#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312431.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_4312431
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            'C165 H129 Cl3 F12 Fe4 N4 O24 P8 Pt4 S4'
_chemical_formula_weight         4265.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.189(4)
_cell_angle_beta                 105.355(4)
_cell_angle_gamma                105.829(4)
_cell_formula_units_Z            1
_cell_length_a                   13.081(3)
_cell_length_b                   19.233(4)
_cell_length_c                   20.302(4)
_cell_measurement_reflns_used    1473
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      18.42
_cell_measurement_theta_min      2.20
_cell_volume                     4539.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1990
_diffrn_reflns_av_sigmaI/netI    0.2451
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   'Sadabs, (sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2098
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.734
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         15968
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2245
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.761
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.3014
_reflns_number_gt                7017
_reflns_number_total             15968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034690usi20030619_111517.cif
_cod_data_source_block           3036
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        4539.3(15)
_cod_database_code               4312431
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.11575(7) 0.85344(5) 0.24999(4) 0.0444(3) Uani 1 1 d . . .
Pt2 Pt 0.65041(7) 0.67596(5) -0.20772(4) 0.0426(3) Uani 1 1 d . . .
Fe1 Fe 1.3353(3) 0.75097(18) 0.34022(16) 0.0491(8) Uani 1 1 d . . .
Fe2 Fe 0.4330(3) 0.46379(19) -0.35161(17) 0.0610(10) Uani 1 1 d . . .
P1 P 1.0702(5) 0.7388(3) 0.2683(3) 0.0447(15) Uani 1 1 d . . .
P2 P 1.2713(5) 0.9104(3) 0.3507(3) 0.0435(14) Uani 1 1 d . . .
P3 P 0.5587(5) 0.6474(3) -0.3255(3) 0.0510(16) Uani 1 1 d . . .
P4 P 0.5657(5) 0.5689(3) -0.1840(3) 0.0460(15) Uani 1 1 d . . .
N1 N 0.9857(15) 0.8132(9) 0.1531(10) 0.047(5) Uani 1 1 d . . .
N2 N 0.7362(16) 0.7822(11) -0.2101(8) 0.052(5) Uani 1 1 d . . .
O1 O 0.7563(12) 0.7048(8) -0.1052(8) 0.053(4) Uani 1 1 d . . .
O2 O 0.6728(14) 0.7851(9) -0.0664(7) 0.058(4) Uani 1 1 d . . .
O3 O 0.8426(12) 1.0433(9) -0.2265(8) 0.056(4) Uani 1 1 d . . .
O4 O 0.9878(15) 1.0130(10) -0.2456(9) 0.075(5) Uani 1 1 d . . .
C1 C 0.746(2) 0.7536(13) -0.0585(14) 0.055(6) Uani 1 1 d . . .
C2 C 1.010(2) 0.7829(15) 0.0958(12) 0.085(10) Uani 1 1 d . . .
H2 H 1.0797 0.7757 0.1018 0.102 Uiso 1 1 calc R . .
C3 C 0.931(2) 0.7624(14) 0.0276(12) 0.065(7) Uani 1 1 d . . .
H3 H 0.9456 0.7391 -0.0122 0.078 Uiso 1 1 calc R . .
C4 C 0.832(2) 0.7762(12) 0.0186(11) 0.049(6) Uani 1 1 d . . .
C5 C 0.8087(18) 0.8065(13) 0.0771(13) 0.061(7) Uani 1 1 d . . .
H5 H 0.7394 0.8141 0.0725 0.073 Uiso 1 1 calc R . .
C6 C 0.891(2) 0.8258(14) 0.1440(11) 0.060(7) Uani 1 1 d . . .
H6 H 0.8770 0.8491 0.1843 0.072 Uiso 1 1 calc R . .
C7 C 0.903(2) 0.9983(13) -0.2300(12) 0.057(7) Uani 1 1 d . . .
C8 C 0.687(2) 0.8355(14) -0.2081(13) 0.060(7) Uani 1 1 d . . .
H8 H 0.6147 0.8230 -0.2047 0.072 Uiso 1 1 calc R . .
C9 C 0.7391(18) 0.9092(12) -0.2110(13) 0.055(7) Uani 1 1 d . . .
H9 H 0.7025 0.9450 -0.2091 0.066 Uiso 1 1 calc R . .
C10 C 0.8461(18) 0.9267(13) -0.2168(11) 0.051(6) Uani 1 1 d . . .
C11 C 0.901(2) 0.8715(13) -0.2185(13) 0.063(7) Uani 1 1 d . . .
H11 H 0.9738 0.8819 -0.2223 0.076 Uiso 1 1 calc R . .
C12 C 0.8390(19) 0.7991(13) -0.2140(12) 0.056(6) Uani 1 1 d . . .
H12 H 0.8731 0.7620 -0.2140 0.067 Uiso 1 1 calc R . .
C14 C 1.184(2) 0.7039(12) 0.2674(13) 0.061(7) Uani 1 1 d . . .
C15 C 1.261(2) 0.7310(13) 0.2344(12) 0.059(7) Uani 1 1 d . . .
H15 H 1.2611 0.7694 0.2081 0.070 Uiso 1 1 calc R . .
C16 C 1.346(2) 0.6943(14) 0.2489(13) 0.075(8) Uani 1 1 d . . .
H16 H 1.4147 0.7046 0.2348 0.090 Uiso 1 1 calc R . .
