#------------------------------------------------------------------------------
#$Date: 2021-12-07 01:01:54 +0100 (mar 07 de dic de 2021) $
#$Revision: 271146 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/90/7709030.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_7709030
loop_
_publ_author_name
'Bronisz, Robert'
'Książek, Maria'
'Kusz, Joachim'
'Weselski, Marek Damian'
_publ_section_title
;
 Single crystal-to-single crystal transformation -- from two distinct to
 three distinct spin crossover centers in 2D coordination polymer
 [Fe(bbtr)3](CF3SO3)2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03578A
_journal_year                    2021
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.0500(2)
_cell_length_b                   19.0500(2)
_cell_length_c                   19.0504(4)
_cell_measurement_reflns_used    15217
_cell_measurement_temperature    14(1)
_cell_measurement_theta_max      37.2230
_cell_measurement_theta_min      2.3640
_cell_volume                     5987.21(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      14(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72967
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.104
_diffrn_reflns_theta_min         2.391
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.301
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Flack x determined using 5192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     493
_refine_ls_number_reflns         17049
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1697P)²+19.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.3122
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                12758
_reflns_number_total             17049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03578a2.cif
_cod_data_source_block           rb15_bbtr_triflat_3a_14K
_cod_original_cell_volume        5987.18(19)
_cod_database_code               7709030
_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   0.924
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, 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_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 0.0000 0.0000 0.0575(2) 0.0108(2) Uani 1 3 d S T P . .
Fe2 Fe 0.6667 0.3333 0.05900(19) 0.0148(4) Uani 1 3 d S T P . .
Fe3 Fe 0.3333 0.6667 0.05529(19) 0.0142(4) Uani 1 3 d S T P . .
N1A N 0.2200(3) 0.1395(3) 0.1480(3) 0.0165(8) Uani 1 1 d . . . . .
N2A N 0.1671(3) 0.0821(3) 0.1028(3) 0.0165(8) Uani 1 1 d . . . . .
N3A N 0.0944(3) 0.0711(3) 0.1174(3) 0.0152(10) Uani 1 1 d . . . . .
C1A C 0.3049(4) 0.1725(4) 0.1455(6) 0.030(2) Uani 1 1 d . . . . .
H1A1 H 0.3169 0.1314 0.1262 0.036 Uiso 1 1 calc R U . . .
H1A2 H 0.3268 0.1854 0.1939 0.036 Uiso 1 1 calc R U . . .
C2A C 0.3468(5) 0.2482(5) 0.1013(8) 0.050(3) Uani 1 1 d . . . . .
H2A1 H 0.4060 0.2703 0.1043 0.060 Uiso 1 1 calc R U . . .
H2A2 H 0.3351 0.2892 0.1213 0.060 Uiso 1 1 calc R U . . .
C4A C 0.0995(5) 0.1198(4) 0.1722(4) 0.0225(15) Uani 1 1 d . . . . .
H4A H 0.0553 0.1215 0.1935 0.027 Uiso 1 1 calc R U . . .
C5A C 0.1775(4) 0.1648(4) 0.1907(4) 0.0216(14) Uani 1 1 d . . . . .
H5A H 0.1994 0.2057 0.2257 0.026 Uiso 1 1 calc R U . . .
N1B N 0.0756(4) 0.2167(3) -0.0360(4) 0.0188(8) Uani 1 1 d . . . . .
N2B N 0.0830(4) 0.1696(3) 0.0089(4) 0.0188(8) Uani 1 1 d . . . . .
N3B N 0.0224(4) 0.0956(3) -0.0022(3) 0.0165(10) Uani 1 1 d . . . . .
C1B C 0.1363(6) 0.3046(5) -0.0317(6) 0.0313(13) Uani 1 1 d . . . . .
H1B1 H 0.1496 0.3284 -0.0794 0.038 Uiso 1 1 calc R U . . .
H1B2 H 0.1867 0.3124 -0.0096 0.038 Uiso 1 1 calc R U . . .
C2B C 0.0997(6) 0.3467(5) 0.0127(6) 0.0313(13) Uani 1 1 d . . . . .
H2B1 H 0.1380 0.4059 0.0118 0.038 Uiso 1 1 calc R U . . .
H2B2 H 0.0490 0.3371 -0.0102 0.038 Uiso 1 1 calc R U . . .
C4B C -0.0236(5) 0.0983(5) -0.0542(4) 0.0206(13) Uani 1 1 d . . . . .
H4B H -0.0718 0.0536 -0.0721 0.025 Uiso 1 1 calc R U . . .
C5B C 0.0120(6) 0.1787(5) -0.0774(4) 0.0243(16) Uani 1 1 d . . . . .
H5B H -0.0053 0.2005 -0.1139 0.029 Uiso 1 1 calc R U . . .
N1C N 0.4461(4) 0.2501(4) -0.0315(5) 0.0304(10) Uani 1 1 d . . . . .
