#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:52:52 +0300 (Sat, 06 May 2017) $
#$Revision: 196371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544810.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_1544810
loop_
_publ_author_name
'Urtizberea, A.'
'Roubeau, O.'
_publ_section_title
;
 Switchable slow relaxation of magnetization in the native low temperature
 phase of a cooperative spin-crossover compound.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2290
_journal_page_last               2295
_journal_paper_doi               10.1039/c6sc04737h
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C12 H24 Fe N24, 2(C F3 O3 S)'
_chemical_formula_sum            'C14 H24 F6 Fe N24 O6 S2'
_chemical_formula_weight         858.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-14 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   19.724(4)
_cell_length_b                   19.724(4)
_cell_length_c                   45.031(9)
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.25
_cell_volume                     15172(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.839
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            28853
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        26.120
_diffrn_reflns_theta_max         26.077
_diffrn_reflns_theta_min         3.264
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             7848
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0416P)²+42.8581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3400
_reflns_number_total             4360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc04737h2.cif
_cod_data_source_block           85K
_cod_depositor_comments
;Adding full bibliography for 1544809--1544810.cif.

 Adding full bibliography for 1544809--1544810.cif.
;
_cod_original_cell_volume        15172(7)
_cod_database_code               1544810
_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   0.905
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Fe1 Fe 0.3333 0.6667 0.58664(2) 0.0178(2) Uani 1 3 d S T P
Fe2 Fe 0.0000 0.0000 0.58800(2) 0.0190(2) Uani 1 3 d S T P
Fe3 Fe 0.6667 0.3333 0.58258(2) 0.0184(2) Uani 1 3 d S T P
N1 N 0.42213(16) 0.68062(16) 0.61174(6) 0.0202(6) Uani 1 1 d . . .
N2 N 0.42037(18) 0.62141(17) 0.62827(7) 0.0266(7) Uani 1 1 d . . .
N3 N 0.48654(18) 0.64671(18) 0.64187(7) 0.0265(7) Uani 1 1 d . . .
N4 N 0.53176(16) 0.72264(16) 0.63432(6) 0.0207(6) Uani 1 1 d . . .
N5 N 0.34968(16) 0.59358(16) 0.56144(6) 0.0206(6) Uani 1 1 d . . .
N6 N 0.29695(18) 0.54388(18) 0.54095(6) 0.0277(7) Uani 1 1 d . . .
N7 N 0.32440(19) 0.5042(2) 0.52799(7) 0.0303(7) Uani 1 1 d . . .
N8 N 0.39563(17) 0.52790(17) 0.53969(6) 0.0233(7) Uani 1 1 d . . .
N9 N 0.09052(17) 0.08976(17) 0.55995(6) 0.0228(7) Uani 1 1 d . . .
N10 N 0.14693(18) 0.07990(18) 0.54648(7) 0.0282(7) Uani 1 1 d . . .
N11 N 0.19165(18) 0.14090(19) 0.53035(7) 0.0292(7) Uani 1 1 d . . .
N12 N 0.16374(17) 0.19051(17) 0.53321(6) 0.0220(6) Uani 1 1 d . . .
N13 N 0.08678(17) -0.00584(17) 0.61629(6) 0.0234(7) Uani 1 1 d . . .
N14 N 0.07211(19) -0.07061(19) 0.63213(7) 0.0307(7) Uani 1 1 d . . .
N15 N 0.13257(18) -0.05531(18) 0.64802(7) 0.0306(7) Uani 1 1 d . . .
N16 N 0.18706(17) 0.01921(17) 0.64284(6) 0.0218(6) Uani 1 1 d . . .
N17 N 0.66665(17) 0.24349(17) 0.55286(6) 0.0221(6) Uani 1 1 d . . .
N18 N 0.59819(18) 0.17882(17) 0.54468(7) 0.0263(7) Uani 1 1 d . . .
N19 N 0.61205(18) 0.13765(18) 0.52600(6) 0.0266(7) Uani 1 1 d . . .
