#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:02:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179948 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024347.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_7024347
loop_
_publ_author_name
'Shuvaev, Konstantin V.'
'Dawe, Louise N.'
'Thompson, Laurence K.'
_publ_section_title
;
 Formation of unusual molecular rectangles and squares containing low spin
 and high spin Co(ii) and Fe(ii) centers
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4768
_journal_paper_doi               10.1039/b915595c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C60 H58 Fe4 N24 S4, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C62 H62 F6 Fe4 N24 O8 S6'
_chemical_formula_weight         1801.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.027(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.487(9)
_cell_length_b                   18.419(5)
_cell_length_c                   14.466(5)
_cell_measurement_reflns_used    15189
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.7377
_cell_measurement_theta_min      2.4733
_cell_volume                     7428(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite-Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46757
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.838
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.1050
_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)+(0.1538P)²+95.5155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.2798
_reflns_number_gt                7264
_reflns_number_total             7678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915595c.txt
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7024347
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'
'-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_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
S3 S 0.21258(19) 0.4347(3) 0.6554(4) 0.0902(13) Uiso 0.65 1 d PD A 1
F1 F 0.1566(7) 0.4219(14) 0.4728(17) 0.250(11) Uiso 0.65 1 d PD A 1
F2 F 0.2014(8) 0.3361(9) 0.5107(16) 0.213(9) Uiso 0.65 1 d PD A 1
F3 F 0.2304(7) 0.4453(11) 0.4894(14) 0.192(8) Uiso 0.65 1 d PD A 1
O1 O 0.1742(6) 0.4000(10) 0.6794(13) 0.134(6) Uiso 0.65 1 d PD A 1
O2 O 0.2033(9) 0.5100(9) 0.6415(17) 0.183(9) Uiso 0.65 1 d PD A 1
O3 O 0.2630(5) 0.4232(10) 0.7129(12) 0.133(6) Uiso 0.65 1 d PD A 1
C31 C 0.2040(5) 0.4087(7) 0.5398(8) 0.061(3) Uiso 0.65 1 d PD A 1
S4 S 0.2267(4) 0.4351(6) 0.7125(9) 0.110(3) Uiso 0.35 1 d PD B 2
F4 F 0.1915(7) 0.5421(9) 0.7729(15) 0.100(6) Uiso 0.35 1 d PD B 2
F5 F 0.1804(11) 0.4360(15) 0.8325(18) 0.163(11) Uiso 0.35 1 d PD B 2
F6 F 0.1372(7) 0.4637(13) 0.6756(16) 0.121(8) Uiso 0.35 1 d PD B 2
O4 O 0.2117(8) 0.3629(10) 0.6691(16) 0.093(6) Uiso 0.35 1 d PD B 2
O5 O 0.2391(11) 0.4877(14) 0.6528(19) 0.120(9) Uiso 0.35 1 d PD B 2
O6 O 0.2622(9) 0.4308(16) 0.8121(15) 0.132(10) Uiso 0.35 1 d PD B 2
C32 C 0.1808(6) 0.4701(11) 0.7459(14) 0.069(7) Uiso 0.35 1 d PD B 2
O7 O 0.1160(10) 0.4798(14) 0.749(3) 0.151(12) Uani 0.40 1 d P C 3
O8 O 0.0431(8) 0.5159(10) 0.7243(16) 0.160(8) Uani 0.60 1 d P D 4
Fe1 Fe 0.09208(3) 0.21204(4) 0.90532(6) 0.0322(3) Uani 1 1 d . . .
Fe2 Fe 0.04884(3) 0.18587(4) 0.60527(6) 0.0317(3) Uani 1 1 d . . .
S1 S 0.05219(5) 0.21643(7) 0.75090(11) 0.0312(3) Uani 1 1 d . . .
S2 S 0.03062(5) 0.17201(7) 0.95299(11) 0.0308(3) Uani 1 1 d . . .
N1 N 0.12252(18) 0.2369(3) 1.0455(4) 0.0380(11) Uani 1 1 d . . .
