#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:14:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347180.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_4347180
loop_
_publ_author_name
'Hogue, Ross W.'
'Feltham, Humphrey L. C.'
'Miller, Reece G.'
'Brooker, Sally'
_publ_section_title
;
 Spin Crossover in Dinuclear N4S2 Iron(II) Thioether-Triazole Complexes:
 Access to [HS-HS], [HS-LS], and [LS-LS] States.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4152
_journal_page_last               4165
_journal_paper_doi               10.1021/acs.inorgchem.5b02851
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C53 H58.5 B4 F16 Fe2 N12.5 O1.5 S4'
_chemical_formula_weight         1481.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.568(2)
_cell_angle_beta                 97.7804(19)
_cell_angle_gamma                108.767(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9850(2)
_cell_length_b                   11.9087(3)
_cell_length_c                   15.1801(4)
_cell_measurement_reflns_used    14008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8790
_cell_measurement_theta_min      4.1200
_cell_volume                     1607.39(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.311
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       rod
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6655
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1312P)²+17.5783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5809
_reflns_number_total             6655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02851_si_001.cif
_cod_data_source_block           RWH567
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1607.40(7)
_cod_original_formula_sum        'C53 H58.50 B4 F16 Fe2 N12.50 O1.50 S4'
_cod_database_code               4347180
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.309
_shelx_estimated_absorpt_t_max   0.692
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80988(9) 0.38444(8) 0.02691(6) 0.0119(3) Uani 1 1 d . . . . .
S1 S 0.71564(15) 0.14565(13) -0.00722(10) 0.0161(3) Uani 1 1 d . . . . .
S2 S 0.62496(15) 0.45148(13) 0.10318(10) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.6490(5) 0.3215(5) -0.1043(3) 0.0155(10) Uani 1 1 d . . . . .
N2 N 0.9672(5) 0.3386(4) -0.0413(4) 0.0152(10) Uani 1 1 d . . . . .
N4 N 1.0493(6) 0.2209(5) -0.1366(4) 0.0159(10) Uani 1 1 d . . . . .
N3 N 1.0903(5) 0.4157(4) -0.0597(3) 0.0125(9) Uani 1 1 d . U . . .
N5 N 0.8893(5) 0.3944(4) 0.1698(4) 0.0166(10) Uani 1 1 d . . . . .
C22 C 1.0214(7) 0.3907(6) 0.1960(5) 0.0204(13) Uani 1 1 d . . . . .
H22 H 1.0760 0.3797 0.1501 0.024 Uiso 1 1 calc R U . . .
C21 C 1.0810(7) 0.4021(7) 0.2869(5) 0.0261(14) Uani 1 1 d . . . . .
H21 H 1.1746 0.3987 0.3032 0.031 Uiso 1 1 calc R U . . .
C20 C 1.0017(8) 0.4186(7) 0.3536(5) 0.0304(16) Uani 1 1 d . . . . .
H20 H 1.0405 0.4277 0.4168 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8653(7) 0.4216(6) 0.3273(5) 0.0220(13) Uani 1 1 d . . . . .
H19 H 0.8094 0.4332 0.3722 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8109(6) 0.4077(5) 0.2342(4) 0.0161(11) Uani 1 1 d . . . . .
C17 C 0.6566(6) 0.3990(6) 0.2028(4) 0.0188(12) Uani 1 1 d . . . . .
H17A H 0.6312 0.4492 0.2558 0.023 Uiso 1 1 calc R U . . .
H17B H 0.5902 0.3110 0.1872 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6490(7) 0.4030(6) -0.1520(4) 0.0180(12) Uani 1 1 d . . . . .
H1 H 0.7126 0.4877 -0.1238 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5604(7) 0.3684(6) -0.2401(5) 0.0214(13) Uani 1 1 d . . . . .
H2 H 0.5614 0.4286 -0.2712 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4707(7) 0.2449(6) -0.2819(5) 0.0223(13) Uani 1 1 d . . . . .
H3 H 0.4123 0.2176 -0.3437 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4667(7) 0.1610(6) -0.2326(4) 0.0203(13) Uani 1 1 d . . . . .
