#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/32/8103231.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_8103231
loop_
_publ_author_name
'Zhi-Fang Zhang'
_publ_contact_author
;
     Z.F. Zhang
School of Chemistry and Chemical Engineering, Yulin University,
      Yulin 719000, P. R. China
;
_publ_section_title
;
 Crystal structure of (?-oxalato)bis[chlorotris(triphenylphosphine
 oxide-O)iron(III)] tetrachloroferrate(III),
 [FeCl(C18H15PO)3][C2O4][FeCl4]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              486
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C110 H90 Cl2 Fe2 O10 P6, 2(Cl4 Fe)'
_chemical_formula_sum            'C110 H90 Cl10 Fe4 O10 P6'
_chemical_formula_weight         2335.54
_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
_audit_update_record
;
2011-09-02 # Formatted by publCIF
;
_cell_angle_alpha                78.803(8)
_cell_angle_beta                 85.771(9)
_cell_angle_gamma                81.857(9)
_cell_formula_units_Z            1
_cell_length_a                   10.672(7)
_cell_length_b                   15.740(10)
_cell_length_c                   16.709(10)
_cell_measurement_reflns_used    3007
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.48
_cell_volume                     2722(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16701
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+1.3083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                6711
_reflns_number_total             10468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3560.cff
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103231
#BEGIN Tags that were not found in dictionaries:
_publ_section_exptl_
;
All H atoms on C atoms were generated geometrically and refined as riding 
atoms with d(C-H) = 0.95Å, and Uiso(H)=1.2 Ueq(O).Three Cl atoms of 
the FeCl₄ are disorderedover two equivalent positions.
;
#END Tags that were not found in dictionaries
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
Fe1 Fe 0.07617(5) 0.86965(3) 0.13044(3) 0.02917(15) Uani 1 1 d . . .
O1 O 0.0051(2) 0.78989(16) 0.07181(16) 0.0389(6) Uani 1 1 d . . .
O2 O -0.0241(2) 0.83058(17) 0.23169(15) 0.0409(7) Uani 1 1 d . . .
O3 O 0.1355(3) 0.96252(16) 0.17952(15) 0.0397(6) Uani 1 1 d . . .
O4 O -0.0816(2) 0.96235(15) 0.09152(14) 0.0335(6) Uani 1 1 d . . .
O5 O 0.1444(2) 0.93371(16) 0.01612(15) 0.0341(6) Uani 1 1 d . . .
P1 P -0.10944(10) 0.79240(7) 0.30129(6) 0.0362(3) Uani 1 1 d . . .
P2 P 0.21040(10) 0.98949(7) 0.24140(6) 0.0362(3) Uani 1 1 d . . .
P3 P 0.01286(10) 0.70210(6) 0.04577(6) 0.0338(2) Uani 1 1 d . . .
C1 C -0.1934(4) 0.8781(3) 0.3499(3) 0.0433(10) Uani 1 1 d . . .
C2 C -0.1588(4) 0.9619(3) 0.3301(3) 0.0526(12) Uani 1 1 d . . .
H2 H -0.0933 0.9742 0.2896 0.063 Uiso 1 1 calc R . .
C3 C -0.2192(5) 1.0273(3) 0.3692(4) 0.0729(16) Uani 1 1 d . . .
H3 H -0.1939 1.0841 0.3561 0.088 Uiso 1 1 calc R . .
C4 C -0.3148(5) 1.0108(4) 0.4263(4) 0.0826(18) Uani 1 1 d . . .
H4 H -0.3551 1.0559 0.4533 0.099 Uiso 1 1 calc R . .
C5 C -0.3533(6) 0.9296(4) 0.4452(4) 0.090(2) Uani 1 1 d . . .
H5 H -0.4206 0.9189 0.4847 0.108 Uiso 1 1 calc R . .
C6 C -0.2941(5) 0.8629(3) 0.4067(3) 0.0733(16) Uani 1 1 d . . .
H6 H -0.3222 0.8070 0.4190 0.088 Uiso 1 1 calc R . .
C7 C -0.2315(4) 0.7406(3) 0.2682(3) 0.0415(10) Uani 1 1 d . . .