N2 N 0.0790(2) 0.3147(3) 0.9001(4) 0.0389(12) Uani 1 1 d . . .
N3 N 0.0634(2) 0.3548(3) 0.8157(4) 0.0466(14) Uani 1 1 d . . .
N4 N 0.0507(2) 0.3411(3) 0.6504(4) 0.0439(13) Uani 1 1 d . . .
N5 N 0.0492(2) 0.2889(3) 0.5821(4) 0.0392(12) Uani 1 1 d . . .
N6 N 0.04800(18) 0.1839(3) 0.4691(4) 0.0377(11) Uani 1 1 d . . .
N7 N 0.15649(18) 0.2157(3) 0.8922(4) 0.0381(12) Uani 1 1 d . . .
N8 N 0.10509(17) 0.1088(3) 0.9075(4) 0.0317(10) Uani 1 1 d . . .
N9 N 0.07122(17) 0.0554(2) 0.8976(4) 0.0304(10) Uani 1 1 d . . .
N10 N -0.00868(17) 0.0424(3) 0.8785(4) 0.0315(10) Uani 1 1 d . . .
N11 N -0.04810(16) 0.0818(3) 0.8768(4) 0.0295(10) Uani 1 1 d . . .
N12 N -0.11769(19) 0.1673(3) 0.8647(4) 0.0404(12) Uani 1 1 d . . .
C1 C 0.1495(2) 0.1945(4) 1.1181(5) 0.0398(14) Uani 1 1 d . . .
H1 H 0.1573 0.1470 1.1026 0.048 Uiso 1 1 calc R . .
C2 C 0.1662(2) 0.2169(4) 1.2141(5) 0.0470(16) Uani 1 1 d . . .
H2 H 0.1854 0.1856 1.2638 0.056 Uiso 1 1 calc R . .
C3 C 0.1545(3) 0.2862(4) 1.2370(6) 0.0523(18) Uani 1 1 d . . .
H3 H 0.1648 0.3026 1.3028 0.063 Uiso 1 1 calc R . .
C4 C 0.1277(3) 0.3309(4) 1.1623(6) 0.0539(18) Uani 1 1 d . . .
H4 H 0.1200 0.3788 1.1767 0.065 Uiso 1 1 calc R . .
C5 C 0.1121(3) 0.3063(4) 1.0677(6) 0.0459(16) Uani 1 1 d . . .
C6 C 0.0867(3) 0.3500(4) 0.9829(6) 0.0489(17) Uani 1 1 d . . .
C7 C 0.0752(4) 0.4275(4) 0.9882(7) 0.075(3) Uani 1 1 d . . .
H5 H 0.0667 0.4363 1.0473 0.090 Uiso 1 1 calc R . .
H6 H 0.0481 0.4407 0.9304 0.090 Uiso 1 1 calc R . .
H7 H 0.1032 0.4570 0.9903 0.090 Uiso 1 1 calc R . .
C8 C 0.0550(2) 0.3128(3) 0.7369(5) 0.0394(14) Uani 1 1 d . . .
C9 C 0.0506(3) 0.3106(3) 0.4974(5) 0.0442(15) Uani 1 1 d . . .
C10 C 0.0508(4) 0.3891(4) 0.4695(7) 0.067(2) Uani 1 1 d . . .
H8 H 0.0658 0.4182 0.5283 0.080 Uiso 1 1 calc R . .
H9 H 0.0178 0.4057 0.4381 0.080 Uiso 1 1 calc R . .
H10 H 0.0690 0.3948 0.4240 0.080 Uiso 1 1 calc R . .
C11 C 0.0513(2) 0.2513(4) 0.4314(5) 0.0432(15) Uani 1 1 d . . .
C12 C 0.0572(3) 0.2586(5) 0.3403(6) 0.0549(19) Uani 1 1 d . . .
H11 H 0.0603 0.3054 0.3155 0.066 Uiso 1 1 calc R . .
