#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/37/2233785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2233785
loop_
_publ_author_name
'Jourdain, Isabelle'
'Knorr, Michael'
'Koller, Stephan G.'
'Strohmann, Carsten'
_publ_section_title
;
 [μ-Bis(diphenylphosphanyl)methane]tricarbonyl(μ-p-toluenesulfonylmethyl
 isocyanato)(triphenylphosphane)ironplatinum(Fe---Pt)
;
_journal_coeditor_code           FI2121
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m331
_journal_page_last               m332
_journal_paper_doi               10.1107/S1600536812004023
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Fe Pt (C9 H9 N O2 S) (C18 H15 P) (C25 H22 P2) (C O)3]'
_chemical_formula_moiety         'C55 H46 Fe N O5 P3 Pt S'
_chemical_formula_sum            'C55 H46 Fe N O5 P3 Pt S'
_chemical_formula_weight         1176.84
_chemical_name_systematic
;
[μ-Bis(diphenylphosphanyl)methane]tricarbonyl(μ-p-
toluenesulfonylmethyl
isocyanato)(triphenylphosphane)ironplatinum(Fe---Pt)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.360(4)
_cell_length_b                   18.855(6)
_cell_length_c                   17.919(5)
_cell_measurement_reflns_used    47431
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.16
_cell_volume                     4821(2)
_computing_cell_refinement       'CELL in IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       φ
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38854
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  0.5501
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(FACEIT in IPDS; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                7344
_reflns_number_total             9346
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2121.cif
_cod_data_source_block           I
_cod_original_cell_volume        4820(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233785
_cod_database_fobs_code          2233785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.5805(4) 0.3172(3) 0.6668(3) 0.0320(12) Uani d . 1 1
C C2 0.5076(4) 0.2169(3) 0.5794(3) 0.0326(12) Uani d . 1 1
C C3 0.4134(3) 0.1848(2) 0.6959(3) 0.0274(11) Uani d . 1 1
C C4 0.4066(3) 0.3216(2) 0.6688(3) 0.0286(11) Uani d . 1 1
C C5 0.3800(4) 0.3612(3) 0.5460(3) 0.0322(12) Uani d . 1 1
H H5A 0.3650 0.3136 0.5244 0.039 Uiso calc R 1 1
H H5B 0.4468 0.3710 0.5415 0.039 Uiso calc R 1 1
C C6 0.3237(3) 0.5044(2) 0.5453(3) 0.0278(11) Uani d . 1 1
C C7 0.2672(4) 0.5181(3) 0.6014(3) 0.0335(12) Uani d . 1 1
H H7 0.2242 0.4833 0.6148 0.040 Uiso calc R 1 1
C C8 0.2741(4) 0.5826(3) 0.6376(3) 0.0384(13) Uani d . 1 1
H H8 0.2362 0.5919 0.6766 0.046 Uiso calc R 1 1
C C9 0.3357(4) 0.6341(3) 0.6176(4) 0.0417(14) Uani d . 1 1
C C10 0.3926(4) 0.6188(3) 0.5623(4) 0.0478(16) Uani d . 1 1
H H10 0.4360 0.6535 0.5492 0.057 Uiso calc R 1 1
C C11 0.3874(4) 0.5545(3) 0.5262(4) 0.0371(13) Uani d . 1 1
