#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312429.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_4312429
loop_
_publ_author_name
'Peili Teo'
'L. L. Koh'
'T. S. Andy Hor'
_publ_section_title
;
 Unusual Coordination Assemblies from Platinum(II) Thienyl and Bithienyl
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7290
_journal_page_last               7296
_journal_paper_doi               10.1021/ic034690u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C81 H65 Br2 Cl15 Fe2 P4 Pt2 S2'
_chemical_formula_weight         2419.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9506(10)
_cell_length_b                   17.2014(10)
_cell_length_c                   29.4006(17)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.144
_cell_measurement_theta_min      2.249
_cell_volume                     9006.8(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51783
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    4.904
_exptl_absorpt_correction_T_max  0.4404
_exptl_absorpt_correction_T_min  0.3209
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         15873
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+18.3987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                12443
_reflns_number_total             15873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034690usi20030619_111440.cif
_cod_data_source_block           2022
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.482536(16) 0.778822(19) 0.494083(10) 0.03080(10) Uani 1 1 d . . .
Pt2 Pt 0.920538(17) 0.69399(2) 0.755052(11) 0.03346(11) Uani 1 1 d . . .
Br1 Br 0.40632(5) 0.75118(6) 0.55681(3) 0.0498(2) Uani 1 1 d . . .
Br2 Br 1.00622(6) 0.68475(9) 0.69550(4) 0.0750(4) Uani 1 1 d . . .
Fe1 Fe 0.44964(7) 0.77411(8) 0.34755(4) 0.0450(3) Uani 1 1 d . . .
Fe2 Fe 0.95207(7) 0.68746(8) 0.90250(4) 0.0412(3) Uani 1 1 d . . .
P1 P 0.36933(11) 0.77986(13) 0.44468(8) 0.0346(5) Uani 1 1 d . . .
P2 P 0.56864(11) 0.79045(13) 0.44594(7) 0.0325(5) Uani 1 1 d . . .
P3 P 1.03035(12) 0.71001(13) 0.80591(7) 0.0343(5) Uani 1 1 d . . .
P4 P 0.83342(11) 0.69538(13) 0.80307(7) 0.0333(5) Uani 1 1 d . . .
S1 S 0.61115(12) 0.70720(13) 0.57137(8) 0.0398(5) Uani 1 1 d . . .
S2 S 0.79572(12) 0.76880(13) 0.67793(8) 0.0414(5) Uani 1 1 d . . .
C1 C 0.5726(4) 0.7887(5) 0.5436(3) 0.0343(19) Uani 1 1 d . . .
C2 C 0.6108(5) 0.8525(5) 0.5608(3) 0.039(2) Uani 1 1 d . . .
H2 H 0.5979 0.9032 0.5507 0.047 Uiso 1 1 calc R . .
C3 C 0.6723(5) 0.8364(5) 0.5954(3) 0.039(2) Uani 1 1 d . . .
H3 H 0.7035 0.8752 0.6101 0.047 Uiso 1 1 calc R . .
C4 C 0.6810(4) 0.7596(5) 0.6048(3) 0.039(2) Uani 1 1 d . . .
C5 C 0.7349(5) 0.7184(5) 0.6374(3) 0.039(2) Uani 1 1 d . . .
C6 C 0.7456(5) 0.6422(6) 0.6434(3) 0.051(2) Uani 1 1 d . . .
H6 H 0.7180 0.6046 0.6252 0.061 Uiso 1 1 calc R . .
C7 C 0.8033(5) 0.6228(5) 0.6800(3) 0.050(2) Uani 1 1 d . . .
H7 H 0.8175 0.5713 0.6875 0.060 Uiso 1 1 calc R . .
C8 C 0.8353(4) 0.6846(5) 0.7027(3) 0.038(2) Uani 1 1 d . . .
C9 C 0.3695(5) 0.8072(5) 0.3848(3) 0.041(2) Uani 1 1 d . . .
C10 C 0.3364(5) 0.7651(6) 0.3455(3) 0.050(2) Uani 1 1 d . . .
H10 H 0.3073 0.7162 0.3456 0.060 Uiso 1 1 calc R . .
C11 C 0.3538(6) 0.8057(8) 0.3062(4) 0.070(3) Uani 1 1 d . . .
H11 H 0.3400 0.7888 0.2741 0.084 Uiso 1 1 calc R . .
C12 C 0.3958(6) 0.8711(7) 0.3199(3) 0.065(3) Uani 1 1 d . . .
H12 H 0.4162 0.9090 0.2994 0.079 Uiso 1 1 calc R . .
C13 C 0.4063(5) 0.8731(6) 0.3684(3) 0.050(2) Uani 1 1 d . . .
H13 H 0.4340 0.9136 0.3877 0.060 Uiso 1 1 calc R . .
C14 C 0.5446(4) 0.7519(5) 0.3890(3) 0.039(2) Uani 1 1 d . . .
C15 C 0.5042(5) 0.6818(6) 0.3785(3) 0.045(2) Uani 1 1 d . . .
H15 H 0.4848 0.6464 0.4009 0.054 Uiso 1 1 calc R . .
C16 C 0.4974(6) 0.6712(7) 0.3306(4) 0.063(3) Uani 1 1 d . . .
H16 H 0.4707 0.6279 0.3135 0.075 Uiso 1 1 calc R . .
C17 C 0.5324(5) 0.7337(7) 0.3110(4) 0.059(3) Uani 1 1 d . . .
