#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008499.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_7008499
loop_
_publ_author_name
'Westra, Arjan N.'
'Bourne, Susan A.'
'Esterhuysen, Catharine'
'Koch, Klaus R.'
_publ_section_title
;
 Reactions of halogens with Pt(II) complexes of N-alkyl- and
 N,N-dialkyl-N'-benzoylthioureas: oxidative addition and formation of
 an I2 inclusion compound.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2162
_journal_page_last               2172
_journal_paper_doi               10.1039/b503653d
_journal_year                    2005
_chemical_formula_moiety         'C24 H30 Br2 N4 O2 Pt S2'
_chemical_formula_sum            'C24 H30 Br2 N4 O2 Pt S2'
_chemical_formula_weight         825.55
_chemical_melting_point          178.5(15)
_chemical_name_common
cis-Bis(N,N-diethyl-N'-benzoylthioureato)platinum(IV)
_chemical_name_systematic
;
cis-Bis(N,N-diethyl-N'-benzoylthioureato)platinum(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.321(5)
_cell_length_b                   15.743(3)
_cell_length_c                   18.693(4)
_cell_measurement_reflns_used    8488
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.02
_cell_volume                     5878(3)
_computing_cell_refinement       'DENZO_SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO_SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'X-SEED (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14663
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    7.663
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Otwinowski &Minor,1997)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.000198(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7786
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5711
_reflns_number_total             7786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503653d.txt
_cod_data_source_block           PtDEBTUBr2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '177-180' was changed to '178.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.5000 0.161976(11) 0.7500 0.02684(6) Uani 1 2 d S . .
Pt1B Pt 0.5000 0.589523(12) 0.7500 0.03782(7) Uani 1 2 d S . .
Br1A Br 0.37964(2) 0.15847(3) 0.61176(3) 0.04062(10) Uani 1 1 d . . .
Br1B Br 0.42826(2) 0.59214(3) 0.79134(3) 0.05787(13) Uani 1 1 d . . .
S1A S 0.48627(5) 0.26418(6) 0.82262(8) 0.0409(3) Uani 1 1 d . . .
S1B S 0.43552(5) 0.48547(6) 0.64193(7) 0.0473(3) Uani 1 1 d . . .
O1A O 0.48524(12) 0.06703(14) 0.80936(18) 0.0330(6) Uani 1 1 d . . .
O1B O 0.44428(13) 0.68694(16) 0.65801(19) 0.0519(8) Uani 1 1 d . . .
N1A N 0.41567(15) 0.13696(17) 0.8292(2) 0.0293(7) Uani 1 1 d . . .
N1B N 0.34543(14) 0.61844(17) 0.5320(2) 0.0302(7) Uani 1 1 d . . .
N2A N 0.39216(15) 0.27446(18) 0.8329(2) 0.0318(7) Uani 1 1 d . . .
N2B N 0.30973(15) 0.48198(19) 0.4901(2) 0.0361(7) Uani 1 1 d . . .
C1A C 0.43312(17) -0.0127(2) 0.8496(2) 0.0289(8) Uani 1 1 d . . .
C1B C 0.35561(18) 0.7682(2) 0.5390(2) 0.0298(8) Uani 1 1 d . . .
C2A C 0.41849(18) -0.0193(3) 0.9082(3) 0.0369(9) Uani 1 1 d . . .
H1A H 0.4148 0.0305 0.9332 0.044 Uiso 1 1 calc R . .
C2B C 0.28863(19) 0.7779(2) 0.4589(3) 0.0370(9) Uani 1 1 d . . .
H1B H 0.2601 0.7298 0.4301 0.044 Uiso 1 1 calc R . .
C3A C 0.4093(2) -0.0983(3) 0.9304(3) 0.0528(12) Uani 1 1 d . . .
H2A H 0.4000 -0.1028 0.9716 0.063 Uiso 1 1 calc R . .
C3B C 0.2636(2) 0.8590(3) 0.4208(3) 0.0497(11) Uani 1 1 d . . .
H2B H 0.2178 0.8659 0.3663 0.060 Uiso 1 1 calc R . .
C4A C 0.4136(2) -0.1700(3) 0.8932(4) 0.0617(14) Uani 1 1 d . . .
H3A H 0.4073 -0.2241 0.9089 0.074 Uiso 1 1 calc R . .
