#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323410.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_4323410
loop_
_publ_author_name
'David G. McCollum'
'Glenn P. A. Yap'
'Louise Liable-Sands'
'Arnold L. Rheingold'
'B. Bosnich'
_publ_contact_author
;
        Prof. B. Bosnich
        University of Chicago
        Department of Chemistry
        5735 South Ellis Avenue
        Chicago, Illinois 60637
;
_publ_contact_author_fax         '312 702 0805'
_publ_contact_author_phone       '312 702 7250'
_publ_section_title
;
 Bimetallic Reactivity. Oxo Transfer Reactions with a Heterobimetallic
 Complex of Iron(II) and Vanadium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2230
_journal_page_last               2235
_journal_paper_doi               10.1021/ic9609923
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C36.2 H41 Cl2 F6 Fe N6 O2.3 P V'
_chemical_formula_weight         919.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 122.73(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.881(4)
_cell_length_b                   10.265(1)
_cell_length_c                   17.184(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     4285.6(11)
_computing_cell_refinement       P4
_computing_data_collection       P4
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       P4
_diffrn_measurement_method       omega
_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  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3403
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.784
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.504
_refine_ls_goodness_of_fit_obs   1.691
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.610
_refine_ls_restrained_S_obs      1.690
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0633
_refine_ls_shift/esd_max         2.128
_refine_ls_shift/esd_mean        0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1482
_refine_ls_wR_factor_obs         0.1356
_reflns_number_observed          2353
_reflns_number_total             3002
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9609923_2.cif
_cod_data_source_block           bos21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4286(1)
_cod_original_formula_sum        'C36.20 H41 Cl2 F6 Fe N6 O2.30 P V'
_cod_database_code               4323410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.75281(6) 0.8727(2) 0.63273(9) 0.0436(5) Uani 1 d . .
V V 0.83178(8) 0.6227(2) 0.73805(11) 0.0412(6) Uani 1 d . .
Cl1 Cl 0.8355(2) 0.4266(3) 0.6787(2) 0.0653(10) Uani 1 d . .
Cl2 Cl 0.82420(13) 0.8464(3) 0.7963(2) 0.0490(8) Uani 1 d . .
O2 O 0.7585(3) 0.6033(8) 0.7064(5) 0.047(2) Uani 1 d . .
O3 O 0.7997(3) 0.7179(7) 0.6209(5) 0.040(2) Uani 1 d . .
N1 N 0.8614(4) 0.5581(8) 0.8723(6) 0.039(2) Uani 1 d . .
N2 N 0.9093(4) 0.6680(10) 0.7639(7) 0.042(3) Uani 1 d . .
N3 N 0.6668(4) 0.8178(11) 0.6010(7) 0.051(3) Uani 1 d . .
N4 N 0.7065(5) 0.8680(14) 0.4797(7) 0.072(4) Uani 1 d . .
N5 N 0.7180(5) 1.0594(10) 0.6509(7) 0.049(3) Uani 1 d . .
N6 N 0.7987(6) 1.0041(11) 0.5988(9) 0.060(3) Uani 1 d . .
C1 C 0.7396(3) 0.6075(8) 0.7607(4) 0.042(3) Uiso 1 d G .
C2 C 0.6847(3) 0.6421(8) 0.7201(4) 0.052(3) Uiso 1 d G .
C3 C 0.6609(2) 0.6403(9) 0.7720(5) 0.053(3) Uiso 1 d G .
H3A H 0.6242(3) 0.6634(13) 0.7448(7) 0.064 Uiso 1 calc R .
C4 C 0.6920(3) 0.6039(9) 0.8646(5) 0.066(4) Uiso 1 d G .
C5 C 0.7470(3) 0.5693(9) 0.9052(4) 0.058(3) Uiso 1 d G .
H5A H 0.7678(4) 0.5450(13) 0.9672(4) 0.070 Uiso 1 calc R .
C6 C 0.7708(2) 0.5711(8) 0.8533(5) 0.049(3) Uiso 1 d G .
C7 C 0.6658(8) 0.6010(17) 0.9218(12) 0.099(6) Uani 1 d . .
H7A H 0.6279(8) 0.6271(17) 0.8836(12) 0.148 Uiso 1 calc R .
