#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/37/7033753.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_7033753
loop_
_publ_author_name
'Belov, Alexander S.'
'Zelinskii, Genrikh E.'
'Varzatskii, Oleg A.'
'Belaya, Irina G.'
'Vologzhanina, Anna V.'
'Dolganov, Alexander V.'
'Novikov, Valentin V.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Molecular design of cage iron(ii) and cobalt(ii,iii) complexes with a
 second fluorine-enriched superhydrophobic shell.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3773
_journal_page_last               3784
_journal_paper_doi               10.1039/c4dt03628j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'B2 C60 F52 Fe N6 O6 S6'
_chemical_formula_sum            'C60 B2 F52 Fe N6 O6 S6'
_chemical_formula_weight         2158.49
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.218(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.299(5)
_cell_length_b                   8.1151(12)
_cell_length_c                   27.970(4)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.60
_cell_volume                     6794.6(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30786
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+95.8340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                4538
_reflns_number_total             6641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03628j2.cif
_cod_data_source_block           im135
_cod_depositor_comments
'Adding full bibliography for 7033751--7033755.cif.'
_cod_database_code               7033753
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F3) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.002
2. Same fragment restrains
{C17, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{C10A, F6A, F7A, F5A}
{C24, F19, F20, F21} sigma for 1-2: 0.02, 1-3: 0.04
as
{C10B, F6B, F5B, F7B}
3. Others
 Fixed Sof: C10A(0.5) F6A(0.5) F7A(0.5) F5A(0.5) C10B(0.5) F6B(0.5) F5B(0.5)
 F7B(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 1.0000 0.30452(15) 0.2500 0.0084(3) Uani 1 d . . 2 S T P
S1 S 0.86301(5) 0.5211(2) 0.15409(7) 0.0137(3) Uani 1 d . . 1 . . .
S2 S 0.91964(5) 0.5244(2) 0.08405(6) 0.0143(4) Uani 1 d . . 1 . . .
S3 S 0.96873(7) -0.2146(2) 0.27570(8) 0.0263(5) Uani 1 d . . 1 . . .
F1 F 0.86947(13) 0.1397(5) 0.15071(16) 0.0206(9) Uani 1 d . . 1 . . .
F2 F 0.81505(14) -0.0753(5) 0.15755(18) 0.0287(10) Uani 1 d . . 1 . . .
F3 F 0.73721(15) 0.3603(6) 0.1865(2) 0.0376(11) Uani 1 d . . 1 . U .
F4 F 0.79255(13) 0.5750(5) 0.18025(19) 0.0287(10) Uani 1 d A . 1 . . .
F8 F 0.82271(13) 0.5616(5) 0.00527(16) 0.0234(5) Uani 1 d . . 1 . . .
F9 F 0.76206(12) 0.3285(5) -0.04354(16) 0.0234(5) Uani 1 d . . 1 . . .
F10 F 0.87235(13) -0.0780(5) 0.04986(16) 0.0234(5) Uani 1 d . . 1 . . .
F11 F 0.93307(14) 0.1577(5) 0.09812(18) 0.0292(6) Uani 1 d . . 1 . . .
F15 F 1.02887(14) -0.1541(5) 0.39625(18) 0.0292(6) Uani 1 d . . 1 . . .
F16 F 1.00658(14) -0.1438(5) 0.47407(18) 0.0292(6) Uani 1 d . . 1 . . .
F17 F 0.85518(14) -0.2099(7) 0.3404(2) 0.0388(12) Uani 1 d . . 1 . . .
F18 F 0.87875(14) -0.2218(6) 0.26332(17) 0.0329(11) Uani 1 d . . 1 . . .
F22 F 0.98350(13) 0.4496(5) 0.42825(16) 0.0229(9) Uani 1 d . . 1 . . .
F23 F 0.93905(14) 0.4341(5) 0.48291(16) 0.0269(10) Uani 1 d . . 1 . . .
F24 F 0.85857(14) 0.2884(6) 0.43990(17) 0.0288(10) Uani 1 d . . 1 . . .