C4B C 0.3049(2) 0.9284(3) 0.4618(3) 0.0540(12) Uani 1 1 d . . .
H3B H 0.2878 0.9830 0.4346 0.065 Uiso 1 1 calc R . .
C5A C 0.4268(3) -0.1643(3) 0.8334(4) 0.0632(14) Uani 1 1 d . . .
H4A H 0.4284 -0.2143 0.8065 0.076 Uiso 1 1 calc R . .
C5B C 0.3706(2) 0.9198(2) 0.5418(3) 0.0521(12) Uani 1 1 d . . .
H4B H 0.3987 0.9684 0.5707 0.062 Uiso 1 1 calc R . .
C6A C 0.4379(2) -0.0856(2) 0.8125(3) 0.0462(10) Uani 1 1 d . . .
H5A H 0.4487 -0.0816 0.7731 0.055 Uiso 1 1 calc R . .
C6B C 0.3958(2) 0.8406(2) 0.5802(3) 0.0375(9) Uani 1 1 d . . .
H5B H 0.4414 0.8349 0.6357 0.045 Uiso 1 1 calc R . .
C7A C 0.44637(17) 0.0716(2) 0.8281(2) 0.0269(7) Uani 1 1 d . . .
C7B C 0.38466(17) 0.6837(2) 0.5804(2) 0.0300(8) Uani 1 1 d . . .
C8A C 0.42713(17) 0.2196(2) 0.8261(2) 0.0284(8) Uani 1 1 d . . .
C8B C 0.35996(18) 0.5352(2) 0.5520(2) 0.0329(8) Uani 1 1 d . A .
C9A C 0.34235(19) 0.2442(2) 0.8392(3) 0.0415(10) Uani 1 1 d D . .
H7A H 0.3388 0.2856 0.8757 0.050 Uiso 1 1 calc R . .
H6A H 0.3574 0.1894 0.8733 0.050 Uiso 1 1 calc R . .
C9B C 0.24588(19) 0.5143(3) 0.4027(3) 0.0451(10) Uani 1 1 d D A .
H6B H 0.2336 0.5674 0.4165 0.054 Uiso 1 1 calc R . .
H7B H 0.2101 0.4721 0.3787 0.054 Uiso 1 1 calc R . .
C10A C 0.2752(2) 0.2328(3) 0.7441(3) 0.0705(15) Uani 1 1 d D . .
H10A H 0.2604 0.2868 0.7097 0.106 Uiso 1 1 calc R . .
H8A H 0.2430 0.2147 0.7511 0.106 Uiso 1 1 calc R . .
H9A H 0.2779 0.1896 0.7091 0.106 Uiso 1 1 calc R . .
C10B C 0.2509(2) 0.5312(3) 0.3285(3) 0.0622(13) Uani 1 1 d D . .
H8B H 0.2874 0.5712 0.3529 0.093 Uiso 1 1 calc R A .
H9B H 0.2086 0.5555 0.2726 0.093 Uiso 1 1 calc R . .
H10B H 0.2597 0.4778 0.3113 0.093 Uiso 1 1 calc R . .
C11A C 0.4004(2) 0.3664(2) 0.8363(3) 0.0386(9) Uani 1 1 d D . .
H11A H 0.3564 0.3943 0.8023 0.046 Uiso 1 1 calc R . .
H12A H 0.4176 0.3819 0.8042 0.046 Uiso 1 1 calc R . .
C11B C 0.3138(4) 0.3891(5) 0.5103(6) 0.0414(17) Uani 0.733(8) 1 d PD A 1
H11B H 0.3593 0.3685 0.5401 0.050 Uiso 0.733(8) 1 calc PR A 1
H12B H 0.2816 0.3583 0.4500 0.050 Uiso 0.733(8) 1 calc PR A 1
C11C C 0.3206(14) 0.3935(17) 0.492(2) 0.041(7) Uiso 0.267(8) 1 d PD A 2
H11C H 0.2762 0.3656 0.4535 0.049 Uiso 0.267(8) 1 calc PR A 2
H11D H 0.3460 0.3742 0.5577 0.049 Uiso 0.267(8) 1 calc PR A 2
C12A C 0.4483(3) 0.3980(3) 0.9368(3) 0.0636(14) Uani 1 1 d D . .
H15A H 0.4316 0.3821 0.9689 0.095 Uiso 1 1 calc R . .
H13A H 0.4520 0.4600 0.9371 0.095 Uiso 1 1 calc R . .