H7B H 0.6851(8) 0.6598(17) 0.9731(12) 0.148 Uiso 1 calc R .
H7C H 0.6678(8) 0.5142(17) 0.9443(12) 0.148 Uiso 1 calc R .
C8 C 0.8285(6) 0.5466(11) 0.9010(9) 0.048(3) Uani 1 d . .
H8A H 0.8449(6) 0.5181(11) 0.9617(9) 0.058 Uiso 1 calc R .
C9 C 0.9193(6) 0.5348(14) 0.9371(9) 0.065(4) Uani 1 d . .
H9A H 0.9313(6) 0.5918(14) 0.9897(9) 0.078 Uiso 1 calc R .
H9B H 0.9232(6) 0.4461(14) 0.9594(9) 0.078 Uiso 1 calc R .
C10 C 0.9558(7) 0.5506(36) 0.9089(16) 0.218(19) Uani 1 d . .
H10A H 0.9529(7) 0.4706(36) 0.8764(16) 0.262 Uiso 1 calc R .
H10B H 0.9920(7) 0.5485(36) 0.9657(16) 0.262 Uiso 1 calc R .
C11 C 0.9589(5) 0.6479(15) 0.8568(8) 0.057(4) Uani 1 d . .
H11A H 0.9895(5) 0.6287(15) 0.8501(8) 0.068 Uiso 1 calc R .
H11B H 0.9674(5) 0.7290(15) 0.8909(8) 0.068 Uiso 1 calc R .
C12 C 0.9188(5) 0.6993(11) 0.7016(8) 0.046(3) Uani 1 d . .
H12A H 0.9555(5) 0.7056(11) 0.7200(8) 0.055 Uiso 1 calc R .
C13 C 0.8767(3) 0.7265(8) 0.6025(4) 0.043(3) Uiso 1 d G .
C14 C 0.8954(2) 0.7498(8) 0.5443(5) 0.051(3) Uiso 1 d G .
H14A H 0.9328(2) 0.7447(12) 0.5671(6) 0.062 Uiso 1 calc R .
C15 C 0.8582(3) 0.7808(9) 0.4519(4) 0.050(3) Uiso 1 d G .
C16 C 0.8023(3) 0.7885(8) 0.4177(4) 0.054(3) Uiso 1 d G .
H16A H 0.7774(3) 0.8092(12) 0.3559(4) 0.065 Uiso 1 calc R .
C17 C 0.7836(2) 0.7652(8) 0.4760(5) 0.043(3) Uiso 1 d G .
C18 C 0.8208(3) 0.7342(8) 0.5684(4) 0.039(3) Uiso 1 d G .
C19 C 0.8803(7) 0.8128(14) 0.3902(10) 0.073(4) Uani 1 d . .
H19A H 0.9196(7) 0.8023(14) 0.4252(10) 0.110 Uiso 1 calc R .
H19B H 0.8712(7) 0.9011(14) 0.3688(10) 0.110 Uiso 1 calc R .
H19C H 0.8640(7) 0.7549(14) 0.3381(10) 0.110 Uiso 1 calc R .
C20 C 0.7238(5) 0.7684(16) 0.4411(8) 0.068(4) Uani 1 d . .
H20A H 0.7032(5) 0.7798(16) 0.3745(8) 0.082 Uiso 1 calc R .
H20B H 0.7137(5) 0.6842(16) 0.4533(8) 0.082 Uiso 1 calc R .
C21 C 0.6474(6) 0.8415(36) 0.4462(10) 0.195(17) Uani 1 d . .
H21A H 0.6253(6) 0.9088(36) 0.4017(10) 0.234 Uiso 1 calc R .
H21B H 0.6373(6) 0.7596(36) 0.4128(10) 0.234 Uiso 1 calc R .
C22 C 0.6342(6) 0.8358(25) 0.4989(12) 0.125(9) Uani 1 d . .
H22A H 0.6071(6) 0.7664(25) 0.4757(12) 0.151 Uiso 1 calc R .
H22B H 0.6137(6) 0.9156(25) 0.4890(12) 0.151 Uiso 1 calc R .
C23 C 0.6513(5) 0.6842(12) 0.6187(8) 0.048(3) Uani 1 d . .