H H11 0.4271 0.5444 0.4885 0.045 Uiso calc R 1 1
C C12 0.3380(5) 0.7052(3) 0.6543(4) 0.061(2) Uani d . 1 1
H H12A 0.2748 0.7179 0.6653 0.092 Uiso calc R 1 1
H H12B 0.3603 0.7407 0.6205 0.092 Uiso calc R 1 1
H H12C 0.3803 0.7038 0.7012 0.092 Uiso calc R 1 1
C C13 0.7264(3) 0.2207(2) 0.7703(3) 0.0258(10) Uani d . 1 1
C C14 0.7691(3) 0.2306(3) 0.8422(3) 0.0289(11) Uani d . 1 1
H H14 0.7373 0.2183 0.8841 0.035 Uiso calc R 1 1
C C15 0.8591(4) 0.2588(3) 0.8534(3) 0.0356(12) Uani d . 1 1
H H15 0.8894 0.2649 0.9030 0.043 Uiso calc R 1 1
C C16 0.9045(3) 0.2779(3) 0.7926(3) 0.0351(13) Uani d . 1 1
H H16 0.9654 0.2982 0.8004 0.042 Uiso calc R 1 1
C C17 0.8622(3) 0.2678(3) 0.7209(3) 0.0353(12) Uani d . 1 1
H H17 0.8940 0.2801 0.6790 0.042 Uiso calc R 1 1
C C18 0.7727(3) 0.2395(3) 0.7099(3) 0.0321(12) Uani d . 1 1
H H18 0.7429 0.2330 0.6603 0.038 Uiso calc R 1 1
C C19 0.6353(3) 0.0928(2) 0.7231(3) 0.0274(11) Uani d . 1 1
C C20 0.5854(4) 0.0593(3) 0.6636(3) 0.0348(12) Uani d . 1 1
H H20 0.5368 0.0838 0.6339 0.042 Uiso calc R 1 1
C C21 0.6056(5) -0.0103(3) 0.6465(4) 0.0500(16) Uani d . 1 1
H H21 0.5712 -0.0334 0.6050 0.060 Uiso calc R 1 1
C C22 0.6751(5) -0.0455(3) 0.6898(5) 0.0545(19) Uani d . 1 1
H H22 0.6884 -0.0935 0.6785 0.065 Uiso calc R 1 1
C C23 0.7252(5) -0.0133(3) 0.7485(4) 0.0550(18) Uani d . 1 1
H H23 0.7741 -0.0382 0.7775 0.066 Uiso calc R 1 1
C C24 0.7055(4) 0.0556(3) 0.7661(4) 0.0416(14) Uani d . 1 1
H H24 0.7401 0.0780 0.8080 0.050 Uiso calc R 1 1
C C25 0.5661(3) 0.1660(3) 0.8403(3) 0.0243(10) Uani d . 1 1
H H25A 0.6207 0.1538 0.8768 0.029 Uiso calc R 1 1
H H25B 0.5245 0.1240 0.8352 0.029 Uiso calc R 1 1
C C26 0.4384(3) 0.1922(3) 0.9461(3) 0.0258(10) Uani d . 1 1
C C27 0.4593(4) 0.1232(3) 0.9700(3) 0.0360(12) Uani d . 1 1
H H27 0.5104 0.0988 0.9524 0.043 Uiso calc R 1 1
C C28 0.4060(4) 0.0900(3) 1.0193(3) 0.0408(13) Uani d . 1 1
H H28 0.4195 0.0424 1.0342 0.049 Uiso calc R 1 1
C C29 0.3342(4) 0.1251(3) 1.0467(3) 0.0405(14) Uani d . 1 1
H H29 0.2989 0.1024 1.0815 0.049 Uiso calc R 1 1
C C30 0.3131(4) 0.1930(3) 1.0241(4) 0.0445(14) Uani d . 1 1
H H30 0.2624 0.2171 1.0427 0.053 Uiso calc R 1 1
C C31 0.3651(4) 0.2269(3) 0.9740(3) 0.0353(12) Uani d . 1 1
H H31 0.3502 0.2742 0.9588 0.042 Uiso calc R 1 1
C C32 0.5933(3) 0.2874(2) 0.9386(3) 0.0250(10) Uani d . 1 1
C C33 0.6381(4) 0.2575(3) 1.0035(3) 0.0308(11) Uani d . 1 1
H H33 0.6184 0.2126 1.0197 0.037 Uiso calc R 1 1
C C34 0.7103(4) 0.2922(3) 1.0446(3) 0.0391(13) Uani d . 1 1
H H34 0.7413 0.2708 1.0886 0.047 Uiso calc R 1 1
C C35 0.7381(4) 0.3582(3) 1.0219(4) 0.0435(14) Uani d . 1 1
H H35 0.7881 0.3824 1.0506 0.052 Uiso calc R 1 1
C C36 0.6935(4) 0.3892(3) 0.9578(4) 0.0417(14) Uani d . 1 1
H H36 0.7121 0.4348 0.9426 0.050 Uiso calc R 1 1
C C37 0.6217(4) 0.3534(3) 0.9161(3) 0.0325(12) Uani d . 1 1
