#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312953.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_4312953
loop_
_publ_author_name
'Li-Yi Zhang'
'Lin-Xi Shi'
'Zhong-Ning Chen'
_publ_contact_author
;
Zhong-Ning Chen
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
;
_publ_contact_author_email       '  czn@ms.fjirsm.ac.cn '
_publ_section_title
;
 Syntheses, Structures, and Electronic Interactions of
 Dicyanamide/Tricyanomethanide-Bridged Binuclear Organometallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              633
_journal_page_last               640
_journal_paper_doi               10.1021/ic025879t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C67 H68 Cl2 F6 Fe2 N3 O2 P4 Sb'
_chemical_formula_weight         1489.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2975(2)
_cell_length_b                   18.5124(4)
_cell_length_c                   29.1127(4)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      1.31
_cell_volume                     7006.4(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20208
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0946
_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)+(0.1115P)²+44.8457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2908
_reflns_number_gt                4601
_reflns_number_total             8585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025879t-6_s1_2.cif
_cod_data_source_block           2(Compound5SbF6)
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.76225(9) 0.91669(9) 0.23675(5) 0.0972(6) Uani 1 1 d . . .
Fe1 Fe -0.36945(14) 0.83467(11) 0.03267(7) 0.0509(6) Uani 1 1 d . . .
Fe2 Fe 0.17930(14) 0.81793(11) 0.21583(7) 0.0496(6) Uani 1 1 d . . .
P1 P -0.3116(3) 0.8506(2) -0.03273(12) 0.0516(10) Uani 1 1 d . . .
P2 P -0.3454(3) 0.7190(2) 0.02408(13) 0.0573(11) Uani 1 1 d . . .
P3 P 0.2570(3) 0.7905(2) 0.15826(13) 0.0505(10) Uani 1 1 d . . .
P4 P 0.2702(2) 0.9190(2) 0.22382(13) 0.0480(10) Uani 1 1 d . . .
N3 N -0.0701(10) 0.9091(7) 0.1094(5) 0.074(4) Uani 1 1 d . . .
N1 N -0.2294(9) 0.8538(6) 0.0660(4) 0.055(3) Uani 1 1 d . . .
N2 N 0.0697(9) 0.8599(6) 0.1685(4) 0.054(3) Uani 1 1 d . . .
F1 F 0.7728(14) 0.9783(11) 0.1886(6) 0.235(9) Uani 1 1 d . . .
F2 F 0.7951(13) 0.8402(10) 0.2011(6) 0.215(8) Uani 1 1 d . . .
F3 F 0.7497(13) 0.8563(10) 0.2817(6) 0.212(8) Uani 1 1 d . . .
F4 F 0.6246(8) 0.9056(9) 0.2098(5) 0.171(6) Uani 1 1 d . . .
F5 F 0.8997(9) 0.9294(9) 0.2629(6) 0.188(7) Uani 1 1 d . . .
F6 F 0.7306(12) 0.9880(11) 0.2721(7) 0.251(11) Uani 1 1 d . . .
O1 O -0.024(2) 0.3914(10) 0.1032(8) 0.219(10) Uani 1 1 d D . .
O2 O 0.191(3) 0.4886(18) 0.0885(12) 0.33(2) Uani 1 1 d D . .
C5 C -0.2280(11) 0.7706(8) -0.0371(5) 0.068(5) Uani 1 1 d . . .
H1B H -0.2153 0.7674 -0.0687 0.082 Uiso 1 1 calc R . .
H1C H -0.1624 0.7762 -0.0154 0.082 Uiso 1 1 calc R . .
C01 C -0.8354(7) 0.857(2) -0.1187(10) 0.35(3) Uani 1 1 d D . .
H01A H -0.8438 0.8437 -0.1515 0.416 Uiso 1 1 calc R . .
H01B H -0.8409 0.9094 -0.1179 0.416 Uiso 1 1 calc R . .
C6 C -0.2804(11) 0.7015(8) -0.0256(5) 0.066(4) Uani 1 1 d . . .