H23A H 0.6562(5) 0.6201(12) 0.5823(8) 0.058 Uiso 1 calc R .
H23B H 0.6126(5) 0.6850(12) 0.5975(8) 0.058 Uiso 1 calc R .
C24 C 0.6529(6) 0.9059(13) 0.6529(12) 0.070(4) Uani 1 d . .
H24A H 0.6709(6) 0.8759(13) 0.7163(12) 0.084 Uiso 1 calc R .
H24B H 0.6135(6) 0.9036(13) 0.6259(12) 0.084 Uiso 1 calc R .
C25 C 0.6701(6) 1.0425(13) 0.6521(10) 0.059(4) Uani 1 d . .
C26 C 0.6453(7) 1.1560(15) 0.6591(12) 0.079(5) Uani 1 d . .
H26A H 0.6142(7) 1.1461(15) 0.6618(12) 0.095 Uiso 1 calc R .
C27 C 0.6637(7) 1.2798(14) 0.6623(11) 0.080(5) Uani 1 d . .
H27A H 0.6455(7) 1.3526(14) 0.6650(11) 0.096 Uiso 1 calc R .
C28 C 0.7110(7) 1.2904(12) 0.6612(9) 0.064(4) Uani 1 d . .
H28A H 0.7259(7) 1.3716(12) 0.6634(9) 0.076 Uiso 1 calc R .
C29 C 0.7353(6) 1.1796(13) 0.6568(9) 0.060(4) Uani 1 d . .
H29A H 0.7677(6) 1.1899(13) 0.6580(9) 0.071 Uiso 1 calc R .
C30 C 0.7125(8) 0.9952(20) 0.4478(12) 0.098(6) Uani 1 d . .
H30A H 0.6882(8) 1.0580(20) 0.4500(12) 0.117 Uiso 1 calc R .
H30B H 0.7029(8) 0.9889(20) 0.3844(12) 0.117 Uiso 1 calc R .
C31 C 0.7722(9) 1.0386(13) 0.5108(12) 0.076(5) Uani 1 d . .
C32 C 0.7965(16) 1.1150(22) 0.4768(22) 0.141(11) Uani 1 d . .
H32A H 0.7770(16) 1.1391(22) 0.4147(22) 0.169 Uiso 1 calc R .
C33 C 0.8509(17) 1.1559(21) 0.5370(26) 0.148(13) Uani 1 d . .
H33A H 0.8687(17) 1.2048(21) 0.5152(26) 0.177 Uiso 1 calc R .
C34 C 0.8769(10) 1.1232(16) 0.6268(18) 0.112(8) Uani 1 d . .
H34A H 0.9121(10) 1.1552(16) 0.6685(18) 0.134 Uiso 1 calc R .
C35 C 0.8516(8) 1.0419(15) 0.6579(13) 0.076(5) Uani 1 d . .
H35A H 0.8710(8) 1.0136(15) 0.7190(13) 0.091 Uiso 1 calc R .
P P 1.0324(2) 0.5850(5) 1.2238(3) 0.0793(13) Uani 1 d . .
F1 F 1.0350(6) 0.5178(20) 1.3058(10) 0.214(9) Uani 1 d . .
F2 F 0.9692(5) 0.5903(19) 1.1725(10) 0.186(7) Uani 1 d . .
F3 F 1.0306(4) 0.6501(15) 1.1410(7) 0.158(6) Uani 1 d . .
F4 F 1.0940(4) 0.5864(15) 1.2745(9) 0.172(7) Uani 1 d . .
F5 F 1.0338(8) 0.7257(16) 1.2554(13) 0.214(7) Uani 1 d . .
F6 F 1.0260(8) 0.4578(15) 1.1740(17) 0.230(9) Uani 1 d . .
O100 O 0.5308(26) 0.5518(64) 1.0669(45) 0.174(22) Uiso 0.30 d P .
C100 C 0.5472(22) 0.6015(54) 1.1905(38) 0.077(15) Uiso 0.30 d P .
C101 C 0.5187(18) 0.5348(44) 1.1260(30) 0.055(11) Uiso 0.30 d P .
C102 C 0.5290(33) 0.5178(82) 0.9316(56) 0.116(25) Uiso 0.30 d P .
C103 C 0.5305(26) 0.6344(68) 0.9211(45) 0.113(19) Uiso 0.30 d P .