F25 F 0.82237(13) 0.1489(6) 0.33826(18) 0.0308(11) Uani 1 d . . 1 . . .
F26 F 0.86772(13) 0.1502(5) 0.28354(15) 0.0222(9) Uani 1 d . . 1 . . .
O1 O 0.91977(13) 0.3504(5) 0.25921(17) 0.0106(9) Uani 1 d . . 1 . . .
O2 O 0.98918(14) 0.4284(5) 0.33945(17) 0.0107(7) Uani 1 d . . 1 . . .
O3 O 0.96984(14) 0.1364(5) 0.31813(17) 0.0111(9) Uani 1 d . . 1 . . .
N1 N 0.93896(17) 0.3597(6) 0.2267(2) 0.0107(7) Uani 1 d . . 1 . . .
N2 N 1.01572(16) 0.4208(6) 0.3163(2) 0.0093(11) Uani 1 d . . 1 . . .
N3 N 0.98970(17) 0.1210(6) 0.2861(2) 0.0116(11) Uani 1 d . . 1 . . .
C1 C 0.9163(2) 0.4358(7) 0.1799(3) 0.0115(13) Uani 1 d . . 1 . . .
C2 C 0.9419(2) 0.4585(7) 0.1522(2) 0.0110(13) Uani 1 d . . 1 . . .
C3 C 0.9905(2) -0.0270(8) 0.2684(3) 0.0119(13) Uani 1 d . . 1 . . .
C4 C 0.8331(2) 0.3648(8) 0.1657(3) 0.0120(13) Uani 1 d A . 1 . . .
C5 C 0.8372(2) 0.1967(9) 0.1601(3) 0.0166(14) Uani 1 d . . 1 . . .
C6 C 0.8090(2) 0.0865(8) 0.1645(3) 0.0186(15) Uani 1 d A . 1 . . .
C7 C 0.7745(2) 0.1329(9) 0.1735(3) 0.0238(16) Uani 1 d . . 1 . . .
C8 C 0.7699(2) 0.3023(10) 0.1785(3) 0.0238(16) Uani 1 d A . 1 . . .
C9 C 0.7992(2) 0.4133(9) 0.1755(3) 0.0214(15) Uani 1 d . . 1 . . .
C11 C 0.8796(2) 0.3666(8) 0.0532(3) 0.0137(13) Uani 1 d . . 1 . U .
C12 C 0.8355(2) 0.4038(8) 0.0168(3) 0.0142(13) Uani 1 d . . 1 . . .
C13 C 0.8041(2) 0.2819(9) -0.0085(3) 0.0177(14) Uani 1 d . . 1 . . .
C15 C 0.8594(2) 0.0802(8) 0.0383(3) 0.0166(14) Uani 1 d . . 1 . . .
C16 C 0.8908(2) 0.2004(8) 0.0628(3) 0.0142(13) Uani 1 d . . 1 . U .
C17 C 0.7823(2) -0.0247(10) -0.0220(3) 0.0269(18) Uani 1 d . . 1 D . .
F12 F 0.78444(15) -0.1225(6) 0.0177(2) 0.0403(12) Uani 1 d . . 1 D . .
F13 F 0.79054(15) -0.1164(7) -0.0547(2) 0.0496(15) Uani 1 d . . 1 D . .
F14 F 0.74000(12) 0.0270(5) -0.05039(17) 0.0264(10) Uani 1 d . . 1 D . .
C14 C 0.8147(2) 0.1161(8) 0.0023(3) 0.0168(14) Uani 1 d . . 1 . . .
C18 C 0.9546(2) -0.1897(8) 0.3278(3) 0.0162(14) Uani 1 d . . 1 . U .
C19 C 0.9863(2) -0.1710(8) 0.3818(3) 0.0185(14) Uani 1 d . . 1 . U .
C20 C 0.9738(2) -0.1647(8) 0.4224(3) 0.0227(16) Uani 1 d . . 1 . . .
C21 C 0.9300(2) -0.1801(8) 0.4102(3) 0.0193(15) Uani 1 d . . 1 . . .