N2C N 0.4974(4) 0.2442(4) 0.0129(5) 0.0304(10) Uani 1 1 d . . . . .
N3C N 0.5715(3) 0.3090(3) -0.0014(4) 0.0191(12) Uani 1 1 d . . . . .
C1C C 0.3592(4) 0.1941(5) -0.0260(6) 0.0304(10) Uani 1 1 d . . . . .
H1C1 H 0.3490 0.1427 -0.0040 0.037 Uiso 1 1 calc R U . . .
H1C2 H 0.3342 0.1817 -0.0732 0.037 Uiso 1 1 calc R U . . .
C2C C 0.3213(5) 0.2357(6) 0.0208(6) 0.0330(19) Uani 1 1 d . . . . .
H2C1 H 0.2615 0.2023 0.0180 0.040 Uiso 1 1 calc R U . . .
H2C2 H 0.3371 0.2893 0.0002 0.040 Uiso 1 1 calc R U . . .
C4C C 0.5648(4) 0.3497(5) -0.0534(5) 0.0274(17) Uani 1 1 d . . . . .
H4C H 0.6081 0.3973 -0.0735 0.033 Uiso 1 1 calc R U . . .
C5C C 0.4854(6) 0.3130(6) -0.0746(5) 0.0307(18) Uani 1 1 d . . . . .
H5C H 0.4634 0.3290 -0.1119 0.037 Uiso 1 1 calc R U . . .
N1D N 0.8850(5) 0.4226(5) 0.1535(5) 0.0302(11) Uani 1 1 d . . . . .
N2D N 0.8303(5) 0.4244(5) 0.1091(5) 0.0302(11) Uani 1 1 d . . . . .
N3D N 0.7627(4) 0.3623(4) 0.1193(4) 0.0198(12) Uani 1 1 d . . . . .
C1D C -0.0295(6) 0.4996(10) 0.1529(8) 0.058(4) Uani 1 1 d . . . . .
H1D1 H -0.0320 0.5433 0.1790 0.070 Uiso 1 1 calc R U . . .
H1D2 H 0.0086 0.4875 0.1780 0.070 Uiso 1 1 calc R U . . .
C2D C 0.0005(9) 0.5275(9) 0.0868(8) 0.059(4) Uani 1 1 d . U . . .
H2D1 H 0.0574 0.5716 0.0924 0.070 Uiso 1 1 calc R U . . .
H2D2 H -0.0300 0.5526 0.0674 0.070 Uiso 1 1 calc R U . . .
C4D C 0.8485(5) 0.3500(5) 0.1883(7) 0.036(2) Uani 1 1 d . . . . .
H4D H 0.8737 0.3301 0.2192 0.043 Uiso 1 1 calc R U . . .
C5D C 0.7715(6) 0.3134(5) 0.1704(5) 0.030(2) Uani 1 1 d . . . . .
H5D H 0.7296 0.2633 0.1884 0.037 Uiso 1 1 calc R U . . .
N1E N 0.1950(6) 0.4464(5) 0.1441(5) 0.0356(14) Uani 1 1 d . . . . .
N2E N 0.2511(4) 0.4982(4) 0.0984(4) 0.0232(13) Uani 1 1 d . . . . .
N3E N 0.2646(4) 0.5680(4) 0.1148(4) 0.0207(12) Uani 1 1 d . . . . .
C1E C 0.1565(6) 0.3554(6) 0.1324(5) 0.0356(14) Uani 1 1 d D . . . .
H1E1 H 0.1966 0.3443 0.1094 0.043 Uiso 1 1 calc R U . . .
H1E2 H 0.1430 0.3278 0.1786 0.043 Uiso 1 1 calc R U . . .
C2E C 0.0812(5) 0.3201(5) 0.0883(6) 0.059(4) Uani 1 1 d D . . . .
H2E1 H 0.0438 0.3371 0.1076 0.071 Uiso 1 1 calc R U . . .
H2E2 H 0.0536 0.2602 0.0906 0.071 Uiso 1 1 calc R U . . .
C4E C 0.2140(5) 0.5639(6) 0.1693(4) 0.0234(15) Uani 1 1 d . . . . .
H4E H 0.2111 0.6077 0.1901 0.028 Uiso 1 1 calc R U . . .
C5E C 0.1693(5) 0.4837(4) 0.1869(5) 0.0267(17) Uani 1 1 d . . . . .
H5E H 0.1288 0.4600 0.2221 0.032 Uiso 1 1 calc R U . . .
N1F N 0.1153(4) 0.5778(5) -0.0380(5) 0.0314(17) Uani 1 1 d . . . . .
N2F N 0.1673(3) 0.5730(3) 0.0053(4) 0.0186(11) Uani 1 1 d . . . . .
N3F N 0.2385(3) 0.6423(3) -0.0042(4) 0.0164(11) Uani 1 1 d . . . . .