H17 H 0.5343 0.7418 0.2778 0.071 Uiso 1 1 calc R . .
C18 C 0.5622(5) 0.7844(6) 0.3464(3) 0.046(2) Uani 1 1 d . . .
H18 H 0.5901 0.8332 0.3427 0.055 Uiso 1 1 calc R . .
C19 C 1.0281(4) 0.7335(5) 0.8662(3) 0.039(2) Uani 1 1 d . . .
C20 C 1.0658(5) 0.6933(6) 0.9053(3) 0.050(2) Uani 1 1 d . . .
H20 H 1.1006 0.6487 0.9047 0.060 Uiso 1 1 calc R . .
C21 C 1.0442(5) 0.7292(7) 0.9449(3) 0.063(3) Uani 1 1 d . . .
H21 H 1.0598 0.7122 0.9768 0.076 Uiso 1 1 calc R . .
C22 C 0.9925(6) 0.7902(7) 0.9314(4) 0.062(3) Uani 1 1 d . . .
H22 H 0.9673 0.8239 0.9521 0.074 Uiso 1 1 calc R . .
C23 C 0.9842(5) 0.7938(6) 0.8829(3) 0.047(2) Uani 1 1 d . . .
H23 H 0.9521 0.8311 0.8637 0.056 Uiso 1 1 calc R . .
C24 C 0.8611(4) 0.6569(5) 0.8598(3) 0.0371(19) Uani 1 1 d . . .
C25 C 0.8394(5) 0.6831(6) 0.9026(3) 0.047(2) Uani 1 1 d . . .
H25 H 0.8063 0.7279 0.9068 0.057 Uiso 1 1 calc R . .
C26 C 0.8745(5) 0.6347(7) 0.9378(3) 0.058(3) Uani 1 1 d . . .
H26 H 0.8709 0.6399 0.9710 0.070 Uiso 1 1 calc R . .
C27 C 0.9170(6) 0.5770(6) 0.9167(3) 0.054(3) Uani 1 1 d . . .
H27 H 0.9483 0.5357 0.9329 0.065 Uiso 1 1 calc R . .
C28 C 0.9086(5) 0.5919(6) 0.8697(3) 0.045(2) Uani 1 1 d . . .
H28 H 0.9327 0.5618 0.8468 0.054 Uiso 1 1 calc R . .
C1A C 0.3192(5) 0.6876(5) 0.4402(3) 0.042(2) Uani 1 1 d . . .
C2A C 0.2444(5) 0.6828(6) 0.4204(4) 0.056(3) Uani 1 1 d . . .
H2A H 0.2196 0.7286 0.4097 0.067 Uiso 1 1 calc R . .
C3A C 0.2063(7) 0.6149(8) 0.4160(5) 0.081(4) Uani 1 1 d . . .
H3A H 0.1557 0.6130 0.4030 0.098 Uiso 1 1 calc R . .
C4A C 0.2448(8) 0.5478(8) 0.4314(5) 0.091(4) Uani 1 1 d . . .
H4A H 0.2196 0.4998 0.4284 0.109 Uiso 1 1 calc R . .
C5A C 0.3183(7) 0.5495(7) 0.4509(5) 0.076(3) Uani 1 1 d . . .
H5A H 0.3431 0.5034 0.4610 0.091 Uiso 1 1 calc R . .
C6A C 0.3556(5) 0.6203(5) 0.4555(3) 0.051(2) Uani 1 1 d . . .
H6A H 0.4057 0.6224 0.4692 0.062 Uiso 1 1 calc R . .
C1B C 0.3008(4) 0.8488(5) 0.4636(3) 0.038(2) Uani 1 1 d . . .
C2B C 0.3008(5) 0.9253(6) 0.4502(3) 0.052(2) Uani 1 1 d . . .
H2B H 0.3357 0.9422 0.4311 0.063 Uiso 1 1 calc R . .
C3B C 0.2501(7) 0.9777(7) 0.4646(4) 0.067(3) Uani 1 1 d . . .
H3B H 0.2505 1.0300 0.4552 0.081 Uiso 1 1 calc R . .
C4B C 0.1998(6) 0.9529(7) 0.4923(4) 0.065(3) Uani 1 1 d . . .
H4B H 0.1647 0.9882 0.5016 0.078 Uiso 1 1 calc R . .
C5B C 0.1993(5) 0.8778(7) 0.5069(4) 0.061(3) Uani 1 1 d . . .
H5B H 0.1652 0.8618 0.5268 0.073 Uiso 1 1 calc R . .
C6B C 0.2495(5) 0.8250(6) 0.4920(3) 0.048(2) Uani 1 1 d . . .
H6B H 0.2485 0.7728 0.5013 0.058 Uiso 1 1 calc R . .
C1C C 0.5978(4) 0.8896(5) 0.4380(3) 0.0351(19) Uani 1 1 d . . .
C2C C 0.5559(5) 0.9508(5) 0.4529(3) 0.039(2) Uani 1 1 d . . .
H2C H 0.5126 0.9402 0.4668 0.046 Uiso 1 1 calc R . .
C3C C 0.5778(5) 1.0272(6) 0.4474(3) 0.048(2) Uani 1 1 d . . .
H3C H 0.5497 1.0682 0.4577 0.058 Uiso 1 1 calc R . .