C8 C -0.2927(5) 0.7847(3) 0.1990(3) 0.0597(13) Uani 1 1 d . . .
H8 H -0.2648 0.8367 0.1687 0.072 Uiso 1 1 calc R . .
C9 C -0.3943(5) 0.7528(4) 0.1742(4) 0.0739(16) Uani 1 1 d . . .
H9 H -0.4353 0.7825 0.1262 0.089 Uiso 1 1 calc R . .
C10 C -0.4361(5) 0.6790(4) 0.2182(4) 0.0775(17) Uani 1 1 d . . .
H10 H -0.5071 0.6579 0.2012 0.093 Uiso 1 1 calc R . .
C11 C -0.3759(5) 0.6349(3) 0.2869(4) 0.0787(17) Uani 1 1 d . . .
H11 H -0.4052 0.5834 0.3173 0.094 Uiso 1 1 calc R . .
C12 C -0.2720(5) 0.6654(3) 0.3121(3) 0.0586(13) Uani 1 1 d . . .
H12 H -0.2295 0.6345 0.3591 0.070 Uiso 1 1 calc R . .
C13 C -0.0179(4) 0.7149(3) 0.3756(2) 0.0445(10) Uani 1 1 d . . .
C14 C -0.0686(6) 0.6821(3) 0.4533(3) 0.0668(15) Uani 1 1 d . . .
H14 H -0.1531 0.7025 0.4693 0.080 Uiso 1 1 calc R . .
C15 C 0.0047(8) 0.6197(4) 0.5069(3) 0.087(2) Uani 1 1 d . . .
H15 H -0.0296 0.5973 0.5596 0.104 Uiso 1 1 calc R . .
C16 C 0.1267(8) 0.5901(4) 0.4838(4) 0.092(2) Uani 1 1 d . . .
H16 H 0.1758 0.5466 0.5205 0.110 Uiso 1 1 calc R . .
C17 C 0.1786(6) 0.6225(3) 0.4085(4) 0.0761(17) Uani 1 1 d . . .
H17 H 0.2632 0.6017 0.3934 0.091 Uiso 1 1 calc R . .
C18 C 0.1071(5) 0.6859(3) 0.3545(3) 0.0550(12) Uani 1 1 d . . .
H18 H 0.1438 0.7095 0.3029 0.066 Uiso 1 1 calc R . .
C19 C 0.3642(4) 1.0130(3) 0.1996(3) 0.0449(10) Uani 1 1 d . . .
C20 C 0.4162(5) 0.9837(3) 0.1300(3) 0.0654(14) Uani 1 1 d . . .
H20 H 0.3683 0.9538 0.1014 0.078 Uiso 1 1 calc R . .
C21 C 0.5386(6) 0.9981(4) 0.1021(4) 0.089(2) Uani 1 1 d . . .
H21 H 0.5750 0.9766 0.0551 0.106 Uiso 1 1 calc R . .
C22 C 0.6066(5) 1.0425(4) 0.1411(5) 0.089(2) Uani 1 1 d . . .
H22 H 0.6898 1.0527 0.1209 0.107 Uiso 1 1 calc R . .
C23 C 0.5564(5) 1.0731(4) 0.2098(4) 0.0823(19) Uani 1 1 d . . .
H23 H 0.6043 1.1045 0.2368 0.099 Uiso 1 1 calc R . .
C24 C 0.4364(5) 1.0580(3) 0.2392(3) 0.0663(14) Uani 1 1 d . . .
H24 H 0.4022 1.0784 0.2872 0.080 Uiso 1 1 calc R . .
C25 C 0.1238(4) 1.0858(3) 0.2715(3) 0.0444(10) Uani 1 1 d . . .
C26 C 0.0271(5) 1.1315(3) 0.2248(3) 0.0584(13) Uani 1 1 d . . .
H26 H 0.0080 1.1130 0.1768 0.070 Uiso 1 1 calc R . .
C27 C -0.0439(6) 1.2059(4) 0.2481(4) 0.0844(19) Uani 1 1 d . . .
H27 H -0.1104 1.2384 0.2158 0.101 Uiso 1 1 calc R . .
C28 C -0.0152(8) 1.2310(4) 0.3187(5) 0.094(2) Uani 1 1 d . . .