C1F C 0.0314(5) 0.5150(7) -0.0399(6) 0.0402(17) Uani 1 1 d . . . . .
H1F1 H 0.0243 0.4750 -0.0763 0.048 Uiso 1 1 calc R U . . .
H1F2 H -0.0020 0.5393 -0.0535 0.048 Uiso 1 1 calc R U . . .
C2F C 0.0001(5) 0.4703(7) 0.0316(6) 0.0402(17) Uani 1 1 d . . . . .
H2F1 H -0.0557 0.4242 0.0257 0.048 Uiso 1 1 calc R U . . .
H2F2 H 0.0351 0.4485 0.0469 0.048 Uiso 1 1 calc R U . . .
C4F C 0.2310(6) 0.6858(6) -0.0505(6) 0.036(2) Uani 1 1 d . U . . .
H4F H 0.2725 0.7377 -0.0654 0.043 Uiso 1 1 calc R U . . .
C5F C 0.1490(8) 0.6438(8) -0.0770(6) 0.045(3) Uani 1 1 d . . . . .
H5F H 0.1255 0.6596 -0.1133 0.054 Uiso 1 1 calc R U . . .
S9A S 0.3384(6) 0.3717(5) 0.3334(5) 0.0441(9) Uani 0.397(8) 1 d D . P A 1
O3A O 0.3358(9) 0.3891(12) 0.4076(7) 0.046(2) Uani 0.397(8) 1 d D U P A 1
C9A C 0.3114(12) 0.4378(11) 0.2899(11) 0.074(6) Uiso 0.397(8) 1 d D . P A 1
F3A F 0.3077(11) 0.4214(11) 0.2248(8) 0.090(3) Uani 0.397(8) 1 d D . P A 1
S9B S 0.3385(4) 0.3702(3) 0.2841(3) 0.0441(9) Uani 0.603(8) 1 d D . P A 2
O4A O 0.3283(8) 0.3839(10) 0.2115(5) 0.046(2) Uani 0.603(8) 1 d D U P A 2
F4A F 0.3262(8) 0.4450(9) 0.3944(6) 0.090(3) Uani 0.603(8) 1 d D . P A 2
C9B C 0.3170(11) 0.4414(10) 0.3272(9) 0.074(6) Uiso 0.603(8) 1 d D . P A 2
O1A O 0.4186(4) 0.3998(5) 0.3073(6) 0.125(7) Uani 1 1 d D . . . .
O2A O 0.2778(6) 0.2939(5) 0.3116(5) 0.093(4) Uani 1 1 d D . . . .
F1A F 0.3518(8) 0.5154(4) 0.3013(7) 0.215(12) Uani 1 1 d D . . . .
F2A F 0.2362(5) 0.4097(6) 0.3148(6) 0.090(3) Uani 1 1 d D . . . .
S8C S 0.2894(4) 0.3158(3) 0.8146(5) 0.020(2) Uani 0.522(9) 1 d D . P B 3
O3B O 0.3616(8) 0.3331(9) 0.7800(8) 0.0291(8) Uani 0.522(9) 1 d . . P B 3
O2B O 0.2976(8) 0.3065(8) 0.8942(7) 0.0291(8) Uani 0.522(9) 1 d D . P B 3
F2B F 0.1487(7) 0.1878(8) 0.7776(7) 0.0297(9) Uani 0.522(9) 1 d D . P B 3
F3B F 0.1994(9) 0.2004(8) 0.8826(7) 0.0297(9) Uani 0.522(9) 1 d D . P B 3
S8D S 0.2924(6) 0.3150(6) 0.7912(7) 0.034(3) Uani 0.478(9) 1 d . . P B 4
O4B O 0.3140(9) 0.3183(9) 0.7240(9) 0.0291(8) Uani 0.478(9) 1 d . . P B 4
O5B O 0.3536(9) 0.3382(9) 0.8455(9) 0.0291(8) Uani 0.478(9) 1 d . . P B 4
F5B F 0.2023(9) 0.2036(9) 0.7272(8) 0.0297(9) Uani 0.478(9) 1 d . . P B 4
F4B F 0.1511(8) 0.1808(8) 0.8353(8) 0.0297(9) Uani 0.478(9) 1 d . . P B 4
O1B O 0.2459(3) 0.3568(3) 0.8061(6) 0.0291(8) Uani 1 1 d D . . . .
C98 C 0.2176(4) 0.2098(4) 0.8106(8) 0.0311(16) Uani 1 1 d D . . . .
F1B F 0.2477(3) 0.1604(3) 0.8056(5) 0.0326(10) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
N3A Fe1 N3A 90.2(3) . 5 ?
N3A Fe1 N3A 90.2(3) . 3 ?
N3A Fe1 N3A 90.2(3) 5 3 ?
N3A Fe1 N3B 179.18(17) . 3 ?
