#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179248 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316875.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_4316875
loop_
_publ_author_name
'Chelsea L. Mandell'
'Shannon S. Kleinbach'
'William G. Dougherty'
'W. Scott Kassel'
'Chip Nataro'
_publ_section_title
;
 Electrochemistry of 1,1'-Bis(2,4-dialkylphosphetanyl)ferrocene and
 1,1'-Bis(2,5-dialkylphospholanyl)ferrocene Ligands: Free Phosphines,
 Metal Complexes, and Chalcogenides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9718
_journal_page_last               9727
_journal_paper_doi               10.1021/ic1016164
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_sum            'C30 H48 Cl2 Fe P2 Pt'
_chemical_formula_weight         792.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.259(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6457(15)
_cell_length_b                   16.942(2)
_cell_length_c                   17.134(2)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.57
_cell_volume                     3089.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    5.288
_exptl_absorpt_correction_T_max  0.7085
_exptl_absorpt_correction_T_min  0.5043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         22742
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0361
_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)+(0.0209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                20152
_reflns_number_total             22742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016164_si_002_05.cif
_cod_data_source_block           '[PtCl2(RiPrFL)]'
_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_original_cell_volume        3089.4(7)
_cod_database_code               4316875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Fe1 Fe 0.29755(6) 1.06589(3) 0.95210(4) 0.01745(12) Uani 1 1 d . . .
Fe2 Fe 0.79150(6) 0.44007(4) 0.51733(4) 0.01945(13) Uani 1 1 d . . .
Pt1 Pt 0.137993(13) 0.831313(8) 0.948847(9) 0.01486(3) Uani 1 1 d . . .
Pt2 Pt 0.625515(13) 0.668584(8) 0.550043(9) 0.01413(3) Uani 1 1 d . . .
Cl1 Cl -0.05782(10) 0.76945(6) 0.92494(7) 0.0257(2) Uani 1 1 d . . .
Cl2 Cl 0.21822(11) 0.70196(6) 0.95906(8) 0.0300(3) Uani 1 1 d . . .
Cl3 Cl 0.42895(10) 0.72110(6) 0.58328(7) 0.0243(2) Uani 1 1 d . . .
Cl4 Cl 0.70087(11) 0.79922(6) 0.55927(7) 0.0242(2) Uani 1 1 d . . .
P1 P 0.04331(10) 0.94986(6) 0.93372(6) 0.0149(2) Uani 1 1 d . . .
P2 P 0.33558(10) 0.86986(6) 0.97911(7) 0.0164(2) Uani 1 1 d . . .
P3 P 0.53315(10) 0.54865(6) 0.54674(7) 0.0159(2) Uani 1 1 d . . .
P4 P 0.82320(10) 0.63752(6) 0.51488(6) 0.01479(19) Uani 1 1 d . . .
C1 C 0.1356(4) 1.0321(2) 0.9006(3) 0.0168(8) Uani 1 1 d . . .
C2 C 0.2367(4) 1.0262(3) 0.8461(3) 0.0209(8) Uani 1 1 d . . .
H2A H 0.2651 0.9768 0.8198 0.025 Uiso 1 1 calc R . .
C3 C 0.2896(4) 1.1025(3) 0.8366(3) 0.0263(10) Uani 1 1 d . . .
H3A H 0.3633 1.1157 0.8039 0.032 Uiso 1 1 calc R . .
C4 C 0.2232(4) 1.1558(2) 0.8839(3) 0.0247(9) Uani 1 1 d . . .
H4A H 0.2424 1.2133 0.8903 0.030 Uiso 1 1 calc R . .
C5 C 0.1274(4) 1.1144(2) 0.9225(3) 0.0202(9) Uani 1 1 d . . .
H5A H 0.0661 1.1376 0.9595 0.024 Uiso 1 1 calc R . .
C6 C 0.3669(4) 0.9709(2) 1.0079(2) 0.0169(8) Uani 1 1 d . . .
C7 C 0.4690(4) 1.0210(3) 0.9838(3) 0.0209(9) Uani 1 1 d . . .
H7A H 0.5370 1.0058 0.9474 0.025 Uiso 1 1 calc R . .
C8 C 0.4552(4) 1.0960(3) 1.0199(3) 0.0256(10) Uani 1 1 d . . .
H8A H 0.5103 1.1430 1.0117 0.031 Uiso 1 1 calc R . .
C9 C 0.3462(4) 1.0943(3) 1.0653(3) 0.0229(9) Uani 1 1 d . . .
H9A H 0.3119 1.1394 1.0959 0.028 Uiso 1 1 calc R . .