H28 H -0.0638 1.2805 0.3354 0.113 Uiso 1 1 calc R . .
C29 C 0.0799(8) 1.1868(5) 0.3642(5) 0.098(2) Uani 1 1 d . . .
H29 H 0.0988 1.2057 0.4122 0.118 Uiso 1 1 calc R . .
C30 C 0.1499(5) 1.1145(4) 0.3416(3) 0.0735(16) Uani 1 1 d . . .
H30 H 0.2172 1.0836 0.3741 0.088 Uiso 1 1 calc R . .
C31 C 0.2398(4) 0.9089(3) 0.3331(2) 0.0432(10) Uani 1 1 d . . .
C32 C 0.3511(5) 0.8503(3) 0.3374(3) 0.0613(13) Uani 1 1 d . . .
H32 H 0.4106 0.8522 0.2921 0.074 Uiso 1 1 calc R . .
C33 C 0.3737(6) 0.7896(4) 0.4081(4) 0.0869(19) Uani 1 1 d . . .
H33 H 0.4498 0.7498 0.4110 0.104 Uiso 1 1 calc R . .
C34 C 0.2901(8) 0.7852(4) 0.4735(4) 0.090(2) Uani 1 1 d . . .
H34 H 0.3078 0.7432 0.5217 0.108 Uiso 1 1 calc R . .
C35 C 0.1809(7) 0.8413(4) 0.4694(3) 0.0830(19) Uani 1 1 d . . .
H35 H 0.1216 0.8376 0.5149 0.100 Uiso 1 1 calc R . .
C36 C 0.1540(5) 0.9048(3) 0.3992(3) 0.0622(13) Uani 1 1 d . . .
H36 H 0.0778 0.9444 0.3973 0.075 Uiso 1 1 calc R . .
C37 C 0.1646(4) 0.6679(3) 0.0007(2) 0.0406(10) Uani 1 1 d . . .
C38 C 0.2336(5) 0.7306(3) -0.0462(3) 0.0613(13) Uani 1 1 d . . .
H38 H 0.2015 0.7908 -0.0517 0.074 Uiso 1 1 calc R . .
C39 C 0.3485(5) 0.7057(4) -0.0846(4) 0.0848(18) Uani 1 1 d . . .
H39 H 0.3955 0.7487 -0.1160 0.102 Uiso 1 1 calc R . .
C40 C 0.3949(5) 0.6178(4) -0.0770(4) 0.0817(18) Uani 1 1 d . . .
H40 H 0.4725 0.6007 -0.1048 0.098 Uiso 1 1 calc R . .
C41 C 0.3304(5) 0.5557(3) -0.0302(4) 0.0740(16) Uani 1 1 d . . .
H41 H 0.3639 0.4957 -0.0241 0.089 Uiso 1 1 calc R . .
C42 C 0.2157(4) 0.5805(3) 0.0085(3) 0.0586(13) Uani 1 1 d . . .
H42 H 0.1709 0.5370 0.0410 0.070 Uiso 1 1 calc R . .
C43 C -0.1031(4) 0.7111(2) -0.0288(2) 0.0344(9) Uani 1 1 d . . .
C44 C -0.0916(4) 0.6545(3) -0.0843(3) 0.0495(11) Uani 1 1 d . . .
H44 H -0.0187 0.6124 -0.0855 0.059 Uiso 1 1 calc R . .
C45 C -0.1870(5) 0.6598(3) -0.1377(3) 0.0594(13) Uani 1 1 d . . .
H45 H -0.1788 0.6219 -0.1762 0.071 Uiso 1 1 calc R . .
C46 C -0.2934(5) 0.7198(3) -0.1352(3) 0.0611(13) Uani 1 1 d . . .
H46 H -0.3593 0.7220 -0.1711 0.073 Uiso 1 1 calc R . .
C47 C -0.3056(5) 0.7766(3) -0.0813(3) 0.0588(13) Uani 1 1 d . . .
H47 H -0.3790 0.8185 -0.0807 0.071 Uiso 1 1 calc R . .
C48 C -0.2109(4) 0.7727(3) -0.0283(3) 0.0507(11) Uani 1 1 d . . .