H2A H -0.2296 0.6635 -0.0170 0.079 Uiso 1 1 calc R . .
H2B H -0.3305 0.6857 -0.0529 0.079 Uiso 1 1 calc R . .
C02 C 0.078(2) 0.420(3) 0.1128(12) 0.36(4) Uani 1 1 d D . .
C03 C 0.141(3) 0.4773(14) 0.0409(9) 0.207(18) Uani 1 1 d D . .
C3 C 0.3044(10) 0.8750(7) 0.1371(5) 0.051(4) Uani 1 1 d . . .
H3A H 0.3577 0.8640 0.1200 0.061 Uiso 1 1 calc R . .
H3B H 0.2485 0.8988 0.1157 0.061 Uiso 1 1 calc R . .
C4 C 0.3476(10) 0.9259(8) 0.1777(5) 0.060(4) Uani 1 1 d . . .
H4A H 0.3459 0.9752 0.1662 0.072 Uiso 1 1 calc R . .
H4B H 0.4186 0.9134 0.1909 0.072 Uiso 1 1 calc R . .
C1 C -0.1529(12) 0.8756(8) 0.0881(5) 0.050(4) Uani 1 1 d . . .
C2 C 0.0006(12) 0.8791(8) 0.1413(5) 0.050(4) Uani 1 1 d . . .
C11 C -0.2297(10) 0.9274(9) -0.0349(5) 0.058(4) Uani 1 1 d . . .
C12 C -0.1639(12) 0.9293(9) -0.0682(6) 0.077(5) Uani 1 1 d . . .
H12A H -0.1619 0.8905 -0.0883 0.093 Uiso 1 1 calc R . .
C13 C -0.1032(12) 0.9902(12) -0.0700(8) 0.095(6) Uani 1 1 d . . .
H13A H -0.0606 0.9910 -0.0916 0.114 Uiso 1 1 calc R . .
C14 C -0.1035(16) 1.0476(12) -0.0421(8) 0.102(7) Uani 1 1 d . . .
H14A H -0.0596 1.0864 -0.0432 0.122 Uiso 1 1 calc R . .
C15 C -0.1707(16) 1.0481(11) -0.0114(6) 0.096(6) Uani 1 1 d . . .
H15A H -0.1758 1.0889 0.0067 0.116 Uiso 1 1 calc R . .
C16 C -0.2294(13) 0.9882(10) -0.0079(6) 0.084(5) Uani 1 1 d . . .
H16A H -0.2714 0.9888 0.0139 0.101 Uiso 1 1 calc R . .
C21 C -0.3960(11) 0.8588(9) -0.0903(5) 0.055(4) Uani 1 1 d . . .
C22 C -0.4105(13) 0.8041(10) -0.1236(7) 0.087(5) Uani 1 1 d . . .
H22A H -0.3783 0.7597 -0.1164 0.104 Uiso 1 1 calc R . .
C23 C -0.4757(15) 0.8160(13) -0.1696(6) 0.101(7) Uani 1 1 d . . .
H23A H -0.4821 0.7799 -0.1922 0.122 Uiso 1 1 calc R . .
C24 C -0.5271(14) 0.8787(13) -0.1800(7) 0.095(6) Uani 1 1 d . . .
H24A H -0.5709 0.8858 -0.2090 0.114 Uiso 1 1 calc R . .
C25 C -0.5126(12) 0.9319(10) -0.1462(6) 0.077(5) Uani 1 1 d . . .
H25A H -0.5462 0.9759 -0.1529 0.092 Uiso 1 1 calc R . .
C26 C -0.4494(10) 0.9215(10) -0.1026(5) 0.064(4) Uani 1 1 d . . .
H26A H -0.4430 0.9587 -0.0806 0.077 Uiso 1 1 calc R . .
C31 C -0.4626(12) 0.6646(9) 0.0117(6) 0.070(4) Uani 1 1 d . . .
C32 C -0.4955(13) 0.6239(10) 0.0457(7) 0.092(6) Uani 1 1 d . . .