C10 C 0.2928(4) 1.0173(3) 1.0596(3) 0.0200(8) Uani 1 1 d . . .
H10A H 0.2156 0.9990 1.0865 0.024 Uiso 1 1 calc R . .
C11 C -0.0552(5) 0.9548(3) 0.7767(3) 0.0264(10) Uani 1 1 d . . .
H11A H 0.0321 0.9336 0.7725 0.032 Uiso 1 1 calc R . .
C12 C -0.0565(5) 1.0388(3) 0.7433(3) 0.0365(13) Uani 1 1 d . . .
H12A H -0.0326 1.0372 0.6884 0.055 Uiso 1 1 calc R . .
H12B H 0.0034 1.0716 0.7729 0.055 Uiso 1 1 calc R . .
H12C H -0.1410 1.0611 0.7472 0.055 Uiso 1 1 calc R . .
C13 C -0.1427(5) 0.9015(3) 0.7291(3) 0.0370(12) Uani 1 1 d . . .
H13A H -0.1221 0.9052 0.6737 0.056 Uiso 1 1 calc R . .
H13B H -0.2299 0.9181 0.7361 0.056 Uiso 1 1 calc R . .
H13C H -0.1326 0.8468 0.7467 0.056 Uiso 1 1 calc R . .
C14 C -0.0915(4) 0.9515(3) 0.8642(3) 0.0212(9) Uani 1 1 d . . .
H14A H -0.1363 0.9003 0.8712 0.025 Uiso 1 1 calc R . .
C15 C -0.1764(4) 1.0151(3) 0.8990(3) 0.0279(10) Uani 1 1 d . . .
H15A H -0.2619 1.0123 0.8752 0.033 Uiso 1 1 calc R . .
H15B H -0.1416 1.0684 0.8896 0.033 Uiso 1 1 calc R . .
C16 C -0.1802(4) 0.9979(3) 0.9872(3) 0.0271(10) Uani 1 1 d . . .
H16A H -0.2228 1.0415 1.0145 0.033 Uiso 1 1 calc R . .
H16B H -0.2270 0.9484 0.9966 0.033 Uiso 1 1 calc R . .
C17 C -0.0433(4) 0.9899(3) 1.0174(3) 0.0207(9) Uani 1 1 d . . .
H17A H -0.0120 1.0451 1.0249 0.025 Uiso 1 1 calc R . .
C18 C -0.0228(4) 0.9485(3) 1.0969(3) 0.0271(10) Uani 1 1 d . . .
H18A H 0.0647 0.9271 1.0982 0.033 Uiso 1 1 calc R . .
C19 C -0.0310(6) 1.0101(4) 1.1628(3) 0.0501(17) Uani 1 1 d . . .
H19A H -0.0222 0.9836 1.2135 0.075 Uiso 1 1 calc R . .
H19B H -0.1125 1.0369 1.1593 0.075 Uiso 1 1 calc R . .
H19C H 0.0366 1.0489 1.1576 0.075 Uiso 1 1 calc R . .
C20 C -0.1115(5) 0.8794(3) 1.1102(3) 0.0349(12) Uani 1 1 d . . .
H20A H -0.1092 0.8435 1.0654 0.052 Uiso 1 1 calc R . .
H20B H -0.1972 0.8992 1.1162 0.052 Uiso 1 1 calc R . .
H20C H -0.0850 0.8510 1.1577 0.052 Uiso 1 1 calc R . .
C21 C 0.3660(5) 0.8328(3) 1.1438(3) 0.0318(10) Uani 1 1 d . . .
H21A H 0.3579 0.8912 1.1507 0.038 Uiso 1 1 calc R . .
C22 C 0.2388(5) 0.7958(4) 1.1562(4) 0.0479(16) Uani 1 1 d . . .
H22A H 0.1795 0.8143 1.1157 0.072 Uiso 1 1 calc R . .
H22B H 0.2084 0.8109 1.2077 0.072 Uiso 1 1 calc R . .
H22C H 0.2461 0.7382 1.1533 0.072 Uiso 1 1 calc R . .
C23 C 0.4586(6) 0.8017(3) 1.2064(3) 0.0432(14) Uani 1 1 d . . .
H23A H 0.4237 0.8099 1.2582 0.065 Uiso 1 1 calc R . .
H23B H 0.5385 0.8302 1.2028 0.065 Uiso 1 1 calc R . .
H23C H 0.4730 0.7452 1.1980 0.065 Uiso 1 1 calc R . .
C24 C 0.4138(4) 0.8169(2) 1.0611(3) 0.0216(9) Uani 1 1 d . . .
H24A H 0.4028 0.7591 1.0508 0.026 Uiso 1 1 calc R . .