H4 H 0.4029 0.0761 -0.2592 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5571(6) 0.2026(5) -0.1439(4) 0.0153(11) Uani 1 1 d . . . . .
C6 C 0.5455(6) 0.1146(6) -0.0866(5) 0.0187(12) Uani 1 1 d . . . . .
H6A H 0.5103 0.0280 -0.1296 0.022 Uiso 1 1 calc R U . . .
H6B H 0.4721 0.1206 -0.0497 0.022 Uiso 1 1 calc R U . . .
C7 C 0.8244(7) 0.1089(6) -0.0892(5) 0.0220(13) Uani 1 1 d . . . . .
H7A H 0.8654 0.0492 -0.0730 0.026 Uiso 1 1 calc R U . . .
H7B H 0.7610 0.0680 -0.1533 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9458(6) 0.2227(5) -0.0879(4) 0.0158(11) Uani 1 1 d . . . . .
C9 C 1.1371(6) 0.3421(5) -0.1169(4) 0.0135(11) Uani 1 1 d . U . . .
C10 C 1.0679(6) 0.1142(5) -0.1975(4) 0.0168(12) Uani 1 1 d . . . . .
C11 C 1.0551(7) 0.1023(6) -0.2910(4) 0.0211(13) Uani 1 1 d . . . . .
H11 H 1.0340 0.1625 -0.3153 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0735(7) 0.0006(6) -0.3496(5) 0.0236(13) Uani 1 1 d . . . . .
H12 H 1.0642 -0.0098 -0.4146 0.028 Uiso 1 1 calc R U . . .
C13 C 1.1054(7) -0.0857(6) -0.3124(5) 0.0236(14) Uani 1 1 d . . . . .
H13 H 1.1184 -0.1550 -0.3523 0.028 Uiso 1 1 calc R U . . .
C14 C 1.1185(7) -0.0718(6) -0.2180(5) 0.0225(13) Uani 1 1 d . . . . .
H14 H 1.1406 -0.1313 -0.1933 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0992(7) 0.0295(6) -0.1591(5) 0.0198(12) Uani 1 1 d . . . . .
H15 H 1.1073 0.0399 -0.0942 0.024 Uiso 1 1 calc R U . . .
C16 C 1.2715(7) 0.3816(6) -0.1514(5) 0.0212(13) Uani 1 1 d . . . . .
H16A H 1.2449 0.3581 -0.2205 0.025 Uiso 1 1 calc R U . . .
H16B H 1.3335 0.3363 -0.1345 0.025 Uiso 1 1 calc R U . . .
B1 B 0.2670(7) 0.2300(6) 0.0889(5) 0.0171(13) Uani 1 1 d . U . . .
F11 F 0.1207(4) 0.1528(4) 0.0697(3) 0.0286(9) Uani 1 1 d . . . . .
F12 F 0.3065(5) 0.3239(4) 0.1724(3) 0.0349(10) Uani 1 1 d . . . . .
F13 F 0.3531(5) 0.1594(4) 0.0905(4) 0.0379(11) Uani 1 1 d . . . . .
F14 F 0.2879(6) 0.2832(5) 0.0177(4) 0.0559(17) Uani 1 1 d . . . . .
B2 B 0.7985(6) 0.7004(5) 0.4546(3) 0.045(2) Uani 1 1 d D . . . .
F21 F 0.7724(5) 0.8077(4) 0.4828(3) 0.0438(12) Uani 1 1 d D . . . .
F22 F 0.7561(8) 0.6265(5) 0.5079(4) 0.057(2) Uani 0.7 1 d D . P A 1
F23 F 0.7417(8) 0.6410(5) 0.3627(3) 0.057(2) Uani 0.7 1 d D . P A 1
F24 F 0.9519(6) 0.7362(7) 0.4692(5) 0.067(2) Uani 0.7 1 d D . P A 1
F25 F 0.6606(10) 0.6036(6) 0.4198(11) 0.067(2) Uani 0.3 1 d D . P A 2
F26 F 0.8658(16) 0.6995(10) 0.3842(8) 0.057(2) Uani 0.3 1 d D . P A 2
F27 F 0.8688(16) 0.6803(10) 0.5265(5) 0.057(2) Uani 0.3 1 d D . P A 2
N40 N 0.5600(9) 0.1478(7) 0.2928(6) 0.0478(19) Uani 1 1 d . . . . .