H32A H -0.4542 0.6206 0.0757 0.110 Uiso 1 1 calc R . .
C33 C -0.5880(15) 0.5883(11) 0.0359(10) 0.120(8) Uani 1 1 d . . .
H33A H -0.6051 0.5582 0.0587 0.144 Uiso 1 1 calc R . .
C34 C -0.6550(17) 0.5955(13) -0.0054(11) 0.119(8) Uani 1 1 d . . .
H34A H -0.7195 0.5740 -0.0105 0.143 Uiso 1 1 calc R . .
C35 C -0.6255(16) 0.6352(14) -0.0398(9) 0.119(8) Uani 1 1 d . . .
H35A H -0.6693 0.6384 -0.0691 0.143 Uiso 1 1 calc R . .
C36 C -0.5300(14) 0.6718(10) -0.0319(6) 0.086(5) Uani 1 1 d . . .
H36A H -0.5123 0.7002 -0.0553 0.103 Uiso 1 1 calc R . .
C41 C -0.2660(11) 0.6688(9) 0.0734(6) 0.067(4) Uani 1 1 d . . .
C42 C -0.2326(12) 0.5990(9) 0.0675(6) 0.080(5) Uani 1 1 d . . .
H42A H -0.2491 0.5770 0.0382 0.096 Uiso 1 1 calc R . .
C43 C -0.1744(15) 0.5621(10) 0.1055(10) 0.108(7) Uani 1 1 d . . .
H43A H -0.1553 0.5145 0.1017 0.130 Uiso 1 1 calc R . .
C44 C -0.1454(14) 0.5940(14) 0.1475(8) 0.096(7) Uani 1 1 d . . .
H44A H -0.1022 0.5702 0.1721 0.115 Uiso 1 1 calc R . .
C45 C -0.1798(13) 0.6614(12) 0.1538(6) 0.087(5) Uani 1 1 d . . .
H45A H -0.1633 0.6822 0.1835 0.104 Uiso 1 1 calc R . .
C46 C -0.2387(11) 0.7001(10) 0.1172(6) 0.074(5) Uani 1 1 d . . .
H46A H -0.2598 0.7468 0.1221 0.089 Uiso 1 1 calc R . .
C51 C 0.3689(11) 0.7300(8) 0.1704(5) 0.053(4) Uani 1 1 d . . .
C52 C 0.3513(14) 0.6560(9) 0.1698(6) 0.083(5) Uani 1 1 d . . .
H52A H 0.2848 0.6377 0.1611 0.100 Uiso 1 1 calc R . .
C53 C 0.436(2) 0.6095(11) 0.1826(7) 0.100(6) Uani 1 1 d . . .
H53A H 0.4238 0.5601 0.1840 0.120 Uiso 1 1 calc R . .
C54 C 0.5357(19) 0.6344(13) 0.1932(7) 0.103(7) Uani 1 1 d . . .
H54A H 0.5910 0.6026 0.1994 0.123 Uiso 1 1 calc R . .
C55 C 0.5503(14) 0.7060(13) 0.1942(6) 0.093(6) Uani 1 1 d . . .
H55A H 0.6169 0.7241 0.2025 0.112 Uiso 1 1 calc R . .
C56 C 0.4676(12) 0.7543(9) 0.1830(5) 0.068(4) Uani 1 1 d . . .
H56A H 0.4803 0.8037 0.1841 0.081 Uiso 1 1 calc R . .
C61 C 0.1795(10) 0.7512(8) 0.1042(5) 0.058(4) Uani 1 1 d . . .
C62 C 0.2160(13) 0.7507(11) 0.0627(6) 0.096(6) Uani 1 1 d . . .
H62A H 0.2819 0.7681 0.0633 0.115 Uiso 1 1 calc R . .
C63 C 0.1587(16) 0.7254(11) 0.0210(7) 0.106(7) Uani 1 1 d . . .
H63A H 0.1844 0.7259 -0.0064 0.127 Uiso 1 1 calc R . .
C64 C 0.0617(16) 0.6992(12) 0.0210(7) 0.105(7) Uani 1 1 d . . .