C25 C 0.5520(4) 0.8365(3) 1.0467(3) 0.0280(10) Uani 1 1 d . . .
H25A H 0.5697 0.8922 1.0606 0.034 Uiso 1 1 calc R . .
H25B H 0.6076 0.8021 1.0789 0.034 Uiso 1 1 calc R . .
C26 C 0.5748(4) 0.8227(3) 0.9598(3) 0.0287(11) Uani 1 1 d . . .
H26A H 0.5878 0.7656 0.9507 0.034 Uiso 1 1 calc R . .
H26B H 0.6521 0.8507 0.9448 0.034 Uiso 1 1 calc R . .
C27 C 0.4625(4) 0.8521(2) 0.9076(3) 0.0212(9) Uani 1 1 d . . .
H27A H 0.4867 0.9045 0.8858 0.025 Uiso 1 1 calc R . .
C28 C 0.4384(4) 0.7966(3) 0.8383(3) 0.0275(10) Uani 1 1 d . . .
H28A H 0.4158 0.7434 0.8591 0.033 Uiso 1 1 calc R . .
C29 C 0.3341(4) 0.8235(3) 0.7824(3) 0.0312(11) Uani 1 1 d . . .
H29A H 0.2540 0.8239 0.8096 0.047 Uiso 1 1 calc R . .
H29B H 0.3283 0.7871 0.7380 0.047 Uiso 1 1 calc R . .
H29C H 0.3526 0.8768 0.7636 0.047 Uiso 1 1 calc R . .
C30 C 0.5597(5) 0.7884(3) 0.7908(3) 0.0361(12) Uani 1 1 d . . .
H30A H 0.6277 0.7682 0.8247 0.054 Uiso 1 1 calc R . .
H30B H 0.5833 0.8401 0.7701 0.054 Uiso 1 1 calc R . .
H30C H 0.5447 0.7516 0.7474 0.054 Uiso 1 1 calc R . .
C31 C 0.6309(4) 0.4650(2) 0.5713(3) 0.0205(9) Uani 1 1 d . . .
C32 C 0.7338(4) 0.4669(3) 0.6262(3) 0.0221(9) Uani 1 1 d . . .
H32A H 0.7613 0.5134 0.6582 0.027 Uiso 1 1 calc R . .
C33 C 0.7910(5) 0.3905(3) 0.6268(3) 0.0318(11) Uani 1 1 d . . .
H33A H 0.8668 0.3744 0.6584 0.038 Uiso 1 1 calc R . .
C34 C 0.7231(4) 0.3423(3) 0.5740(3) 0.0304(11) Uani 1 1 d . . .
H34A H 0.7442 0.2863 0.5613 0.036 Uiso 1 1 calc R . .
C35 C 0.6240(4) 0.3858(3) 0.5396(3) 0.0234(10) Uani 1 1 d . . .
H35A H 0.5613 0.3660 0.4999 0.028 Uiso 1 1 calc R . .
C36 C 0.8571(4) 0.5414(2) 0.4739(3) 0.0165(8) Uani 1 1 d . . .
C37 C 0.9607(4) 0.4896(3) 0.4943(3) 0.0215(9) Uani 1 1 d . . .
H37A H 1.0290 0.5012 0.5337 0.026 Uiso 1 1 calc R . .
C38 C 0.9471(4) 0.4186(3) 0.4508(3) 0.0252(10) Uani 1 1 d . . .
H38A H 1.0031 0.3714 0.4552 0.030 Uiso 1 1 calc R . .
C39 C 0.8392(4) 0.4249(3) 0.4025(3) 0.0264(10) Uani 1 1 d . . .
H39A H 0.8056 0.3832 0.3664 0.032 Uiso 1 1 calc R . .
C40 C 0.7844(4) 0.5001(3) 0.4153(3) 0.0202(8) Uani 1 1 d . . .
H40A H 0.7062 0.5204 0.3889 0.024 Uiso 1 1 calc R . .
C41 C 0.4312(4) 0.5029(3) 0.6939(3) 0.0280(10) Uani 1 1 d . . .
H41A H 0.4865 0.4554 0.6900 0.034 Uiso 1 1 calc R . .
C42 C 0.3133(5) 0.4793(4) 0.7377(3) 0.0403(14) Uani 1 1 d . . .
H42A H 0.2741 0.4334 0.7122 0.060 Uiso 1 1 calc R . .
H42B H 0.2538 0.5234 0.7373 0.060 Uiso 1 1 calc R . .
H42C H 0.3363 0.4658 0.7918 0.060 Uiso 1 1 calc R . .