C13 C 0.0585(3) 0.1967(5) 0.2857(6) 0.0536(18) Uani 1 1 d . . .
H12 H 0.0627 0.2008 0.2235 0.064 Uiso 1 1 calc R . .
C14 C 0.0538(2) 0.1302(4) 0.3232(5) 0.0462(15) Uani 1 1 d . . .
H13 H 0.0541 0.0876 0.2864 0.055 Uiso 1 1 calc R . .
C15 C 0.0485(2) 0.1247(4) 0.4150(5) 0.0402(14) Uani 1 1 d . . .
H14 H 0.0451 0.0780 0.4400 0.048 Uiso 1 1 calc R . .
C16 C 0.1802(3) 0.2745(4) 0.8790(6) 0.0488(17) Uani 1 1 d . . .
H15 H 0.1649 0.3204 0.8728 0.059 Uiso 1 1 calc R . .
C17 C 0.2266(3) 0.2710(5) 0.8738(6) 0.057(2) Uani 1 1 d . . .
H16 H 0.2422 0.3133 0.8619 0.068 Uiso 1 1 calc R . .
C18 C 0.2492(3) 0.2033(5) 0.8866(7) 0.059(2) Uani 1 1 d . . .
H17 H 0.2812 0.1991 0.8862 0.070 Uiso 1 1 calc R . .
C19 C 0.2246(2) 0.1430(4) 0.8998(6) 0.0490(17) Uani 1 1 d . . .
H18 H 0.2395 0.0967 0.9079 0.059 Uiso 1 1 calc R . .
C20 C 0.1781(2) 0.1498(4) 0.9013(5) 0.0385(13) Uani 1 1 d . . .
C21 C 0.1483(2) 0.0889(3) 0.9085(4) 0.0329(12) Uani 1 1 d . . .
C22 C 0.1643(2) 0.0121(4) 0.9114(5) 0.0416(14) Uani 1 1 d . . .
H19 H 0.1878 0.0078 0.8770 0.050 Uiso 1 1 calc R . .
H20 H 0.1366 -0.0189 0.8797 0.050 Uiso 1 1 calc R . .
H21 H 0.1790 -0.0031 0.9796 0.050 Uiso 1 1 calc R . .
C23 C 0.0307(2) 0.0828(3) 0.9034(4) 0.0309(11) Uani 1 1 d . . .
C24 C -0.0889(2) 0.0476(3) 0.8615(4) 0.0319(12) Uani 1 1 d . . .
C25 C -0.0940(2) -0.0323(3) 0.8530(5) 0.0397(13) Uani 1 1 d . . .
H22 H -0.1020 -0.0465 0.7843 0.048 Uiso 1 1 calc R . .
H23 H -0.1197 -0.0481 0.8777 0.048 Uiso 1 1 calc R . .
H24 H -0.0638 -0.0553 0.8915 0.048 Uiso 1 1 calc R . .
C26 C -0.1290(2) 0.0949(4) 0.8567(5) 0.0376(13) Uani 1 1 d . . .
C27 C -0.1749(3) 0.0705(5) 0.8456(6) 0.0511(17) Uani 1 1 d . . .
H25 H -0.1822 0.0202 0.8387 0.061 Uiso 1 1 calc R . .
C28 C -0.2096(3) 0.1207(6) 0.8449(8) 0.069(3) Uani 1 1 d . . .
H26 H -0.2414 0.1054 0.8371 0.083 Uiso 1 1 calc R . .
C29 C -0.1976(3) 0.1945(5) 0.8557(8) 0.068(3) Uani 1 1 d . . .
H27 H -0.2210 0.2295 0.8576 0.082 Uiso 1 1 calc R . .
C30 C -0.1519(2) 0.2157(4) 0.8636(6) 0.0513(18) Uani 1 1 d . . .
H28 H -0.1442 0.2659 0.8684 0.062 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'
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
O2 S3 O1 109.9(13) . .
O2 S3 O3 109.6(12) . .
O1 S3 O3 122.2(11) . .