H64A H 0.0211 0.6827 -0.0070 0.126 Uiso 1 1 calc R . .
C65 C 0.0235(14) 0.6968(11) 0.0611(8) 0.105(7) Uani 1 1 d . . .
H65A H -0.0412 0.6774 0.0606 0.126 Uiso 1 1 calc R . .
C66 C 0.0835(13) 0.7239(9) 0.1025(6) 0.079(5) Uani 1 1 d . . .
H66A H 0.0574 0.7234 0.1297 0.095 Uiso 1 1 calc R . .
C71 C 0.3646(10) 0.9280(8) 0.2797(5) 0.057(4) Uani 1 1 d . . .
C72 C 0.4605(11) 0.8947(8) 0.2865(6) 0.069(4) Uani 1 1 d . . .
H72A H 0.4814 0.8704 0.2622 0.083 Uiso 1 1 calc R . .
C73 C 0.5243(13) 0.8989(9) 0.3312(7) 0.084(5) Uani 1 1 d . . .
H73A H 0.5887 0.8772 0.3361 0.101 Uiso 1 1 calc R . .
C74 C 0.4964(15) 0.9335(10) 0.3678(6) 0.085(5) Uani 1 1 d . . .
H74A H 0.5404 0.9344 0.3972 0.102 Uiso 1 1 calc R . .
C75 C 0.4022(14) 0.9671(9) 0.3607(6) 0.077(5) Uani 1 1 d . . .
H75A H 0.3822 0.9915 0.3853 0.092 Uiso 1 1 calc R . .
C76 C 0.3369(11) 0.9647(7) 0.3167(5) 0.058(4) Uani 1 1 d . . .
H76A H 0.2736 0.9880 0.3120 0.070 Uiso 1 1 calc R . .
C81 C 0.2019(10) 1.0052(8) 0.2191(5) 0.050(4) Uani 1 1 d . . .
C82 C 0.2498(12) 1.0692(9) 0.2112(6) 0.072(5) Uani 1 1 d . . .
H82A H 0.3168 1.0678 0.2065 0.086 Uiso 1 1 calc R . .
C83 C 0.2002(16) 1.1346(9) 0.2101(6) 0.087(5) Uani 1 1 d . . .
H83A H 0.2340 1.1772 0.2058 0.105 Uiso 1 1 calc R . .
C84 C 0.1006(18) 1.1360(13) 0.2156(6) 0.099(7) Uani 1 1 d . . .
H84A H 0.0652 1.1797 0.2128 0.119 Uiso 1 1 calc R . .
C85 C 0.0525(14) 1.0749(12) 0.2249(6) 0.084(5) Uani 1 1 d . . .
H85A H -0.0142 1.0774 0.2300 0.101 Uiso 1 1 calc R . .
C86 C 0.1020(12) 1.0082(9) 0.2269(5) 0.069(4) Uani 1 1 d . . .
H86A H 0.0689 0.9663 0.2333 0.083 Uiso 1 1 calc R . .
C91 C -0.5307(12) 0.8329(11) 0.0211(7) 0.077(5) Uani 1 1 d . . .
H91A H -0.5774 0.8040 -0.0024 0.093 Uiso 1 1 calc R . .
C92 C -0.4896(12) 0.8134(10) 0.0668(7) 0.078(5) Uani 1 1 d . . .
H92A H -0.5015 0.7672 0.0813 0.094 Uiso 1 1 calc R . .
C93 C -0.4290(12) 0.8701(11) 0.0897(6) 0.073(5) Uani 1 1 d . . .
H93A H -0.3925 0.8704 0.1227 0.087 Uiso 1 1 calc R . .
C94 C -0.4307(12) 0.9269(9) 0.0572(7) 0.074(5) Uani 1 1 d . . .
H94A H -0.3978 0.9743 0.0633 0.089 Uiso 1 1 calc R . .
C95 C -0.4949(12) 0.9027(11) 0.0149(6) 0.074(5) Uani 1 1 d . . .