H48 H -0.2191 0.8120 0.0089 0.061 Uiso 1 1 calc R . .
C49 C -0.0222(4) 0.6150(2) 0.1285(2) 0.0384(9) Uani 1 1 d . . .
C50 C -0.1281(4) 0.5733(3) 0.1291(3) 0.0489(11) Uani 1 1 d . . .
H50 H -0.1846 0.5904 0.0858 0.059 Uiso 1 1 calc R . .
C51 C -0.1509(5) 0.5062(3) 0.1938(3) 0.0640(14) Uani 1 1 d . . .
H51 H -0.2228 0.4767 0.1942 0.077 Uiso 1 1 calc R . .
C52 C -0.0704(6) 0.4821(3) 0.2572(3) 0.0664(15) Uani 1 1 d . . .
H52 H -0.0874 0.4369 0.3017 0.080 Uiso 1 1 calc R . .
C53 C 0.0351(6) 0.5239(3) 0.2557(3) 0.0665(14) Uani 1 1 d . . .
H53 H 0.0914 0.5072 0.2991 0.080 Uiso 1 1 calc R . .
C54 C 0.0592(5) 0.5895(3) 0.1919(3) 0.0535(12) Uani 1 1 d . . .
H54 H 0.1325 0.6177 0.1912 0.064 Uiso 1 1 calc R . .
C55 C 0.0652(3) 0.9924(2) -0.0217(2) 0.0291(8) Uani 1 1 d . . .
Cl1 Cl 0.26062(9) 0.77905(6) 0.15236(6) 0.0443(3) Uani 1 1 d . . .
Fe2 Fe 0.46563(7) 0.37050(5) 0.34839(5) 0.0605(2) Uani 1 1 d . . .
Cl2 Cl 0.38233(16) 0.46963(11) 0.24748(10) 0.0944(5) Uani 1 1 d . A .
Cl3A Cl 0.6511(5) 0.3185(4) 0.3075(3) 0.162(3) Uani 0.50 1 d P A 1
Cl4A Cl 0.4670(7) 0.4256(3) 0.4564(3) 0.140(2) Uani 0.50 1 d P A 1
Cl5A Cl 0.3576(7) 0.2624(5) 0.3733(4) 0.191(4) Uani 0.50 1 d P A 1
Cl3B Cl 0.6630(4) 0.3869(4) 0.3486(4) 0.165(3) Uani 0.50 1 d P A 2
Cl4B Cl 0.3843(6) 0.3906(4) 0.4693(3) 0.159(3) Uani 0.50 1 d P A 2
Cl5B Cl 0.4637(9) 0.2350(3) 0.3396(4) 0.202(4) Uani 0.50 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 '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
O2 Fe1 O1 91.91(12) . .
O2 Fe1 O3 90.99(12) . .
O1 Fe1 O3 172.60(11) . .
O2 Fe1 O5 166.21(10) . .
O1 Fe1 O5 88.05(11) . .
O3 Fe1 O5 87.52(11) . .
O2 Fe1 O4 88.26(11) . .
O1 Fe1 O4 86.42(11) . .
O3 Fe1 O4 86.87(11) . .
O5 Fe1 O4 77.98(10) . .
O2 Fe1 Cl1 101.06(9) . .
O1 Fe1 Cl1 93.03(9) . .
O3 Fe1 Cl1 93.10(9) . .
O5 Fe1 Cl1 92.71(8) . .
O4 Fe1 Cl1 170.69(7) . .
P3 O1 Fe1 150.09(17) . .
P1 O2 Fe1 171.10(19) . .
P2 O3 Fe1 150.67(17) . .
C55 O4 Fe1 114.1(2) 2_575 .
C55 O5 Fe1 114.8(2) . .
O2 P1 C13 110.31(19) . .
O2 P1 C7 112.87(18) . .
C13 P1 C7 109.4(2) . .
O2 P1 C1 110.01(18) . .
C13 P1 C1 109.1(2) . .
C7 P1 C1 105.0(2) . .
O3 P2 C19 111.42(19) . .
O3 P2 C25 108.15(19) . .
C19 P2 C25 109.3(2) . .
O3 P2 C31 115.17(17) . .