C22 C 0.8985(2) -0.1987(9) 0.3558(3) 0.0215(15) Uani 1 d . . 1 . . .
C23 C 0.9101(2) -0.2039(8) 0.3146(3) 0.0180(14) Uani 1 d . . 1 . . .
C24 C 0.9156(3) -0.1774(9) 0.4531(3) 0.033(2) Uani 1 d . . 1 D . .
F19 F 0.94848(19) -0.2069(6) 0.50298(19) 0.0456(13) Uani 1 d . . 1 D . .
F20 F 0.8986(2) -0.0301(6) 0.4550(2) 0.0615(18) Uani 1 d . . 1 D . .
F21 F 0.88348(16) -0.2893(6) 0.4425(2) 0.0408(12) Uani 1 d . . 1 D U .
C25 C 0.9272(2) 0.3046(8) 0.3523(3) 0.0128(13) Uani 1 d . . 1 . U .
C26 C 0.9434(2) 0.3736(8) 0.4034(3) 0.0161(14) Uani 1 d . . 1 . . .
C27 C 0.9213(2) 0.3691(8) 0.4335(3) 0.0165(14) Uani 1 d . . 1 . . .
C28 C 0.8798(2) 0.2935(9) 0.4111(3) 0.0199(15) Uani 1 d . . 1 . . .
C29 C 0.8619(2) 0.2241(9) 0.3602(3) 0.0185(15) Uani 1 d . . 1 . . .
C30 C 0.8862(2) 0.2273(8) 0.3327(3) 0.0173(14) Uani 1 d . . 1 . . .
B1 B 0.9523(2) 0.3071(9) 0.3168(3) 0.0130(15) Uani 1 d . . 1 . . .
C10A C 0.7467(6) -0.002(2) 0.1786(7) 0.034(6) Uiso 0.50 d A 1 1 D . .
F6A F 0.7273(5) -0.0951(18) 0.1331(5) 0.077(4) Uiso 0.50 d A 1 1 D . .
F7A F 0.7170(4) 0.0467(16) 0.1911(6) 0.059(4) Uiso 0.50 d A 1 1 D . .
F5A F 0.7695(3) -0.1214(11) 0.2141(4) 0.028(2) Uiso 0.50 d A 1 1 D . .
C10B C 0.7389(6) 0.031(2) 0.1744(7) 0.038(6) Uiso 0.50 d A 2 1 D . .
F6B F 0.7006(3) 0.0390(13) 0.1296(4) 0.045(2) Uiso 0.50 d A 2 1 D . .
F5B F 0.7512(4) -0.1282(14) 0.1791(5) 0.053(3) Uiso 0.50 d A 2 1 D . .
F7B F 0.7317(3) 0.0671(12) 0.2163(4) 0.034(2) Uiso 0.50 d A 2 1 D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 '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
N1 Fe1 N1 153.0(3) 2_755 .
N1 Fe1 N3 84.8(2) . .
N1 Fe1 N3 84.8(2) 2_755 2_755
N1 Fe1 N3 116.9(2) 2_755 .
N1 Fe1 N3 116.9(2) . 2_755
N2 Fe1 N1 87.6(2) . .
N2 Fe1 N1 79.1(2) 2_755 .
N2 Fe1 N1 87.6(2) 2_755 2_755
N2 Fe1 N1 79.1(2) . 2_755
N2 Fe1 N2 120.8(3) . 2_755
N2 Fe1 N3 148.7(2) . 2_755
N2 Fe1 N3 84.8(2) . .
N2 Fe1 N3 84.8(2) 2_755 2_755
N2 Fe1 N3 148.7(2) 2_755 .
N3 Fe1 N3 78.7(3) 2_755 .
C1 S1 C4 103.0(3) . .
C2 S2 C11 97.6(3) . .
C3 S3 C18 107.6(3) . .
N1 O1 B1 112.6(4) . .
N2 O2 B1 113.5(5) . .
N3 O3 B1 112.8(4) . .
O1 N1 Fe1 124.4(4) . .