C4C C 0.6402(6) 1.0428(6) 0.4268(3) 0.052(2) Uani 1 1 d . . .
H4C H 0.6545 1.0946 0.4228 0.063 Uiso 1 1 calc R . .
C5C C 0.6821(5) 0.9836(6) 0.4121(3) 0.051(2) Uani 1 1 d . . .
H5C H 0.7253 0.9950 0.3983 0.061 Uiso 1 1 calc R . .
C6C C 0.6613(5) 0.9074(6) 0.4174(3) 0.044(2) Uani 1 1 d . . .
H6C H 0.6902 0.8671 0.4070 0.052 Uiso 1 1 calc R . .
C1D C 0.6558(4) 0.7376(5) 0.4643(3) 0.039(2) Uani 1 1 d . . .
C2D C 0.7170(5) 0.7732(6) 0.4906(3) 0.049(2) Uani 1 1 d . . .
H2D H 0.7151 0.8264 0.4975 0.058 Uiso 1 1 calc R . .
C3D C 0.7808(5) 0.7298(8) 0.5066(4) 0.066(3) Uani 1 1 d . . .
H3D H 0.8215 0.7535 0.5246 0.080 Uiso 1 1 calc R . .
C4D C 0.7836(6) 0.6540(9) 0.4961(4) 0.077(4) Uani 1 1 d . . .
H4D H 0.8268 0.6252 0.5067 0.092 Uiso 1 1 calc R . .
C5D C 0.7251(7) 0.6181(7) 0.4705(4) 0.077(4) Uani 1 1 d . . .
H5D H 0.7282 0.5649 0.4636 0.093 Uiso 1 1 calc R . .
C6D C 0.6609(6) 0.6599(6) 0.4545(4) 0.059(3) Uani 1 1 d . . .
H6D H 0.6206 0.6348 0.4368 0.071 Uiso 1 1 calc R . .
C1E C 1.0844(5) 0.7919(5) 0.7891(3) 0.044(2) Uani 1 1 d . . .
C2E C 1.0597(6) 0.8664(6) 0.7951(4) 0.065(3) Uani 1 1 d . . .
H2E H 1.0153 0.8741 0.8084 0.078 Uiso 1 1 calc R . .
C3E C 1.0987(8) 0.9304(7) 0.7819(4) 0.083(4) Uani 1 1 d . . .
H3E H 1.0798 0.9805 0.7861 0.099 Uiso 1 1 calc R . .
C4E C 1.1621(8) 0.9225(8) 0.7635(4) 0.080(4) Uani 1 1 d . . .
H4E H 1.1880 0.9667 0.7551 0.096 Uiso 1 1 calc R . .
C5E C 1.1899(8) 0.8491(9) 0.7568(5) 0.095(4) Uani 1 1 d . . .
H5E H 1.2348 0.8432 0.7438 0.114 Uiso 1 1 calc R . .
C6E C 1.1509(7) 0.7832(7) 0.7693(4) 0.074(3) Uani 1 1 d . . .
H6E H 1.1696 0.7332 0.7644 0.089 Uiso 1 1 calc R . .
C1F C 1.0893(4) 0.6240(5) 0.8086(3) 0.037(2) Uani 1 1 d . . .
C2F C 1.1645(5) 0.6248(6) 0.8286(3) 0.050(2) Uani 1 1 d . . .
H2F H 1.1867 0.6713 0.8404 0.060 Uiso 1 1 calc R . .
C3F C 1.2057(5) 0.5570(7) 0.8309(4) 0.060(3) Uani 1 1 d . . .
H3F H 1.2562 0.5579 0.8441 0.072 Uiso 1 1 calc R . .
C4F C 1.1748(6) 0.4892(6) 0.8145(4) 0.063(3) Uani 1 1 d . . .
H4F H 1.2037 0.4434 0.8160 0.076 Uiso 1 1 calc R . .
C5F C 1.1007(6) 0.4879(6) 0.7954(4) 0.061(3) Uani 1 1 d . . .
H5F H 1.0789 0.4409 0.7841 0.073 Uiso 1 1 calc R . .
C6F C 1.0584(5) 0.5542(5) 0.7928(3) 0.046(2) Uani 1 1 d . . .
H6F H 1.0076 0.5522 0.7802 0.055 Uiso 1 1 calc R . .
C1G C 0.7484(4) 0.6372(5) 0.7860(3) 0.039(2) Uani 1 1 d . . .
C2G C 0.6901(5) 0.6681(6) 0.7554(3) 0.054(3) Uani 1 1 d . . .
H2G H 0.6937 0.7191 0.7444 0.065 Uiso 1 1 calc R . .
C3G C 0.6268(6) 0.6237(7) 0.7413(4) 0.066(3) Uani 1 1 d . . .
H3G H 0.5875 0.6444 0.7206 0.079 Uiso 1 1 calc R . .
C4G C 0.6221(6) 0.5493(7) 0.7577(4) 0.071(3) Uani 1 1 d . . .
H4G H 0.5793 0.5191 0.7484 0.086 Uiso 1 1 calc R . .
C5G C 0.6793(6) 0.5190(7) 0.7874(4) 0.072(3) Uani 1 1 d . . .
H5G H 0.6756 0.4679 0.7982 0.086 Uiso 1 1 calc R . .
C6G C 0.7426(5) 0.5628(6) 0.8019(3) 0.050(2) Uani 1 1 d . . .