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'
V V 0.3005 0.5294 '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'
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
O3 Fe N6 85.9(3) . . ?
O3 Fe N4 83.1(4) . . ?
N6 Fe N4 76.1(5) . . ?
O3 Fe N5 168.7(4) . . ?
N6 Fe N5 83.9(4) . . ?
N4 Fe N5 98.8(4) . . ?
O3 Fe N3 116.5(4) . . ?
N6 Fe N3 145.1(4) . . ?
N4 Fe N3 80.3(4) . . ?
N5 Fe N3 74.7(4) . . ?
O3 Fe Cl2 81.1(2) . . ?
N6 Fe Cl2 96.9(4) . . ?
N4 Fe Cl2 163.1(3) . . ?
N5 Fe Cl2 95.5(3) . . ?
N3 Fe Cl2 112.1(3) . . ?
O2 V O3 85.6(3) . . ?
O2 V N2 172.4(4) . . ?
O3 V N2 88.0(4) . . ?
O2 V N1 90.6(4) . . ?
O3 V N1 167.4(3) . . ?
N2 V N1 94.8(4) . . ?
O2 V Cl1 95.4(3) . . ?
O3 V Cl1 95.2(2) . . ?
N2 V Cl1 89.3(3) . . ?
N1 V Cl1 97.1(3) . . ?
O2 V Cl2 83.6(3) . . ?
O3 V Cl2 82.0(2) . . ?
N2 V Cl2 91.5(3) . . ?
N1 V Cl2 85.6(3) . . ?
Cl1 V Cl2 177.11(14) . . ?
Fe Cl2 V 81.19(10) . . ?
C1 O2 V 128.5(6) . . ?
C18 O3 V 128.0(6) . . ?
C18 O3 Fe 120.3(6) . . ?
V O3 Fe 103.9(3) . . ?
C8 N1 C9 118.4(11) . . ?
C8 N1 V 120.3(9) . . ?
C9 N1 V 121.1(9) . . ?
C12 N2 C11 114.7(11) . . ?
C12 N2 V 124.6(8) . . ?
C11 N2 V 120.2(8) . . ?
C24 N3 C22 115.6(14) . . ?
C24 N3 C23 103.1(9) . . ?
C22 N3 C23 106.3(12) . . ?
C24 N3 Fe 108.6(8) . . ?
C22 N3 Fe 99.3(8) . . ?
C23 N3 Fe 124.6(7) . . ?
C20 N4 C30 108.6(11) . . ?
C20 N4 C21 107.4(16) . . ?
C30 N4 C21 111.1(17) . . ?
C20 N4 Fe 115.0(8) . . ?
C30 N4 Fe 107.9(10) . . ?
C21 N4 Fe 106.9(8) . . ?
C29 N5 C25 116.9(11) . . ?
C29 N5 Fe 128.7(10) . . ?
C25 N5 Fe 114.4(8) . . ?
C31 N6 C35 120.0(14) . . ?
C31 N6 Fe 114.4(12) . . ?
C35 N6 Fe 125.3(10) . . ?
O2 C1 C2 116.8(6) . . ?
O2 C1 C6 123.1(6) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C23 120.6(7) . . ?
C1 C2 C23 119.4(7) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 119.9(9) . . ?
C3 C4 C7 120.1(9) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C8 117.3(7) . . ?
C1 C6 C8 122.4(7) . . ?
N1 C8 C6 129.6(11) . . ?
C10 C9 N1 119.6(12) . . ?
C9 C10 C11 129.8(23) . . ?
C10 C11 N2 116.1(14) . . ?
N2 C12 C13 126.2(11) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 117.4(7) . . ?
C18 C13 C12 122.5(7) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C19 121.1(7) . . ?
C14 C15 C19 118.8(7) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C20 121.5(6) . . ?
C18 C17 C20 118.4(6) . . ?
O3 C18 C17 116.3(6) . . ?
O3 C18 C13 123.7(6) . . ?
C17 C18 C13 120.0 . . ?
N4 C20 C17 116.3(11) . . ?
C22 C21 N4 119.8(15) . . ?
C21 C22 N3 131.5(17) . . ?
N3 C23 C2 114.2(9) . . ?