C1 N1 Fe1 117.9(4) . .
C1 N1 O1 116.7(5) . .
O2 N2 Fe1 123.4(4) . .
C2 N2 Fe1 117.4(4) 2_755 .
C2 N2 O2 116.8(5) 2_755 .
O3 N3 Fe1 123.3(4) . .
C3 N3 Fe1 118.0(4) . .
C3 N3 O3 116.3(5) . .
N1 C1 S1 126.4(5) . .
N1 C1 C2 112.2(5) . .
C2 C1 S1 121.1(5) . .
N2 C2 S2 123.4(5) 2_755 .
N2 C2 C1 112.0(5) 2_755 .
C1 C2 S2 124.5(5) . .
N3 C3 S3 131.8(5) . .
N3 C3 C3 111.5(3) . 2_755
C3 C3 S3 116.4(2) 2_755 .
C5 C4 S1 125.9(5) . .
C9 C4 S1 117.2(5) . .
C9 C4 C5 116.6(6) . .
F1 C5 C4 120.1(6) . .
F1 C5 C6 118.8(6) . .
C6 C5 C4 121.1(6) . .
F2 C6 C5 117.0(6) . .
F2 C6 C7 119.8(6) . .
C5 C6 C7 123.1(7) . .
C6 C7 C8 115.8(6) . .
C6 C7 C10A 117.3(9) . .
C6 C7 C10B 129.6(9) . .
C8 C7 C10A 126.9(9) . .
C8 C7 C10B 114.4(9) . .
C10B C7 C10A 13.6(9) . .
F3 C8 C7 120.5(6) . .
F3 C8 C9 118.5(7) . .
C9 C8 C7 121.0(6) . .
F4 C9 C4 119.9(6) . .
F4 C9 C8 117.7(6) . .
C4 C9 C8 122.4(7) . .
C12 C11 S2 120.8(5) . .
C12 C11 C16 116.9(6) . .
C16 C11 S2 122.3(5) . .
F8 C12 C11 119.8(6) . .
F8 C12 C13 118.7(6) . .
C13 C12 C11 121.4(6) . .
F9 C13 C12 117.7(6) . .
F9 C13 C14 120.3(6) . .
C12 C13 C14 121.9(6) . .
F10 C15 C16 118.5(6) . .
F10 C15 C14 119.4(6) . .
C16 C15 C14 122.2(6) . .
F11 C16 C11 119.3(6) . .
F11 C16 C15 119.2(6) . .
C15 C16 C11 121.5(6) . .
F12 C17 C14 110.4(6) . .
F13 C17 F12 107.4(7) . .
F13 C17 F14 107.7(6) . .
F13 C17 C14 112.4(6) . .
F14 C17 F12 106.5(6) . .
F14 C17 C14 112.2(6) . .
C13 C14 C15 116.0(6) . .
C13 C14 C17 125.5(6) . .
C15 C14 C17 118.5(6) . .
C19 C18 S3 122.4(5) . .
C19 C18 C23 118.5(6) . .
C23 C18 S3 118.8(5) . .
F15 C19 C18 120.7(6) . .
F15 C19 C20 118.7(6) . .
C18 C19 C20 120.6(6) . .
F16 C20 C19 117.0(6) . .
F16 C20 C21 121.3(7) . .
C21 C20 C19 121.7(6) . .
C20 C21 C22 117.3(6) . .
C20 C21 C24 123.0(7) . .
C22 C21 C24 119.7(7) . .
F17 C22 C21 121.0(6) . .
F17 C22 C23 116.9(6) . .
C21 C22 C23 122.1(6) . .
F18 C23 C18 120.4(6) . .
F18 C23 C22 119.7(6) . .
C18 C23 C22 119.9(6) . .
F19 C24 C21 113.3(7) . .
F19 C24 F20 106.5(7) . .
F19 C24 F21 107.3(6) . .
F20 C24 C21 111.2(6) . .
F20 C24 F21 106.6(7) . .
F21 C24 C21 111.5(6) . .
C26 C25 C30 114.4(6) . .