C17 C 1.317(2) 0.6442(16) 0.2857(13) 0.069(7) Uani 1 1 d . . .
H17 H 1.3601 0.6127 0.3032 0.083 Uiso 1 1 calc R . .
C18 C 1.214(2) 0.6465(12) 0.2960(11) 0.057(7) Uani 1 1 d . . .
H18 H 1.1737 0.6167 0.3218 0.068 Uiso 1 1 calc R . .
C19 C 1.3522(17) 0.8550(12) 0.3904(10) 0.041(5) Uani 1 1 d . . .
C20 C 1.325(2) 0.8088(12) 0.4330(12) 0.055(6) Uani 1 1 d . . .
H20 H 1.2590 0.7996 0.4497 0.066 Uiso 1 1 calc R . .
C21 C 1.4116(19) 0.7781(14) 0.4464(11) 0.054(6) Uani 1 1 d . . .
H21 H 1.4131 0.7401 0.4730 0.065 Uiso 1 1 calc R . .
C22 C 1.494(2) 0.8056(12) 0.4186(10) 0.053(6) Uani 1 1 d . . .
H22 H 1.5632 0.7932 0.4223 0.064 Uiso 1 1 calc R . .
C23 C 1.456(2) 0.8557(12) 0.3827(11) 0.051(6) Uani 1 1 d . . .
H23 H 1.4954 0.8850 0.3563 0.062 Uiso 1 1 calc R . .
C24 C 0.522(2) 0.5509(13) -0.3745(11) 0.057(7) Uani 1 1 d . . .
C25 C 0.422(2) 0.5070(18) -0.4347(12) 0.088(10) Uani 1 1 d . . .
H25 H 0.3612 0.5242 -0.4583 0.105 Uiso 1 1 calc R . .
C26 C 0.432(3) 0.429(2) -0.4562(14) 0.105(12) Uani 1 1 d . . .
H26 H 0.3739 0.3852 -0.4945 0.125 Uiso 1 1 calc R . .
C27 C 0.530(3) 0.4291(14) -0.4091(13) 0.089(10) Uani 1 1 d . . .
H27 H 0.5551 0.3852 -0.4082 0.106 Uiso 1 1 calc R . .
C28 C 0.587(2) 0.5043(12) -0.3599(11) 0.054(6) Uani 1 1 d . . .
H28 H 0.6591 0.5201 -0.3203 0.065 Uiso 1 1 calc R . .
C29 C 0.4465(16) 0.4947(14) -0.2489(12) 0.060(7) Uani 1 1 d . . .
C30 C 0.434(2) 0.4159(12) -0.2690(13) 0.063(7) Uani 1 1 d . . .
H30 H 0.4896 0.3931 -0.2482 0.076 Uiso 1 1 calc R . .
C31 C 0.329(2) 0.3768(13) -0.3289(13) 0.068(8) Uani 1 1 d . . .
H31 H 0.2981 0.3226 -0.3559 0.081 Uiso 1 1 calc R . .
C32 C 0.278(2) 0.4330(16) -0.3393(14) 0.084(10) Uani 1 1 d . . .
H32 H 0.2061 0.4232 -0.3775 0.101 Uiso 1 1 calc R . .
C33 C 0.3475(19) 0.5058(13) -0.2916(12) 0.069(8) Uani 1 1 d . . .
H33 H 0.3317 0.5536 -0.2885 0.082 Uiso 1 1 calc R . .
C1A C 0.9473(19) 0.6670(12) 0.1997(10) 0.043(5) Uani 1 1 d . . .
C2A C 0.960(2) 0.6285(17) 0.1414(15) 0.098(11) Uani 1 1 d . . .
H2A H 1.0308 0.6404 0.1357 0.118 Uiso 1 1 calc R . .
C3A C 0.866(3) 0.5701(18) 0.0888(16) 0.101(12) Uani 1 1 d . . .
H3A H 0.8753 0.5441 0.0478 0.121 Uiso 1 1 calc R . .
C4A C 0.767(3) 0.5515(13) 0.0962(14) 0.083(10) Uani 1 1 d . . .
H4A H 0.7062 0.5106 0.0622 0.100 Uiso 1 1 calc R . .
C5A C 0.752(2) 0.5922(17) 0.1538(14) 0.089(10) Uani 1 1 d . . .
H5A H 0.6804 0.5817 0.1581 0.106 Uiso 1 1 calc R . .
C6A C 0.844(2) 0.6491(13) 0.2059(13) 0.065(7) Uani 1 1 d . . .
H6A H 0.8340 0.6758 0.2463 0.078 Uiso 1 1 calc R . .
C1B C 1.0402(16) 0.7392(12) 0.3506(11) 0.044(6) Uani 1 1 d . . .
C2B C 1.0240(19) 0.8044(14) 0.3862(12) 0.060(7) Uani 1 1 d . . .
H2B H 1.0269 0.8449 0.3664 0.072 Uiso 1 1 calc R . .
C3B C 1.004(2) 0.8082(18) 0.4499(18) 0.084(9) Uani 1 1 d . . .
H3B H 0.9936 0.8514 0.4736 0.101 Uiso 1 1 calc R . .
C4B C 0.999(2) 0.7511(19) 0.4778(14) 0.078(9) Uani 1 1 d . . .
H4B H 0.9883 0.7549 0.5221 0.094 Uiso 1 1 calc R . .
C5B C 1.0109(17) 0.6856(18) 0.4425(14) 0.076(9) Uani 1 1 d . . .