C19 P2 C31 105.2(2) . .
C25 P2 C31 107.4(2) . .
O1 P3 C37 113.25(17) . .
O1 P3 C43 108.07(16) . .
C37 P3 C43 107.86(19) . .
O1 P3 C49 113.34(17) . .
C37 P3 C49 107.12(19) . .
C43 P3 C49 106.90(18) . .
C2 C1 C6 118.6(4) . .
C2 C1 P1 119.8(3) . .
C6 C1 P1 121.6(3) . .
C3 C2 C1 120.4(4) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C4 C3 C2 120.3(5) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.5(5) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 120.2(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 120.0(5) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C12 C7 C8 120.0(4) . .
C12 C7 P1 123.1(4) . .
C8 C7 P1 116.7(3) . .
C9 C8 C7 119.9(5) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 120.4(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.1(5) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C12 120.3(5) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 119.4(5) . .
C7 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C18 C13 C14 119.0(4) . .
C18 C13 P1 118.6(3) . .
C14 C13 P1 122.4(4) . .
C15 C14 C13 119.9(6) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C14 120.1(6) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 120.9(6) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 119.8(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C13 120.3(5) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
C20 C19 C24 118.5(4) . .
C20 C19 P2 121.1(4) . .
C24 C19 P2 120.3(4) . .
C19 C20 C21 119.8(5) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 120.6(6) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 120.6(5) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C24 119.6(6) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C19 120.8(5) . .
C23 C24 H24 119.6 . .
C19 C24 H24 119.6 . .
C26 C25 C30 118.9(4) . .
C26 C25 P2 118.9(3) . .
C30 C25 P2 122.2(4) . .
C25 C26 C27 119.9(5) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 118.9(6) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
C29 C28 C27 121.3(6) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 120.1(6) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 120.9(6) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
C36 C31 C32 119.5(4) . .
C36 C31 P2 120.9(4) . .
C32 C31 P2 119.6(3) . .
C33 C32 C31 119.3(5) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C34 C33 C32 121.6(6) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C33 C34 C35 119.4(6) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C34 C35 C36 121.1(6) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C31 C36 C35 119.0(5) . .
C31 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C42 C37 C38 118.1(4) . .
C42 C37 P3 122.5(3) . .
C38 C37 P3 119.3(3) . .
C39 C38 C37 120.5(5) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 119.7(5) . .
C38 C39 H39 120.2 . .
C40 C39 H39 120.2 . .
C41 C40 C39 120.8(5) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C40 C41 C42 119.6(5) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C41 C42 C37 121.3(5) . .
C41 C42 H42 119.3 . .
C37 C42 H42 119.3 . .
C44 C43 C48 119.2(4) . .
C44 C43 P3 121.4(3) . .
C48 C43 P3 119.3(3) . .
C45 C44 C43 119.8(4) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C46 C45 C44 120.1(5) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 120.8(5) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C46 C47 C48 119.7(5) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C47 C48 C43 120.3(4) . .
C47 C48 H48 119.8 . .
C43 C48 H48 119.8 . .
C50 C49 C54 119.7(4) . .
C50 C49 P3 121.3(3) . .
C54 C49 P3 119.0(3) . .
C49 C50 C51 119.3(4) . .
C49 C50 H50 120.4 . .
C51 C50 H50 120.4 . .
C52 C51 C50 120.7(5) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C51 C52 C53 119.5(4) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 120.4(5) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C53 C54 C49 120.5(4) . .
C53 C54 H54 119.8 . .
C49 C54 H54 119.8 . .
O4 C55 O5 126.9(3) 2_575 .
O4 C55 C55 117.1(4) 2_575 2_575
O5 C55 C55 116.0(4) . 2_575
Cl5A Fe2 Cl3A 105.6(3) . .
Cl5A Fe2 Cl4A 109.8(2) . .
Cl3A Fe2 Cl4A 113.1(3) . .
Cl5A Fe2 Cl3B 136.0(3) . .
Cl3A Fe2 Cl3B 38.2(2) . .
Cl4A Fe2 Cl3B 78.9(3) . .
Cl5A Fe2 Cl5B 34.6(3) . .