N3A Fe1 N3B 88.99(17) 5 3 ?
N3A Fe1 N3B 89.87(18) 3 3 ?
N3A Fe1 N3B 88.99(17) . 5 ?
N3A Fe1 N3B 89.87(18) 5 5 ?
N3A Fe1 N3B 179.18(18) 3 5 ?
N3B Fe1 N3B 90.9(2) 3 5 ?
N3A Fe1 N3B 89.87(18) . . ?
N3A Fe1 N3B 179.18(17) 5 . ?
N3A Fe1 N3B 88.99(17) 3 . ?
N3B Fe1 N3B 90.9(2) 3 . ?
N3B Fe1 N3B 90.9(2) 5 . ?
N3D Fe2 N3D 90.0(3) . 5_665 ?
N3D Fe2 N3D 90.0(3) . 3_655 ?
N3D Fe2 N3D 90.0(3) 5_665 3_655 ?
N3D Fe2 N3C 91.61(17) . 3_655 ?
N3D Fe2 N3C 88.3(2) 5_665 3_655 ?
N3D Fe2 N3C 177.66(16) 3_655 3_655 ?
N3D Fe2 N3C 88.3(2) . 5_665 ?
N3D Fe2 N3C 177.67(16) 5_665 5_665 ?
N3D Fe2 N3C 91.60(17) 3_655 5_665 ?
N3C Fe2 N3C 90.1(3) 3_655 5_665 ?
N3D Fe2 N3C 177.67(16) . . ?
N3D Fe2 N3C 91.61(17) 5_665 . ?
N3D Fe2 N3C 88.3(2) 3_655 . ?
N3C Fe2 N3C 90.1(3) 3_655 . ?
N3C Fe2 N3C 90.1(3) 5_665 . ?
N3F Fe3 N3F 90.5(3) 5_565 3_665 ?
N3F Fe3 N3F 90.5(3) 5_565 . ?
N3F Fe3 N3F 90.5(3) 3_665 . ?
N3F Fe3 N3E 90.71(18) 5_565 5_565 ?
N3F Fe3 N3E 177.49(18) 3_665 5_565 ?
N3F Fe3 N3E 87.29(19) . 5_565 ?
N3F Fe3 N3E 87.29(19) 5_565 3_665 ?
N3F Fe3 N3E 90.71(18) 3_665 3_665 ?
N3F Fe3 N3E 177.49(17) . 3_665 ?
N3E Fe3 N3E 91.5(3) 5_565 3_665 ?
N3F Fe3 N3E 177.50(18) 5_565 . ?
N3F Fe3 N3E 87.29(19) 3_665 . ?
N3F Fe3 N3E 90.71(18) . . ?
N3E Fe3 N3E 91.5(3) 5_565 . ?
N3E Fe3 N3E 91.5(3) 3_665 . ?
N2A N1A C5A 108.8(6) . . ?
N2A N1A C1A 124.1(7) . . ?
C5A N1A C1A 126.9(7) . . ?
N3A N2A N1A 106.9(6) . . ?
N2A N3A C4A 109.8(6) . . ?
N2A N3A Fe1 120.4(5) . . ?
C4A N3A Fe1 129.5(5) . . ?
N1A C1A C2A 112.6(6) . . ?
N1A C1A H1A1 109.1 . . ?
C2A C1A H1A1 109.1 . . ?
N1A C1A H1A2 109.1 . . ?
C2A C1A H1A2 109.1 . . ?
H1A1 C1A H1A2 107.8 . . ?
C1A C2A C2C 114.8(7) . . ?
C1A C2A H2A1 108.6 . . ?
C2C C2A H2A1 108.6 . . ?
C1A C2A H2A2 108.6 . . ?
C2C C2A H2A2 108.6 . . ?
H2A1 C2A H2A2 107.5 . . ?
C5A C4A N3A 108.4(7) . . ?
C5A C4A H4A 125.8 . . ?
N3A C4A H4A 125.8 . . ?
C4A C5A N1A 106.0(6) . . ?
C4A C5A H5A 127.0 . . ?
N1A C5A H5A 127.0 . . ?
N2B N1B C5B 113.8(6) . . ?
N2B N1B C1B 116.8(7) . . ?
C5B N1B C1B 129.3(7) . . ?
N1B N2B N3B 107.1(6) . . ?
N2B N3B C4B 108.6(6) . . ?
N2B N3B Fe1 123.7(5) . . ?
C4B N3B Fe1 127.5(5) . . ?
N1B C1B C2B 108.4(7) . . ?
N1B C1B H1B1 110.0 . . ?
C2B C1B H1B1 110.0 . . ?
N1B C1B H1B2 110.0 . . ?
C2B C1B H1B2 110.0 . . ?
H1B1 C1B H1B2 108.4 . . ?
C2E C2B C1B 115.9(7) . . ?
C2E C2B H2B1 108.3 . . ?