N3 C24 C25 111.9(12) . . ?
N5 C25 C26 116.8(13) . . ?
N5 C25 C24 116.9(11) . . ?
C26 C25 C24 126.2(13) . . ?
C27 C26 C25 124.6(14) . . ?
C28 C27 C26 116.1(14) . . ?
C29 C28 C27 118.6(14) . . ?
N5 C29 C28 127.0(14) . . ?
N4 C30 C31 108.3(12) . . ?
N6 C31 C32 121.9(24) . . ?
N6 C31 C30 117.8(14) . . ?
C32 C31 C30 120.3(22) . . ?
C31 C32 C33 118.9(28) . . ?
C34 C33 C32 118.8(26) . . ?
C33 C34 C35 120.5(24) . . ?
N6 C35 C34 119.8(18) . . ?
F4 P F6 94.6(11) . . ?
F4 P F5 89.3(10) . . ?
F6 P F5 168.8(13) . . ?
F4 P F1 91.0(7) . . ?
F6 P F1 93.6(12) . . ?
F5 P F1 96.8(12) . . ?
F4 P F3 88.2(7) . . ?
F6 P F3 85.4(11) . . ?
F5 P F3 84.3(10) . . ?
F1 P F3 178.6(11) . . ?
F4 P F2 177.4(11) . . ?
F6 P F2 87.9(11) . . ?
F5 P F2 88.1(11) . . ?
F1 P F2 89.8(8) . . ?
F3 P F2 91.1(7) . . ?
C101 O100 C102 157.8(55) . . ?
C100 C101 O100 108.9(57) . . ?
C103 C102 O100 91.0(58) . . ?
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
Fe O3 2.167(7) . ?
Fe N6 2.179(12) . ?
Fe N4 2.215(11) . ?
Fe N5 2.263(10) . ?
Fe N3 2.308(11) . ?
Fe Cl2 2.440(3) . ?
V O2 1.891(8) . ?
V O3 1.962(7) . ?
V N2 2.086(11) . ?
V N1 2.088(9) . ?
V Cl1 2.286(4) . ?
V Cl2 2.561(4) . ?
O2 C1 1.311(9) . ?
O3 C18 1.346(8) . ?
N1 C8 1.290(15) . ?
N1 C9 1.44(2) . ?
N2 C12 1.283(14) . ?
N2 C11 1.47(2) . ?
N3 C24 1.47(2) . ?
N3 C22 1.49(2) . ?
N3 C23 1.52(2) . ?
N4 C20 1.45(2) . ?
N4 C30 1.46(2) . ?
N4 C21 1.50(2) . ?
N5 C29 1.32(2) . ?
N5 C25 1.40(2) . ?
N6 C31 1.32(2) . ?
N6 C35 1.36(2) . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C2 C3 1.39 . ?
C2 C23 1.528(13) . ?
C3 C4 1.39 . ?
C4 C5 1.39 . ?
C4 C7 1.532(14) . ?
C5 C6 1.39 . ?
C6 C8 1.428(15) . ?
C9 C10 1.39(2) . ?
C10 C11 1.38(3) . ?
C12 C13 1.488(13) . ?
C13 C14 1.39 . ?
C13 C18 1.39 . ?
C14 C15 1.39 . ?
C15 C16 1.39 . ?
C15 C19 1.541(15) . ?
C16 C17 1.39 . ?
C17 C18 1.39 . ?
C17 C20 1.492(14) . ?
C21 C22 1.16(2) . ?
C24 C25 1.49(2) . ?
C25 C26 1.41(2) . ?
C26 C27 1.37(2) . ?
C27 C28 1.38(2) . ?
C28 C29 1.36(2) . ?
C30 C31 1.53(2) . ?
C31 C32 1.38(3) . ?
C32 C33 1.40(4) . ?
C33 C34 1.34(3) . ?
C34 C35 1.39(2) . ?
P F4 1.502(11) . ?
P F6 1.516(15) . ?
P F5 1.54(2) . ?
P F1 1.534(13) . ?
P F3 1.547(11) . ?
P F2 1.538(12) . ?
O100 C101 1.25(7) . ?
O100 C102 2.32(10) . ?
C100 C101 1.18(6) . ?
C102 C103 1.21(9) . ?