Cl3A Fe2 Cl5B 71.3(3) . .
Cl4A Fe2 Cl5B 128.4(2) . .
Cl3B Fe2 Cl5B 105.6(3) . .
Cl5A Fe2 Cl4B 82.4(3) . .
Cl3A Fe2 Cl4B 132.5(2) . .
Cl4A Fe2 Cl4B 29.0(2) . .
Cl3B Fe2 Cl4B 105.4(3) . .
Cl5B Fe2 Cl4B 108.7(3) . .
Cl5A Fe2 Cl2 109.4(2) . .
Cl3A Fe2 Cl2 108.25(14) . .
Cl4A Fe2 Cl2 110.55(14) . .
Cl3B Fe2 Cl2 106.94(12) . .
Cl5B Fe2 Cl2 116.46(15) . .
Cl4B Fe2 Cl2 112.87(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.975(3) .
Fe1 O1 1.992(3) .
Fe1 O3 2.004(3) .
Fe1 O5 2.110(3) .
Fe1 O4 2.117(3) .
Fe1 Cl1 2.2695(16) .
O1 P3 1.517(3) .
O2 P1 1.507(3) .
O3 P2 1.509(3) .
O4 C55 1.257(4) 2_575
O5 C55 1.264(4) .
P1 C13 1.799(4) .
P1 C7 1.802(4) .
P1 C1 1.805(4) .
P2 C19 1.795(4) .
P2 C25 1.799(4) .
P2 C31 1.805(4) .
P3 C37 1.792(4) .
P3 C43 1.793(4) .
P3 C49 1.806(4) .
C1 C2 1.392(6) .
C1 C6 1.395(6) .
C2 C3 1.383(6) .
C2 H2 0.9500 .
C3 C4 1.363(7) .
C3 H3 0.9500 .
C4 C5 1.368(8) .
C4 H4 0.9500 .
C5 C6 1.389(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.374(6) .
C7 C8 1.385(6) .
C8 C9 1.378(7) .
C8 H8 0.9500 .
C9 C10 1.363(7) .
C9 H9 0.9500 .
C10 C11 1.373(8) .
C10 H10 0.9500 .
C11 C12 1.390(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.391(6) .
C13 C14 1.400(6) .
C14 C15 1.386(8) .
C14 H14 0.9500 .
C15 C16 1.373(9) .
C15 H15 0.9500 .
C16 C17 1.370(8) .
C16 H16 0.9500 .
C17 C18 1.388(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.383(6) .
C19 C24 1.395(6) .
C20 C21 1.389(7) .
C20 H20 0.9500 .
C21 C22 1.354(8) .
C21 H21 0.9500 .
C22 C23 1.373(8) .
C22 H22 0.9500 .
C23 C24 1.373(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.372(6) .
C25 C30 1.394(6) .
C26 C27 1.406(7) .
C26 H26 0.9500 .
C27 C28 1.382(9) .
C27 H27 0.9500 .
C28 C29 1.342(9) .
C28 H28 0.9500 .
C29 C30 1.372(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.380(6) .
C31 C32 1.394(6) .
C32 C33 1.381(7) .
C32 H32 0.9500 .
C33 C34 1.357(9) .
C33 H33 0.9500 .
C34 C35 1.356(9) .
C34 H34 0.9500 .
C35 C36 1.404(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.391(6) .
C37 C38 1.397(6) .
C38 C39 1.384(7) .
C38 H38 0.9500 .
C39 C40 1.387(7) .
C39 H39 0.9500 .
C40 C41 1.362(7) .
C40 H40 0.9500 .
C41 C42 1.383(7) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.392(5) .
C43 C48 1.396(6) .
C44 C45 1.386(6) .
C44 H44 0.9500 .
C45 C46 1.373(7) .
C45 H45 0.9500 .
C46 C47 1.374(7) .
C46 H46 0.9500 .
C47 C48 1.380(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.383(6) .
C49 C54 1.382(6) .
C50 C51 1.392(6) .
C50 H50 0.9500 .
C51 C52 1.374(7) .
C51 H51 0.9500 .
C52 C53 1.380(7) .
C52 H52 0.9500 .