H14A H 0.4925 0.3725 0.9697 0.095 Uiso 1 1 calc R . .
C12B C 0.2992(3) 0.3687(3) 0.5738(4) 0.0483(18) Uani 0.733(8) 1 d PD A 1
H12C H 0.3332 0.3949 0.6356 0.072 Uiso 0.733(8) 1 calc PR A 1
H12D H 0.2998 0.3070 0.5811 0.072 Uiso 0.733(8) 1 calc PR A 1
H12E H 0.2549 0.3909 0.5460 0.072 Uiso 0.733(8) 1 calc PR A 1
C12C C 0.3556(8) 0.3594(9) 0.4598(11) 0.048(5) Uani 0.267(8) 1 d PD A 2
H1C H 0.3287 0.3708 0.3924 0.072 Uiso 0.267(8) 1 calc PR A 2
H1D H 0.3618 0.2979 0.4708 0.072 Uiso 0.267(8) 1 calc PR A 2
H1E H 0.3994 0.3869 0.4951 0.072 Uiso 0.267(8) 1 calc PR A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
O1A Pt1A O1A 86.02(13) . 2_656 ?
O1A Pt1A S1A 91.89(7) . . ?
O1A Pt1A S1A 177.29(7) 2_656 . ?
O1A Pt1A S1A 177.29(7) . 2_656 ?
O1A Pt1A S1A 91.89(7) 2_656 2_656 ?
S1A Pt1A S1A 90.25(5) . 2_656 ?
O1A Pt1A Br1A 89.07(7) . . ?
O1A Pt1A Br1A 89.05(7) 2_656 . ?
S1A Pt1A Br1A 92.65(3) . . ?
S1A Pt1A Br1A 89.17(4) 2_656 . ?
O1A Pt1A Br1A 89.05(7) . 2_656 ?
O1A Pt1A Br1A 89.07(7) 2_656 2_656 ?
S1A Pt1A Br1A 89.17(3) . 2_656 ?
S1A Pt1A Br1A 92.65(3) 2_656 2_656 ?
Br1A Pt1A Br1A 177.43(2) . 2_656 ?
O1B Pt1B O1B 82.72(14) 2_656 . ?
O1B Pt1B S1B 177.32(8) 2_656 . ?
O1B Pt1B S1B 94.68(8) . . ?
O1B Pt1B S1B 94.68(8) 2_656 2_656 ?
O1B Pt1B S1B 177.32(8) . 2_656 ?
S1B Pt1B S1B 87.92(6) . 2_656 ?
O1B Pt1B Br1B 90.01(9) 2_656 . ?
O1B Pt1B Br1B 88.55(9) . . ?
S1B Pt1B Br1B 90.55(4) . . ?
S1B Pt1B Br1B 90.83(4) 2_656 . ?
O1B Pt1B Br1B 88.55(9) 2_656 2_656 ?
O1B Pt1B Br1B 90.01(9) . 2_656 ?
S1B Pt1B Br1B 90.83(4) . 2_656 ?
S1B Pt1B Br1B 90.55(4) 2_656 2_656 ?
Br1B Pt1B Br1B 178.08(2) . 2_656 ?
C8A S1A Pt1A 103.23(12) . . ?
C8B S1B Pt1B 104.80(13) . . ?
C7A O1A Pt1A 125.1(2) . . ?
C7B O1B Pt1B 127.5(2) . . ?
C7A N1A C8A 126.7(3) . . ?
C7B N1B C8B 128.0(3) . . ?
C8A N2A C11A 123.9(3) . . ?
C8A N2A C9A 120.5(3) . . ?
C11A N2A C9A 115.7(3) . . ?
C8B N2B C11C 121.6(12) . . ?
C8B N2B C9B 120.8(3) . . ?
C11C N2B C9B 115.6(12) . . ?
C8B N2B C11B 121.7(4) . . ?
C9B N2B C11B 117.3(4) . . ?
C2A C1A C6A 119.7(3) . . ?
C2A C1A C7A 121.0(3) . . ?
C6A C1A C7A 119.3(3) . . ?
C2B C1B C6B 118.6(3) . . ?
C2B C1B C7B 121.5(3) . . ?
C6B C1B C7B 119.9(3) . . ?
C3A C2A C1A 120.0(4) . . ?
C3A C2A H1A 120.0 . . ?