C26 C25 B1 125.1(6) . .
C30 C25 B1 120.5(6) . .
F22 C26 C25 120.9(6) . .
F22 C26 C27 115.0(6) . .
C25 C26 C27 124.1(6) . .
F23 C27 C26 121.2(6) . .
F23 C27 C28 119.8(6) . .
C26 C27 C28 119.0(6) . .
F24 C28 C27 119.2(6) . .
F24 C28 C29 121.3(6) . .
C29 C28 C27 119.4(6) . .
F25 C29 C28 120.4(6) . .
F25 C29 C30 120.4(6) . .
C28 C29 C30 119.1(6) . .
F26 C30 C25 119.7(6) . .
F26 C30 C29 116.4(6) . .
C29 C30 C25 123.9(6) . .
O1 B1 O3 109.0(5) . .
O1 B1 C25 109.2(5) . .
O2 B1 O1 109.9(5) . .
O2 B1 O3 110.8(5) . .
O2 B1 C25 110.3(5) . .
O3 B1 C25 107.5(5) . .
F6A C10A C7 111.2(13) . .
F7A C10A C7 115.0(14) . .
F7A C10A F6A 109.8(15) . .
F7A C10A F5A 106.0(14) . .
F5A C10A C7 115.5(13) . .
F5A C10A F6A 97.9(14) . .
F6B C10B C7 114.0(14) . .
F6B C10B F5B 105.4(14) . .
F6B C10B F7B 107.6(15) . .
F5B C10B C7 108.3(14) . .
F7B C10B C7 113.2(13) . .
F7B C10B F5B 107.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.917(5) .
Fe1 N1 1.917(5) 2_755
Fe1 N2 1.910(5) .
Fe1 N2 1.910(5) 2_755
Fe1 N3 1.927(5) 2_755
Fe1 N3 1.927(5) .
S1 C1 1.746(6) .
S1 C4 1.759(6) .
S2 C2 1.755(6) .
S2 C11 1.764(7) .
S3 C3 1.752(6) .
S3 C18 1.757(7) .
F1 C5 1.338(7) .
F2 C6 1.358(8) .
F3 C8 1.333(8) .
F4 C9 1.350(8) .
F8 C12 1.341(7) .
F9 C13 1.343(7) .
F10 C15 1.345(7) .
F11 C16 1.343(7) .
F15 C19 1.320(8) .
F16 C20 1.339(8) .
F17 C22 1.333(8) .
F18 C23 1.315(8) .
F22 C26 1.350(8) .
F23 C27 1.319(7) .
F24 C28 1.324(7) .
F25 C29 1.333(8) .
F26 C30 1.353(8) .
O1 N1 1.360(6) .
O1 B1 1.485(8) .
O2 N2 1.351(6) .
O2 B1 1.478(8) .
O3 N3 1.370(6) .
O3 B1 1.503(8) .
N1 C1 1.306(8) .
N2 C2 1.316(8) 2_755
N3 C3 1.304(8) .
C1 C2 1.441(9) .
C2 N2 1.316(8) 2_755
C3 C3 1.462(11) 2_755
C4 C5 1.388(9) .
C4 C9 1.374(9) .
C5 C6 1.368(9) .
C6 C7 1.376(10) .
C7 C8 1.398(11) .
C7 C10A 1.51(2) .
C7 C10B 1.49(2) .
C8 C9 1.381(10) .
C11 C12 1.383(9) .
C11 C16 1.392(9) .
C12 C13 1.376(10) .
C13 C14 1.388(10) .
C15 C16 1.363(9) .
C15 C14 1.395(9) .
C17 F12 1.337(9) .
C17 F13 1.313(8) .
C17 F14 1.337(8) .
C17 C14 1.505(10) .
C18 C19 1.373(9) .
C18 C23 1.390(9) .
C19 C20 1.394(10) .
C20 C21 1.375(10) .
C21 C22 1.378(10) .
C21 C24 1.506(10) .
C22 C23 1.391(9) .
C24 F19 1.319(9) .
C24 F20 1.341(8) .