H5B H 1.0042 0.6452 0.4626 0.091 Uiso 1 1 calc R . .
C6B C 1.0321(19) 0.6778(15) 0.3778(14) 0.067(7) Uani 1 1 d . . .
H6B H 1.0403 0.6336 0.3542 0.080 Uiso 1 1 calc R . .
C1C C 1.2414(17) 0.9621(12) 0.4254(10) 0.045(6) Uani 1 1 d . . .
C2C C 1.3024(18) 0.9717(12) 0.4960(12) 0.053(6) Uani 1 1 d . . .
H2C H 1.3610 0.9520 0.5076 0.064 Uiso 1 1 calc R . .
C3C C 1.273(2) 1.0121(14) 0.5495(11) 0.064(7) Uani 1 1 d . . .
H3C H 1.3155 1.0218 0.5976 0.077 Uiso 1 1 calc R . .
C4C C 1.183(2) 1.0377(15) 0.5332(12) 0.066(7) Uani 1 1 d . . .
H4C H 1.1618 1.0618 0.5694 0.079 Uiso 1 1 calc R . .
C5C C 1.126(2) 1.0270(12) 0.4630(13) 0.063(7) Uani 1 1 d . . .
H5C H 1.0670 1.0460 0.4520 0.076 Uiso 1 1 calc R . .
C6C C 1.151(2) 0.9899(12) 0.4075(13) 0.055(6) Uani 1 1 d . . .
H6C H 1.1104 0.9833 0.3597 0.066 Uiso 1 1 calc R . .
C1D C 1.3765(16) 0.9786(12) 0.3324(11) 0.046(6) Uani 1 1 d . . .
C2D C 1.4428(18) 1.0504(12) 0.3812(12) 0.051(6) Uani 1 1 d . . .
H2D H 1.4287 1.0648 0.4240 0.062 Uiso 1 1 calc R . .
C3D C 1.528(2) 1.1001(13) 0.3675(12) 0.060(7) Uani 1 1 d . . .
H3D H 1.5699 1.1480 0.3999 0.071 Uiso 1 1 calc R . .
C4D C 1.5486(19) 1.0785(14) 0.3071(16) 0.071(8) Uani 1 1 d . . .
H4D H 1.6061 1.1124 0.2978 0.085 Uiso 1 1 calc R . .
C5D C 1.488(2) 1.0075(15) 0.2573(14) 0.069(8) Uani 1 1 d . . .
H5D H 1.5097 0.9939 0.2173 0.083 Uiso 1 1 calc R . .
C6D C 1.400(2) 0.9580(17) 0.2657(11) 0.077(9) Uani 1 1 d . . .
H6D H 1.3547 0.9124 0.2302 0.093 Uiso 1 1 calc R . .
C1E C 0.6530(19) 0.7012(13) -0.3663(11) 0.051(6) Uani 1 1 d . . .
C2E C 0.746(2) 0.6805(14) -0.3714(11) 0.051(6) Uani 1 1 d . . .
H2E H 0.7589 0.6394 -0.3565 0.061 Uiso 1 1 calc R . .
C3E C 0.815(2) 0.7202(15) -0.3977(14) 0.064(7) Uani 1 1 d . . .
H3E H 0.8761 0.7059 -0.4036 0.077 Uiso 1 1 calc R . .
C4E C 0.800(2) 0.7837(17) -0.4172(16) 0.077(8) Uani 1 1 d . . .
H4E H 0.8509 0.8099 -0.4364 0.093 Uiso 1 1 calc R . .
C5E C 0.716(2) 0.8093(14) -0.4099(13) 0.069(8) Uani 1 1 d . . .
H5E H 0.7081 0.8523 -0.4234 0.082 Uiso 1 1 calc R . .
C6E C 0.6367(19) 0.7673(14) -0.3802(12) 0.062(7) Uani 1 1 d . . .
H6E H 0.5788 0.7833 -0.3709 0.074 Uiso 1 1 calc R . .
C1F C 0.434(2) 0.6716(16) -0.3465(14) 0.066(7) Uani 1 1 d . . .
C2F C 0.4024(19) 0.7025(14) -0.2908(16) 0.069(8) Uani 1 1 d . . .
H2F H 0.4464 0.7090 -0.2437 0.082 Uiso 1 1 calc R . .
C3F C 0.306(3) 0.7243(18) -0.3030(19) 0.093(11) Uani 1 1 d . . .
H3F H 0.2873 0.7443 -0.2637 0.111 Uiso 1 1 calc R . .
C4F C 0.244(3) 0.718(2) -0.365(3) 0.123(18) Uani 1 1 d . . .
H4F H 0.1809 0.7330 -0.3713 0.147 Uiso 1 1 calc R . .
C5F C 0.275(2) 0.6844(19) -0.429(3) 0.133(19) Uani 1 1 d . . .
H5F H 0.2300 0.6775 -0.4763 0.159 Uiso 1 1 calc R . .
C6F C 0.368(2) 0.6658(17) -0.4171(14) 0.091(10) Uani 1 1 d . . .
H6F H 0.3905 0.6485 -0.4556 0.109 Uiso 1 1 calc R . .
C1G C 0.6682(19) 0.5248(12) -0.1506(10) 0.050(6) Uani 1 1 d . . .
C2G C 0.6439(19) 0.4678(10) -0.1167(10) 0.042(5) Uani 1 1 d . . .
H2G H 0.5723 0.4511 -0.1121 0.050 Uiso 1 1 calc R . .