C1B C2B H2B1 108.3 . . ?
C2E C2B H2B2 108.3 . . ?
C1B C2B H2B2 108.3 . . ?
H2B1 C2B H2B2 107.4 . . ?
N3B C4B C5B 107.8(7) . . ?
N3B C4B H4B 126.1 . . ?
C5B C4B H4B 126.1 . . ?
N1B C5B C4B 102.7(7) . . ?
N1B C5B H5B 128.6 . . ?
C4B C5B H5B 128.6 . . ?
C5C N1C N2C 111.0(7) . . ?
C5C N1C C1C 128.7(8) . . ?
N2C N1C C1C 120.2(7) . . ?
N1C N2C N3C 105.5(6) . . ?
C4C N3C N2C 109.1(6) . . ?
C4C N3C Fe2 130.4(5) . . ?
N2C N3C Fe2 120.3(5) . . ?
N1C C1C C2C 108.0(7) . . ?
N1C C1C H1C1 110.1 . . ?
C2C C1C H1C1 110.1 . . ?
N1C C1C H1C2 110.1 . . ?
C2C C1C H1C2 110.1 . . ?
H1C1 C1C H1C2 108.4 . . ?
C1C C2C C2A 115.8(6) . . ?
C1C C2C H2C1 108.3 . . ?
C2A C2C H2C1 108.3 . . ?
C1C C2C H2C2 108.3 . . ?
C2A C2C H2C2 108.3 . . ?
H2C1 C2C H2C2 107.4 . . ?
N3C C4C C5C 109.4(7) . . ?
N3C C4C H4C 125.3 . . ?
C5C C4C H4C 125.3 . . ?
N1C C5C C4C 104.9(8) . . ?
N1C C5C H5C 127.5 . . ?
C4C C5C H5C 127.5 . . ?
N2D N1D C4D 108.6(7) . . ?
N2D N1D C1D 115.3(9) . 1_655 ?
C4D N1D C1D 136.1(9) . 1_655 ?
N3D N2D N1D 108.7(8) . . ?
N2D N3D C5D 108.8(7) . . ?
N2D N3D Fe2 122.8(6) . . ?
C5D N3D Fe2 127.6(6) . . ?
C2D C1D N1D 114.2(10) . 1_455 ?
C2D C1D H1D1 108.7 . . ?
N1D C1D H1D1 108.7 1_455 . ?
C2D C1D H1D2 108.7 . . ?
N1D C1D H1D2 108.7 1_455 . ?
H1D1 C1D H1D2 107.6 . . ?
C1D C2D C2F 120.5(13) . . ?
C1D C2D H2D1 107.2 . . ?
C2F C2D H2D1 107.2 . . ?
C1D C2D H2D2 107.2 . . ?
C2F C2D H2D2 107.2 . . ?
H2D1 C2D H2D2 106.8 . . ?
C5D C4D N1D 106.1(8) . . ?
C5D C4D H4D 127.0 . . ?
N1D C4D H4D 127.0 . . ?
C4D C5D N3D 107.3(8) . . ?
C4D C5D H5D 126.3 . . ?
N3D C5D H5D 126.3 . . ?
C5E N1E N2E 111.9(7) . . ?
C5E N1E C1E 127.1(7) . . ?
N2E N1E C1E 119.5(8) . . ?
N3E N2E N1E 106.3(7) . . ?
N2E N3E C4E 110.8(7) . . ?
N2E N3E Fe3 122.6(5) . . ?
C4E N3E Fe3 125.5(6) . . ?
C2E C1E N1E 113.6(8) . . ?
C2E C1E H1E1 108.8 . . ?
N1E C1E H1E1 108.8 . . ?
C2E C1E H1E2 108.8 . . ?
N1E C1E H1E2 108.8 . . ?
H1E1 C1E H1E2 107.7 . . ?
C1E C2E C2B 111.9(7) . . ?
C1E C2E H2E1 109.2 . . ?
C2B C2E H2E1 109.2 . . ?
C1E C2E H2E2 109.2 . . ?
C2B C2E H2E2 109.2 . . ?
H2E1 C2E H2E2 107.9 . . ?
C5E C4E N3E 105.8(8) . . ?
C5E C4E H4E 127.1 . . ?
N3E C4E H4E 127.1 . . ?
N1E C5E C4E 105.0(7) . . ?
N1E C5E H5E 127.5 . . ?
C4E C5E H5E 127.5 . . ?
C5F N1F N2F 113.1(8) . . ?
C5F N1F C1F 126.0(9) . . ?
N2F N1F C1F 120.9(9) . . ?
N1F N2F N3F 105.5(6) . . ?
C4F N3F N2F 110.3(6) . . ?
C4F N3F Fe3 129.4(5) . . ?
N2F N3F Fe3 120.2(5) . . ?
N1F C1F C2F 113.3(9) . . ?