H95A H -0.5126 0.9308 -0.0142 0.089 Uiso 1 1 calc R . .
C96 C 0.107(2) 0.7259(13) 0.2347(6) 0.097(7) Uani 1 1 d . . .
H96A H 0.0651 0.6914 0.2135 0.116 Uiso 1 1 calc R . .
C97 C 0.214(2) 0.7231(14) 0.2516(10) 0.105(8) Uani 1 1 d . . .
H97A H 0.2610 0.6854 0.2453 0.126 Uiso 1 1 calc R . .
C98 C 0.237(2) 0.7781(19) 0.2829(8) 0.117(10) Uani 1 1 d . . .
H98A H 0.3054 0.7885 0.3018 0.140 Uiso 1 1 calc R . .
C99 C 0.155(3) 0.8151(11) 0.2840(9) 0.108(9) Uani 1 1 d . . .
H99A H 0.1531 0.8578 0.3037 0.129 Uiso 1 1 calc R . .
C100 C 0.0728(16) 0.7862(19) 0.2560(11) 0.113(10) Uani 1 1 d . . .
H10A H 0.0014 0.8027 0.2520 0.136 Uiso 1 1 calc R . .
Cl1 Cl -0.7069(7) 0.8352(9) -0.0910(4) 0.320(8) Uani 1 1 d D . .
Cl2 Cl -0.9431(7) 0.8218(8) -0.0989(4) 0.255(5) Uani 1 1 d D . .
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
F3 Sb1 F6 88.3(10) . . ?
F3 Sb1 F1 178.4(9) . . ?
F6 Sb1 F1 92.6(11) . . ?
F3 Sb1 F5 90.8(8) . . ?
F6 Sb1 F5 90.0(7) . . ?
F1 Sb1 F5 90.4(8) . . ?
F3 Sb1 F4 90.3(7) . . ?
F6 Sb1 F4 89.7(7) . . ?
F1 Sb1 F4 88.4(8) . . ?
F5 Sb1 F4 178.8(8) . . ?
F3 Sb1 F2 90.1(9) . . ?
F6 Sb1 F2 178.4(10) . . ?
F1 Sb1 F2 89.0(10) . . ?
F5 Sb1 F2 89.9(7) . . ?
F4 Sb1 F2 90.3(7) . . ?
N1 Fe1 C95 130.7(7) . . ?
N1 Fe1 C94 94.7(6) . . ?
C95 Fe1 C94 39.9(6) . . ?
N1 Fe1 C92 123.1(7) . . ?
C95 Fe1 C92 64.9(7) . . ?
C94 Fe1 C92 66.3(7) . . ?
N1 Fe1 C93 91.7(6) . . ?
C95 Fe1 C93 65.6(6) . . ?
C94 Fe1 C93 39.5(6) . . ?
C92 Fe1 C93 39.2(6) . . ?
N1 Fe1 C91 157.3(6) . . ?
C95 Fe1 C91 39.3(6) . . ?
C94 Fe1 C91 66.9(6) . . ?
C92 Fe1 C91 38.4(6) . . ?
C93 Fe1 C91 65.6(6) . . ?
N1 Fe1 P2 95.0(4) . . ?
C95 Fe1 P2 134.2(6) . . ?
C94 Fe1 P2 156.8(5) . . ?
C92 Fe1 P2 90.8(5) . . ?
C93 Fe1 P2 119.1(6) . . ?
C91 Fe1 P2 97.8(5) . . ?
N1 Fe1 P1 86.3(3) . . ?
C95 Fe1 P1 96.4(5) . . ?
C94 Fe1 P1 114.6(6) . . ?
C92 Fe1 P1 150.6(6) . . ?
C93 Fe1 P1 153.9(6) . . ?
C91 Fe1 P1 113.0(6) . . ?
P2 Fe1 P1 86.96(16) . . ?
N2 Fe2 C97 139.4(11) . . ?
N2 Fe2 C98 151.8(12) . . ?
C97 Fe2 C98 38.4(8) . . ?
N2 Fe2 C99 116.3(11) . . ?