C53 C54 1.369(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 O4 1.257(4) 2_575
C55 C55 1.532(7) 2_575
Fe2 Cl5A 2.147(4) .
Fe2 Cl3A 2.148(4) .
Fe2 Cl4A 2.150(4) .
Fe2 Cl3B 2.158(4) .
Fe2 Cl5B 2.169(4) .
Fe2 Cl4B 2.202(5) .
Fe2 Cl2 2.2077(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O2 Fe1 O1 P3 -91.7(3) .
O5 Fe1 O1 P3 102.1(3) .
O4 Fe1 O1 P3 -179.8(3) .
Cl1 Fe1 O1 P3 9.5(3) .
O2 Fe1 O3 P2 66.7(4) .
O5 Fe1 O3 P2 -127.0(4) .
O4 Fe1 O3 P2 154.9(4) .
Cl1 Fe1 O3 P2 -34.5(4) .
O2 Fe1 O4 C55 -178.4(2) 2_575
O1 Fe1 O4 C55 -86.3(2) 2_575
O3 Fe1 O4 C55 90.5(2) 2_575
O5 Fe1 O4 C55 2.4(2) 2_575
O2 Fe1 O5 C55 -4.8(6) .
O1 Fe1 O5 C55 85.2(2) .
O3 Fe1 O5 C55 -88.9(2) .
O4 Fe1 O5 C55 -1.6(2) .
Cl1 Fe1 O5 C55 178.1(2) .
Fe1 O3 P2 C19 95.7(4) .
Fe1 O3 P2 C25 -144.2(3) .
Fe1 O3 P2 C31 -24.0(4) .
Fe1 O1 P3 C37 -49.8(4) .
Fe1 O1 P3 C43 -169.3(3) .
Fe1 O1 P3 C49 72.5(4) .
O2 P1 C1 C2 -10.4(4) .
C13 P1 C1 C2 110.7(4) .
C7 P1 C1 C2 -132.1(4) .
O2 P1 C1 C6 168.9(4) .
C13 P1 C1 C6 -70.0(5) .
C7 P1 C1 C6 47.2(5) .
C6 C1 C2 C3 3.1(7) .
P1 C1 C2 C3 -177.5(4) .
C1 C2 C3 C4 -1.2(8) .
C2 C3 C4 C5 -0.7(10) .
C3 C4 C5 C6 0.6(10) .
C4 C5 C6 C1 1.4(10) .
C2 C1 C6 C5 -3.2(8) .
P1 C1 C6 C5 177.5(5) .
O2 P1 C7 C12 142.5(4) .
C13 P1 C7 C12 19.3(4) .
C1 P1 C7 C12 -97.6(4) .
O2 P1 C7 C8 -43.3(4) .
C13 P1 C7 C8 -166.5(3) .
C1 P1 C7 C8 76.5(4) .
C12 C7 C8 C9 -0.1(7) .
P1 C7 C8 C9 -174.4(4) .
C7 C8 C9 C10 1.1(8) .
C8 C9 C10 C11 -1.1(9) .
C9 C10 C11 C12 0.1(9) .
C8 C7 C12 C11 -0.9(7) .
P1 C7 C12 C11 173.1(4) .
C10 C11 C12 C7 0.9(8) .
O2 P1 C13 C18 -13.4(4) .
C7 P1 C13 C18 111.4(4) .
C1 P1 C13 C18 -134.3(3) .
O2 P1 C13 C14 167.6(3) .
C7 P1 C13 C14 -67.7(4) .
C1 P1 C13 C14 46.6(4) .
C18 C13 C14 C15 -1.8(7) .
P1 C13 C14 C15 177.2(4) .
C13 C14 C15 C16 0.0(8) .
C14 C15 C16 C17 1.1(9) .
C15 C16 C17 C18 -0.3(9) .
C16 C17 C18 C13 -1.6(7) .
C14 C13 C18 C17 2.7(7) .
P1 C13 C18 C17 -176.4(3) .
O3 P2 C19 C20 -18.0(4) .
C25 P2 C19 C20 -137.4(4) .
C31 P2 C19 C20 107.5(4) .
O3 P2 C19 C24 165.0(4) .
C25 P2 C19 C24 45.6(4) .
C31 P2 C19 C24 -69.5(4) .