N1F C1F H1F1 108.9 . . ?
C2F C1F H1F1 108.9 . . ?
N1F C1F H1F2 108.9 . . ?
C2F C1F H1F2 108.9 . . ?
H1F1 C1F H1F2 107.7 . . ?
C2D C2F C1F 110.5(9) . . ?
C2D C2F H2F1 109.5 . . ?
C1F C2F H2F1 109.5 . . ?
C2D C2F H2F2 109.5 . . ?
C1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 108.1 . . ?
N3F C4F C5F 109.1(9) . . ?
N3F C4F H4F 125.5 . . ?
C5F C4F H4F 125.5 . . ?
N1F C5F C4F 102.0(9) . . ?
N1F C5F H5F 129.0 . . ?
C4F C5F H5F 129.0 . . ?
O2A S9A O1A 116.6(7) . . ?
O2A S9A O3A 115.0(8) . . ?
O1A S9A O3A 113.8(7) . . ?
O2A S9A C9A 103.4(10) . . ?
O1A S9A C9A 101.9(9) . . ?
O3A S9A C9A 103.7(13) . . ?
F3A C9A F1A 111.7(13) . . ?
F3A C9A F2A 109.2(14) . . ?
F1A C9A F2A 107.6(13) . . ?
F3A C9A S9A 106.3(18) . . ?
F1A C9A S9A 120.7(15) . . ?
F2A C9A S9A 100.5(12) . . ?
O1A S9B O2A 117.1(7) . . ?
O1A S9B O4A 116.6(6) . . ?
O2A S9B O4A 115.0(6) . . ?
O1A S9B C9B 99.5(8) . . ?
O2A S9B C9B 103.1(8) . . ?
O4A S9B C9B 101.4(10) . . ?
F4A C9B F1A 109.5(12) . . ?
F4A C9B F2A 106.8(12) . . ?
F1A C9B F2A 105.2(12) . . ?
F4A C9B S9B 114.6(14) . . ?
F1A C9B S9B 117.0(13) . . ?
F2A C9B S9B 102.6(11) . . ?
O1B S8C O3B 126.5(9) . . ?
O1B S8C O2B 107.4(8) . . ?
O3B S8C O2B 110.2(9) . . ?
O1B S8C C98 107.0(5) . . ?
O3B S8C C98 110.6(8) . . ?
O2B S8C C98 88.7(8) . . ?
O4B S8D O5B 119.2(11) . . ?
O4B S8D O1B 114.2(12) . . ?
O5B S8D O1B 107.7(11) . . ?
O4B S8D C98 107.4(11) . . ?
O5B S8D C98 104.9(10) . . ?
O1B S8D C98 101.7(6) . . ?
F4B C98 F1B 115.7(10) . . ?
F2B C98 F1B 117.1(9) . . ?
F2B C98 F3B 106.3(10) . . ?
F1B C98 F3B 98.4(10) . . ?
F4B C98 F5B 104.0(11) . . ?
F1B C98 F5B 90.3(10) . . ?
F2B C98 S8C 117.2(8) . . ?
F1B C98 S8C 116.5(5) . . ?
F3B C98 S8C 95.9(9) . . ?
F4B C98 S8D 130.7(9) . . ?
F1B C98 S8D 112.8(6) . . ?
F5B C98 S8D 83.9(9) . . ?
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
Fe1 N3A 1.983(6) . ?
Fe1 N3A 1.983(6) 5 ?
Fe1 N3A 1.983(6) 3 ?
Fe1 N3B 2.005(6) 3 ?
Fe1 N3B 2.005(6) 5 ?
Fe1 N3B 2.005(6) . ?
Fe2 N3D 1.990(6) . ?
Fe2 N3D 1.990(6) 5_665 ?
Fe2 N3D 1.990(6) 3_655 ?
Fe2 N3C 1.996(6) 3_655 ?
Fe2 N3C 1.997(6) 5_665 ?
Fe2 N3C 1.997(6) . ?
Fe3 N3F 1.981(6) 5_565 ?
Fe3 N3F 1.981(6) 3_665 ?
Fe3 N3F 1.981(6) . ?
Fe3 N3E 2.018(7) 5_565 ?
Fe3 N3E 2.018(7) 3_665 ?
Fe3 N3E 2.018(7) . ?
N1A N2A 1.360(8) . ?
N1A C5A 1.393(10) . ?
N1A C1A 1.412(9) . ?
N2A N3A 1.323(8) . ?
N3A C4A 1.367(9) . ?
C1A C2A 1.509(13) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C2C 1.590(15) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C4A C5A 1.339(10) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N1B N2B 1.296(8) . ?
N1B C5B 1.318(12) . ?
N1B C1B 1.487(10) . ?
N2B N3B 1.318(8) . ?
N3B C4B 1.339(10) . ?
C1B C2B 1.550(13) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C2E 1.511(12) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4B C5B 1.402(10) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C5C 1.332(11) . ?