C40 C 0.4518(19) 0.1617(15) 0.3055(10) 0.040(3) Uani 0.7 1 d . . P B 1
C41 C 0.3177(18) 0.182(2) 0.3232(11) 0.065(5) Uani 0.7 1 d . . P B 1
H41A H 0.3288 0.2681 0.3272 0.078 Uiso 0.7 1 calc R U P B 1
H41B H 0.3012 0.1675 0.3822 0.078 Uiso 0.7 1 calc R U P B 1
H41C H 0.2346 0.1239 0.2718 0.078 Uiso 0.7 1 calc R U P B 1
C42 C 0.519(4) 0.214(3) 0.333(2) 0.032(6) Uani 0.3 1 d . . P B 2
C43 C 0.453(6) 0.297(4) 0.380(3) 0.076(15) Uani 0.3 1 d . . P B 2
H43A H 0.3627 0.2474 0.3927 0.092 Uiso 0.3 1 calc R U P B 2
H43B H 0.4315 0.3446 0.3398 0.092 Uiso 0.3 1 calc R U P B 2
H43C H 0.5205 0.3546 0.4393 0.092 Uiso 0.3 1 calc R U P B 2
O50 O 1.2199(11) 0.8227(9) 0.3047(7) 0.026(2) Uiso 0.5 1 d . . P C 1
C50 C 1.1835(14) 0.7287(11) 0.3404(8) 0.042(3) Uiso 0.5 1 d . . P C 1
H50A H 1.1929 0.6552 0.2977 0.050 Uiso 0.5 1 calc R U P C 1
H50B H 1.0800 0.7060 0.3432 0.050 Uiso 0.5 1 calc R U P C 1
C51 C 1.2756(19) 0.7575(15) 0.4385(11) 0.034(3) Uiso 0.5 1 d . . P C 1
H51A H 1.2167 0.7193 0.4783 0.041 Uiso 0.5 1 calc R U P C 1
H51B H 1.3589 0.7299 0.4360 0.041 Uiso 0.5 1 calc R U P C 1
C52 C 1.318(3) 0.878(3) 0.467(2) 0.082(8) Uiso 0.5 1 d . . P C 1
H52A H 1.4215 0.9139 0.5002 0.098 Uiso 0.5 1 calc R U P C 1
H52B H 1.2611 0.9025 0.5117 0.098 Uiso 0.5 1 calc R U P C 1
C53 C 1.299(2) 0.9294(18) 0.3885(13) 0.046(4) Uiso 0.5 1 d . . P C 1
H53A H 1.2424 0.9843 0.4011 0.055 Uiso 0.5 1 calc R U P C 1
H53B H 1.3944 0.9787 0.3806 0.055 Uiso 0.5 1 calc R U P C 1
C61 C 1.188(4) 0.764(3) 0.445(2) 0.043(8) Uiso 0.25 1 d . . P D 2
H61A H 1.2240 0.7097 0.4727 0.052 Uiso 0.25 1 calc R U P D 2
H61B H 1.2532 0.8512 0.4763 0.052 Uiso 0.25 1 calc R U P D 2
H61C H 1.0899 0.7534 0.4544 0.052 Uiso 0.25 1 calc R U P D 2
C60 C 1.1835(14) 0.7287(11) 0.3404(8) 0.042(3) Uiso 0.25 1 d . . P D 2
N60 N 1.164(3) 0.736(2) 0.2736(16) 0.026(5) Uiso 0.25 1 d . . P D 2
O1 O 0.437(3) 0.533(2) 0.4340(18) 0.046(6) Uiso 0.25 1 d . . P . .
H1X H 0.4372 0.5206 0.4875 0.055 Uiso 0.25 1 d . U P . .
H1Y H 0.3982 0.5865 0.4306 0.055 Uiso 0.25 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N2 Fe1 N3 96.95(18) . 2_765
N2 Fe1 N5 102.6(2) . .