O2 S3 C31 100.3(11) . .
O1 S3 C31 103.9(9) . .
O3 S3 C31 108.6(9) . .
F2 C31 F3 107.0(14) . .
F2 C31 F1 90.7(14) . .
F3 C31 F1 98.7(14) . .
F2 C31 S3 123.3(13) . .
F3 C31 S3 116.9(12) . .
F1 C31 S3 114.8(13) . .
O5 S4 O4 117.1(16) . .
O5 S4 O6 112.8(17) . .
O4 S4 O6 112.6(16) . .
O5 S4 C32 107.4(15) . .
O4 S4 C32 107.8(12) . .
O6 S4 C32 96.9(14) . .
F6 C32 F4 111.4(17) . .
F6 C32 F5 110.3(19) . .
F4 C32 F5 104.1(18) . .
F6 C32 S4 113.6(16) . .
F4 C32 S4 108.2(14) . .
F5 C32 S4 108.8(16) . .
N2 Fe1 N8 178.7(2) . .
N2 Fe1 N7 98.6(2) . .
N8 Fe1 N7 81.0(2) . .
N2 Fe1 N1 80.3(2) . .
N8 Fe1 N1 100.9(2) . .
N7 Fe1 N1 87.8(2) . .
N2 Fe1 S1 83.59(17) . .
N8 Fe1 S1 95.26(16) . .
N7 Fe1 S1 96.66(17) . .
N1 Fe1 S1 163.77(17) . .
N2 Fe1 S2 99.28(18) . .
N8 Fe1 S2 81.34(15) . .
N7 Fe1 S2 159.02(17) . .
N1 Fe1 S2 84.50(16) . .
S1 Fe1 S2 96.15(6) . .
N5 Fe2 N11 177.8(2) . 2_556
N5 Fe2 N6 81.0(2) . .
N11 Fe2 N6 96.8(2) 2_556 .
N5 Fe2 N12 98.5(2) . 2_556
N11 Fe2 N12 81.6(2) 2_556 2_556
N6 Fe2 N12 83.8(2) . 2_556
N5 Fe2 S1 84.90(18) . .
N11 Fe2 S1 97.28(15) 2_556 .
N6 Fe2 S1 165.78(16) . .
N12 Fe2 S1 96.60(18) 2_556 .
N5 Fe2 S2 96.37(17) . 2_556
N11 Fe2 S2 83.16(14) 2_556 2_556
N6 Fe2 S2 87.17(16) . 2_556
N12 Fe2 S2 161.21(18) 2_556 2_556
S1 Fe2 S2 96.15(6) . 2_556
C8 S1 Fe2 97.9(2) . .
C8 S1 Fe1 97.1(2) . .
Fe2 S1 Fe1 146.97(8) . .
C23 S2 Fe2 95.31(19) . 2_556
C23 S2 Fe1 94.02(19) . .
Fe2 S2 Fe1 134.00(8) 2_556 .
C1 N1 C5 118.5(6) . .
C1 N1 Fe1 128.4(5) . .
C5 N1 Fe1 113.1(5) . .
C6 N2 N3 116.9(5) . .
C6 N2 Fe1 118.5(5) . .
N3 N2 Fe1 124.6(4) . .
C8 N3 N2 111.4(5) . .
C8 N4 N5 112.1(5) . .
C9 N5 N4 117.3(5) . .
C9 N5 Fe2 118.0(5) . .
N4 N5 Fe2 124.6(4) . .
C15 N6 C11 119.1(6) . .
C15 N6 Fe2 126.9(5) . .
C11 N6 Fe2 113.8(5) . .
C16 N7 C20 119.1(6) . .
C16 N7 Fe1 127.5(5) . .
C20 N7 Fe1 113.4(4) . .
C21 N8 N9 117.9(5) . .
C21 N8 Fe1 117.2(4) . .
N9 N8 Fe1 124.5(4) . .
C23 N9 N8 111.1(5) . .
C23 N10 N11 111.8(5) . .