C3G C 0.720(2) 0.4369(14) -0.0909(12) 0.061(7) Uani 1 1 d . . .
H3G H 0.7005 0.3995 -0.0684 0.074 Uiso 1 1 calc R . .
C4G C 0.821(3) 0.4571(14) -0.0959(12) 0.067(8) Uani 1 1 d . . .
H4G H 0.8740 0.4357 -0.0756 0.080 Uiso 1 1 calc R . .
C5G C 0.851(2) 0.5122(16) -0.1327(14) 0.072(8) Uani 1 1 d . . .
H5G H 0.9224 0.5253 -0.1384 0.087 Uiso 1 1 calc R . .
C6G C 0.7756(17) 0.5455(12) -0.1595(12) 0.048(6) Uani 1 1 d . . .
H6G H 0.7945 0.5818 -0.1834 0.057 Uiso 1 1 calc R . .
C1H C 0.517(2) 0.6006(11) -0.1098(13) 0.050(6) Uani 1 1 d . . .
C2H C 0.4202(19) 0.6171(13) -0.1234(13) 0.052(6) Uani 1 1 d . . .
H2H H 0.3721 0.6070 -0.1703 0.062 Uiso 1 1 calc R . .
C3H C 0.395(2) 0.6500(15) -0.064(2) 0.096(11) Uani 1 1 d . . .
H3H H 0.3279 0.6608 -0.0713 0.115 Uiso 1 1 calc R . .
C4H C 0.473(3) 0.6676(16) 0.0086(18) 0.095(11) Uani 1 1 d . . .
H4H H 0.4603 0.6935 0.0482 0.114 Uiso 1 1 calc R . .
C5H C 0.560(3) 0.6458(15) 0.0161(15) 0.082(9) Uani 1 1 d . . .
H5H H 0.6071 0.6538 0.0628 0.098 Uiso 1 1 calc R . .
C6H C 0.589(2) 0.6130(14) -0.0371(12) 0.062(7) Uani 1 1 d . . .
H6H H 0.6532 0.5984 -0.0281 0.075 Uiso 1 1 calc R . .
S1 S 0.6327(10) 0.8652(8) 0.2225(7) 0.145(4) Uani 1 1 d . . .
O5 O 0.685(2) 0.9287(13) 0.2856(11) 0.145(11) Uani 1 1 d . . .
O6 O 0.5110(18) 0.8311(16) 0.2019(14) 0.141(10) Uani 1 1 d . . .
O7 O 0.671(2) 0.8662(16) 0.1634(11) 0.132(10) Uani 1 1 d . . .
C34 C 0.674(2) 0.7952(17) 0.2563(15) 0.069(7) Uani 1 1 d U . .
F1 F 0.6491(19) 0.7881(12) 0.3163(12) 0.140(7) Uani 1 1 d . . .
F2 F 0.7903(18) 0.8203(13) 0.2795(11) 0.136(7) Uani 1 1 d . . .
F3 F 0.624(3) 0.7299(16) 0.2000(13) 0.227(15) Uani 1 1 d . . .
S2 S 0.9364(17) 0.5706(14) 0.6755(15) 0.83(6) Uani 1 1 d D . .
O8 O 0.902(4) 0.602(3) 0.731(2) 0.41(4) Uani 1 1 d DU . .
O9 O 0.850(3) 0.5043(18) 0.6217(18) 0.30(3) Uani 1 1 d DU . .
O10 O 0.996(3) 0.625(2) 0.647(3) 0.37(3) Uani 1 1 d DU . .
C35 C 1.039(2) 0.533(2) 0.716(2) 0.29(4) Uiso 1 1 d D . .
F4 F 0.984(4) 0.475(3) 0.739(4) 2.0(3) Uani 1 1 d DU . .
F5 F 1.079(4) 0.508(3) 0.663(3) 0.51(4) Uani 1 1 d DU . .
F6 F 1.123(3) 0.592(3) 0.772(2) 0.35(2) Uani 1 1 d DU . .
O1W O 0.305(3) 0.8035(19) 0.0873(19) 0.191(13) Uiso 1 1 d . . .
O2W O 0.151(3) 0.679(2) 0.019(2) 0.219(15) Uiso 1 1 d . . .
C1S C 0.898(4) 1.092(2) 0.269(2) 0.250 Uiso 0.50 1 d PD . .
H1S H 0.9627 1.0791 0.2610 0.300 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.893(3) 1.1836(19) 0.2752(18) 0.250 Uiso 0.50 1 d PD . .
Cl2 Cl 0.865(3) 1.0830(19) 0.3455(18) 0.250 Uiso 0.50 1 d PD . .
Cl3 Cl 0.761(3) 1.0452(19) 0.2070(18) 0.250 Uiso 0.50 1 d PD . .
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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N1 Pt1 O3 86.5(6) . 2_775 ?
N1 Pt1 P1 91.1(5) . . ?
O3 Pt1 P1 176.4(4) 2_775 . ?
N1 Pt1 P2 172.1(5) . . ?
O3 Pt1 P2 86.2(4) 2_775 . ?
P1 Pt1 P2 96.1(2) . . ?
O1 Pt2 N2 87.0(6) . . ?
O1 Pt2 P3 170.9(5) . . ?
N2 Pt2 P3 88.5(4) . . ?
O1 Pt2 P4 84.0(4) . . ?
N2 Pt2 P4 169.8(5) . . ?
P3 Pt2 P4 101.1(2) . . ?