N20 N 0.69046(17) 0.17552(17) 0.52164(6) 0.0236(7) Uani 1 1 d . . .
N21 N 0.57791(17) 0.24023(17) 0.60939(6) 0.0217(6) Uani 1 1 d . . .
N22 N 0.51923(18) 0.24696(18) 0.62277(7) 0.0286(7) Uani 1 1 d . . .
N23 N 0.47004(18) 0.18138(18) 0.63509(7) 0.0283(7) Uani 1 1 d . . .
N24 N 0.49662(17) 0.13137(17) 0.62996(6) 0.0216(6) Uani 1 1 d . . .
C1 C 0.4919(2) 0.7424(2) 0.61580(7) 0.0211(7) Uani 1 1 d . . .
H1A H 0.5105 0.7924 0.6070 0.025 Uiso 1 1 calc R U .
C2 C 0.6118(2) 0.7701(2) 0.64500(8) 0.0262(8) Uani 1 1 d . . .
H2A H 0.6264 0.8254 0.6448 0.039 Uiso 1 1 calc R U .
H2B H 0.6473 0.7624 0.6321 0.039 Uiso 1 1 calc R U .
H2C H 0.6155 0.7544 0.6653 0.039 Uiso 1 1 calc R U .
C3 C 0.4103(2) 0.5822(2) 0.56014(7) 0.0228(8) Uani 1 1 d . . .
H3A H 0.4564 0.6084 0.5718 0.027 Uiso 1 1 calc R U .
C4 C 0.4409(2) 0.4905(2) 0.53187(8) 0.0285(8) Uani 1 1 d . . .
H4A H 0.4962 0.5258 0.5366 0.043 Uiso 1 1 calc R U .
H4B H 0.4354 0.4786 0.5106 0.043 Uiso 1 1 calc R U .
H4C H 0.4216 0.4418 0.5432 0.043 Uiso 1 1 calc R U .
C5 C 0.1023(2) 0.1588(2) 0.55146(7) 0.0216(7) Uani 1 1 d . . .
H5A H 0.0722 0.1819 0.5573 0.026 Uiso 1 1 calc R U .
C6 C 0.2021(2) 0.2670(2) 0.51866(8) 0.0293(8) Uani 1 1 d . . .
H6A H 0.1625 0.2759 0.5091 0.044 Uiso 1 1 calc R U .
H6B H 0.2387 0.2685 0.5036 0.044 Uiso 1 1 calc R U .
H6C H 0.2308 0.3080 0.5335 0.044 Uiso 1 1 calc R U .
C7 C 0.1582(2) 0.0480(2) 0.62336(8) 0.0242(8) Uani 1 1 d . . .
H7A H 0.1849 0.0998 0.6157 0.029 Uiso 1 1 calc R U .
C8 C 0.2641(2) 0.0553(2) 0.65666(8) 0.0290(8) Uani 1 1 d . . .
H8A H 0.3045 0.0823 0.6415 0.044 Uiso 1 1 calc R U .
H8B H 0.2716 0.0147 0.6661 0.044 Uiso 1 1 calc R U .
H8C H 0.2681 0.0930 0.6717 0.044 Uiso 1 1 calc R U .
C9 C 0.7218(2) 0.2395(2) 0.53803(7) 0.0251(8) Uani 1 1 d . . .
H9A H 0.7761 0.2769 0.5390 0.030 Uiso 1 1 calc R U .
C10 C 0.7255(2) 0.1439(2) 0.50116(8) 0.0328(9) Uani 1 1 d . . .
H10A H 0.7826 0.1766 0.5018 0.049 Uiso 1 1 calc R U .
H10B H 0.7070 0.1437 0.4809 0.049 Uiso 1 1 calc R U .
H10C H 0.7102 0.0903 0.5070 0.049 Uiso 1 1 calc R U .
C11 C 0.5621(2) 0.1679(2) 0.61437(7) 0.0217(8) Uani 1 1 d . . .
H11A H 0.5926 0.1458 0.6079 0.026 Uiso 1 1 calc R U .