C97 Fe2 C99 63.6(8) . . ?
C98 Fe2 C99 36.3(9) . . ?
N2 Fe2 C96 101.3(9) . . ?
C97 Fe2 C96 39.7(8) . . ?
C98 Fe2 C96 63.9(7) . . ?
C99 Fe2 C96 63.6(8) . . ?
N2 Fe2 C100 90.8(7) . . ?
C97 Fe2 C100 65.3(8) . . ?
C98 Fe2 C100 62.3(9) . . ?
C99 Fe2 C100 37.1(8) . . ?
C96 Fe2 C100 39.1(8) . . ?
N2 Fe2 P3 87.4(3) . . ?
C97 Fe2 P3 95.6(6) . . ?
C98 Fe2 P3 119.6(13) . . ?
C99 Fe2 P3 155.8(10) . . ?
C96 Fe2 P3 109.1(8) . . ?
C100 Fe2 P3 146.8(12) . . ?
N2 Fe2 P4 92.8(3) . . ?
C97 Fe2 P4 127.8(11) . . ?
C98 Fe2 P4 96.7(7) . . ?
C99 Fe2 P4 96.5(8) . . ?
C96 Fe2 P4 159.1(5) . . ?
C100 Fe2 P4 126.5(12) . . ?
P3 Fe2 P4 86.66(15) . . ?
C11 P1 C21 99.4(6) . . ?
C11 P1 C5 104.5(7) . . ?
C21 P1 C5 105.3(7) . . ?
C11 P1 Fe1 117.2(5) . . ?
C21 P1 Fe1 123.0(5) . . ?
C5 P1 Fe1 105.7(5) . . ?
C31 P2 C41 101.6(8) . . ?
C31 P2 C6 105.5(7) . . ?
C41 P2 C6 103.5(7) . . ?
C31 P2 Fe1 115.1(5) . . ?
C41 P2 Fe1 118.6(6) . . ?
C6 P2 Fe1 111.2(5) . . ?
C51 P3 C3 105.2(6) . . ?
C51 P3 C61 102.1(6) . . ?
C3 P3 C61 102.7(7) . . ?
C51 P3 Fe2 119.0(5) . . ?
C3 P3 Fe2 107.8(4) . . ?
C61 P3 Fe2 118.3(5) . . ?
C81 P4 C71 102.9(6) . . ?
C81 P4 C4 103.1(7) . . ?
C71 P4 C4 104.7(7) . . ?
C81 P4 Fe2 118.6(5) . . ?
C71 P4 Fe2 115.1(5) . . ?
C4 P4 Fe2 110.8(5) . . ?
C2 N3 C1 123.3(13) . . ?
C1 N1 Fe1 168.7(12) . . ?
C2 N2 Fe2 173.8(12) . . ?
C6 C5 P1 110.1(10) . . ?
Cl1 C01 Cl2 122.2(9) . . ?
C5 C6 P2 109.4(10) . . ?
C4 C3 P3 111.5(9) . . ?
C3 C4 P4 109.9(9) . . ?
N1 C1 N3 171.3(15) . . ?
N2 C2 N3 171.6(15) . . ?
C16 C11 C12 116.0(14) . . ?
C16 C11 P1 123.8(12) . . ?
C12 C11 P1 120.1(13) . . ?
C13 C12 C11 119.0(17) . . ?
C14 C13 C12 122.9(19) . . ?
C13 C14 C15 118.7(18) . . ?
C16 C15 C14 119.6(19) . . ?
C11 C16 C15 123.6(17) . . ?
C26 C21 C22 116.7(14) . . ?
C26 C21 P1 119.8(12) . . ?
C22 C21 P1 123.5(13) . . ?
C21 C22 C23 120.2(17) . . ?
C24 C23 C22 120.8(19) . . ?
C23 C24 C25 117.9(17) . . ?
C24 C25 C26 121.6(17) . . ?
C21 C26 C25 122.6(16) . . ?
C32 C31 C36 117.5(15) . . ?
C32 C31 P2 122.9(14) . . ?