H6G H 0.7815 0.5415 0.8225 0.061 Uiso 1 1 calc R . .
C1H C 0.7967(5) 0.7923(5) 0.8111(3) 0.041(2) Uani 1 1 d . . .
C2H C 0.8310(5) 0.8558(5) 0.7940(3) 0.045(2) Uani 1 1 d . . .
H2H H 0.8733 0.8489 0.7785 0.055 Uiso 1 1 calc R . .
C3H C 0.8029(6) 0.9298(6) 0.7996(4) 0.065(3) Uani 1 1 d . . .
H3H H 0.8267 0.9732 0.7884 0.078 Uiso 1 1 calc R . .
C4H C 0.7401(7) 0.9396(7) 0.8216(4) 0.070(3) Uani 1 1 d . . .
H4H H 0.7210 0.9897 0.8254 0.084 Uiso 1 1 calc R . .
C5H C 0.7058(6) 0.8775(6) 0.8379(4) 0.062(3) Uani 1 1 d . . .
H5H H 0.6633 0.8846 0.8531 0.075 Uiso 1 1 calc R . .
C6H C 0.7332(5) 0.8032(6) 0.8322(4) 0.052(2) Uani 1 1 d . . .
H6H H 0.7083 0.7600 0.8428 0.062 Uiso 1 1 calc R . .
C1S C 0.0319(6) 1.1607(7) 0.3913(4) 0.091(4) Uani 1 1 d D . .
H1SA H 0.0566 1.1919 0.3692 0.109 Uiso 1 1 calc R . .
Cl1A Cl 0.0100(3) 1.2235(4) 0.43271(18) 0.156(2) Uani 1 1 d D . .
Cl1B Cl -0.0452(3) 1.1178(3) 0.3609(2) 0.170(3) Uani 1 1 d D . .
Cl1C Cl 0.0963(3) 1.0933(4) 0.41391(18) 0.160(2) Uani 1 1 d D . .
C2S C 0.5356(7) 0.6437(9) 0.1713(4) 0.169(11) Uani 1 1 d D . .
H2SA H 0.5505 0.6579 0.1411 0.202 Uiso 1 1 calc R . .
Cl2A Cl 0.6129(3) 0.6381(5) 0.2107(2) 0.211(4) Uani 1 1 d D . .
Cl2B Cl 0.4920(4) 0.5547(4) 0.1676(3) 0.211(3) Uani 1 1 d D . .
Cl2C Cl 0.4730(7) 0.7100(6) 0.1868(2) 0.328(8) Uani 1 1 d D . .
C3S C 0.5236(6) 0.4313(9) 0.3930(4) 0.138(7) Uani 1 1 d D . .
H3SA H 0.5190 0.3741 0.3950 0.166 Uiso 1 1 calc R A 1
Cl3A Cl 0.4444(3) 0.4698(3) 0.36793(18) 0.1458(19) Uani 1 1 d D B .
Cl3B Cl 0.5196(5) 0.4789(5) 0.4528(3) 0.112(3) Uani 0.50 1 d PD B 1
Cl3C Cl 0.6099(6) 0.4559(8) 0.3861(6) 0.191(8) Uani 0.50 1 d PD B 1
Cl3D Cl 0.5663(6) 0.4267(8) 0.3350(5) 0.175(5) Uani 0.50 1 d PD B 2
Cl3E Cl 0.5873(11) 0.4741(9) 0.4254(6) 0.37(2) Uani 0.50 1 d PD B 2
C4S C -0.0298(7) 0.4377(9) 0.4127(5) 0.149(8) Uani 1 1 d D . .
H4SA H -0.0389 0.3919 0.3923 0.179 Uiso 1 1 calc R . .
Cl4A Cl -0.0407(6) 0.4106(5) 0.4670(2) 0.270(5) Uani 1 1 d D . .
Cl4B Cl -0.0967(5) 0.5057(5) 0.3966(4) 0.329(7) Uani 1 1 d D . .
Cl4C Cl 0.0565(5) 0.4710(8) 0.4091(4) 0.351(7) Uani 1 1 d D . .
Cl5A Cl 0.7508(5) 1.3322(4) 0.3163(2) 0.209(3) Uani 1 1 d D . .
Cl5B Cl 0.7514(5) 1.1841(5) 0.3612(3) 0.232(4) Uani 1 1 d D . .
Cl5C Cl 0.8054(5) 1.3151(6) 0.4088(3) 0.270(5) Uani 1 1 d D . .
C5S C 0.7443(17) 1.2816(10) 0.3652(6) 0.272(17) Uiso 1 1 d D . .
H5SA H 0.6935 1.2921 0.3736 0.326 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 0.0033 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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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'
Cl Cl 0.1484 0.1585 '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
C1 Pt1 P2 84.0(2) . . ?
C1 Pt1 P1 171.1(2) . . ?
P2 Pt1 P1 102.81(8) . . ?
C1 Pt1 Br1 87.0(2) . . ?
P2 Pt1 Br1 168.75(6) . . ?
P1 Pt1 Br1 86.91(6) . . ?
C8 Pt2 P4 87.7(3) . . ?
C8 Pt2 P3 170.7(3) . . ?
P4 Pt2 P3 101.28(8) . . ?
C8 Pt2 Br2 86.3(3) . . ?
P4 Pt2 Br2 173.40(6) . . ?
P3 Pt2 Br2 84.90(6) . . ?