C1A C2A H1A 120.0 . . ?
C1B C2B C3B 119.7(4) . . ?
C1B C2B H1B 120.2 . . ?
C3B C2B H1B 120.2 . . ?
C4A C3A C2A 120.1(4) . . ?
C4A C3A H2A 120.0 . . ?
C2A C3A H2A 120.0 . . ?
C4B C3B C2B 120.2(4) . . ?
C4B C3B H2B 119.9 . . ?
C2B C3B H2B 119.9 . . ?
C3A C4A C5A 120.6(4) . . ?
C3A C4A H3A 119.7 . . ?
C5A C4A H3A 119.7 . . ?
C5B C4B C3B 120.6(4) . . ?
C5B C4B H3B 119.7 . . ?
C3B C4B H3B 119.7 . . ?
C4A C5A C6A 119.9(4) . . ?
C4A C5A H4A 120.0 . . ?
C6A C5A H4A 120.0 . . ?
C4B C5B C6B 119.8(4) . . ?
C4B C5B H4B 120.1 . . ?
C6B C5B H4B 120.1 . . ?
C5A C6A C1A 119.7(4) . . ?
C5A C6A H5A 120.2 . . ?
C1A C6A H5A 120.2 . . ?
C5B C6B C1B 121.1(4) . . ?
C5B C6B H5B 119.4 . . ?
C1B C6B H5B 119.4 . . ?
O1A C7A N1A 131.0(3) . . ?
O1A C7A C1A 113.1(3) . . ?
N1A C7A C1A 115.9(3) . . ?
O1B C7B N1B 130.8(3) . . ?
O1B C7B C1B 113.3(3) . . ?
N1B C7B C1B 116.0(3) . . ?
N2A C8A N1A 115.9(3) . . ?
N2A C8A S1A 115.6(3) . . ?
N1A C8A S1A 128.4(3) . . ?
N2B C8B N1B 115.2(3) . . ?
N2B C8B S1B 114.6(3) . . ?
N1B C8B S1B 130.1(3) . . ?
N2A C9A C10A 111.8(3) . . ?
N2A C9A H7A 109.3 . . ?
C10A C9A H7A 109.3 . . ?
N2A C9A H6A 109.3 . . ?
C10A C9A H6A 109.3 . . ?
H7A C9A H6A 107.9 . . ?
N2B C9B C10B 111.3(3) . . ?
N2B C9B H6B 109.4 . . ?
C10B C9B H6B 109.4 . . ?
N2B C9B H7B 109.4 . . ?
C10B C9B H7B 109.4 . . ?
H6B C9B H7B 108.0 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H8A 109.5 . . ?
H10A C10A H8A 109.5 . . ?
C9A C10A H9A 109.5 . . ?
H10A C10A H9A 109.5 . . ?
H8A C10A H9A 109.5 . . ?
C9B C10B H8B 109.5 . . ?
C9B C10B H9B 109.5 . . ?
H8B C10B H9B 109.5 . . ?
C9B C10B H10B 109.5 . . ?
H8B C10B H10B 109.5 . . ?
H9B C10B H10B 109.5 . . ?
N2A C11A C12A 111.1(3) . . ?
N2A C11A H11A 109.4 . . ?
C12A C11A H11A 109.4 . . ?
N2A C11A H12A 109.4 . . ?
C12A C11A H12A 109.4 . . ?
H11A C11A H12A 108.0 . . ?
N2B C11B C12B 113.3(6) . . ?
N2B C11B H11B 108.9 . . ?
C12B C11B H11B 108.9 . . ?
N2B C11B H12B 108.9 . . ?
C12B C11B H12B 108.9 . . ?
H11B C11B H12B 107.7 . . ?
N2B C11C C12C 120.8(18) . . ?
N2B C11C H11C 107.1 . . ?
C12C C11C H11C 107.1 . . ?
N2B C11C H11D 107.1 . . ?
C12C C11C H11D 107.1 . . ?
H11C C11C H11D 106.8 . . ?
C11A C12A H15A 109.5 . . ?
C11A C12A H13A 109.5 . . ?
H15A C12A H13A 109.5 . . ?
C11A C12A H14A 109.5 . . ?
H15A C12A H14A 109.5 . . ?
H13A C12A H14A 109.5 . . ?
C11C C12C H1C 109.5 . . ?
C11C C12C H1D 109.5 . . ?
