2) . .
N4 C40 C41 100.9(2) . .
N4 C40 C44 112.9(2) . .
N4 C40 C46 112.9(2) . .
C41 C40 C46 114.1(2) . .
C44 C40 C41 108.3(2) . .
C44 C40 C46 107.7(2) . .
C40 C41 H41A 110.9 . .
C40 C41 H41B 110.9 . .
H41A C41 H41B 108.9 . .
C42 C41 C40 104.4(2) . .
C42 C41 H41A 110.9 . .
C42 C41 H41B 110.9 . .
C41 C42 H42 108.9 . .
C41 C42 C43 102.7(2) . .
C43 C42 H42 108.9 . .
C53 C42 C41 111.1(2) . .
C53 C42 H42 108.9 . .
C53 C42 C43 116.1(2) . .
N4 C43 C42 102.3(2) . .
N4 C43 H43 108.8 . .
N4 C43 C55 112.6(2) . .
C42 C43 H43 108.8 . .
C55 C43 C42 115.3(2) . .
C55 C43 H43 108.8 . .
O9 C44 O10 123.4(3) . .
O9 C44 C40 122.9(3) . .
O10 C44 C40 113.6(2) . .
O10 C45 H45A 109.5 . .
O10 C45 H45B 109.5 . .
O10 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C40 C46 H46A 107.9 . .
C40 C46 H46B 107.9 . .
H46A C46 H46B 107.2 . .
C47 C46 C40 117.6(2) . .
C47 C46 H46A 107.9 . .
C47 C46 H46B 107.9 . .
C48 C47 C46 121.5(3) . .
C52 C47 C46 120.4(3) . .
C52 C47 C48 118.1(3) . .
C47 C48 H48 119.6 . .
C49 C48 C47 120.9(4) . .
C49 C48 H48 119.6 . .
C48 C49 H49 119.9 . .
C50 C49 C48 120.2(4) . .
C50 C49 H49 119.9 . .
C49 C50 H50 120.2 . .
C49 C50 C51 119.6(4) . .
C51 C50 H50 120.2 . .
C50 C51 H51 119.9 . .
C52 C51 C50 120.2(4) . .
C52 C51 H51 119.9 . .
C47 C52 H52 119.5 . .
C51 C52 C47 121.1(4) . .
C51 C52 H52 119.5 . .
O11 C53 O12 123.3(3) . .
O11 C53 C42 126.0(3) . .
O12 C53 C42 110.6(2) . .
O12 C54 H54A 109.5 . .
O12 C54 H54B 109.5 . .
O12 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C43 118.0(2) . .
C60 C55 C43 124.0(2) . .
C60 C55 C56 118.0(2) . .
O13 C56 C55 114.8(2) . .
O13 C56 C57 124.1(2) . .
C57 C56 C55 121.1(2) . .
C56 C57 H57 120.3 . .
C56 C57 C58 119.3(2) . .
C58 C57 H57 120.3 . .
O14 C58 C57 115.3(2) . .
O14 C58 C59 123.9(2) . .
C59 C58 C57 120.8(2) . .
C58 C59 H59 120.7 . .
C58 C59 C60 118.7(3) . .
C60 C59 H59 120.7 . .
C55 C60 C59 122.0(3) . .
C55 C60 H60 119.0 . .
C59 C60 H60 119.0 . .
O13 C61 H61A 109.5 . .
O13 C61 H61B 109.5 . .
O13 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O14 C62 H62A 109.5 . .
O14 C62 H62B 109.5 . .
O14 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C5 C4A H4A 119.5 . .
C3A C4A C5 121.0(9) . .
C3A C4A H4A 119.5 . .
C2 C3A H3A 120.8 . .
C4A C3A C2 118.4(9) . .
C4A C3A H3A 120.8 . .
C5 C4B H4B 121.6 . .
C3B C4B C5 116.7(12) . .
C3B C4B H4B 121.6 . .
C2 C3B H3B 119.0 . .
C4B C3B C2 122.0(12) . .
C4B C3B H3B 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.2184(7) .
Pt1 O1 2.0117(18) .
Pt1 S2 2.2346(7) .
Pt1 O8 2.0260(18) .
S1 C8 1.729(3) .
O1 C1 1.264(3) .
N1 C1 1.333(3) .
N1 C8 1.343(3) .
C1 C2 1.486(4) .
S2 C39 1.733(3) .
O2 C13 1.203(3) .
N2 C8 1.355(3) .
N2 C9 1.486(3) .
N2 C12 1.481(3) .
C2 C7 1.394(4) .
C2 C3A 1.393(7) .
C2 C3B 1.405(8) .
O3 C13 1.342(3) .
O3 C14 1.445(4) .