C9 Fe1 C13 41.8(4) . . ?
C9 Fe1 C14 109.7(3) . . ?
C13 Fe1 C14 108.1(4) . . ?
C9 Fe1 C15 108.6(4) . . ?
C13 Fe1 C15 135.7(4) . . ?
C14 Fe1 C15 41.3(4) . . ?
C9 Fe1 C10 41.5(4) . . ?
C13 Fe1 C10 69.4(4) . . ?
C14 Fe1 C10 140.8(4) . . ?
C15 Fe1 C10 112.3(4) . . ?
C9 Fe1 C18 140.4(4) . . ?
C13 Fe1 C18 110.9(4) . . ?
C14 Fe1 C18 41.8(4) . . ?
C15 Fe1 C18 69.5(4) . . ?
C10 Fe1 C18 177.3(4) . . ?
C9 Fe1 C12 69.4(4) . . ?
C13 Fe1 C12 40.9(4) . . ?
C14 Fe1 C12 136.1(4) . . ?
C15 Fe1 C12 176.5(4) . . ?
C10 Fe1 C12 68.2(4) . . ?
C18 Fe1 C12 110.1(4) . . ?
C9 Fe1 C11 69.0(4) . . ?
C13 Fe1 C11 68.1(5) . . ?
C14 Fe1 C11 175.6(5) . . ?
C15 Fe1 C11 142.9(5) . . ?
C10 Fe1 C11 40.6(4) . . ?
C18 Fe1 C11 136.8(4) . . ?
C12 Fe1 C11 39.5(5) . . ?
C9 Fe1 C16 136.8(4) . . ?
C13 Fe1 C16 176.1(4) . . ?
C14 Fe1 C16 68.5(4) . . ?
C15 Fe1 C16 40.4(4) . . ?
C10 Fe1 C16 111.9(4) . . ?
C18 Fe1 C16 68.0(4) . . ?
C12 Fe1 C16 142.9(4) . . ?
C11 Fe1 C16 115.4(5) . . ?
C9 Fe1 C17 176.6(4) . . ?
C13 Fe1 C17 141.3(5) . . ?
C14 Fe1 C17 68.8(4) . . ?
C15 Fe1 C17 68.3(4) . . ?
C10 Fe1 C17 137.9(4) . . ?
C18 Fe1 C17 40.3(4) . . ?
C12 Fe1 C17 113.8(5) . . ?
C11 Fe1 C17 112.7(4) . . ?
C16 Fe1 C17 39.9(4) . . ?
C19 Fe2 C24 109.1(3) . . ?
C19 Fe2 C28 108.5(4) . . ?
C24 Fe2 C28 41.3(3) . . ?
C19 Fe2 C23 41.5(4) . . ?
C24 Fe2 C23 107.3(4) . . ?
C28 Fe2 C23 135.1(4) . . ?
C19 Fe2 C25 139.9(4) . . ?
C24 Fe2 C25 41.8(4) . . ?
C28 Fe2 C25 69.1(4) . . ?
C23 Fe2 C25 110.7(4) . . ?
C19 Fe2 C20 41.8(4) . . ?
C24 Fe2 C20 140.7(4) . . ?
C28 Fe2 C20 112.7(4) . . ?
C23 Fe2 C20 69.3(4) . . ?
C25 Fe2 C20 177.5(4) . . ?
C19 Fe2 C26 176.8(4) . . ?
C24 Fe2 C26 69.4(4) . . ?
C28 Fe2 C26 68.5(4) . . ?
C23 Fe2 C26 141.3(4) . . ?
C25 Fe2 C26 40.6(4) . . ?
C20 Fe2 C26 138.0(4) . . ?
C19 Fe2 C22 69.6(4) . . ?
C24 Fe2 C22 134.7(4) . . ?
C28 Fe2 C22 175.3(4) . . ?
C23 Fe2 C22 40.7(4) . . ?
C25 Fe2 C22 109.5(4) . . ?
C20 Fe2 C22 68.9(4) . . ?
C26 Fe2 C22 113.5(4) . . ?
C19 Fe2 C27 136.1(4) . . ?
C24 Fe2 C27 68.9(4) . . ?
C28 Fe2 C27 40.1(4) . . ?
C23 Fe2 C27 175.2(4) . . ?
C25 Fe2 C27 68.6(4) . . ?
C20 Fe2 C27 111.6(4) . . ?
C26 Fe2 C27 40.9(4) . . ?
C22 Fe2 C27 144.1(4) . . ?
C19 Fe2 C21 68.7(4) . . ?
C24 Fe2 C21 174.9(4) . . ?
C28 Fe2 C21 143.5(4) . . ?
C23 Fe2 C21 67.9(4) . . ?
C25 Fe2 C21 137.3(4) . . ?
C20 Fe2 C21 40.2(4) . . ?
C26 Fe2 C21 113.0(4) . . ?
C22 Fe2 C21 40.4(4) . . ?
C27 Fe2 C21 116.0(4) . . ?
C1A P1 C9 102.4(4) . . ?
C1A P1 C1B 103.9(4) . . ?
C9 P1 C1B 102.0(4) . . ?
C1A P1 Pt1 114.9(3) . . ?
C9 P1 Pt1 119.6(3) . . ?
C1B P1 Pt1 112.1(3) . . ?
C14 P2 C1C 105.5(4) . . ?
C14 P2 C1D 100.8(4) . . ?