H1C C12C H1D 109.5 . . ?
C11C C12C H1E 109.5 . . ?
H1C C12C H1E 109.5 . . ?
H1D C12C H1E 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
Pt1A O1A 2.044(2) . ?
Pt1A O1A 2.044(2) 2_656 ?
Pt1A S1A 2.2806(10) . ?
Pt1A S1A 2.2806(10) 2_656 ?
Pt1A Br1A 2.4603(7) . ?
Pt1A Br1A 2.4603(14) 2_656 ?
Pt1B O1B 2.043(3) 2_656 ?
Pt1B O1B 2.043(3) . ?
Pt1B S1B 2.2757(12) . ?
Pt1B S1B 2.2757(11) 2_656 ?
Pt1B Br1B 2.4626(7) . ?
Pt1B Br1B 2.4626(7) 2_656 ?
S1A C8A 1.747(4) . ?
S1B C8B 1.744(4) . ?
O1A C7A 1.281(4) . ?
O1B C7B 1.267(4) . ?
N1A C7A 1.317(4) . ?
N1A C8A 1.345(4) . ?
N1B C7B 1.312(4) . ?
N1B C8B 1.348(4) . ?
N2A C8A 1.327(4) . ?
N2A C11A 1.459(4) . ?
N2A C9A 1.470(4) . ?
N2B C8B 1.340(4) . ?
N2B C11C 1.42(3) . ?
N2B C9B 1.476(5) . ?
N2B C11B 1.496(8) . ?
C1A C2A 1.382(5) . ?
C1A C6A 1.388(5) . ?
C1A C7A 1.492(5) . ?
C1B C2B 1.391(5) . ?
C1B C6B 1.396(5) . ?
C1B C7B 1.478(5) . ?
C2A C3A 1.381(5) . ?
C2A H1A 0.9500 . ?
C2B C3B 1.399(5) . ?
C2B H1B 0.9500 . ?
C3A C4A 1.368(6) . ?
C3A H2A 0.9500 . ?
C3B C4B 1.372(6) . ?
C3B H2B 0.9500 . ?
C4A C5A 1.374(7) . ?
C4A H3A 0.9500 . ?
C4B C5B 1.370(6) . ?
C4B H3B 0.9500 . ?
C5A C6A 1.386(5) . ?
C5A H4A 0.9500 . ?
C5B C6B 1.376(5) . ?
C5B H4B 0.9500 . ?
C6A H5A 0.9500 . ?
C6B H5B 0.9500 . ?
C9A C10A 1.491(6) . ?
C9A H7A 0.9900 . ?
C9A H6A 0.9900 . ?
C9B C10B 1.499(5) . ?
C9B H6B 0.9900 . ?
C9B H7B 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H8A 0.9800 . ?
C10A H9A 0.9800 . ?
C10B H8B 0.9800 . ?
C10B H9B 0.9800 . ?
C10B H10B 0.9800 . ?
C11A C12A 1.511(6) . ?
C11A H11A 0.9900 . ?
C11A H12A 0.9900 . ?
C11B C12B 1.501(9) . ?
C11B H11B 0.9900 . ?
C11B H12B 0.9900 . ?
C11C C12C 1.490(14) . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C12A H15A 0.9800 . ?
C12A H13A 0.9800 . ?
C12A H14A 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12C H1C 0.9800 . ?
C12C H1D 0.9800 . ?
C12C H1E 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
O1A Pt1A S1A C8A -33.56(15) . . . . ?
S1A Pt1A S1A C8A 144.78(14) 2_656 . . . ?
Br1A Pt1A S1A C8A 55.60(13) . . . . ?
Br1A Pt1A S1A C8A -122.58(13) 2_656 . . . ?
O1B Pt1B S1B C8B -18.78(16) . . . . ?
S1B Pt1B S1B C8B 160.62(15) 2_656 . . . ?
Br1B Pt1B S1B C8B 69.81(14) . . . . ?
Br1B Pt1B S1B C8B -108.85(14) 2_656 . . . ?
O1A Pt1A O1A C7A -148.7(3) 2_656 . . . ?
S1A Pt1A O1A C7A 33.0(3) . . . . ?
Br1A Pt1A O1A C7A -59.6(3) . . . . ?
Br1A Pt1A O1A C7A 122.1(3) 2_656 . . . ?
O1B Pt1B O1B C7B -161.4(4) 2_656 . . . ?