C24 F21 1.344(9) .
C25 C26 1.374(9) .
C25 C30 1.385(9) .
C25 B1 1.603(9) .
C26 C27 1.380(9) .
C27 C28 1.386(10) .
C28 C29 1.367(10) .
C29 C30 1.384(9) .
C10A F6A 1.343(17) .
C10A F7A 1.291(17) .
C10A F5A 1.333(17) .
C10B F6B 1.300(17) .
C10B F5B 1.344(17) .
C10B F7B 1.343(17) .
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_1
_geom_torsion_site_symmetry_4
Fe1 N1 C1 S1 -171.5(3) . .
Fe1 N1 C1 C2 2.7(7) . .
Fe1 N3 C3 S3 -160.0(4) . .
Fe1 N3 C3 C3 13.3(9) . 2_755
S1 C1 C2 S2 -16.5(8) . .
S1 C1 C2 N2 164.8(4) . 2_755
S1 C4 C5 F1 7.6(9) . .
S1 C4 C5 C6 -172.9(5) . .
S1 C4 C9 F4 -5.4(9) . .
S1 C4 C9 C8 171.9(6) . .
S2 C11 C12 F8 -1.0(8) . .
S2 C11 C12 C13 178.4(5) . .
S2 C11 C16 F11 2.5(9) . .
S2 C11 C16 C15 -179.6(5) . .
S3 C18 C19 F15 7.0(9) . .
S3 C18 C19 C20 -174.9(5) . .
S3 C18 C23 F18 -5.7(9) . .
S3 C18 C23 C22 174.5(5) . .
F1 C5 C6 F2 -1.6(9) . .
F1 C5 C6 C7 -179.1(6) . .
F2 C6 C7 C8 -178.1(6) . .
F2 C6 C7 C10A 3.8(12) . .
F2 C6 C7 C10B -3.4(14) . .
F3 C8 C9 F4 -0.7(10) . .
F3 C8 C9 C4 -178.0(6) . .
F8 C12 C13 F9 -0.3(9) . .
F8 C12 C13 C14 -178.6(6) . .
F9 C13 C14 C15 178.8(6) . .
F9 C13 C14 C17 -0.6(11) . .
F10 C15 C16 F11 -1.2(9) . .
F10 C15 C16 C11 -179.1(6) . .
F10 C15 C14 C13 -178.7(6) . .
F10 C15 C14 C17 0.7(9) . .
F15 C19 C20 F16 -0.9(9) . .
F15 C19 C20 C21 179.5(6) . .
F16 C20 C21 C22 179.1(6) . .
F16 C20 C21 C24 -1.0(10) . .
F17 C22 C23 F18 -1.1(10) . .
F17 C22 C23 C18 178.8(6) . .
F22 C26 C27 F23 -0.5(9) . .
F22 C26 C27 C28 179.9(6) . .
F23 C27 C28 F24 0.2(10) . .
F23 C27 C28 C29 -179.0(6) . .
F24 C28 C29 F25 -0.2(10) . .
F24 C28 C29 C30 -177.6(6) . .
F25 C29 C30 F26 -0.4(9) . .
F25 C29 C30 C25 179.1(6) . .
O1 N1 C1 S1 -2.1(8) . .
O1 N1 C1 C2 172.1(5) . .
O3 N3 C3 S3 2.7(9) . .
O3 N3 C3 C3 175.9(6) . 2_755
N1 Fe1 N1 O1 -103.5(4) 2_755 .
N1 Fe1 N1 C1 65.0(4) 2_755 .
N1 Fe1 N2 O2 -171.2(5) 2_755 .
N1 Fe1 N2 O2 32.4(4) . .
N1 Fe1 N2 C2 -165.5(5) . 2_755
N1 Fe1 N2 C2 -9.1(4) 2_755 2_755
N1 Fe1 N3 O3 -47.9(4) . .
N1 Fe1 N3 O3 115.2(4) 2_755 .
N1 Fe1 N3 C3 113.5(5) . .
N1 Fe1 N3 C3 -83.4(5) 2_755 .