H H37 0.5914 0.3743 0.8715 0.039 Uiso calc R 1 1
C C38 0.3223(3) 0.4062(2) 0.9132(3) 0.0265(10) Uani d . 1 1
C C39 0.3962(4) 0.4227(3) 0.9664(3) 0.0350(12) Uani d . 1 1
H H39 0.4563 0.4320 0.9513 0.042 Uiso calc R 1 1
C C40 0.3833(4) 0.4259(3) 1.0420(3) 0.0448(14) Uani d . 1 1
H H40 0.4340 0.4392 1.0780 0.054 Uiso calc R 1 1
C C41 0.2973(4) 0.4098(3) 1.0652(3) 0.0439(14) Uani d . 1 1
H H41 0.2893 0.4101 1.1171 0.053 Uiso calc R 1 1
C C42 0.2239(4) 0.3935(3) 1.0130(4) 0.0422(14) Uani d . 1 1
H H42 0.1642 0.3837 1.0287 0.051 Uiso calc R 1 1
C C43 0.2354(4) 0.3912(3) 0.9368(3) 0.0336(12) Uani d . 1 1
H H43 0.1839 0.3793 0.9010 0.040 Uiso calc R 1 1
C C44 0.4038(3) 0.4811(3) 0.7998(3) 0.0276(11) Uani d . 1 1
C C45 0.3826(4) 0.5437(3) 0.8353(3) 0.0345(12) Uani d . 1 1
H H45 0.3366 0.5439 0.8695 0.041 Uiso calc R 1 1
C C46 0.4280(4) 0.6050(3) 0.8210(4) 0.0449(15) Uani d . 1 1
H H46 0.4134 0.6476 0.8453 0.054 Uiso calc R 1 1
C C47 0.4946(4) 0.6057(3) 0.7718(4) 0.0496(17) Uani d . 1 1
H H47 0.5259 0.6487 0.7625 0.060 Uiso calc R 1 1
C C48 0.5162(4) 0.5447(3) 0.7362(3) 0.0402(14) Uani d . 1 1
H H48 0.5620 0.5450 0.7019 0.048 Uiso calc R 1 1
C C49 0.4711(3) 0.4836(3) 0.7506(3) 0.0345(12) Uani d . 1 1
H H49 0.4864 0.4413 0.7260 0.041 Uiso calc R 1 1
C C50 0.2270(3) 0.4062(3) 0.7653(3) 0.0260(10) Uani d . 1 1
C C51 0.1876(4) 0.3497(3) 0.7237(3) 0.0333(12) Uani d . 1 1
H H51 0.2232 0.3077 0.7195 0.040 Uiso calc R 1 1
C C52 0.0988(4) 0.3536(3) 0.6889(3) 0.0383(13) Uani d . 1 1
H H52 0.0728 0.3143 0.6606 0.046 Uiso calc R 1 1
C C53 0.0459(4) 0.4139(4) 0.6941(4) 0.0458(15) Uani d . 1 1
H H53 -0.0163 0.4163 0.6698 0.055 Uiso calc R 1 1
C C54 0.0837(4) 0.4700(3) 0.7342(4) 0.0439(15) Uani d . 1 1
H H54 0.0476 0.5118 0.7376 0.053 Uiso calc R 1 1
C C55 0.1739(3) 0.4670(3) 0.7702(3) 0.0342(12) Uani d . 1 1
H H55 0.1995 0.5066 0.7981 0.041 Uiso calc R 1 1
Fe Fe 0.50291(4) 0.24438(3) 0.67242(4) 0.02043(14) Uani d . 1 1
N N1 0.3652(3) 0.3610(2) 0.6259(2) 0.0242(9) Uani d . 1 1
O O1 0.6270(3) 0.3649(2) 0.6603(3) 0.0487(11) Uani d . 1 1
O O2 0.5088(3) 0.1990(2) 0.5180(2) 0.0533(12) Uani d . 1 1
O O3 0.3565(3) 0.1450(2) 0.7070(2) 0.0432(10) Uani d . 1 1
O O4 0.3496(3) 0.4347(2) 0.4249(2) 0.0422(9) Uani d . 1 1
O O5 0.2135(3) 0.40500(19) 0.4911(2) 0.0398(9) Uani d . 1 1
P P1 0.60807(8) 0.18336(6) 0.74887(7) 0.0215(2) Uani d . 1 1
P P2 0.50237(8) 0.23947(6) 0.87895(7) 0.0232(3) Uani d . 1 1
P P3 0.34487(8) 0.39739(6) 0.81580(7) 0.0232(3) Uani d . 1 1
Pt Pt 0.426732(12) 0.303384(9) 0.778673(10) 0.02230(6) Uani d . 1 1
S S 0.30918(9) 0.42593(6) 0.49380(7) 0.0290(3) Uani d . 1 1
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'
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'
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'
N N 0.0061 0.0033 '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_publ_flag
O1 C1 Fe 176.6(5) ?