C43 C 0.5020(6) 0.5656(4) 0.7405(3) 0.0407(13) Uani 1 1 d . . .
H43A H 0.5779 0.5807 0.7129 0.061 Uiso 1 1 calc R . .
H43B H 0.5255 0.5446 0.7921 0.061 Uiso 1 1 calc R . .
H43C H 0.4481 0.6120 0.7467 0.061 Uiso 1 1 calc R . .
C44 C 0.3971(4) 0.5303(3) 0.6114(3) 0.0208(9) Uani 1 1 d . . .
H44A H 0.3487 0.5806 0.6155 0.025 Uiso 1 1 calc R . .
C45 C 0.3183(4) 0.4726(3) 0.5610(3) 0.0260(10) Uani 1 1 d . . .
H45A H 0.3569 0.4195 0.5623 0.031 Uiso 1 1 calc R . .
H45B H 0.2322 0.4686 0.5813 0.031 Uiso 1 1 calc R . .
C46 C 0.3142(4) 0.5038(3) 0.4789(3) 0.0266(10) Uani 1 1 d . . .
H46A H 0.2640 0.5530 0.4763 0.032 Uiso 1 1 calc R . .
H46B H 0.2746 0.4646 0.4433 0.032 Uiso 1 1 calc R . .
C47 C 0.4496(4) 0.5204(3) 0.4543(3) 0.0201(9) Uani 1 1 d . . .
H47A H 0.4852 0.4681 0.4390 0.024 Uiso 1 1 calc R . .
C48 C 0.4655(4) 0.5750(3) 0.3830(3) 0.0227(9) Uani 1 1 d . . .
H48A H 0.5533 0.5958 0.3856 0.027 Uiso 1 1 calc R . .
C49 C 0.4516(6) 0.5274(4) 0.3071(3) 0.0414(14) Uani 1 1 d . . .
H49A H 0.4526 0.5635 0.2624 0.062 Uiso 1 1 calc R . .
H49B H 0.3720 0.4984 0.3069 0.062 Uiso 1 1 calc R . .
H49C H 0.5215 0.4900 0.3036 0.062 Uiso 1 1 calc R . .
C50 C 0.3785(5) 0.6453(3) 0.3813(3) 0.0352(12) Uani 1 1 d . . .
H50A H 0.4055 0.6825 0.3413 0.053 Uiso 1 1 calc R . .
H50B H 0.3809 0.6712 0.4324 0.053 Uiso 1 1 calc R . .
H50C H 0.2926 0.6277 0.3690 0.053 Uiso 1 1 calc R . .
C51 C 0.9372(4) 0.6976(3) 0.6620(3) 0.0227(9) Uani 1 1 d . . .
H51A H 0.9141 0.7527 0.6464 0.027 Uiso 1 1 calc R . .
C52 C 0.8353(4) 0.6650(3) 0.7148(3) 0.0268(9) Uani 1 1 d . . .
H52A H 0.8363 0.6943 0.7642 0.040 Uiso 1 1 calc R . .
H52B H 0.8515 0.6090 0.7253 0.040 Uiso 1 1 calc R . .
H52C H 0.7529 0.6709 0.6888 0.040 Uiso 1 1 calc R . .
C53 C 1.0618(5) 0.6999(3) 0.7088(3) 0.0343(12) Uani 1 1 d . . .
H53A H 1.0491 0.7266 0.7587 0.051 Uiso 1 1 calc R . .
H53B H 1.1248 0.7286 0.6791 0.051 Uiso 1 1 calc R . .
H53C H 1.0911 0.6459 0.7185 0.051 Uiso 1 1 calc R . .
C54 C 0.9554(4) 0.6482(2) 0.5875(2) 0.0185(8) Uani 1 1 d . . .
H54A H 0.9799 0.5938 0.6046 0.022 Uiso 1 1 calc R . .
C55 C 1.0652(4) 0.6810(3) 0.5385(3) 0.0252(10) Uani 1 1 d . . .
H55A H 1.0839 0.7358 0.5551 0.030 Uiso 1 1 calc R . .
H55B H 1.1413 0.6488 0.5486 0.030 Uiso 1 1 calc R . .
C56 C 1.0338(4) 0.6802(3) 0.4515(3) 0.0234(9) Uani 1 1 d . . .
H56A H 1.0486 0.6270 0.4297 0.028 Uiso 1 1 calc R . .
H56B H 1.0873 0.7184 0.4239 0.028 Uiso 1 1 calc R . .
C57 C 0.8950(4) 0.7028(3) 0.4412(2) 0.0186(8) Uani 1 1 d . . .