C1C P2 C1D 104.8(4) . . ?
C14 P2 Pt1 116.9(3) . . ?
C1C P2 Pt1 113.6(3) . . ?
C1D P2 Pt1 113.7(3) . . ?
C1E P3 C1F 108.4(4) . . ?
C1E P3 C19 99.8(4) . . ?
C1F P3 C19 102.8(4) . . ?
C1E P3 Pt2 110.7(3) . . ?
C1F P3 Pt2 111.9(3) . . ?
C19 P3 Pt2 121.9(3) . . ?
C24 P4 C1H 106.2(4) . . ?
C24 P4 C1G 100.1(4) . . ?
C1H P4 C1G 103.4(4) . . ?
C24 P4 Pt2 116.5(3) . . ?
C1H P4 Pt2 112.7(3) . . ?
C1G P4 Pt2 116.4(3) . . ?
C1 S1 C4 93.7(4) . . ?
C8 S2 C5 93.5(4) . . ?
C2 C1 S1 109.1(6) . . ?
C2 C1 Pt1 130.6(6) . . ?
S1 C1 Pt1 120.3(4) . . ?
C1 C2 C3 114.7(8) . . ?
C4 C3 C2 113.1(8) . . ?
C3 C4 C5 131.2(8) . . ?
C3 C4 S1 109.4(6) . . ?
C5 C4 S1 119.3(7) . . ?
C6 C5 C4 129.7(8) . . ?
C6 C5 S2 109.3(6) . . ?
C4 C5 S2 121.0(7) . . ?
C5 C6 C7 114.0(8) . . ?
C8 C7 C6 114.2(8) . . ?
C7 C8 S2 109.0(6) . . ?
C7 C8 Pt2 132.2(6) . . ?
S2 C8 Pt2 118.7(5) . . ?
C13 C9 C10 107.0(8) . . ?
C13 C9 P1 126.0(7) . . ?
C10 C9 P1 126.9(8) . . ?
C13 C9 Fe1 69.2(5) . . ?
C10 C9 Fe1 70.5(5) . . ?
P1 C9 Fe1 123.0(4) . . ?
C11 C10 C9 107.3(10) . . ?
C11 C10 Fe1 70.5(6) . . ?
C9 C10 Fe1 68.0(5) . . ?
C12 C11 C10 109.3(9) . . ?
C12 C11 Fe1 70.0(6) . . ?
C10 C11 Fe1 68.9(5) . . ?
C11 C12 C13 108.2(10) . . ?
C11 C12 Fe1 70.5(7) . . ?
C13 C12 Fe1 67.8(5) . . ?
C12 C13 C9 108.1(9) . . ?
C12 C13 Fe1 71.2(6) . . ?
C9 C13 Fe1 69.0(5) . . ?
C15 C14 C18 107.6(8) . . ?
C15 C14 P2 124.7(7) . . ?
C18 C14 P2 127.7(7) . . ?
C15 C14 Fe1 70.0(5) . . ?
C18 C14 Fe1 70.1(5) . . ?
P2 C14 Fe1 125.5(4) . . ?
C16 C15 C14 107.6(9) . . ?
C16 C15 Fe1 71.0(6) . . ?
C14 C15 Fe1 68.7(5) . . ?
C17 C16 C15 108.9(9) . . ?
C17 C16 Fe1 70.2(6) . . ?
C15 C16 Fe1 68.5(5) . . ?
C16 C17 C18 108.5(9) . . ?
C16 C17 Fe1 69.9(6) . . ?
C18 C17 Fe1 68.8(5) . . ?
C17 C18 C14 107.3(9) . . ?
C17 C18 Fe1 70.8(5) . . ?
C14 C18 Fe1 68.0(5) . . ?
C23 C19 C20 107.4(8) . . ?
C23 C19 P3 125.2(7) . . ?
C20 C19 P3 127.4(7) . . ?
C23 C19 Fe2 70.1(5) . . ?
C20 C19 Fe2 70.5(5) . . ?
P3 C19 Fe2 122.1(4) . . ?
C21 C20 C19 107.4(9) . . ?
C21 C20 Fe2 71.2(5) . . ?
C19 C20 Fe2 67.8(5) . . ?
C20 C21 C22 109.3(9) . . ?
C20 C21 Fe2 68.5(5) . . ?
C22 C21 Fe2 69.2(6) . . ?
C23 C22 C21 107.2(9) . . ?
C23 C22 Fe2 68.5(5) . . ?
C21 C22 Fe2 70.5(6) . . ?
C22 C23 C19 108.8(9) . . ?
C22 C23 Fe2 70.8(6) . . ?
C19 C23 Fe2 68.3(5) . . ?
C28 C24 C25 106.9(7) . . ?
C28 C24 P4 124.7(7) . . ?
C25 C24 P4 128.4(7) . . ?
C28 C24 Fe2 69.8(5) . . ?
C25 C24 Fe2 69.9(5) . . ?
P4 C24 Fe2 126.3(4) . . ?
C26 C25 C24 108.2(9) . . ?
C26 C25 Fe2 70.7(5) . . ?
C24 C25 Fe2 68.3(5) . . ?
C25 C26 C27 107.7(9) . . ?
C25 C26 Fe2 68.7(5) . . ?
C27 C26 Fe2 69.9(6) . . ?
C28 C27 C26 107.6(9) . . ?
C28 C27 Fe2 68.2(5) . . ?