C36 C31 P2 119.0(14) . . ?
C33 C32 C31 121.1(19) . . ?
C34 C33 C32 122(2) . . ?
C33 C34 C35 118(2) . . ?
C34 C35 C36 122(2) . . ?
C31 C36 C35 119.0(18) . . ?
C46 C41 C42 118.5(15) . . ?
C46 C41 P2 120.3(13) . . ?
C42 C41 P2 121.2(14) . . ?
C43 C42 C41 119.9(19) . . ?
C44 C43 C42 121.0(19) . . ?
C43 C44 C45 119.2(19) . . ?
C44 C45 C46 121.8(19) . . ?
C41 C46 C45 119.4(18) . . ?
C56 C51 C52 118.6(14) . . ?
C56 C51 P3 123.1(12) . . ?
C52 C51 P3 118.1(12) . . ?
C51 C52 C53 118.6(17) . . ?
C54 C53 C52 122.3(19) . . ?
C55 C54 C53 117.7(19) . . ?
C54 C55 C56 121.6(19) . . ?
C51 C56 C55 121.1(17) . . ?
C66 C61 C62 117.4(14) . . ?
C66 C61 P3 121.9(12) . . ?
C62 C61 P3 120.6(12) . . ?
C63 C62 C61 122.6(17) . . ?
C62 C63 C64 117.7(19) . . ?
C65 C64 C63 121.9(17) . . ?
C64 C65 C66 118.7(18) . . ?
C61 C66 C65 121.7(17) . . ?
C76 C71 C72 119.4(14) . . ?
C76 C71 P4 119.2(11) . . ?
C72 C71 P4 121.3(12) . . ?
C71 C72 C73 117.7(15) . . ?
C74 C73 C72 123.0(17) . . ?
C73 C74 C75 119.0(16) . . ?
C74 C75 C76 119.8(16) . . ?
C71 C76 C75 121.0(15) . . ?
C82 C81 C86 118.7(14) . . ?
C82 C81 P4 121.4(11) . . ?
C86 C81 P4 119.8(12) . . ?
C83 C82 C81 121.4(15) . . ?
C84 C83 C82 119.1(18) . . ?
C85 C84 C83 121.1(18) . . ?
C84 C85 C86 120.6(18) . . ?
C85 C86 C81 119.0(16) . . ?
C92 C91 C95 106.9(16) . . ?
C92 C91 Fe1 70.4(9) . . ?
C95 C91 Fe1 69.1(9) . . ?
C91 C92 C93 109.6(17) . . ?
C91 C92 Fe1 71.2(10) . . ?
C93 C92 Fe1 70.4(8) . . ?
C92 C93 C94 108.2(15) . . ?
C92 C93 Fe1 70.3(9) . . ?
C94 C93 Fe1 69.9(8) . . ?
C93 C94 C95 105.7(15) . . ?
C93 C94 Fe1 70.6(9) . . ?
C95 C94 Fe1 69.5(9) . . ?
C91 C95 C94 109.7(15) . . ?
C91 C95 Fe1 71.6(9) . . ?
C94 C95 Fe1 70.6(9) . . ?
C97 C96 C100 106.0(18) . . ?
C97 C96 Fe2 68.7(10) . . ?
C100 C96 Fe2 71.2(11) . . ?
C98 C97 C96 106.0(19) . . ?
C98 C97 Fe2 72.1(12) . . ?
C96 C97 Fe2 71.7(10) . . ?
C99 C98 C97 110(2) . . ?
C99 C98 Fe2 71.9(13) . . ?
C97 C98 Fe2 69.5(11) . . ?
C98 C99 C100 111(2) . . ?
C98 C99 Fe2 71.8(13) . . ?
C100 C99 Fe2 72.4(13) . . ?
C99 C100 C96 106.8(19) . . ?
C99 C100 Fe2 70.5(11) . . ?
C96 C100 Fe2 69.7(10) . . ?
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
Sb1 F3 1.754(15) . ?
Sb1 F6 1.779(14) . ?
Sb1 F1 1.836(14) . ?