C12 C 0.4520(2) 0.0495(2) 0.63950(8) 0.0271(8) Uani 1 1 d . . .
H12A H 0.4827 0.0238 0.6357 0.041 Uiso 1 1 calc R U .
H12B H 0.4027 0.0226 0.6284 0.041 Uiso 1 1 calc R U .
H12C H 0.4406 0.0473 0.6608 0.041 Uiso 1 1 calc R U .
S1 S 0.35378(5) 0.37521(5) 0.60513(2) 0.0231(2) Uani 1 1 d . . .
O1 O 0.31660(15) 0.40330(15) 0.58487(5) 0.0292(6) Uani 1 1 d . . .
O2 O 0.32422(15) 0.36201(15) 0.63503(5) 0.0310(6) Uani 1 1 d . . .
O3 O 0.43757(15) 0.41284(16) 0.60247(6) 0.0370(7) Uani 1 1 d . . .
C13 C 0.3218(2) 0.2772(2) 0.59154(8) 0.0278(8) Uani 1 1 d . . .
F1 F 0.24387(13) 0.23204(13) 0.59244(5) 0.0411(6) Uani 1 1 d . . .
F2 F 0.34388(14) 0.27818(14) 0.56323(5) 0.0376(6) Uani 1 1 d . . .
F3 F 0.35076(16) 0.24027(14) 0.60739(5) 0.0473(7) Uani 1 1 d . . .
S2 S 0.28913(5) -0.03311(5) 0.56756(2) 0.0242(2) Uani 1 1 d . . .
O4 O 0.23236(14) -0.05981(15) 0.54403(5) 0.0299(6) Uani 1 1 d . . .
O5 O 0.33390(17) -0.07225(17) 0.57000(6) 0.0374(7) Uani 1 1 d . . .
O6 O 0.26356(17) -0.01774(16) 0.59533(5) 0.0367(7) Uani 1 1 d . . .
C14 C 0.3612(2) 0.0644(2) 0.55524(8) 0.0327(9) Uani 1 1 d . . .
F4 F 0.33106(15) 0.11126(13) 0.55175(5) 0.0430(6) Uani 1 1 d . . .
F5 F 0.39232(14) 0.06225(16) 0.52879(5) 0.0472(7) Uani 1 1 d . . .
F6 F 0.42087(15) 0.09969(15) 0.57410(5) 0.0529(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0076 0.0040
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0132 0.0074
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0211 0.0125
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
S S 0.1431 0.1480
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3555 0.9930
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N5 Fe1 N5 90.53(11) 3_565 2_665
N5 Fe1 N5 90.53(11) 3_565 .
N5 Fe1 N5 90.53(11) 2_665 .
N5 Fe1 N1 90.23(11) 3_565 2_665
N5 Fe1 N1 88.49(11) 2_665 2_665
N5 Fe1 N1 178.77(11) . 2_665
N5 Fe1 N1 88.49(11) 3_565 3_565
N5 Fe1 N1 178.77(11) 2_665 3_565
N5 Fe1 N1 90.23(11) . 3_565
N1 Fe1 N1 90.76(11) 2_665 3_565
N5 Fe1 N1 178.77(11) 3_565 .
N5 Fe1 N1 90.23(11) 2_665 .
N5 Fe1 N1 88.49(11) . .
N1 Fe1 N1 90.76(11) 2_665 .
N1 Fe1 N1 90.76(11) 3_565 .
N9 Fe2 N9 89.82(11) 3 2
N9 Fe2 N9 89.82(11) 3 .
N9 Fe2 N9 89.82(11) 2 .
N9 Fe2 N13 92.04(11) 3 3
N9 Fe2 N13 88.83(11) 2 3
N9 Fe2 N13 177.69(10) . 3
N9 Fe2 N13 177.70(10) 3 2
N9 Fe2 N13 92.04(11) 2 2
N9 Fe2 N13 88.83(11) . 2
N13 Fe2 N13 89.35(11) 3 2
N9 Fe2 N13 88.83(11) 3 .
N9 Fe2 N13 177.70(10) 2 .
N9 Fe2 N13 92.04(11) . .