N3 Fe1 N5 91.87(18) 2_765 .
N2 Fe1 N1 92.79(19) . .
N3 Fe1 N1 105.37(19) 2_765 .
N5 Fe1 N1 155.37(19) . .
N2 Fe1 S2 175.97(14) . .
N3 Fe1 S2 79.79(13) 2_765 .
N5 Fe1 S2 79.98(15) . .
N1 Fe1 S2 85.83(14) . .
N2 Fe1 S1 78.99(13) . .
N3 Fe1 S1 174.43(13) 2_765 .
N5 Fe1 S1 85.35(13) . .
N1 Fe1 S1 78.79(14) . .
S2 Fe1 S1 104.41(5) . .
C6 S1 C7 101.4(3) . .
C6 S1 Fe1 95.2(2) . .
C7 S1 Fe1 98.6(2) . .
C17 S2 C16 102.1(3) . 2_765
C17 S2 Fe1 95.3(2) . .
C16 S2 Fe1 99.2(2) 2_765 .
C5 N1 C1 118.2(5) . .
C5 N1 Fe1 122.8(4) . .
C1 N1 Fe1 118.7(4) . .
C8 N2 N3 107.5(5) . .
C8 N2 Fe1 121.7(4) . .
N3 N2 Fe1 130.0(4) . .
C8 N4 C9 105.7(5) . .
C8 N4 C10 128.9(5) . .
C9 N4 C10 125.4(5) . .
C9 N3 N2 106.6(5) . .
C9 N3 Fe1 119.9(4) . 2_765
N2 N3 Fe1 133.0(4) . 2_765
C18 N5 C22 118.7(5) . .
C18 N5 Fe1 121.4(4) . .
C22 N5 Fe1 119.8(4) . .
N5 C22 C21 122.7(6) . .
N5 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C20 C21 C22 118.6(6) . .
C20 C21 H21 120.7 . .
C22 C21 H21 120.7 . .
C21 C20 C19 119.2(6) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C19 C18 119.3(6) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
N5 C18 C19 121.5(6) . .
N5 C18 C17 118.7(5) . .
C19 C18 C17 119.7(6) . .
C18 C17 S2 114.8(4) . .
C18 C17 H17A 108.6 . .
S2 C17 H17A 108.6 . .
C18 C17 H17B 108.6 . .
S2 C17 H17B 108.6 . .
H17A C17 H17B 107.5 . .
N1 C1 C2 122.8(6) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.5(6) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.1(6) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 119.1(6) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.0(6) . .
N1 C5 C6 118.2(5) . .
C4 C5 C6 119.6(5) . .
C5 C6 S1 113.8(4) . .
C5 C6 H6A 108.8 . .
S1 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
S1 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C8 C7 S1 112.1(4) . .
C8 C7 H7A 109.2 . .
S1 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
S1 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N2 C8 N4 109.9(5) . .
N2 C8 C7 125.8(6) . .
N4 C8 C7 124.3(5) . .
N3 C9 N4 110.3(5) . .
N3 C9 C16 126.3(5) . .
N4 C9 C16 123.3(5) . .
C11 C10 C15 122.6(6) . .
C11 C10 N4 118.7(5) . .
C15 C10 N4 118.8(6) . .
C10 C11 C12 118.9(6) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C13 C12 C11 119.5(6) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C12 120.7(6) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 120.0(6) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C10 C15 C14 118.3(6) . .
C10 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C9 C16 S2 112.7(4) . 2_765
C9 C16 H16A 109.1 . .
S2 C16 H16A 109.1 2_765 .
C9 C16 H16B 109.1 . .
S2 C16 H16B 109.1 2_765 .
H16A C16 H16B 107.8 . .
F12 B1 F13 110.4(5) . .
F12 B1 F14 108.6(6) . .
F13 B1 F14 108.3(6) . .
F12 B1 F11 111.2(6) . .
F13 B1 F11 109.6(5) . .
F14 B1 F11 108.7(5) . .
F27 B2 F26 113.0(4) . .
F23 B2 F22 112.9(4) . .
F27 B2 F21 111.3(3) . .
F26 B2 F21 111.2(4) . .