H57A H 0.8858 0.7584 0.4599 0.022 Uiso 1 1 calc R . .
C58 C 0.8400(4) 0.6991(3) 0.3575(3) 0.0241(9) Uani 1 1 d . . .
H58A H 0.8324 0.6425 0.3415 0.029 Uiso 1 1 calc R . .
C59 C 0.7107(5) 0.7371(3) 0.3516(3) 0.0321(11) Uani 1 1 d . . .
H59A H 0.6549 0.7118 0.3889 0.048 Uiso 1 1 calc R . .
H59B H 0.6760 0.7303 0.2986 0.048 Uiso 1 1 calc R . .
H59C H 0.7177 0.7935 0.3636 0.048 Uiso 1 1 calc R . .
C60 C 0.9264(5) 0.7416(3) 0.3001(3) 0.0355(12) Uani 1 1 d . . .
H60A H 0.8893 0.7389 0.2473 0.053 Uiso 1 1 calc R . .
H60B H 1.0089 0.7159 0.3008 0.053 Uiso 1 1 calc R . .
H60C H 0.9361 0.7969 0.3158 0.053 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'
Cl Cl 0.1484 0.1585 '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'
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 Fe1 C6 106.56(16) . . ?
C1 Fe1 C10 104.31(17) . . ?
C6 Fe1 C10 41.79(17) . . ?
C1 Fe1 C2 41.95(17) . . ?
C6 Fe1 C2 105.53(17) . . ?
C10 Fe1 C2 131.90(17) . . ?
C1 Fe1 C7 140.11(17) . . ?
C6 Fe1 C7 41.89(17) . . ?
C10 Fe1 C7 69.21(18) . . ?
C2 Fe1 C7 112.41(18) . . ?
C1 Fe1 C5 41.87(17) . . ?
C6 Fe1 C5 139.17(18) . . ?
C10 Fe1 C5 110.54(19) . . ?
C2 Fe1 C5 69.31(18) . . ?
C7 Fe1 C5 177.99(18) . . ?
C1 Fe1 C9 132.82(18) . . ?
C6 Fe1 C9 69.84(17) . . ?
C10 Fe1 C9 40.93(17) . . ?
C2 Fe1 C9 172.64(18) . . ?
C7 Fe1 C9 68.30(19) . . ?
C5 Fe1 C9 110.14(19) . . ?
C1 Fe1 C4 69.28(16) . . ?
C6 Fe1 C4 173.63(18) . . ?
C10 Fe1 C4 143.03(19) . . ?
C2 Fe1 C4 68.13(18) . . ?
C7 Fe1 C4 139.01(18) . . ?
C5 Fe1 C4 40.23(17) . . ?
C9 Fe1 C4 116.52(18) . . ?
C1 Fe1 C3 69.40(17) . . ?
C6 Fe1 C3 134.57(19) . . ?
C10 Fe1 C3 172.36(18) . . ?
C2 Fe1 C3 40.47(17) . . ?
C7 Fe1 C3 112.54(19) . . ?
C5 Fe1 C3 67.98(19) . . ?
C9 Fe1 C3 146.67(18) . . ?
C4 Fe1 C3 39.93(19) . . ?
C1 Fe1 C8 172.18(19) . . ?
C6 Fe1 C8 69.33(17) . . ?
C10 Fe1 C8 68.11(18) . . ?
C2 Fe1 C8 144.82(19) . . ?
C7 Fe1 C8 40.32(17) . . ?
C5 Fe1 C8 137.68(18) . . ?
C9 Fe1 C8 39.92(18) . . ?
C4 Fe1 C8 115.38(18) . . ?
C3 Fe1 C8 118.32(19) . . ?
C31 Fe2 C36 107.37(17) . . ?
C31 Fe2 C40 106.06(17) . . ?
C36 Fe2 C40 41.80(17) . . ?
C31 Fe2 C32 41.46(17) . . ?
C36 Fe2 C32 105.36(18) . . ?
C40 Fe2 C32 132.54(18) . . ?
C31 Fe2 C37 140.33(18) . . ?
C36 Fe2 C37 41.98(17) . . ?
C40 Fe2 C37 68.99(18) . . ?
C32 Fe2 C37 111.90(19) . . ?
C31 Fe2 C35 41.84(18) . . ?
C36 Fe2 C35 139.97(17) . . ?
C40 Fe2 C35 111.75(18) . . ?
C32 Fe2 C35 69.33(19) . . ?
C37 Fe2 C35 177.71(18) . . ?
C31 Fe2 C33 69.28(19) . . ?
C36 Fe2 C33 134.2(2) . . ?
C40 Fe2 C33 173.5(2) . . ?