C26 C27 Fe2 69.1(6) . . ?
C27 C28 C24 109.6(8) . . ?
C27 C28 Fe2 71.8(6) . . ?
C24 C28 Fe2 68.9(5) . . ?
C6A C1A C2A 118.5(9) . . ?
C6A C1A P1 119.9(7) . . ?
C2A C1A P1 121.5(7) . . ?
C3A C2A C1A 122.7(11) . . ?
C2A C3A C4A 117.4(11) . . ?
C5A C4A C3A 122.0(11) . . ?
C4A C5A C6A 119.1(11) . . ?
C1A C6A C5A 120.2(9) . . ?
C2B C1B C6B 118.7(8) . . ?
C2B C1B P1 120.4(7) . . ?
C6B C1B P1 120.9(7) . . ?
C1B C2B C3B 121.0(10) . . ?
C4B C3B C2B 119.2(11) . . ?
C3B C4B C5B 121.2(10) . . ?
C4B C5B C6B 119.5(10) . . ?
C1B C6B C5B 120.4(10) . . ?
C6C C1C C2C 118.3(8) . . ?
C6C C1C P2 122.0(7) . . ?
C2C C1C P2 119.7(6) . . ?
C3C C2C C1C 120.4(8) . . ?
C4C C3C C2C 119.9(9) . . ?
C3C C4C C5C 120.6(9) . . ?
C4C C5C C6C 120.3(9) . . ?
C5C C6C C1C 120.5(9) . . ?
C6D C1D C2D 118.3(8) . . ?
C6D C1D P2 119.8(7) . . ?
C2D C1D P2 121.8(7) . . ?
C3D C2D C1D 120.3(10) . . ?
C4D C3D C2D 119.6(11) . . ?
C3D C4D C5D 121.3(10) . . ?
C4D C5D C6D 120.1(12) . . ?
C1D C6D C5D 120.4(10) . . ?
C2E C1E C6E 117.3(10) . . ?
C2E C1E P3 119.8(8) . . ?
C6E C1E P3 122.9(8) . . ?
C1E C2E C3E 121.5(12) . . ?
C4E C3E C2E 121.4(13) . . ?
C3E C4E C5E 119.7(12) . . ?
C4E C5E C6E 120.0(12) . . ?
C1E C6E C5E 120.1(12) . . ?
C6F C1F C2F 118.4(8) . . ?
C6F C1F P3 119.1(6) . . ?
C2F C1F P3 122.4(7) . . ?
C3F C2F C1F 119.6(9) . . ?
C4F C3F C2F 121.3(9) . . ?
C3F C4F C5F 119.3(9) . . ?
C6F C5F C4F 120.7(10) . . ?
C5F C6F C1F 120.7(8) . . ?
C6G C1G C2G 119.5(8) . . ?
C6G C1G P4 120.7(7) . . ?
C2G C1G P4 119.8(7) . . ?
C3G C2G C1G 120.1(10) . . ?
C4G C3G C2G 119.4(10) . . ?
C5G C4G C3G 120.4(10) . . ?
C4G C5G C6G 120.7(11) . . ?
C1G C6G C5G 119.8(10) . . ?
C6H C1H C2H 119.3(9) . . ?
C6H C1H P4 121.2(7) . . ?
C2H C1H P4 119.5(7) . . ?
C1H C2H C3H 119.9(9) . . ?
C4H C3H C2H 119.9(10) . . ?
C5H C4H C3H 120.4(10) . . ?
C4H C5H C6H 120.2(10) . . ?
C1H C6H C5H 120.4(10) . . ?
Cl1A C1S Cl1C 110.9(7) . . ?
Cl1A C1S Cl1B 113.6(7) . . ?
Cl1C C1S Cl1B 111.9(7) . . ?
Cl2A C2S Cl2C 111.4(8) . . ?
Cl2A C2S Cl2B 108.7(9) . . ?
Cl2C C2S Cl2B 107.6(8) . . ?
Cl3E C3S Cl3C 47.9(9) . . ?
Cl3E C3S Cl3A 126.9(12) . . ?
Cl3C C3S Cl3A 127.9(11) . . ?
Cl3E C3S Cl3B 50.5(10) . . ?
Cl3C C3S Cl3B 98.3(8) . . ?
Cl3A C3S Cl3B 96.1(7) . . ?
Cl3E C3S Cl3D 102.2(10) . . ?
Cl3C C3S Cl3D 54.9(7) . . ?
Cl3A C3S Cl3D 92.2(7) . . ?
Cl3B C3S Cl3D 150.0(8) . . ?
Cl4C C4S Cl4A 111.8(9) . . ?
Cl4C C4S Cl4B 112.0(9) . . ?
Cl4A C4S Cl4B 106.8(10) . . ?
Cl5C C5S Cl5B 110.3(13) . . ?
Cl5C C5S Cl5A 111.2(13) . . ?
Cl5B C5S Cl5A 115.9(13) . . ?
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 C1 2.042(7) . ?
Pt1 P2 2.232(2) . ?
Pt1 P1 2.345(2) . ?
Pt1 Br1 2.4759(10) . ?
Pt2 C8 2.036(7) . ?
Pt2 P4 2.234(2) . ?
Pt2 P3 2.336(2) . ?
Pt2 Br2 2.4760(11) . ?
Fe1 C9 1.997(9) . ?
Fe1 C13 2.001(10) . ?
Fe1 C14 2.005(8) . ?