O2 C2 Fe 178.7(5) ?
O3 C3 Fe 176.2(5) ?
N1 C4 Pt 139.4(4) yes
N1 C4 Fe 140.7(4) yes
Pt C4 Fe 79.6(2) yes
N1 C5 S 112.0(3) ?
N1 C5 H5A 109.2 ?
S C5 H5A 109.2 ?
N1 C5 H5B 109.2 ?
S C5 H5B 109.2 ?
H5A C5 H5B 107.9 ?
C11 C6 C7 120.7(5) ?
C11 C6 S 119.3(4) ?
C7 C6 S 119.8(4) ?
C8 C7 C6 119.3(5) ?
C8 C7 H7 120.3 ?
C6 C7 H7 120.3 ?
C7 C8 C9 120.7(6) ?
C7 C8 H8 119.6 ?
C9 C8 H8 119.6 ?
C10 C9 C8 119.0(5) ?
C10 C9 C12 121.1(6) ?
C8 C9 C12 119.9(6) ?
C11 C10 C9 121.1(6) ?
C11 C10 H10 119.5 ?
C9 C10 H10 119.5 ?
C10 C11 C6 119.1(5) ?
C10 C11 H11 120.4 ?
C6 C11 H11 120.4 ?
C9 C12 H12A 109.5 ?
C9 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C9 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
C14 C13 C18 119.8(5) ?
C14 C13 P1 123.4(4) ?
C18 C13 P1 116.8(4) ?
C13 C14 C15 119.7(5) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
C16 C15 C14 120.0(5) ?
C16 C15 H15 120.0 ?
C14 C15 H15 120.0 ?
C17 C16 C15 120.3(5) ?
C17 C16 H16 119.8 ?
C15 C16 H16 119.8 ?
C16 C17 C18 119.5(5) ?
C16 C17 H17 120.2 ?
C18 C17 H17 120.2 ?
C13 C18 C17 120.6(5) ?
C13 C18 H18 119.7 ?
C17 C18 H18 119.7 ?
C20 C19 C24 118.8(5) ?
C20 C19 P1 121.4(4) ?
C24 C19 P1 119.7(4) ?
C19 C20 C21 120.4(6) ?
C19 C20 H20 119.8 ?
C21 C20 H20 119.8 ?
C22 C21 C20 119.5(6) ?
C22 C21 H21 120.2 ?
C20 C21 H21 120.2 ?
C23 C22 C21 121.0(6) ?
C23 C22 H22 119.5 ?
C21 C22 H22 119.5 ?
C22 C23 C24 120.0(6) ?
C22 C23 H23 120.0 ?
C24 C23 H23 120.0 ?
C23 C24 C19 120.4(6) ?
C23 C24 H24 119.8 ?
C19 C24 H24 119.8 ?
P1 C25 P2 115.4(3) ?
P1 C25 H25A 108.4 ?
P2 C25 H25A 108.4 ?
P1 C25 H25B 108.4 ?
P2 C25 H25B 108.4 ?
H25A C25 H25B 107.5 ?
C31 C26 C27 118.6(5) ?
C31 C26 P2 117.9(4) ?
C27 C26 P2 123.5(4) ?
C28 C27 C26 120.2(5) ?
C28 C27 H27 119.9 ?
C26 C27 H27 119.9 ?
C29 C28 C27 120.5(6) ?
C29 C28 H28 119.8 ?
C27 C28 H28 119.8 ?
C28 C29 C30 120.0(5) ?
C28 C29 H29 120.0 ?
C30 C29 H29 120.0 ?
C29 C30 C31 120.4(5) ?
C29 C30 H30 119.8 ?
C31 C30 H30 119.8 ?
C26 C31 C30 120.3(5) ?
C26 C31 H31 119.8 ?
C30 C31 H31 119.8 ?
C37 C32 C33 119.2(5) ?
C37 C32 P2 119.2(4) ?
C33 C32 P2 121.5(4) ?
C34 C33 C32 120.7(5) ?
C34 C33 H33 119.7 ?
C32 C33 H33 119.7 ?
C33 C34 C35 119.9(5) ?
C33 C34 H34 120.1 ?
C35 C34 H34 120.1 ?
C36 C35 C34 120.2(5) ?
C36 C35 H35 119.9 ?