C32 Fe2 C33 41.03(18) . . ?
C37 Fe2 C33 111.5(2) . . ?
C35 Fe2 C33 68.1(2) . . ?
C31 Fe2 C34 68.81(18) . . ?
C36 Fe2 C34 173.5(2) . . ?
C40 Fe2 C34 143.54(19) . . ?
C32 Fe2 C34 68.3(2) . . ?
C37 Fe2 C34 138.31(18) . . ?
C35 Fe2 C34 39.98(17) . . ?
C33 Fe2 C34 40.0(2) . . ?
C31 Fe2 C39 134.20(19) . . ?
C36 Fe2 C39 69.92(18) . . ?
C40 Fe2 C39 40.71(18) . . ?
C32 Fe2 C39 173.16(18) . . ?
C37 Fe2 C39 68.20(19) . . ?
C35 Fe2 C39 110.8(2) . . ?
C33 Fe2 C39 145.7(2) . . ?
C34 Fe2 C39 116.5(2) . . ?
C31 Fe2 C38 173.8(2) . . ?
C36 Fe2 C38 69.79(17) . . ?
C40 Fe2 C38 68.02(18) . . ?
C32 Fe2 C38 144.17(19) . . ?
C37 Fe2 C38 40.59(17) . . ?
C35 Fe2 C38 137.40(19) . . ?
C33 Fe2 C38 116.8(2) . . ?
C34 Fe2 C38 114.53(18) . . ?
C39 Fe2 C38 39.84(19) . . ?
P2 Pt1 P1 100.41(4) . . ?
P2 Pt1 Cl2 85.27(4) . . ?
P1 Pt1 Cl2 174.22(4) . . ?
P2 Pt1 Cl1 170.16(4) . . ?
P1 Pt1 Cl1 89.13(4) . . ?
Cl2 Pt1 Cl1 85.25(4) . . ?
P3 Pt2 P4 101.01(4) . . ?
P3 Pt2 Cl3 87.55(4) . . ?
P4 Pt2 Cl3 171.22(4) . . ?
P3 Pt2 Cl4 173.59(4) . . ?
P4 Pt2 Cl4 85.36(4) . . ?
Cl3 Pt2 Cl4 86.10(4) . . ?
C1 P1 C14 101.9(2) . . ?
C1 P1 C17 104.2(2) . . ?
C14 P1 C17 95.8(2) . . ?
C1 P1 Pt1 118.56(14) . . ?
C14 P1 Pt1 115.24(14) . . ?
C17 P1 Pt1 117.74(15) . . ?
C6 P2 C24 100.08(19) . . ?
C6 P2 C27 101.5(2) . . ?
C24 P2 C27 95.7(2) . . ?
C6 P2 Pt1 120.18(14) . . ?
C24 P2 Pt1 115.90(14) . . ?
C27 P2 Pt1 119.17(14) . . ?
C31 P3 C47 105.0(2) . . ?
C31 P3 C44 100.5(2) . . ?
C47 P3 C44 95.7(2) . . ?
C31 P3 Pt2 116.92(15) . . ?
C47 P3 Pt2 116.91(15) . . ?
C44 P3 Pt2 118.56(14) . . ?
C36 P4 C57 100.6(2) . . ?
C36 P4 C54 101.02(19) . . ?
C57 P4 C54 94.59(19) . . ?
C36 P4 Pt2 120.40(13) . . ?
C57 P4 Pt2 116.21(14) . . ?
C54 P4 Pt2 119.48(14) . . ?
C5 C1 C2 106.5(4) . . ?
C5 C1 P1 128.8(3) . . ?
C2 C1 P1 124.7(3) . . ?
C5 C1 Fe1 70.5(2) . . ?
C2 C1 Fe1 70.0(2) . . ?
P1 C1 Fe1 123.5(2) . . ?
C3 C2 C1 108.3(4) . . ?
C3 C2 Fe1 71.4(3) . . ?
C1 C2 Fe1 68.0(2) . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 68.1(3) . . ?
C5 C4 C3 109.0(4) . . ?
C5 C4 Fe1 69.0(2) . . ?
C3 C4 Fe1 70.3(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 Fe1 70.8(2) . . ?
C1 C5 Fe1 67.6(2) . . ?
C7 C6 C10 106.3(4) . . ?
C7 C6 P2 127.8(3) . . ?
C10 C6 P2 125.9(3) . . ?
C7 C6 Fe1 70.4(2) . . ?
C10 C6 Fe1 69.7(2) . . ?
P2 C6 Fe1 124.5(2) . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 Fe1 71.5(3) . . ?