N1C N2C 1.340(10) . ?
N1C C1C 1.457(10) . ?
N2C N3C 1.359(8) . ?
N3C C4C 1.303(11) . ?
C1C C2C 1.585(14) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C4C C5C 1.371(13) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
N1D N2D 1.355(11) . ?
N1D C4D 1.369(13) . ?
N1D C1D 1.554(15) 1_655 ?
N2D N3D 1.254(10) . ?
N3D C5D 1.414(10) . ?
C1D C2D 1.38(2) . ?
C1D N1D 1.554(15) 1_455 ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C2F 1.512(12) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C4D C5D 1.316(12) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
N1E C5E 1.326(12) . ?
N1E N2E 1.349(10) . ?
N1E C1E 1.523(13) . ?
N2E N3E 1.260(10) . ?
N3E C4E 1.393(10) . ?
C1E C2E 1.4998(14) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C4E C5E 1.366(11) . ?
C4E H4E 0.9500 . ?
C5E H5E 0.9500 . ?
N1F C5F 1.318(16) . ?
N1F N2F 1.329(10) . ?
N1F C1F 1.440(11) . ?
N2F N3F 1.352(8) . ?
N3F C4F 1.266(12) . ?
C1F C2F 1.557(17) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C4F C5F 1.443(15) . ?
C4F H4F 0.9500 . ?
C5F H5F 0.9500 . ?
S9A O2A 1.411(9) . ?
S9A O1A 1.432(11) . ?
S9A O3A 1.458(11) . ?
S9A C9A 1.784(19) . ?
C9A F3A 1.273(17) . ?
C9A F1A 1.300(17) . ?
C9A F2A 1.340(17) . ?
S9B O1A 1.406(9) . ?
S9B O2A 1.429(9) . ?
S9B O4A 1.439(10) . ?
S9B C9B 1.800(17) . ?
F4A C9B 1.291(16) . ?
C9B F1A 1.317(16) . ?
C9B F2A 1.364(17) . ?
S8C O1B 1.405(7) . ?
S8C O3B 1.408(14) . ?
S8C O2B 1.544(15) . ?
S8C C98 1.786(9) . ?
F2B C98 1.320(13) . ?
F3B C98 1.405(15) . ?
S8D O4B 1.34(2) . ?
S8D O5B 1.45(2) . ?
S8D O1B 1.485(11) . ?
S8D C98 1.824(12) . ?
F5B C98 1.608(19) . ?
F4B C98 1.197(15) . ?
C98 F1B 1.328(8) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A N2A N3A -0.9(7) . . . . ?
C1A N1A N2A N3A -175.0(6) . . . . ?
N1A N2A N3A C4A -0.9(7) . . . . ?
N1A N2A N3A Fe1 173.9(4) . . . . ?
N2A N1A C1A C2A 91.8(10) . . . . ?
C5A N1A C1A C2A -81.1(12) . . . . ?
N1A C1A C2A C2C -62.1(11) . . . . ?
N2A N3A C4A C5A 2.5(9) . . . . ?
Fe1 N3A C4A C5A -171.7(5) . . . . ?
N3A C4A C5A N1A -3.0(9) . . . . ?
N2A N1A C5A C4A 2.5(8) . . . . ?
C1A N1A C5A C4A 176.3(7) . . . . ?
C5B N1B N2B N3B 0.6(8) . . . . ?
C1B N1B N2B N3B 177.9(6) . . . . ?
N1B N2B N3B C4B -1.2(8) . . . . ?
N1B N2B N3B Fe1 -175.4(4) . . . . ?
N2B N1B C1B C2B -96.0(9) . . . . ?
C5B N1B C1B C2B 80.9(11) . . . . ?
N1B C1B C2B C2E 63.3(10) . . . . ?
N2B N3B C4B C5B 1.3(8) . . . . ?
Fe1 N3B C4B C5B 175.2(5) . . . . ?
N2B N1B C5B C4B 0.2(9) . . . . ?
C1B N1B C5B C4B -176.7(8) . . . . ?
N3B C4B C5B N1B -0.9(9) . . . . ?
C5C N1C N2C N3C 3.0(11) . . . . ?
C1C N1C N2C N3C -174.1(8) . . . . ?
N1C N2C N3C C4C -2.1(10) . . . . ?
N1C N2C N3C Fe2 173.3(6) . . . . ?
C5C N1C C1C C2C -81.9(13) . . . . ?
N2C N1C C1C C2C 94.6(10) . . . . ?
N1C C1C C2C C2A -67.7(9) . . . . ?
C1A C2A C2C C1C -76.5(7) . . . . ?
N2C N3C C4C C5C 0.5(11) . . . . ?
Fe2 N3C C4C C5C -174.2(6) . . . . ?
N2C N1C C5C C4C -2.6(12) . . . . ?