C34 C35 H35 119.9 ?
C37 C36 C35 119.6(5) ?
C37 C36 H36 120.2 ?
C35 C36 H36 120.2 ?
C36 C37 C32 120.5(5) ?
C36 C37 H37 119.7 ?
C32 C37 H37 119.7 ?
C39 C38 C43 118.8(5) ?
C39 C38 P3 118.5(4) ?
C43 C38 P3 122.4(4) ?
C38 C39 C40 120.4(5) ?
C38 C39 H39 119.8 ?
C40 C39 H39 119.8 ?
C41 C40 C39 120.4(6) ?
C41 C40 H40 119.8 ?
C39 C40 H40 119.8 ?
C42 C41 C40 119.5(6) ?
C42 C41 H41 120.2 ?
C40 C41 H41 120.2 ?
C41 C42 C43 120.7(5) ?
C41 C42 H42 119.7 ?
C43 C42 H42 119.7 ?
C38 C43 C42 120.1(5) ?
C38 C43 H43 120.0 ?
C42 C43 H43 120.0 ?
C49 C44 C45 117.9(5) ?
C49 C44 P3 119.9(4) ?
C45 C44 P3 122.1(4) ?
C46 C45 C44 119.8(6) ?
C46 C45 H45 120.1 ?
C44 C45 H45 120.1 ?
C45 C46 C47 120.8(6) ?
C45 C46 H46 119.6 ?
C47 C46 H46 119.6 ?
C48 C47 C46 120.2(5) ?
C48 C47 H47 119.9 ?
C46 C47 H47 119.9 ?
C49 C48 C47 119.1(6) ?
C49 C48 H48 120.4 ?
C47 C48 H48 120.4 ?
C48 C49 C44 122.2(5) ?
C48 C49 H49 118.9 ?
C44 C49 H49 118.9 ?
C55 C50 C51 118.5(5) ?
C55 C50 P3 121.9(4) ?
C51 C50 P3 119.6(4) ?
C52 C51 C50 120.8(5) ?
C52 C51 H51 119.6 ?
C50 C51 H51 119.6 ?
C51 C52 C53 120.7(5) ?
C51 C52 H52 119.7 ?
C53 C52 H52 119.7 ?
C54 C53 C52 119.3(5) ?
C54 C53 H53 120.3 ?
C52 C53 H53 120.3 ?
C53 C54 C55 120.9(5) ?
C53 C54 H54 119.6 ?
C55 C54 H54 119.6 ?
C54 C55 C50 119.9(5) ?
C54 C55 H55 120.1 ?
C50 C55 H55 120.1 ?
C2 Fe C1 94.8(3) ?
C2 Fe C3 98.2(2) ?
C1 Fe C3 165.4(2) ?
C2 Fe C4 106.5(2) ?
C1 Fe C4 82.6(2) ?
C3 Fe C4 87.3(2) ?
C2 Fe P1 109.51(16) ?
C1 Fe P1 92.75(17) ?
C3 Fe P1 89.22(16) ?
C4 Fe P1 143.95(17) ?
C2 Fe Pt 154.45(16) ?
C1 Fe Pt 91.70(18) ?
C3 Fe Pt 73.70(16) ?
C4 Fe Pt 49.91(16) ?
P1 Fe Pt 94.81(4) ?
C4 N1 C5 121.1(4) yes
C19 P1 C25 99.2(2) ?
C19 P1 C13 101.1(2) ?
C25 P1 C13 105.7(2) ?
C19 P1 Fe 118.40(18) ?
C25 P1 Fe 111.74(15) ?
C13 P1 Fe 118.27(16) ?
C26 P2 C32 103.6(2) ?
C26 P2 C25 100.9(2) ?
C32 P2 C25 103.8(2) ?
C26 P2 Pt 122.38(16) ?
C32 P2 Pt 115.77(16) ?
C25 P2 Pt 107.91(16) ?
C38 P3 C44 101.9(2) ?
C38 P3 C50 102.1(2) ?
C44 P3 C50 105.2(2) ?
C38 P3 Pt 120.51(16) ?
C44 P3 Pt 111.37(18) ?
C50 P3 Pt 113.99(16) ?
C4 Pt P3 97.70(14) ?
C4 Pt P2 148.96(14) ?
P3 Pt P2 112.97(5) ?
C4 Pt Fe 50.45(14) ?
P3 Pt Fe 146.99(4) ?