C6 C7 Fe1 67.8(2) . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 Fe1 68.9(3) . . ?
C7 C8 Fe1 68.2(2) . . ?
C8 C9 C10 108.2(4) . . ?
C8 C9 Fe1 71.2(3) . . ?
C10 C9 Fe1 68.2(2) . . ?
C9 C10 C6 108.7(4) . . ?
C9 C10 Fe1 70.8(3) . . ?
C6 C10 Fe1 68.6(2) . . ?
C12 C11 C13 110.5(4) . . ?
C12 C11 C14 113.1(4) . . ?
C13 C11 C14 109.4(4) . . ?
C15 C14 C11 120.6(4) . . ?
C15 C14 P1 102.5(3) . . ?
C11 C14 P1 114.6(3) . . ?
C14 C15 C16 106.0(4) . . ?
C17 C16 C15 107.5(4) . . ?
C18 C17 C16 116.8(4) . . ?
C18 C17 P1 117.0(3) . . ?
C16 C17 P1 104.8(3) . . ?
C20 C18 C17 113.9(4) . . ?
C20 C18 C19 111.4(4) . . ?
C17 C18 C19 109.3(4) . . ?
C22 C21 C23 108.9(4) . . ?
C22 C21 C24 111.8(4) . . ?
C23 C21 C24 111.3(4) . . ?
C25 C24 C21 116.6(4) . . ?
C25 C24 P2 101.0(3) . . ?
C21 C24 P2 117.5(3) . . ?
C26 C25 C24 107.2(4) . . ?
C25 C26 C27 111.9(4) . . ?
C28 C27 C26 111.2(4) . . ?
C28 C27 P2 119.8(3) . . ?
C26 C27 P2 103.4(3) . . ?
C29 C28 C27 114.4(4) . . ?
C29 C28 C30 107.5(4) . . ?
C27 C28 C30 109.7(4) . . ?
C32 C31 C35 107.4(4) . . ?
C32 C31 P3 124.5(3) . . ?
C35 C31 P3 128.0(3) . . ?
C32 C31 Fe2 70.1(2) . . ?
C35 C31 Fe2 70.7(2) . . ?
P3 C31 Fe2 123.5(2) . . ?
C31 C32 C33 107.7(4) . . ?
C31 C32 Fe2 68.5(3) . . ?
C33 C32 Fe2 70.5(3) . . ?
C34 C33 C32 108.0(4) . . ?
C34 C33 Fe2 70.3(3) . . ?
C32 C33 Fe2 68.5(3) . . ?
C33 C34 C35 109.6(4) . . ?
C33 C34 Fe2 69.8(3) . . ?
C35 C34 Fe2 69.6(3) . . ?
C34 C35 C31 107.3(4) . . ?
C34 C35 Fe2 70.4(3) . . ?
C31 C35 Fe2 67.5(2) . . ?
C37 C36 C40 105.7(4) . . ?
C37 C36 P4 127.5(3) . . ?
C40 C36 P4 126.9(3) . . ?
C37 C36 Fe2 70.1(2) . . ?
C40 C36 Fe2 69.8(2) . . ?
P4 C36 Fe2 123.5(2) . . ?
C38 C37 C36 108.5(4) . . ?
C38 C37 Fe2 70.9(3) . . ?
C36 C37 Fe2 67.9(2) . . ?
C39 C38 C37 108.6(4) . . ?
C39 C38 Fe2 69.9(3) . . ?
C37 C38 Fe2 68.6(3) . . ?
C38 C39 C40 108.1(4) . . ?
C38 C39 Fe2 70.3(3) . . ?
C40 C39 Fe2 68.3(3) . . ?
C39 C40 C36 109.2(4) . . ?
C39 C40 Fe2 71.0(3) . . ?
C36 C40 Fe2 68.4(2) . . ?
C44 C41 C43 112.3(4) . . ?
C44 C41 C42 110.7(4) . . ?
C43 C41 C42 109.1(4) . . ?
C41 C44 C45 116.3(4) . . ?
C41 C44 P3 115.4(3) . . ?
C45 C44 P3 101.2(3) . . ?
C46 C45 C44 107.8(4) . . ?
C45 C46 C47 108.2(4) . . ?
C46 C47 C48 116.4(3) . . ?
C46 C47 P3 104.3(3) . . ?
C48 C47 P3 117.4(3) . . ?
C50 C48 C49 110.5(4) . . ?
C50 C48 C47 114.3(4) . . ?
C49 C48 C47 110.2(4) . . ?
C52 C51 C53 108.4(4) . . ?
C52 C51 C54 113.4(4) . . ?
C53 C51 C54 108.9(4) . . ?