C24 N11 N10 118.5(5) . .
C24 N11 Fe2 116.7(4) . 2_556
N10 N11 Fe2 124.9(4) . 2_556
C30 N12 C26 119.0(6) . .
C30 N12 Fe2 127.2(5) . 2_556
C26 N12 Fe2 113.2(4) . 2_556
N1 C1 C2 122.8(7) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 118.6(7) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 119.0(7) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 120.1(7) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 N1 120.9(7) . .
C4 C5 C6 124.8(7) . .
N1 C5 C6 114.2(6) . .
N2 C6 C5 112.5(6) . .
N2 C6 C7 123.4(7) . .
C5 C6 C7 123.8(7) . .
C6 C7 H5 109.5 . .
C6 C7 H6 109.5 . .
H5 C7 H6 109.5 . .
C6 C7 H7 109.5 . .
H5 C7 H7 109.5 . .
H6 C7 H7 109.5 . .
N4 C8 N3 121.0(5) . .
N4 C8 S1 120.2(5) . .
N3 C8 S1 118.8(5) . .
N5 C9 C11 113.4(6) . .
N5 C9 C10 123.6(7) . .
C11 C9 C10 123.0(7) . .
C9 C10 H8 109.5 . .
C9 C10 H9 109.5 . .
H8 C10 H9 109.5 . .
C9 C10 H10 109.5 . .
H8 C10 H10 109.5 . .
H9 C10 H10 109.5 . .
N6 C11 C12 120.7(7) . .
N6 C11 C9 113.6(6) . .
C12 C11 C9 125.6(7) . .
C11 C12 C13 119.6(7) . .
C11 C12 H11 120.2 . .
C13 C12 H11 120.2 . .
C14 C13 C12 118.8(7) . .
C14 C13 H12 120.6 . .
C12 C13 H12 120.6 . .
C13 C14 C15 120.2(7) . .
C13 C14 H13 119.9 . .
C15 C14 H13 119.9 . .
N6 C15 C14 121.5(6) . .
N6 C15 H14 119.3 . .
C14 C15 H14 119.3 . .
N7 C16 C17 122.6(7) . .
N7 C16 H15 118.7 . .
C17 C16 H15 118.7 . .
C16 C17 C18 117.9(7) . .
C16 C17 H16 121.1 . .
C18 C17 H16 121.1 . .
C19 C18 C17 119.2(7) . .
C19 C18 H17 120.4 . .
C17 C18 H17 120.4 . .
C18 C19 C20 120.0(7) . .
C18 C19 H18 120.0 . .
C20 C19 H18 120.0 . .
N7 C20 C19 121.1(6) . .
N7 C20 C21 114.9(5) . .
C19 C20 C21 124.0(6) . .
N8 C21 C20 113.0(5) . .
N8 C21 C22 124.0(5) . .
C20 C21 C22 122.9(5) . .
C21 C22 H19 109.5 . .
C21 C22 H20 109.5 . .
H19 C22 H20 109.5 . .
C21 C22 H21 109.5 . .
H19 C22 H21 109.5 . .
H20 C22 H21 109.5 . .
N9 C23 N10 119.8(5) . .
N9 C23 S2 119.6(4) . .
N10 C23 S2 120.4(4) . .
N11 C24 C26 114.0(5) . .
N11 C24 C25 123.7(5) . .
C26 C24 C25 122.3(5) . .
C24 C25 H22 109.5 . .
C24 C25 H23 109.5 . .
H22 C25 H23 109.5 . .
C24 C25 H24 109.5 . .
H22 C25 H24 109.5 . .
H23 C25 H24 109.5 . .
N12 C26 C27 121.8(6) . .
N12 C26 C24 114.1(5) . .
C27 C26 C24 124.0(6) . .
C28 C27 C26 118.6(8) . .
C28 C27 H25 120.7 . .
C26 C27 H25 120.7 . .
C27 C28 C29 119.5(7) . .
C27 C28 H26 120.2 . .