N3 C32 1.332(3) .
N3 C39 1.348(3) .
O4 C22 1.204(4) .
N4 C39 1.342(3) .
N4 C40 1.482(3) .
N4 C43 1.487(3) .
O5 C22 1.336(4) .
O5 C23 1.451(4) .
C5 H5A 0.9300 .
C5 H5B 0.9300 .
C5 C6 1.365(5) .
C5 C4A 1.420(7) .
C5 C4B 1.403(8) .
O6 C25 1.376(4) .
O6 C30 1.424(4) .
C6 H6 0.9300 .
C6 C7 1.381(4) .
O7 C27 1.366(4) .
O7 C31 1.425(5) .
C7 H7 0.9300 .
O8 C32 1.268(3) .
O9 C44 1.211(3) .
C9 C10 1.547(4) .
C9 C13 1.522(4) .
C9 C15 1.535(4) .
O10 C44 1.328(3) .
O10 C45 1.461(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.516(4) .
O11 C53 1.200(3) .
C11 H11 0.9800 .
C11 C12 1.568(4) .
C11 C22 1.524(4) .
O12 C53 1.343(3) .
O12 C54 1.449(4) .
C12 H12 0.9800 .
C12 C24 1.511(4) .
O13 C56 1.366(3) .
O13 C61 1.433(3) .
O14 C58 1.377(3) .
O14 C62 1.427(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.505(4) .
C16 C17 1.394(4) .
C16 C21 1.394(4) .
C17 H17 0.9300 .
C17 C18 1.387(5) .
C18 H18 0.9300 .
C18 C19 1.389(5) .
C19 H19 0.9300 .
C19 C20 1.375(5) .
C20 H20 0.9300 .
C20 C21 1.379(4) .
C21 H21 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.398(4) .
C24 C29 1.384(4) .
C25 C26 1.385(4) .
C26 H26 0.9300 .
C26 C27 1.396(5) .
C27 C28 1.374(4) .
C28 H28 0.9300 .
C28 C29 1.389(4) .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.493(3) .
C33 C34 1.397(4) .
C33 C38 1.392(4) .
C34 H34 0.9300 .
C34 C35 1.389(4) .
C35 H35 0.9300 .
C35 C36 1.372(4) .
C36 H36 0.9300 .
C36 C37 1.380(4) .
C37 H37 0.9300 .
C37 C38 1.386(4) .
C38 H38 0.9300 .
C40 C41 1.543(4) .
C40 C44 1.525(4) .
C40 C46 1.552(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.530(4) .
C42 H42 0.9800 .
C42 C43 1.551(4) .
C42 C53 1.512(4) .
C43 H43 0.9800 .
C43 C55 1.517(4) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C47 1.506(4) .
C47 C48 1.392(4) .
C47 C52 1.387(5) .
C48 H48 0.9300 .
C48 C49 1.384(5) .
C49 H49 0.9300 .
C49 C50 1.375(6) .
C50 H50 0.9300 .
C50 C51 1.381(6) .
C51 H51 0.9300 .
C51 C52 1.379(5) .
C52 H52 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.402(4) .
C55 C60 1.378(4) .
C56 C57 1.383(4) .
C57 H57 0.9300 .
C57 C58 1.389(4) .
C58 C59 1.382(4) .
C59 H59 0.9300 .
C59 C60 1.396(4) .
C60 H60 0.9300 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C4A H4A 0.9300 .
C4A C3A 1.375(7) .
C3A H3A 0.9300 .
C4B H4B 0.9300 .
C4B C3B 1.390(8) .
C3B H3B 0.9300 .
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
17.0000 7.0000 4.0000 0.0739 -0.8445 -0.5414
-3.0000 8.0000 20.0000 -0.4778 0.0507 -0.8900
-7.0000 -9.0000 -15.0000 0.2762 0.4150 0.8587
-6.0000 -2.0000 22.0000 -0.1229 0.4272 -0.9108
3.0000 -20.0000 -3.0000 0.9380 0.3404 0.1051
6.0000 -6.0000 -21.0000 0.4636 -0.2284 0.8737
-0.0000 18.0000 -10.0000 -0.7410 -0.4937 0.4482
-15.0000 -7.0000 17.0000 -0.0970 0.8881 -0.4870
-14.0000 6.0000 -10.0000 -0.5447 0.3717 0.7468
5.0000 -8.0000 17.0000 0.4024 0.0889 -0.8912
20.0000 -1.0000 -1.0000 0.5027 -0.8052 -0.3571
16.0000 11.0000 1.0000 -0.1110 -0.9177 -0.3850
-16.0000 -10.0000 -4.0000 0.0778 0.8756 0.5249