F23 B2 F21 111.6(3) . .
F22 B2 F21 111.7(3) . .
F27 B2 F25 107.8(4) . .
F26 B2 F25 107.5(4) . .
F21 B2 F25 105.7(3) . .
F23 B2 F24 107.0(3) . .
F22 B2 F24 106.5(3) . .
F21 B2 F24 106.6(3) . .
N40 C40 C41 178.6(18) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N40 C42 C43 175(5) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C50 O50 C53 101.7(11) . .
O50 C50 C51 114.2(11) . .
O50 C50 H50A 108.7 . .
C51 C50 H50A 108.7 . .
O50 C50 H50B 108.7 . .
C51 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
C52 C51 C50 99.8(17) . .
C52 C51 H51A 111.8 . .
C50 C51 H51A 111.8 . .
C52 C51 H51B 111.8 . .
C50 C51 H51B 111.8 . .
H51A C51 H51B 109.5 . .
C51 C52 C53 113(2) . .
C51 C52 H52A 109.1 . .
C53 C52 H52A 109.1 . .
C51 C52 H52B 109.1 . .
C53 C52 H52B 109.1 . .
H52A C52 H52B 107.8 . .
O50 C53 C52 106.5(17) . .
O50 C53 H53A 110.4 . .
C52 C53 H53A 110.4 . .
O50 C53 H53B 110.4 . .
C52 C53 H53B 110.4 . .
H53A C53 H53B 108.6 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N60 C60 C61 155(2) . .
H1X O1 H1Y 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.133(5) .
Fe1 N3 2.156(5) 2_765
Fe1 N5 2.166(5) .
Fe1 N1 2.173(5) .
Fe1 S2 2.5397(16) .
Fe1 S1 2.5779(16) .
S1 C6 1.815(6) .
S1 C7 1.822(7) .
S2 C17 1.803(6) .
S2 C16 1.816(6) 2_765
N1 C5 1.340(7) .
N1 C1 1.348(8) .
N2 C8 1.315(8) .
N2 N3 1.388(7) .
N4 C8 1.352(8) .
N4 C9 1.357(7) .
N4 C10 1.452(8) .
N3 C9 1.315(7) .
N3 Fe1 2.156(5) 2_765
N5 C18 1.343(8) .
N5 C22 1.343(8) .
C22 C21 1.381(9) .
C22 H22 0.9500 .
C21 C20 1.381(11) .
C21 H21 0.9500 .
C20 C19 1.381(10) .
C20 H20 0.9500 .
C19 C18 1.391(9) .
C19 H19 0.9500 .
C18 C17 1.512(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C1 C2 1.381(9) .
C1 H1 0.9500 .
C2 C3 1.378(10) .
C2 H2 0.9500 .
C3 C4 1.384(10) .
C3 H3 0.9500 .
C4 C5 1.386(8) .
C4 H4 0.9500 .
C5 C6 1.508(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.493(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C16 1.485(8) .
C10 C11 1.375(9) .
C10 C15 1.380(9) .
C11 C12 1.392(9) .
C11 H11 0.9500 .
C12 C13 1.389(10) .
C12 H12 0.9500 .
C13 C14 1.384(10) .
C13 H13 0.9500 .
C14 C15 1.396(9) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 S2 1.816(6) 2_765
C16 H16A 0.9900 .
C16 H16B 0.9900 .
B1 F12 1.371(8) .
B1 F13 1.384(8) .
B1 F14 1.390(8) .
B1 F11 1.396(8) .
B2 F27 1.332(5) .
B2 F26 1.337(5) .
B2 F23 1.341(4) .
B2 F22 1.349(4) .
B2 F21 1.361(4) .
B2 F25 1.407(5) .
B2 F24 1.420(5) .
N40 C42 1.10(3) .
N40 C40 1.178(18) .
C40 C41 1.48(2) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.45(4) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O50 C50 1.333(15) .
O50 C53 1.46(2) .
C50 C51 1.533(19) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.29(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.49(3) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C61 C60 1.53(4) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C60 N60 1.04(3) .
O1 H1X 0.8593 .