N13 Fe2 N13 89.36(11) 3 .
N13 Fe2 N13 89.36(11) 2 .
N21 Fe3 N21 91.89(11) . 2_655
N21 Fe3 N21 91.89(11) . 3_665
N21 Fe3 N21 91.89(11) 2_655 3_665
N21 Fe3 N17 88.95(11) . .
N21 Fe3 N17 91.68(10) 2_655 .
N21 Fe3 N17 176.31(11) 3_665 .
N21 Fe3 N17 176.30(11) . 2_655
N21 Fe3 N17 88.96(11) 2_655 2_655
N21 Fe3 N17 91.68(11) 3_665 2_655
N17 Fe3 N17 87.42(11) . 2_655
N21 Fe3 N17 91.69(11) . 3_665
N21 Fe3 N17 176.30(11) 2_655 3_665
N21 Fe3 N17 88.96(11) 3_665 3_665
N17 Fe3 N17 87.42(11) . 3_665
N17 Fe3 N17 87.42(11) 2_655 3_665
C1 N1 N2 106.4(3) . .
C1 N1 Fe1 130.4(2) . .
N2 N1 Fe1 123.1(2) . .
N3 N2 N1 109.7(3) . .
N2 N3 N4 106.7(3) . .
C1 N4 N3 108.9(3) . .
C1 N4 C2 128.9(3) . .
N3 N4 C2 122.2(3) . .
C3 N5 N6 106.0(3) . .
C3 N5 Fe1 129.6(2) . .
N6 N5 Fe1 124.4(2) . .
N7 N6 N5 109.9(3) . .
N6 N7 N8 107.0(3) . .
C3 N8 N7 108.6(3) . .
C3 N8 C4 129.3(3) . .
N7 N8 C4 121.8(3) . .
C5 N9 N10 106.5(3) . .
C5 N9 Fe2 131.0(2) . .
N10 N9 Fe2 122.5(2) . .
N11 N10 N9 109.9(3) . .
N10 N11 N12 106.5(3) . .
C5 N12 N11 108.9(3) . .
C5 N12 C6 129.8(3) . .
N11 N12 C6 121.2(3) . .
C7 N13 N14 105.8(3) . .
C7 N13 Fe2 130.7(2) . .
N14 N13 Fe2 123.4(2) . .
N15 N14 N13 109.4(3) . .
N14 N15 N16 107.5(3) . .
C7 N16 N15 107.8(3) . .
C7 N16 C8 130.0(3) . .
N15 N16 C8 122.1(3) . .
C9 N17 N18 105.6(3) . .
C9 N17 Fe3 133.3(2) . .
N18 N17 Fe3 120.9(2) . .
N19 N18 N17 110.0(3) . .
N18 N19 N20 106.9(3) . .
C9 N20 N19 107.9(3) . .
C9 N20 C10 131.6(3) . .
N19 N20 C10 120.5(3) . .
C11 N21 N22 106.0(3) . .
C11 N21 Fe3 131.8(2) . .
N22 N21 Fe3 121.9(2) . .
N23 N22 N21 109.9(3) . .
N22 N23 N24 106.7(3) . .
C11 N24 N23 108.9(3) . .
C11 N24 C12 129.9(3) . .
N23 N24 C12 121.1(3) . .
N1 C1 N4 108.2(3) . .
N1 C1 H1A 125.9 . .
N4 C1 H1A 125.9 . .
N4 C2 H2A 109.5 . .
N4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N5 C3 N8 108.4(3) . .
N5 C3 H3A 125.8 . .
N8 C3 H3A 125.8 . .
N8 C4 H4A 109.5 . .
N8 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N8 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N9 C5 N12 108.2(3) . .
N9 C5 H5A 125.9 . .
N12 C5 H5A 125.9 . .
N12 C6 H6A 109.5 . .
N12 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N12 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N13 C7 N16 109.4(3) . .
N13 C7 H7A 125.3 . .
N16 C7 H7A 125.3 . .
N16 C8 H8A 109.5 . .