C51 C54 C55 111.2(3) . . ?
C51 C54 P4 119.8(3) . . ?
C55 C54 P4 103.8(3) . . ?
C56 C55 C54 112.0(3) . . ?
C55 C56 C57 107.5(4) . . ?
C58 C57 C56 116.3(4) . . ?
C58 C57 P4 117.2(3) . . ?
C56 C57 P4 100.6(3) . . ?
C59 C58 C60 108.3(4) . . ?
C59 C58 C57 111.7(4) . . ?
C60 C58 C57 110.9(4) . . ?
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
Fe1 C1 2.003(4) . ?
Fe1 C6 2.005(4) . ?
Fe1 C10 2.019(4) . ?
Fe1 C2 2.030(4) . ?
Fe1 C7 2.040(4) . ?
Fe1 C5 2.043(4) . ?
Fe1 C9 2.054(5) . ?
Fe1 C4 2.067(4) . ?
Fe1 C3 2.074(5) . ?
Fe1 C8 2.083(4) . ?
Fe2 C31 2.006(4) . ?
Fe2 C36 2.003(4) . ?
Fe2 C40 2.022(4) . ?
Fe2 C32 2.028(5) . ?
Fe2 C37 2.033(4) . ?
Fe2 C35 2.050(4) . ?
Fe2 C33 2.055(5) . ?
Fe2 C34 2.061(4) . ?
Fe2 C39 2.059(5) . ?
Fe2 C38 2.064(5) . ?
Pt1 P2 2.2521(11) . ?
Pt1 P1 2.2595(11) . ?
Pt1 Cl2 2.3571(11) . ?
Pt1 Cl1 2.3610(11) . ?
Pt2 P3 2.2575(11) . ?
Pt2 P4 2.2638(11) . ?
Pt2 Cl3 2.3553(11) . ?
Pt2 Cl4 2.3582(11) . ?
P1 C1 1.804(4) . ?
P1 C14 1.845(4) . ?
P1 C17 1.850(4) . ?
P2 C6 1.809(4) . ?
P2 C24 1.849(4) . ?
P2 C27 1.869(4) . ?
P3 C31 1.803(4) . ?
P3 C47 1.862(4) . ?
P3 C44 1.869(4) . ?
P4 C36 1.813(4) . ?
P4 C57 1.855(4) . ?
P4 C54 1.866(4) . ?
C1 C5 1.446(6) . ?
C1 C2 1.444(6) . ?
C2 C3 1.420(6) . ?
C3 C4 1.414(7) . ?
C4 C5 1.414(6) . ?
C6 C7 1.446(6) . ?
C6 C10 1.435(6) . ?
C7 C8 1.422(6) . ?
C8 C9 1.413(7) . ?
C9 C10 1.424(6) . ?
C11 C12 1.533(7) . ?
C11 C13 1.523(7) . ?
C11 C14 1.556(6) . ?
C14 C15 1.535(6) . ?
C15 C16 1.541(7) . ?
C16 C17 1.542(6) . ?
C17 C18 1.543(7) . ?
C18 C20 1.525(7) . ?
C18 C19 1.541(7) . ?
C21 C22 1.511(8) . ?
C21 C23 1.533(7) . ?
C21 C24 1.541(7) . ?
C24 C25 1.533(6) . ?
C25 C26 1.531(7) . ?
C26 C27 1.559(6) . ?
C27 C28 1.530(6) . ?
C28 C29 1.521(7) . ?
C28 C30 1.548(7) . ?
C31 C32 1.428(6) . ?
C31 C35 1.449(6) . ?
C32 C33 1.431(6) . ?
C33 C34 1.406(7) . ?
C34 C35 1.406(6) . ?
C36 C37 1.446(6) . ?
C36 C40 1.436(6) . ?
C37 C38 1.421(6) . ?
C38 C39 1.405(7) . ?
C39 C40 1.420(6) . ?
C41 C44 1.525(6) . ?
C41 C43 1.520(7) . ?
C41 C42 1.530(6) . ?
C44 C45 1.539(6) . ?
C45 C46 1.503(7) . ?
C46 C47 1.537(6) . ?
C47 C48 1.544(6) . ?
C48 C50 1.508(6) . ?
C48 C49 1.533(7) . ?
C51 C52 1.532(6) . ?
C51 C53 1.536(6) . ?
C51 C54 1.543(6) . ?
C54 C55 1.557(6) . ?
C55 C56 1.520(6) . ?
C56 C57 1.533(6) . ?
C57 C58 1.539(6) . ?
C58 C59 1.521(7) . ?
C58 C60 1.538(7) . ?