C14 Fe1 C19 108.5(9) . . ?
C14 Fe1 C21 140.4(10) . . ?
C19 Fe1 C21 67.2(9) . . ?
C14 Fe1 C15 41.1(9) . . ?
C19 Fe1 C15 109.2(9) . . ?
C21 Fe1 C15 176.3(10) . . ?
C14 Fe1 C16 70.5(10) . . ?
C19 Fe1 C16 139.4(11) . . ?
C21 Fe1 C16 139.4(11) . . ?
C15 Fe1 C16 42.6(9) . . ?
C14 Fe1 C23 137.1(9) . . ?
C19 Fe1 C23 40.7(8) . . ?
C21 Fe1 C23 66.3(9) . . ?
C15 Fe1 C23 110.4(9) . . ?
C16 Fe1 C23 111.8(11) . . ?
C14 Fe1 C18 42.1(9) . . ?
C19 Fe1 C18 139.3(10) . . ?
C21 Fe1 C18 114.7(10) . . ?
C15 Fe1 C18 68.7(9) . . ?
C16 Fe1 C18 67.6(10) . . ?
C23 Fe1 C18 179.0(9) . . ?
C14 Fe1 C17 70.5(10) . . ?
C19 Fe1 C17 178.3(10) . . ?
C21 Fe1 C17 114.4(10) . . ?
C15 Fe1 C17 69.1(10) . . ?
C16 Fe1 C17 39.2(10) . . ?
C23 Fe1 C17 139.2(10) . . ?
C18 Fe1 C17 40.7(9) . . ?
C14 Fe1 C20 109.7(10) . . ?
C19 Fe1 C20 40.5(8) . . ?
C21 Fe1 C20 40.5(8) . . ?
C15 Fe1 C20 137.5(10) . . ?
C16 Fe1 C20 179.8(11) . . ?
C23 Fe1 C20 68.0(9) . . ?
C18 Fe1 C20 112.6(9) . . ?
C17 Fe1 C20 140.9(10) . . ?
C14 Fe1 C22 177.1(9) . . ?
C19 Fe1 C22 68.6(8) . . ?
C21 Fe1 C22 39.0(8) . . ?
C15 Fe1 C22 139.3(10) . . ?
C16 Fe1 C22 111.6(10) . . ?
C23 Fe1 C22 40.6(8) . . ?
C18 Fe1 C22 140.2(9) . . ?
C17 Fe1 C22 112.4(9) . . ?
C20 Fe1 C22 68.2(9) . . ?
C24 Fe2 C29 109.0(9) . . ?
C24 Fe2 C25 42.3(9) . . ?
C29 Fe2 C25 139.4(12) . . ?
C24 Fe2 C28 41.3(9) . . ?
C29 Fe2 C28 108.8(8) . . ?
C25 Fe2 C28 69.8(11) . . ?
C24 Fe2 C32 134.2(12) . . ?
C29 Fe2 C32 68.7(9) . . ?
C25 Fe2 C32 108.7(12) . . ?
C28 Fe2 C32 174.6(11) . . ?
C24 Fe2 C33 105.7(10) . . ?
C29 Fe2 C33 41.9(9) . . ?
C25 Fe2 C33 108.7(13) . . ?
C28 Fe2 C33 134.2(8) . . ?
C32 Fe2 C33 40.7(10) . . ?
C24 Fe2 C30 140.8(9) . . ?
C29 Fe2 C30 41.5(9) . . ?
C25 Fe2 C30 176.6(11) . . ?
C28 Fe2 C30 113.3(10) . . ?
C32 Fe2 C30 68.3(10) . . ?
C33 Fe2 C30 70.1(10) . . ?
C24 Fe2 C31 175.1(12) . . ?
C29 Fe2 C31 70.4(9) . . ?
C25 Fe2 C31 135.2(11) . . ?
C28 Fe2 C31 143.6(11) . . ?
C32 Fe2 C31 40.9(10) . . ?
C33 Fe2 C31 70.4(10) . . ?
C30 Fe2 C31 41.5(9) . . ?
C24 Fe2 C27 70.5(11) . . ?
C29 Fe2 C27 136.4(11) . . ?
C25 Fe2 C27 70.3(13) . . ?
C28 Fe2 C27 41.4(9) . . ?
C32 Fe2 C27 143.6(11) . . ?
C33 Fe2 C27 175.6(9) . . ?
C30 Fe2 C27 111.2(11) . . ?
C31 Fe2 C27 113.5(11) . . ?
C24 Fe2 C26 70.8(11) . . ?
C29 Fe2 C26 175.1(13) . . ?
C25 Fe2 C26 43.4(12) . . ?
C28 Fe2 C26 67.6(11) . . ?
C32 Fe2 C26 115.2(12) . . ?
C33 Fe2 C26 143.0(13) . . ?
C30 Fe2 C26 136.0(13) . . ?
C31 Fe2 C26 110.3(11) . . ?
C27 Fe2 C26 38.7(11) . . ?
C14 P1 C1B 110.4(11) . . ?
C14 P1 C1A 104.5(11) . . ?
C1B P1 C1A 104.7(10) . . ?
C14 P1 Pt1 108.2(7) . . ?
C1B P1 Pt1 113.4(8) . . ?
C1A P1 Pt1 115.2(7) . . ?
C1D P2 C1C 106.5(10) . . ?
C1D P2 C19 102.0(10) . . ?
C1C P2 C19 104.2(10) . . ?