P2 Pt Fe 98.51(4) ?
O5 S O4 119.0(2) ?
O5 S C6 108.1(2) ?
O4 S C6 108.8(2) ?
O5 S C5 108.6(2) ?
O4 S C5 105.6(2) ?
C6 S C5 106.0(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.133(6) ?
C1 Fe 1.778(5) yes
C2 O2 1.153(7) ?
C2 Fe 1.753(6) yes
C3 O3 1.143(6) ?
C3 Fe 1.792(5) yes
C4 N1 1.180(7) yes
C4 Pt 1.987(6) yes
C4 Fe 2.003(5) yes
C5 N1 1.471(7) ?
C5 S 1.785(5) ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C6 C11 1.385(7) ?
C6 C7 1.386(8) ?
C6 S 1.744(5) ?
C7 C8 1.376(7) ?
C7 H7 0.9500 ?
C8 C9 1.388(8) ?
C8 H8 0.9500 ?
C9 C10 1.383(9) ?
C9 C12 1.493(8) ?
C10 C11 1.375(8) ?
C10 H10 0.9500 ?
C11 H11 0.9500 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 C14 1.377(7) ?
C13 C18 1.378(7) ?
C13 P1 1.840(5) ?
C14 C15 1.390(7) ?
C14 H14 0.9500 ?
C15 C16 1.380(8) ?
C15 H15 0.9500 ?
C16 C17 1.371(8) ?
C16 H16 0.9500 ?
C17 C18 1.385(7) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
C19 C20 1.370(8) ?
C19 C24 1.387(7) ?
C19 P1 1.822(5) ?
C20 C21 1.385(8) ?
C20 H20 0.9500 ?
C21 C22 1.366(10) ?
C21 H21 0.9500 ?
C22 C23 1.349(11) ?
C22 H22 0.9500 ?
C23 C24 1.375(8) ?
C23 H23 0.9500 ?
C24 H24 0.9500 ?
C25 P1 1.837(5) ?
C25 P2 1.839(5) ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
C26 C31 1.379(7) ?
C26 C27 1.392(7) ?
C26 P2 1.827(5) ?
C27 C28 1.382(8) ?
C27 H27 0.9500 ?
C28 C29 1.362(9) ?
C28 H28 0.9500 ?
C29 C30 1.366(9) ?
C29 H29 0.9500 ?
C30 C31 1.387(8) ?
C30 H30 0.9500 ?
C31 H31 0.9500 ?
C32 C37 1.383(7) ?
C32 C33 1.384(7) ?
C32 P2 1.830(5) ?
C33 C34 1.368(7) ?
C33 H33 0.9500 ?
C34 C35 1.383(8) ?
C34 H34 0.9500 ?
C35 C36 1.380(9) ?
C35 H35 0.9500 ?
C36 C37 1.380(8) ?
C36 H36 0.9500 ?
C37 H37 0.9500 ?
C38 C39 1.379(7) ?
C38 C43 1.392(7) ?
C38 P3 1.819(5) ?
C39 C40 1.389(8) ?
C39 H39 0.9500 ?
C40 C41 1.381(9) ?
C40 H40 0.9500 ?
C41 C42 1.362(9) ?
C41 H41 0.9500 ?
C42 C43 1.394(8) ?
C42 H42 0.9500 ?
C43 H43 0.9500 ?
C44 C49 1.381(8) ?
C44 C45 1.391(7) ?
C44 P3 1.828(5) ?
C45 C46 1.366(8) ?
C45 H45 0.9500 ?
C46 C47 1.372(9) ?
C46 H46 0.9500 ?
C47 C48 1.367(9) ?
C47 H47 0.9500 ?
C48 C49 1.360(7) ?
C48 H48 0.9500 ?
C49 H49 0.9500 ?
C50 C55 1.384(7) ?
C50 C51 1.385(7) ?
C50 P3 1.834(5) ?
C51 C52 1.357(7) ?
C51 H51 0.9500 ?
C52 C53 1.377(9) ?
C52 H52 0.9500 ?
C53 C54 1.356(9) ?
C53 H53 0.9500 ?
C54 C55 1.382(8) ?
C54 H54 0.9500 ?
C55 H55 0.9500 ?
Fe P1 2.2389(14) yes
Fe Pt 2.5555(9) yes
O4 S 1.432(4) ?
O5 S 1.424(4) ?
P2 Pt 2.3278(13) yes
P3 Pt 2.2680(13) yes