S1B Pt1B O1B C7B 19.2(3) . . . . ?
Br1B Pt1B O1B C7B -71.2(3) . . . . ?
Br1B Pt1B O1B C7B 110.0(3) 2_656 . . . ?
C6A C1A C2A C3A 0.6(6) . . . . ?
C7A C1A C2A C3A -177.2(3) . . . . ?
C6B C1B C2B C3B 1.0(5) . . . . ?
C7B C1B C2B C3B -178.5(3) . . . . ?
C1A C2A C3A C4A -1.1(6) . . . . ?
C1B C2B C3B C4B 0.5(6) . . . . ?
C2A C3A C4A C5A -0.1(7) . . . . ?
C2B C3B C4B C5B -1.7(7) . . . . ?
C3A C4A C5A C6A 1.8(8) . . . . ?
C3B C4B C5B C6B 1.4(7) . . . . ?
C4A C5A C6A C1A -2.3(7) . . . . ?
C2A C1A C6A C5A 1.1(6) . . . . ?
C7A C1A C6A C5A 178.9(4) . . . . ?
C4B C5B C6B C1B 0.1(6) . . . . ?
C2B C1B C6B C5B -1.3(6) . . . . ?
C7B C1B C6B C5B 178.2(3) . . . . ?
Pt1A O1A C7A N1A -11.8(5) . . . . ?
Pt1A O1A C7A C1A 166.4(2) . . . . ?
C8A N1A C7A O1A -12.4(6) . . . . ?
C8A N1A C7A C1A 169.4(3) . . . . ?
C2A C1A C7A O1A 151.9(3) . . . . ?
C6A C1A C7A O1A -25.9(5) . . . . ?
C2A C1A C7A N1A -29.7(5) . . . . ?
C6A C1A C7A N1A 152.6(4) . . . . ?
Pt1B O1B C7B N1B -9.4(6) . . . . ?
Pt1B O1B C7B C1B 170.5(2) . . . . ?
C8B N1B C7B O1B -2.3(7) . . . . ?
C8B N1B C7B C1B 177.8(3) . . . . ?
C2B C1B C7B O1B -173.5(3) . . . . ?
C6B C1B C7B O1B 6.9(5) . . . . ?
C2B C1B C7B N1B 6.4(5) . . . . ?
C6B C1B C7B N1B -173.2(3) . . . . ?
C11A N2A C8A N1A 176.4(3) . . . . ?
C9A N2A C8A N1A -2.5(5) . . . . ?
C11A N2A C8A S1A 0.7(5) . . . . ?
C9A N2A C8A S1A -178.2(3) . . . . ?
C7A N1A C8A N2A -176.7(3) . . . . ?
C7A N1A C8A S1A -1.7(5) . . . . ?
Pt1A S1A C8A N2A -156.6(2) . . . . ?
Pt1A S1A C8A N1A 28.4(3) . . . . ?
C11C N2B C8B N1B 168.3(10) . . . . ?
C9B N2B C8B N1B 5.4(5) . . . . ?
C11B N2B C8B N1B -169.5(5) . . . . ?
C11C N2B C8B S1B -7.8(10) . . . . ?
C9B N2B C8B S1B -170.8(3) . . . . ?
C11B N2B C8B S1B 14.4(6) . . . . ?
C7B N1B C8B N2B 179.4(3) . . . . ?
C7B N1B C8B S1B -5.1(6) . . . . ?
Pt1B S1B C8B N2B -166.8(2) . . . . ?
Pt1B S1B C8B N1B 17.7(4) . . . . ?
C8A N2A C9A C10A -88.4(4) . . . . ?
C11A N2A C9A C10A 92.6(4) . . . . ?
C8B N2B C9B C10B 80.6(5) . . . . ?
C11C N2B C9B C10B -83.3(9) . . . . ?
C11B N2B C9B C10B -104.3(5) . . . . ?
C8A N2A C11A C12A -94.7(4) . . . . ?
C9A N2A C11A C12A 84.3(4) . . . . ?
C8B N2B C11B C12B 79.8(7) . . . . ?
C11C N2B C11B C12B 175(5) . . . . ?
C9B N2B C11B C12B -95.2(6) . . . . ?
C8B N2B C11C C12C -73(2) . . . . ?
C9B N2B C11C C12C 91(2) . . . . ?
C11B N2B C11C C12C -169(6) . . . . ?