C1D P2 Pt1 109.2(7) . . ?
C1C P2 Pt1 112.9(7) . . ?
C19 P2 Pt1 120.7(7) . . ?
C1F P3 C24 107.8(13) . . ?
C1F P3 C1E 106.4(11) . . ?
C24 P3 C1E 104.0(10) . . ?
C1F P3 Pt2 113.9(9) . . ?
C24 P3 Pt2 114.9(8) . . ?
C1E P3 Pt2 109.0(7) . . ?
C29 P4 C1G 105.9(11) . . ?
C29 P4 C1H 105.5(11) . . ?
C1G P4 C1H 106.7(11) . . ?
C29 P4 Pt2 122.2(9) . . ?
C1G P4 Pt2 110.7(8) . . ?
C1H P4 Pt2 104.8(6) . . ?
C6 N1 C2 120(2) . . ?
C6 N1 Pt1 123.2(15) . . ?
C2 N1 Pt1 116.3(15) . . ?
C12 N2 C8 119(2) . . ?
C12 N2 Pt2 120.9(17) . . ?
C8 N2 Pt2 120.1(16) . . ?
C1 O1 Pt2 118.2(15) . . ?
C7 O3 Pt1 122.6(16) . 2_775 ?
O1 C1 O2 127(2) . . ?
O1 C1 C4 116(2) . . ?
O2 C1 C4 116(2) . . ?
N1 C2 C3 120(2) . . ?
C4 C3 C2 120(2) . . ?
C3 C4 C5 119(2) . . ?
C3 C4 C1 119(2) . . ?
C5 C4 C1 122(2) . . ?
C4 C5 C6 118(2) . . ?
N1 C6 C5 123(2) . . ?
O4 C7 O3 124(3) . . ?
O4 C7 C10 127(2) . . ?
O3 C7 C10 109(2) . . ?
N2 C8 C9 124(2) . . ?
C10 C9 C8 118(2) . . ?
C9 C10 C11 120(2) . . ?
C9 C10 C7 123(2) . . ?
C11 C10 C7 116(2) . . ?
C12 C11 C10 116(2) . . ?
N2 C12 C11 123(2) . . ?
C15 C14 C18 107(2) . . ?
C15 C14 P1 122.0(18) . . ?
C18 C14 P1 130.8(18) . . ?
C15 C14 Fe1 71.2(14) . . ?
C18 C14 Fe1 71.5(14) . . ?
P1 C14 Fe1 123.1(12) . . ?
C14 C15 C16 107(2) . . ?
C14 C15 Fe1 67.7(15) . . ?
C16 C15 Fe1 68.8(13) . . ?
C17 C16 C15 109(3) . . ?
C17 C16 Fe1 71.5(17) . . ?
C15 C16 Fe1 68.6(14) . . ?
C16 C17 C18 108(3) . . ?
C16 C17 Fe1 69.3(16) . . ?
C18 C17 Fe1 69.3(14) . . ?
C17 C18 C14 108(2) . . ?
C17 C18 Fe1 70.0(14) . . ?
C14 C18 Fe1 66.4(13) . . ?
C23 C19 C20 109.5(19) . . ?
C23 C19 P2 123.0(17) . . ?
C20 C19 P2 127.4(17) . . ?
C23 C19 Fe1 71.7(12) . . ?
C20 C19 Fe1 72.3(13) . . ?
P2 C19 Fe1 123.6(10) . . ?
C19 C20 C21 104(2) . . ?
C19 C20 Fe1 67.2(13) . . ?
C21 C20 Fe1 68.3(13) . . ?
C22 C21 C20 113(2) . . ?
C22 C21 Fe1 73.2(13) . . ?
C20 C21 Fe1 71.2(13) . . ?
C21 C22 C23 105(2) . . ?
C21 C22 Fe1 67.8(14) . . ?
C23 C22 Fe1 68.1(13) . . ?
C19 C23 C22 108(2) . . ?
C19 C23 Fe1 67.6(13) . . ?
C22 C23 Fe1 71.4(13) . . ?
C28 C24 C25 108(2) . . ?
C28 C24 P3 125.6(17) . . ?
C25 C24 P3 126(2) . . ?
C28 C24 Fe2 70.8(13) . . ?
C25 C24 Fe2 70.1(13) . . ?
P3 C24 Fe2 124.2(13) . . ?
C24 C25 C26 106(3) . . ?
C24 C25 Fe2 67.6(12) . . ?
C26 C25 Fe2 71.2(15) . . ?
C27 C26 C25 108(3) . . ?
C27 C26 Fe2 70.4(16) . . ?
C25 C26 Fe2 65.4(14) . . ?
C26 C27 C28 108(3) . . ?
C26 C27 Fe2 71(2) . . ?
C28 C27 Fe2 66.7(14) . . ?
C24 C28 C27 110(2) . . ?
C24 C28 Fe2 67.9(13) . . ?
C27 C28 Fe2 71.9(16) . . ?
C30 C29 C33 109.6(19) . . ?
C30 C29 P4 126.3(18) . . ?
C33 C29 P4 124.0(19) . . ?
C30 C29 Fe2 71.5(14) . . ?
C33 C29 Fe2 71.1(14) . . ?
P4 C29 Fe2 122.2(12) . . ?
C29 C30 C31 108(2) . . ?
C29 C30 Fe2 66.9(13) . . ?
C31 C30 Fe2 69.3(13) . . ?
C32 C31 C30 105.6(19) . . ?