N1 O1 B1 O2 57.0(6) . .
N1 O1 B1 O3 -64.6(6) . .
N1 O1 B1 C25 178.2(5) . .
N1 C1 C2 S2 169.0(4) . .
N1 C1 C2 N2 -9.8(7) . 2_755
N2 Fe1 N1 O1 -165.4(5) 2_755 .
N2 Fe1 N1 O1 -43.4(4) . .
N2 Fe1 N1 C1 3.1(5) 2_755 .
N2 Fe1 N1 C1 125.0(5) . .
N2 Fe1 N2 O2 108.2(4) 2_755 .
N2 Fe1 N2 C2 -89.6(4) 2_755 2_755
N2 Fe1 N3 O3 -106.9(5) 2_755 .
N2 Fe1 N3 O3 40.2(4) . .
N2 Fe1 N3 C3 -158.5(5) . .
N2 Fe1 N3 C3 54.5(7) 2_755 .
N2 O2 B1 O1 -68.3(6) . .
N2 O2 B1 O3 52.2(7) . .
N2 O2 B1 C25 171.2(5) . .
N3 Fe1 N1 O1 41.6(4) . .
N3 Fe1 N1 O1 116.2(4) 2_755 .
N3 Fe1 N1 C1 -75.4(5) 2_755 .
N3 Fe1 N1 C1 -149.9(5) . .
N3 Fe1 N2 O2 -110.8(5) 2_755 .
N3 Fe1 N2 O2 -52.6(4) . .
N3 Fe1 N2 C2 51.3(7) 2_755 2_755
N3 Fe1 N2 C2 109.6(5) . 2_755
N3 Fe1 N3 O3 -166.6(6) 2_755 .
N3 Fe1 N3 C3 -5.2(4) 2_755 .
N3 O3 B1 O1 58.0(6) . .
N3 O3 B1 O2 -63.1(6) . .
N3 O3 B1 C25 176.2(5) . .
C1 S1 C4 C5 -38.4(6) . .
C1 S1 C4 C9 149.1(5) . .
C2 S2 C11 C12 129.3(5) . .
C2 S2 C11 C16 -52.8(6) . .
C3 S3 C18 C19 -69.5(6) . .
C3 S3 C18 C23 116.4(6) . .
C4 S1 C1 N1 -46.1(6) . .
C4 S1 C1 C2 140.2(5) . .
C4 C5 C6 F2 178.9(6) . .
C4 C5 C6 C7 1.3(11) . .
C5 C4 C9 F4 -178.7(6) . .
C5 C4 C9 C8 -1.3(10) . .
C5 C6 C7 C8 -0.6(11) . .
C5 C6 C7 C10A -178.7(9) . .
C5 C6 C7 C10B 174.1(10) . .
C6 C7 C8 F3 179.1(6) . .
C6 C7 C8 C9 -1.1(11) . .
C6 C7 C10A F6A -59.5(16) . .
C6 C7 C10A F7A 174.9(12) . .
C6 C7 C10A F5A 50.9(15) . .
C6 C7 C10B F6B -100.9(15) . .
C6 C7 C10B F5B 16.0(18) . .
C6 C7 C10B F7B 135.7(12) . .
C7 C8 C9 F4 179.5(7) . .
C7 C8 C9 C4 2.1(11) . .
C8 C7 C10A F6A 122.6(13) . .
C8 C7 C10A F7A -3.0(19) . .
C8 C7 C10A F5A -127.0(12) . .
C8 C7 C10B F6B 73.9(14) . .
C8 C7 C10B F5B -169.2(10) . .
C8 C7 C10B F7B -49.5(16) . .
C9 C4 C5 F1 -179.9(6) . .
C9 C4 C5 C6 -0.3(10) . .
C11 S2 C2 N2 121.1(5) . 2_755
C11 S2 C2 C1 -57.5(6) . .
C11 C12 C13 F9 -179.7(6) . .
C11 C12 C13 C14 1.9(10) . .
C12 C11 C16 F11 -179.5(5) . .
C12 C11 C16 C15 -1.5(10) . .