Sb1 F5 1.842(12) . ?
Sb1 F4 1.845(11) . ?
Sb1 F2 1.860(14) . ?
Fe1 N1 1.942(12) . ?
Fe1 C95 2.067(15) . ?
Fe1 C94 2.082(15) . ?
Fe1 C92 2.090(15) . ?
Fe1 C93 2.091(14) . ?
Fe1 C91 2.100(15) . ?
Fe1 P2 2.187(5) . ?
Fe1 P1 2.218(4) . ?
Fe2 N2 1.945(13) . ?
Fe2 C97 2.045(17) . ?
Fe2 C98 2.077(18) . ?
Fe2 C99 2.08(2) . ?
Fe2 C96 2.083(17) . ?
Fe2 C100 2.102(17) . ?
Fe2 P3 2.206(4) . ?
Fe2 P4 2.213(4) . ?
P1 C11 1.800(15) . ?
P1 C21 1.817(15) . ?
P1 C5 1.873(14) . ?
P2 C31 1.826(15) . ?
P2 C41 1.845(14) . ?
P2 C6 1.862(14) . ?
P3 C51 1.835(14) . ?
P3 C3 1.840(13) . ?
P3 C61 1.841(14) . ?
P4 C81 1.828(14) . ?
P4 C71 1.842(15) . ?
P4 C4 1.860(13) . ?
N3 C2 1.299(19) . ?
N3 C1 1.302(19) . ?
N1 C1 1.157(17) . ?
N2 C2 1.136(17) . ?
O1 C02 1.422(5) . ?
O2 C03 1.417(5) . ?
C5 C6 1.527(19) . ?
C01 Cl1 1.776(5) . ?
C01 Cl2 1.777(5) . ?
C3 C4 1.526(18) . ?
C11 C16 1.37(2) . ?
C11 C12 1.44(2) . ?
C12 C13 1.39(2) . ?
C13 C14 1.34(3) . ?
C14 C15 1.39(3) . ?
C15 C16 1.37(2) . ?
C21 C26 1.369(19) . ?
C21 C22 1.39(2) . ?
C22 C23 1.45(2) . ?
C23 C24 1.35(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.38(2) . ?
C31 C32 1.39(2) . ?
C31 C36 1.40(2) . ?
C32 C33 1.37(2) . ?
C33 C34 1.35(3) . ?
C34 C35 1.36(3) . ?
C35 C36 1.41(2) . ?
C41 C46 1.38(2) . ?
C41 C42 1.39(2) . ?
C42 C43 1.39(2) . ?
C43 C44 1.34(3) . ?
C44 C45 1.35(2) . ?
C45 C46 1.38(2) . ?
C51 C56 1.362(18) . ?
C51 C52 1.39(2) . ?
C52 C53 1.40(2) . ?
C53 C54 1.38(3) . ?
C54 C55 1.34(2) . ?
C55 C56 1.40(2) . ?
C61 C66 1.365(19) . ?
C61 C62 1.39(2) . ?
C62 C63 1.37(2) . ?
C63 C64 1.38(2) . ?
C64 C65 1.37(2) . ?
C65 C66 1.39(2) . ?
C71 C76 1.387(18) . ?
C71 C72 1.393(19) . ?
C72 C73 1.40(2) . ?
C73 C74 1.36(2) . ?
C74 C75 1.38(2) . ?
C75 C76 1.388(19) . ?
C81 C82 1.386(19) . ?
C81 C86 1.395(19) . ?
C82 C83 1.38(2) . ?
C83 C84 1.37(2) . ?
C84 C85 1.36(2) . ?
C85 C86 1.40(2) . ?
C91 C92 1.38(2) . ?
C91 C95 1.40(2) . ?
C92 C93 1.40(2) . ?
C93 C94 1.41(2) . ?
C94 C95 1.42(2) . ?
C96 C97 1.40(3) . ?
C96 C100 1.40(3) . ?
C97 C98 1.36(3) . ?
C98 C99 1.29(3) . ?
C99 C100 1.33(3) . ?