C32 C31 Fe2 69.1(13) . . ?
C30 C31 Fe2 69.2(11) . . ?
C33 C32 C31 112(2) . . ?
C33 C32 Fe2 69.8(15) . . ?
C31 C32 Fe2 70.1(15) . . ?
C32 C33 C29 105(2) . . ?
C32 C33 Fe2 69.5(16) . . ?
C29 C33 Fe2 67.0(15) . . ?
C2A C1A C6A 118(2) . . ?
C2A C1A P1 119.2(19) . . ?
C6A C1A P1 122.4(17) . . ?
C1A C2A C3A 120(3) . . ?
C4A C3A C2A 121(3) . . ?
C3A C4A C5A 119(3) . . ?
C4A C5A C6A 120(3) . . ?
C1A C6A C5A 121(3) . . ?
C6B C1B C2B 121(2) . . ?
C6B C1B P1 121.5(19) . . ?
C2B C1B P1 117.7(17) . . ?
C3B C2B C1B 120(2) . . ?
C4B C3B C2B 120(3) . . ?
C3B C4B C5B 121(3) . . ?
C4B C5B C6B 122(3) . . ?
C1B C6B C5B 116(3) . . ?
C2C C1C C6C 121.7(19) . . ?
C2C C1C P2 121.7(17) . . ?
C6C C1C P2 116.5(15) . . ?
C1C C2C C3C 117(2) . . ?
C4C C3C C2C 122(2) . . ?
C5C C4C C3C 118(2) . . ?
C4C C5C C6C 124(3) . . ?
C5C C6C C1C 117(2) . . ?
C2D C1D C6D 118(2) . . ?
C2D C1D P2 122.9(17) . . ?
C6D C1D P2 119.0(19) . . ?
C3D C2D C1D 122(2) . . ?
C4D C3D C2D 119(2) . . ?
C3D C4D C5D 123(2) . . ?
C6D C5D C4D 121(2) . . ?
C5D C6D C1D 117(2) . . ?
C2E C1E C6E 123(2) . . ?
C2E C1E P3 118.1(17) . . ?
C6E C1E P3 117.7(18) . . ?
C3E C2E C1E 118(2) . . ?
C2E C3E C4E 121(2) . . ?
C5E C4E C3E 124(3) . . ?
C4E C5E C6E 117(2) . . ?
C1E C6E C5E 116(2) . . ?
C2F C1F C6F 118(3) . . ?
C2F C1F P3 118.3(18) . . ?
C6F C1F P3 124(2) . . ?
C1F C2F C3F 122(3) . . ?
C4F C3F C2F 122(4) . . ?
C3F C4F C5F 119(3) . . ?
C6F C5F C4F 118(3) . . ?
C5F C6F C1F 121(3) . . ?
C2G C1G C6G 117(2) . . ?
C2G C1G P4 122.0(18) . . ?
C6G C1G P4 120.8(18) . . ?
C3G C2G C1G 122(2) . . ?
C4G C3G C2G 122(3) . . ?
C3G C4G C5G 119(3) . . ?
C6G C5G C4G 120(2) . . ?
C5G C6G C1G 119(2) . . ?
C2H C1H C6H 122(2) . . ?
C2H C1H P4 119.8(19) . . ?
C6H C1H P4 118.5(19) . . ?
C1H C2H C3H 117(2) . . ?
C2H C3H C4H 121(3) . . ?
C5H C4H C3H 117(3) . . ?
C4H C5H C6H 125(3) . . ?
C5H C6H C1H 118(3) . . ?
O7 S1 O5 119.6(19) . . ?
O7 S1 O6 113.4(18) . . ?
O5 S1 O6 115.4(18) . . ?
O7 S1 C34 104.5(15) . . ?
O5 S1 C34 100.4(18) . . ?
O6 S1 C34 99.5(16) . . ?
F1 C34 F3 114(2) . . ?
F1 C34 F2 103(2) . . ?
F3 C34 F2 113(3) . . ?
F1 C34 S1 114(2) . . ?
F3 C34 S1 105(2) . . ?
F2 C34 S1 106.5(19) . . ?
O8 S2 O10 114.5(17) . . ?
O8 S2 O9 114.2(16) . . ?
O10 S2 O9 114.3(17) . . ?
O8 S2 C35 105.0(14) . . ?
O10 S2 C35 104.6(14) . . ?
O9 S2 C35 102.5(14) . . ?
F4 C35 F5 113.1(18) . . ?
F4 C35 F6 112.9(18) . . ?
F5 C35 F6 111.6(17) . . ?
F4 C35 S2 107.0(16) . . ?
F5 C35 S2 104.7(15) . . ?
F6 C35 S2 106.8(15) . . ?
Cl2 C1S Cl3 98(2) . . ?
Cl2 C1S Cl1 97(2) . . ?
Cl3 C1S Cl1 95(2) . . ?
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 N1 2.068(18) . ?
Pt1 O3 2.092(15) 2_775 ?
Pt1 P1 2.252(6) . ?
Pt1 P2 2.287(5) . ?
Pt2 O1 2.042(14) . ?
Pt2 N2 2.062(19) . ?
Pt2 P3 2.252(6) . ?
Pt2 P4 2.263(6) . ?
Fe1 C14 1.97(3) . ?
Fe1 C19 1.99(2) . ?
Fe1 C21 2.01(2) . ?
Fe1 C15 2.02(2) . ?
Fe1 C16 2.02(3) . ?