Fe1 C15 2.022(9) . ?
Fe1 C10 2.031(9) . ?
Fe1 C18 2.033(9) . ?
Fe1 C12 2.046(11) . ?
Fe1 C11 2.052(9) . ?
Fe1 C16 2.055(11) . ?
Fe1 C17 2.059(9) . ?
Fe2 C19 1.999(8) . ?
Fe2 C24 2.002(8) . ?
Fe2 C28 2.014(10) . ?
Fe2 C23 2.023(10) . ?
Fe2 C25 2.025(9) . ?
Fe2 C20 2.035(9) . ?
Fe2 C26 2.050(10) . ?
Fe2 C22 2.054(11) . ?
Fe2 C27 2.061(10) . ?
Fe2 C21 2.071(9) . ?
P1 C1A 1.821(9) . ?
P1 C9 1.822(9) . ?
P1 C1B 1.843(9) . ?
P2 C14 1.802(9) . ?
P2 C1C 1.808(9) . ?
P2 C1D 1.832(8) . ?
P3 C1E 1.813(9) . ?
P3 C1F 1.815(9) . ?
P3 C19 1.822(9) . ?
P4 C24 1.804(8) . ?
P4 C1H 1.818(9) . ?
P4 C1G 1.842(8) . ?
S1 C1 1.724(8) . ?
S1 C4 1.745(8) . ?
S2 C8 1.733(8) . ?
S2 C5 1.744(8) . ?
C1 C2 1.357(11) . ?
C2 C3 1.432(11) . ?
C3 C4 1.355(12) . ?
C4 C5 1.457(12) . ?
C5 C6 1.332(12) . ?
C6 C7 1.438(12) . ?
C7 C8 1.345(12) . ?
C9 C13 1.427(13) . ?
C9 C10 1.428(12) . ?
C10 C11 1.418(15) . ?
C11 C12 1.386(16) . ?
C12 C13 1.415(13) . ?
C14 C15 1.421(13) . ?
C14 C18 1.441(13) . ?
C15 C16 1.410(13) . ?
C16 C17 1.404(16) . ?
C17 C18 1.410(14) . ?
C19 C23 1.427(12) . ?
C19 C20 1.438(12) . ?
C20 C21 1.413(14) . ?
C21 C22 1.424(15) . ?
C22 C23 1.418(14) . ?
C24 C28 1.415(12) . ?
C24 C25 1.435(12) . ?
C25 C26 1.414(13) . ?
C26 C27 1.437(14) . ?
C27 C28 1.397(12) . ?
C1A C6A 1.377(13) . ?
C1A C2A 1.396(12) . ?
C2A C3A 1.352(15) . ?
C3A C4A 1.392(18) . ?
C4A C5A 1.371(17) . ?
C5A C6A 1.389(14) . ?
C1B C2B 1.374(13) . ?
C1B C6B 1.380(13) . ?
C2B C3B 1.384(13) . ?
C3B C4B 1.360(15) . ?
C4B C5B 1.360(16) . ?
C5B C6B 1.388(13) . ?
C1C C6C 1.390(11) . ?
C1C C2C 1.396(11) . ?
C2C C3C 1.388(13) . ?
C3C C4C 1.363(13) . ?
C4C C5C 1.368(13) . ?
C5C C6C 1.378(13) . ?
C1D C6D 1.373(14) . ?
C1D C2D 1.401(12) . ?
C2D C3D 1.399(13) . ?
C3D C4D 1.341(17) . ?
C4D C5D 1.363(17) . ?
C5D C6D 1.390(14) . ?
C1E C2E 1.374(14) . ?
C1E C6E 1.402(15) . ?
C2E C3E 1.386(15) . ?
C3E C4E 1.327(17) . ?
C4E C5E 1.381(19) . ?
C5E C6E 1.405(17) . ?
C1F C6F 1.378(12) . ?
C1F C2F 1.404(11) . ?
C2F C3F 1.377(13) . ?
C3F C4F 1.355(15) . ?
C4F C5F 1.379(14) . ?
C5F C6F 1.368(13) . ?
C1G C6G 1.370(13) . ?
C1G C2G 1.397(12) . ?
C2G C3G 1.389(13) . ?
C3G C4G 1.374(16) . ?
C4G C5G 1.365(16) . ?
C5G C6G 1.385(13) . ?
C1H C6H 1.377(13) . ?
C1H C2H 1.380(12) . ?
C2H C3H 1.387(13) . ?
C3H C4H 1.381(15) . ?
C4H C5H 1.348(15) . ?
C5H C6H 1.387(14) . ?
C1S Cl1A 1.710(11) . ?
C1S Cl1C 1.711(11) . ?
C1S Cl1B 1.718(11) . ?
C2S Cl2A 1.696(12) . ?
C2S Cl2C 1.703(13) . ?
C2S Cl2B 1.715(14) . ?
C3S Cl3E 1.575(13) . ?
C3S Cl3C 1.642(12) . ?
C3S Cl3A 1.656(12) . ?
C3S Cl3B 1.949(13) . ?
C3S Cl3D 1.957(14) . ?
C4S Cl4C 1.666(13) . ?
C4S Cl4A 1.699(13) . ?
C4S Cl4B 1.700(13) . ?
Cl5A C5S 1.699(16) . ?
Cl5B C5S 1.686(17) . ?
Cl5C C5S 1.682(17) . ?