C24 C19 C20 C21 1.1(8) .
P2 C19 C20 C21 -175.9(4) .
C19 C20 C21 C22 -1.6(9) .
C20 C21 C22 C23 0.9(10) .
C21 C22 C23 C24 0.3(10) .
C22 C23 C24 C19 -0.9(9) .
C20 C19 C24 C23 0.2(8) .
P2 C19 C24 C23 177.2(4) .
O3 P2 C25 C26 -15.2(4) .
C19 P2 C25 C26 106.3(4) .
C31 P2 C25 C26 -140.0(3) .
O3 P2 C25 C30 163.6(4) .
C19 P2 C25 C30 -74.9(4) .
C31 P2 C25 C30 38.7(4) .
C30 C25 C26 C27 -0.2(7) .
P2 C25 C26 C27 178.6(4) .
C25 C26 C27 C28 -0.7(8) .
C26 C27 C28 C29 1.2(9) .
C27 C28 C29 C30 -0.9(10) .
C28 C29 C30 C25 0.0(10) .
C26 C25 C30 C29 0.6(8) .
P2 C25 C30 C29 -178.2(5) .
O3 P2 C31 C36 -87.8(4) .
C19 P2 C31 C36 149.1(4) .
C25 P2 C31 C36 32.7(4) .
O3 P2 C31 C32 92.5(4) .
C19 P2 C31 C32 -30.6(4) .
C25 P2 C31 C32 -147.0(4) .
C36 C31 C32 C33 -0.5(7) .
P2 C31 C32 C33 179.2(4) .
C31 C32 C33 C34 0.3(9) .
C32 C33 C34 C35 0.5(10) .
C33 C34 C35 C36 -1.1(9) .
C32 C31 C36 C35 -0.1(7) .
P2 C31 C36 C35 -179.8(4) .
C34 C35 C36 C31 0.9(8) .
O1 P3 C37 C42 147.8(4) .
C43 P3 C37 C42 -92.6(4) .
C49 P3 C37 C42 22.1(4) .
O1 P3 C37 C38 -34.1(4) .
C43 P3 C37 C38 85.5(4) .
C49 P3 C37 C38 -159.8(4) .
C42 C37 C38 C39 1.0(8) .
P3 C37 C38 C39 -177.2(4) .
C37 C38 C39 C40 0.6(9) .
C38 C39 C40 C41 -2.0(10) .
C39 C40 C41 C42 1.7(10) .
C40 C41 C42 C37 -0.1(9) .
C38 C37 C42 C41 -1.2(7) .
P3 C37 C42 C41 176.9(4) .
O1 P3 C43 C44 157.3(3) .
C37 P3 C43 C44 34.6(4) .
C49 P3 C43 C44 -80.3(4) .
O1 P3 C43 C48 -26.5(4) .
C37 P3 C43 C48 -149.2(3) .
C49 P3 C43 C48 95.9(3) .
C48 C43 C44 C45 -0.2(6) .
P3 C43 C44 C45 176.0(3) .
C43 C44 C45 C46 -1.0(7) .
C44 C45 C46 C47 1.6(7) .
C45 C46 C47 C48 -1.0(7) .
C46 C47 C48 C43 -0.2(7) .
C44 C43 C48 C47 0.8(6) .
P3 C43 C48 C47 -175.5(3) .
O1 P3 C49 C50 114.4(4) .
C37 P3 C49 C50 -120.0(4) .
C43 P3 C49 C50 -4.6(4) .
O1 P3 C49 C54 -66.0(4) .
C37 P3 C49 C54 59.6(4) .
C43 P3 C49 C54 175.0(3) .
C54 C49 C50 C51 0.0(7) .
P3 C49 C50 C51 179.6(3) .
C49 C50 C51 C52 0.9(7) .
C50 C51 C52 C53 -1.2(8) .
C51 C52 C53 C54 0.5(8) .
C52 C53 C54 C49 0.4(8) .
C50 C49 C54 C53 -0.7(7) .
P3 C49 C54 C53 179.7(4) .
Fe1 O5 C55 O4 -177.6(3) 2_575
Fe1 O5 C55 C55 0.6(5) 2_575