N16 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N16 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N17 C9 N20 109.6(3) . .
N17 C9 H9A 125.2 . .
N20 C9 H9A 125.2 . .
N20 C10 H10A 109.5 . .
N20 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N20 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N21 C11 N24 108.6(3) . .
N21 C11 H11A 125.7 . .
N24 C11 H11A 125.7 . .
N24 C12 H12A 109.5 . .
N24 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N24 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O2 S1 O3 115.37(16) . .
O2 S1 O1 115.05(16) . .
O3 S1 O1 114.98(16) . .
O2 S1 C13 103.27(16) . .
O3 S1 C13 102.64(17) . .
O1 S1 C13 102.92(16) . .
F3 C13 F1 106.5(3) . .
F3 C13 F2 107.0(3) . .
F1 C13 F2 107.1(3) . .
F3 C13 S1 112.7(2) . .
F1 C13 S1 111.7(3) . .
F2 C13 S1 111.5(3) . .
O6 S2 O4 115.34(17) . .
O6 S2 O5 114.93(17) . .
O4 S2 O5 115.75(16) . .
O6 S2 C14 102.39(18) . .
O4 S2 C14 102.54(16) . .
O5 S2 C14 103.04(19) . .
F6 C14 F4 107.2(3) . .
F6 C14 F5 106.5(3) . .
F4 C14 F5 106.5(3) . .
F6 C14 S2 112.3(3) . .
F4 C14 S2 112.6(3) . .
F5 C14 S2 111.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.984(3) 3_565
Fe1 N5 1.983(3) 2_665
Fe1 N5 1.983(3) .
Fe1 N1 1.985(3) 2_665
Fe1 N1 1.985(3) 3_565
Fe1 N1 1.985(3) .
Fe2 N9 2.181(3) 3
Fe2 N9 2.181(3) 2
Fe2 N9 2.181(3) .
Fe2 N13 2.183(3) 3
Fe2 N13 2.183(3) 2
Fe2 N13 2.183(3) .
Fe3 N21 2.163(3) .
Fe3 N21 2.163(3) 2_655
Fe3 N21 2.163(3) 3_665
Fe3 N17 2.221(3) .
Fe3 N17 2.221(3) 2_655
Fe3 N17 2.221(3) 3_665
N1 C1 1.317(5) .
N1 N2 1.370(4) .
N2 N3 1.295(4) .
N3 N4 1.349(4) .
N4 C1 1.331(4) .
N4 C2 1.457(5) .
N5 C3 1.323(5) .
N5 N6 1.369(4) .
N6 N7 1.293(4) .
N7 N8 1.347(4) .
N8 C3 1.330(4) .
N8 C4 1.459(5) .
N9 C5 1.318(5) .
N9 N10 1.364(4) .
N10 N11 1.301(4) .
N11 N12 1.347(4) .
N12 C5 1.333(5) .
N12 C6 1.462(4) .
N13 C7 1.310(5) .
N13 N14 1.362(4) .
N14 N15 1.291(4) .
N15 N16 1.338(4) .
N16 C7 1.320(5) .
N16 C8 1.457(5) .
N17 C9 1.313(5) .
N17 N18 1.365(4) .
N18 N19 1.290(4) .
N19 N20 1.354(4) .
N20 C9 1.319(5) .
N20 C10 1.465(5) .
N21 C11 1.318(5) .
N21 N22 1.369(4) .
N22 N23 1.291(4) .
N23 N24 1.349(4) .
N24 C11 1.323(5) .
N24 C12 1.465(5) .
C1 H1A 0.9500 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
S1 O2 1.438(3) .
S1 O3 1.439(3) .
S1 O1 1.443(3) .
S1 C13 1.814(4) .
C13 F3 1.334(4) .
C13 F1 1.338(5) .
C13 F2 1.344(4) .
S2 O6 1.436(3) .
S2 O4 1.437(3) .
S2 O5 1.439(3) .
S2 C14 1.814(4) .
C14 F6 1.331(4) .
C14 F4 1.336(5) .
C14 F5 1.350(4) .