O1 H1Y 0.8595 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1X F25 0.86 2.37 3.14(3) 150.4 2_666
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
C8 N2 N3 C9 0.1(6) . .
Fe1 N2 N3 C9 -169.4(4) . .
C8 N2 N3 Fe1 171.9(4) . 2_765
Fe1 N2 N3 Fe1 2.4(8) . 2_765
C18 N5 C22 C21 -1.1(9) . .
Fe1 N5 C22 C21 177.1(5) . .
N5 C22 C21 C20 -0.3(10) . .
C22 C21 C20 C19 0.7(11) . .
C21 C20 C19 C18 0.2(10) . .
C22 N5 C18 C19 2.1(9) . .
Fe1 N5 C18 C19 -176.1(5) . .
C22 N5 C18 C17 -174.0(5) . .
Fe1 N5 C18 C17 7.8(7) . .
C20 C19 C18 N5 -1.7(10) . .
C20 C19 C18 C17 174.4(6) . .
N5 C18 C17 S2 -30.8(7) . .
C19 C18 C17 S2 153.1(5) . .
C16 S2 C17 C18 -68.5(5) 2_765 .
Fe1 S2 C17 C18 32.1(5) . .
C5 N1 C1 C2 -1.2(9) . .
Fe1 N1 C1 C2 173.6(5) . .
N1 C1 C2 C3 -1.5(10) . .
C1 C2 C3 C4 3.2(9) . .
C2 C3 C4 C5 -2.4(9) . .
C1 N1 C5 C4 2.1(9) . .
Fe1 N1 C5 C4 -172.4(4) . .
C1 N1 C5 C6 -173.6(5) . .
Fe1 N1 C5 C6 11.9(7) . .
C3 C4 C5 N1 -0.3(9) . .
C3 C4 C5 C6 175.3(6) . .
N1 C5 C6 S1 -34.5(7) . .
C4 C5 C6 S1 149.7(5) . .
C7 S1 C6 C5 -66.1(5) . .
Fe1 S1 C6 C5 33.8(5) . .
C6 S1 C7 C8 111.0(5) . .
Fe1 S1 C7 C8 13.9(5) . .
N3 N2 C8 N4 -0.4(6) . .
Fe1 N2 C8 N4 170.2(4) . .
N3 N2 C8 C7 -179.4(6) . .
Fe1 N2 C8 C7 -8.9(8) . .
C9 N4 C8 N2 0.5(7) . .
C10 N4 C8 N2 -179.8(5) . .
C9 N4 C8 C7 179.6(6) . .
C10 N4 C8 C7 -0.8(10) . .
S1 C7 C8 N2 -6.3(8) . .
S1 C7 C8 N4 174.8(5) . .
N2 N3 C9 N4 0.2(6) . .
Fe1 N3 C9 N4 -172.9(4) 2_765 .
N2 N3 C9 C16 -175.8(6) . .
Fe1 N3 C9 C16 11.2(8) 2_765 .
C8 N4 C9 N3 -0.4(6) . .
C10 N4 C9 N3 179.9(5) . .
C8 N4 C9 C16 175.7(6) . .
C10 N4 C9 C16 -4.0(9) . .
C8 N4 C10 C11 116.1(7) . .
C9 N4 C10 C11 -64.3(8) . .
C8 N4 C10 C15 -64.6(8) . .
C9 N4 C10 C15 115.0(7) . .
C15 C10 C11 C12 0.4(10) . .
N4 C10 C11 C12 179.7(6) . .
C10 C11 C12 C13 -0.5(10) . .
C11 C12 C13 C14 0.3(10) . .
C12 C13 C14 C15 0.2(10) . .
C11 C10 C15 C14 0.1(10) . .
N4 C10 C15 C14 -179.3(6) . .
C13 C14 C15 C10 -0.3(10) . .
N3 C9 C16 S2 1.6(8) . 2_765
N4 C9 C16 S2 -173.9(5) . 2_765
C53 O50 C50 C51 -19.9(16) . .
O50 C50 C51 C52 24(2) . .
C50 C51 C52 C53 -17(3) . .
C50 O50 C53 C52 9(2) . .
C51 C52 C53 O50 7(3) . .