C12 C13 C14 C15 -2.9(10) . .
C12 C13 C14 C17 177.7(6) . .
C16 C11 C12 F8 -179.1(6) . .
C16 C11 C12 C13 0.4(9) . .
C16 C15 C14 C13 1.7(10) . .
C16 C15 C14 C17 -178.9(6) . .
F12 C17 C14 C13 -126.7(7) . .
F12 C17 C14 C15 53.9(8) . .
F13 C17 C14 C13 113.4(8) . .
F13 C17 C14 C15 -65.9(9) . .
F14 C17 C14 C13 -8.2(10) . .
F14 C17 C14 C15 172.5(6) . .
C14 C15 C16 F11 178.4(6) . .
C14 C15 C16 C11 0.5(10) . .
C18 S3 C3 N3 -14.3(8) . .
C18 S3 C3 C3 172.7(6) . 2_755
C18 C19 C20 F16 -179.0(6) . .
C18 C19 C20 C21 1.3(10) . .
C19 C18 C23 F18 179.9(6) . .
C19 C18 C23 C22 0.1(10) . .
C19 C20 C21 C22 -1.3(10) . .
C19 C20 C21 C24 178.7(6) . .
C20 C21 C22 F17 -178.1(6) . .
C20 C21 C22 C23 0.7(10) . .
C20 C21 C24 F19 -18.6(10) . .
C20 C21 C24 F20 101.4(9) . .
C20 C21 C24 F21 -139.7(7) . .
C21 C22 C23 F18 -179.9(6) . .
C21 C22 C23 C18 -0.1(11) . .
C22 C21 C24 F19 161.4(6) . .
C22 C21 C24 F20 -78.6(9) . .
C22 C21 C24 F21 40.2(9) . .
C23 C18 C19 F15 -178.8(6) . .
C23 C18 C19 C20 -0.7(10) . .
C24 C21 C22 F17 1.9(10) . .
C24 C21 C22 C23 -179.3(6) . .
C25 C26 C27 F23 178.3(6) . .
C25 C26 C27 C28 -1.2(10) . .
C26 C25 C30 F26 -177.8(6) . .
C26 C25 C30 C29 2.7(10) . .
C26 C25 B1 O1 -135.3(6) . .
C26 C25 B1 O2 -14.4(9) . .
C26 C25 B1 O3 106.6(7) . .
C26 C27 C28 F24 179.8(6) . .
C26 C27 C28 C29 0.5(10) . .
C27 C28 C29 F25 179.1(6) . .
C27 C28 C29 C30 1.6(10) . .
C28 C29 C30 F26 177.1(6) . .
C28 C29 C30 C25 -3.4(11) . .
C30 C25 C26 F22 178.4(6) . .
C30 C25 C26 C27 -0.3(10) . .
C30 C25 B1 O1 45.4(8) . .
C30 C25 B1 O2 166.4(6) . .
C30 C25 B1 O3 -72.7(7) . .
B1 O1 N1 Fe1 5.3(6) . .
B1 O1 N1 C1 -163.3(5) . .
B1 O2 N2 Fe1 14.0(6) . .
B1 O2 N2 C2 -148.2(5) . 2_755
B1 O3 N3 Fe1 6.6(6) . .
B1 O3 N3 C3 -155.0(5) . .
B1 C25 C26 F22 -0.8(10) . .
B1 C25 C26 C27 -179.6(6) . .
B1 C25 C30 F26 1.5(9) . .
B1 C25 C30 C29 -178.0(6) . .
C10A C7 C8 F3 -3.0(14) . .
C10A C7 C8 C9 176.8(10) . .
C10A C7 C10B F6B -129(5) . .
C10A C7 C10B F5B -12(4) . .
C10A C7 C10B F7B 108(5) . .
C10B C7 C8 F3 3.6(12) . .
C10B C7 C8 C9 -176.6(9) . .
C10B C7 C10A F6A 96(5) . .
C10B C7 C10A F7A -29(4) . .
C10B C7 C10A F5A -153(5) . .