C29 C28 H26 120.2 . .
C30 C29 C28 119.3(7) . .
C30 C29 H27 120.4 . .
C28 C29 H27 120.4 . .
N12 C30 C29 121.7(8) . .
N12 C30 H28 119.1 . .
C29 C30 H28 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S3 O2 1.416(15) .
S3 O1 1.438(13) .
S3 O3 1.464(13) .
S3 C31 1.678(11) .
F1 C31 1.439(16) .
F2 C31 1.396(15) .
F3 C31 1.399(15) .
S4 O5 1.423(16) .
S4 O4 1.475(15) .
S4 O6 1.481(16) .
S4 C32 1.705(15) .
F4 C32 1.388(17) .
F5 C32 1.404(17) .
F6 C32 1.362(17) .
Fe1 N2 1.927(5) .
Fe1 N8 1.938(5) .
Fe1 N7 1.970(6) .
Fe1 N1 1.985(6) .
Fe1 S1 2.1604(18) .
Fe1 S2 2.2624(17) .
Fe2 N5 1.927(5) .
Fe2 N11 1.935(5) 2_556
Fe2 N6 1.962(6) .
Fe2 N12 1.963(6) 2_556
Fe2 S1 2.1516(19) .
Fe2 S2 2.2310(17) 2_556
S1 C8 1.791(6) .
S2 C23 1.794(6) .
S2 Fe2 2.2310(17) 2_556
N1 C1 1.341(9) .
N1 C5 1.377(9) .
N2 C6 1.315(9) .
N2 N3 1.372(8) .
N3 C8 1.333(9) .
N4 C8 1.323(9) .
N4 N5 1.368(8) .
N5 C9 1.304(9) .
N6 C15 1.345(8) .
N6 C11 1.373(8) .
N7 C16 1.336(8) .
N7 C20 1.358(9) .
N8 C21 1.321(7) .
N8 N9 1.375(6) .
N9 C23 1.323(7) .
N10 C23 1.328(7) .
N10 N11 1.364(6) .
N11 C24 1.313(7) .
N11 Fe2 1.935(5) 2_556
N12 C30 1.341(8) .
N12 C26 1.370(9) .
N12 Fe2 1.963(6) 2_556
C1 C2 1.377(10) .
C1 H1 0.9500 .
C2 C3 1.390(11) .
C2 H2 0.9500 .
C3 C4 1.383(12) .
C3 H3 0.9500 .
C4 C5 1.371(11) .
C4 H4 0.9500 .
C5 C6 1.455(11) .
C6 C7 1.475(10) .
C7 H5 0.9800 .
C7 H6 0.9800 .
C7 H7 0.9800 .
C9 C11 1.456(10) .
C9 C10 1.501(9) .
C10 H8 0.9800 .
C10 H9 0.9800 .
C10 H10 0.9800 .
C11 C12 1.389(10) .
C12 C13 1.394(12) .
C12 H11 0.9500 .
C13 C14 1.366(11) .
C13 H12 0.9500 .
C14 C15 1.390(10) .
C14 H13 0.9500 .
C15 H14 0.9500 .
C16 C17 1.394(11) .
C16 H15 0.9500 .
C17 C18 1.397(13) .
C17 H16 0.9500 .
C18 C19 1.374(11) .
C18 H17 0.9500 .
C19 C20 1.382(9) .
C19 H18 0.9500 .
C20 C21 1.450(8) .
C21 C22 1.488(8) .
C22 H19 0.9800 .
C22 H20 0.9800 .
C22 H21 0.9800 .
C24 C26 1.452(8) .
C24 C25 1.480(8) .
C25 H22 0.9800 .
C25 H23 0.9800 .
C25 H24 0.9800 .
C26 C27 1.384(9) .
C27 C28 1.377(11) .
C27 H25 0.9500 .
C28 C29 1.399(14) .
C28 H26 0.9500 .
C29 C30 1.374(11) .
C29 H27 0.9500 .
C30 H28 0.9500 .