C1C N1C C5C C4C 174.1(10) . . . . ?
N3C C4C C5C N1C 1.3(12) . . . . ?
C4D N1D N2D N3D 6.0(11) . . . . ?
C1D N1D N2D N3D -174.3(8) 1_655 . . . ?
N1D N2D N3D C5D -3.1(10) . . . . ?
N1D N2D N3D Fe2 -173.4(6) . . . . ?
N1D C1D C2D C2F -49.7(17) 1_455 . . . ?
N2D N1D C4D C5D -6.6(12) . . . . ?
C1D N1D C4D C5D 173.8(12) 1_655 . . . ?
N1D C4D C5D N3D 4.6(12) . . . . ?
N2D N3D C5D C4D -1.1(11) . . . . ?
Fe2 N3D C5D C4D 168.7(7) . . . . ?
C5E N1E N2E N3E 3.9(11) . . . . ?
C1E N1E N2E N3E 171.5(8) . . . . ?
N1E N2E N3E C4E -3.6(9) . . . . ?
N1E N2E N3E Fe3 -171.9(6) . . . . ?
C5E N1E C1E C2E 75.5(14) . . . . ?
N2E N1E C1E C2E -90.0(11) . . . . ?
N1E C1E C2E C2B 70.0(10) . . . . ?
C1B C2B C2E C1E 76.0(7) . . . . ?
N2E N3E C4E C5E 2.1(10) . . . . ?
Fe3 N3E C4E C5E 170.0(6) . . . . ?
N2E N1E C5E C4E -2.6(12) . . . . ?
C1E N1E C5E C4E -169.0(10) . . . . ?
N3E C4E C5E N1E 0.3(10) . . . . ?
C5F N1F N2F N3F 3.0(11) . . . . ?
C1F N1F N2F N3F -177.4(8) . . . . ?
N1F N2F N3F C4F -0.9(10) . . . . ?
N1F N2F N3F Fe3 175.1(5) . . . . ?
C5F N1F C1F C2F -151.5(12) . . . . ?
N2F N1F C1F C2F 28.9(14) . . . . ?
C1D C2D C2F C1F 175.9(10) . . . . ?
N1F C1F C2F C2D 65.4(11) . . . . ?
N2F N3F C4F C5F -1.3(12) . . . . ?
Fe3 N3F C4F C5F -176.8(7) . . . . ?
N2F N1F C5F C4F -3.6(12) . . . . ?
C1F N1F C5F C4F 176.9(10) . . . . ?
N3F C4F C5F N1F 2.9(13) . . . . ?
O2A S9A C9A F3A -55.7(13) . . . . ?
O1A S9A C9A F3A 65.6(13) . . . . ?
O3A S9A C9A F3A -176.0(11) . . . . ?
O2A S9A C9A F1A 175.9(13) . . . . ?
O1A S9A C9A F1A -62.7(15) . . . . ?
O3A S9A C9A F1A 55.6(16) . . . . ?
O2A S9A C9A F2A 58.0(12) . . . . ?
O1A S9A C9A F2A 179.4(10) . . . . ?
O3A S9A C9A F2A -62.3(12) . . . . ?
O1A S9B C9B F4A -56.7(13) . . . . ?
O2A S9B C9B F4A 64.2(14) . . . . ?
O4A S9B C9B F4A -176.4(12) . . . . ?
O1A S9B C9B F1A 73.4(14) . . . . ?
O2A S9B C9B F1A -165.7(13) . . . . ?
O4A S9B C9B F1A -46.4(15) . . . . ?
O1A S9B C9B F2A -172.0(10) . . . . ?
O2A S9B C9B F2A -51.1(12) . . . . ?
O4A S9B C9B F2A 68.2(12) . . . . ?
O1B S8C C98 F2B 23.1(15) . . . . ?
O3B S8C C98 F2B -118.0(13) . . . . ?
O2B S8C C98 F2B 130.9(12) . . . . ?
O1B S8C C98 F1B 169.0(11) . . . . ?
O3B S8C C98 F1B 27.9(15) . . . . ?
O2B S8C C98 F1B -83.3(12) . . . . ?
O1B S8C C98 F3B -88.6(10) . . . . ?
O3B S8C C98 F3B 130.3(11) . . . . ?
O2B S8C C98 F3B 19.2(9) . . . . ?
O4B S8D C98 F4B -126.7(18) . . . . ?
O5B S8D C98 F4B 105.5(18) . . . . ?
O1B S8D C98 F4B -7(2) . . . . ?
O4B S8D C98 F1B 64.3(15) . . . . ?
O5B S8D C98 F1B -63.4(14) . . . . ?
O1B S8D C98 F1B -175.5(11) . . . . ?
O4B S8D C98 F5B -23.4(11) . . . . ?
O5B S8D C98 F5B -151.2(10) . . . . ?
O1B S8D C98 F5B 96.8(11) . . . . ?