Fe1 C23 2.04(2) . ?
Fe1 C18 2.04(2) . ?
Fe1 C17 2.05(3) . ?
Fe1 C20 2.05(2) . ?
Fe1 C22 2.08(2) . ?
Fe2 C24 1.98(2) . ?
Fe2 C29 2.00(2) . ?
Fe2 C25 2.01(2) . ?
Fe2 C28 2.01(3) . ?
Fe2 C32 2.05(3) . ?
Fe2 C33 2.05(3) . ?
Fe2 C30 2.06(2) . ?
Fe2 C31 2.06(2) . ?
Fe2 C27 2.09(3) . ?
Fe2 C26 2.09(3) . ?
P1 C14 1.79(3) . ?
P1 C1B 1.81(2) . ?
P1 C1A 1.81(2) . ?
P2 C1D 1.80(2) . ?
P2 C1C 1.84(2) . ?
P2 C19 1.84(2) . ?
P3 C1F 1.79(3) . ?
P3 C24 1.79(2) . ?
P3 C1E 1.86(2) . ?
P4 C29 1.78(2) . ?
P4 C1G 1.83(2) . ?
P4 C1H 1.85(2) . ?
N1 C6 1.30(3) . ?
N1 C2 1.35(3) . ?
N2 C12 1.32(3) . ?
N2 C8 1.35(3) . ?
O1 C1 1.26(3) . ?
O2 C1 1.26(3) . ?
O3 C7 1.33(3) . ?
O3 Pt1 2.092(15) 2_775 ?
O4 C7 1.20(3) . ?
C1 C4 1.56(3) . ?
C2 C3 1.40(3) . ?
C3 C4 1.36(3) . ?
C4 C5 1.37(3) . ?
C5 C6 1.40(3) . ?
C7 C10 1.49(3) . ?
C8 C9 1.41(3) . ?
C9 C10 1.39(3) . ?
C10 C11 1.44(3) . ?
C11 C12 1.44(3) . ?
C14 C15 1.40(3) . ?
C14 C18 1.44(3) . ?
C15 C16 1.47(3) . ?
C16 C17 1.36(4) . ?
C17 C18 1.42(3) . ?
C19 C23 1.40(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.41(3) . ?
C21 C22 1.37(3) . ?
C22 C23 1.43(3) . ?
C24 C28 1.41(3) . ?
C24 C25 1.44(3) . ?
C25 C26 1.52(4) . ?
C26 C27 1.38(4) . ?
C27 C28 1.45(3) . ?
C29 C30 1.44(3) . ?
C29 C33 1.45(3) . ?
C30 C31 1.46(3) . ?
C31 C32 1.44(4) . ?
C32 C33 1.43(3) . ?
C1A C2A 1.34(3) . ?
C1A C6A 1.35(3) . ?
C2A C3A 1.41(3) . ?
C3A C4A 1.30(4) . ?
C4A C5A 1.36(4) . ?
C5A C6A 1.38(3) . ?
C1B C6B 1.39(3) . ?
C1B C2B 1.42(3) . ?
C2B C3B 1.38(4) . ?
C3B C4B 1.33(4) . ?
C4B C5B 1.39(4) . ?
C5B C6B 1.40(3) . ?
C1C C2C 1.39(3) . ?
C1C C6C 1.41(3) . ?
C2C C3C 1.41(3) . ?
C3C C4C 1.38(3) . ?
C4C C5C 1.37(3) . ?
C5C C6C 1.38(3) . ?
C1D C2D 1.41(3) . ?
C1D C6D 1.47(3) . ?
C2D C3D 1.38(3) . ?
C3D C4D 1.34(3) . ?
C4D C5D 1.40(3) . ?
C5D C6D 1.36(3) . ?
C1E C2E 1.40(3) . ?
C1E C6E 1.41(3) . ?
C2E C3E 1.31(3) . ?
C3E C4E 1.40(4) . ?
C4E C5E 1.35(3) . ?
C5E C6E 1.47(3) . ?
C1F C2F 1.38(3) . ?
C1F C6F 1.43(3) . ?
C2F C3F 1.41(4) . ?
C3F C4F 1.26(5) . ?
C4F C5F 1.55(6) . ?
C5F C6F 1.33(4) . ?
C1G C2G 1.41(3) . ?
C1G C6G 1.42(3) . ?
C2G C3G 1.34(3) . ?
C3G C4G 1.31(3) . ?
C4G C5G 1.44(4) . ?
C5G C6G 1.37(3) . ?
C1H C2H 1.36(3) . ?
C1H C6H 1.46(3) . ?
C2H C3H 1.41(4) . ?
C3H C4H 1.47(4) . ?
C4H C5H 1.30(4) . ?
C5H C6H 1.34(3) . ?
S1 O7 1.421(19) . ?
S1 O5 1.44(2) . ?
S1 O6 1.45(2) . ?
S1 C34 1.77(3) . ?
C34 F1 1.36(3) . ?
C34 F3 1.38(3) . ?
C34 F2 1.38(3) . ?
S2 O8 1.419(17) . ?
S2 O10 1.434(17) . ?
S2 O9 1.455(18) . ?
S2 C35 1.788(17) . ?
C35 F4 1.375(18) . ?
C35 F5 1.384(18) . ?
C35 F6 1.393(18) . ?
C1S Cl2 1.74(2) . ?
C1S Cl3 1.75(2) . ?
C1S Cl1 1.76(2) . ?
