#------------------------------------------------------------------------------
#$Date: 2021-12-07 02:01:54 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709029.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_7709029
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                   19.04230(10)
_cell_length_b                   19.04230(10)
_cell_length_c                   19.1734(2)
_cell_measurement_reflns_used    16820
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      73.4640
_cell_measurement_theta_min      3.4900
_cell_volume                     6021.00(8)
_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      100(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42832
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.555
_diffrn_reflns_theta_min         4.612
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53686
_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    1.540
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.089
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 3149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.084(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1703P)²+7.2661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7104
_reflns_number_total             7986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03578a2.cif
_cod_data_source_block           rb19_rb209_8a_100K
_cod_original_cell_volume        6021.00(9)
_cod_database_code               7709029
_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   0.514
_shelx_estimated_absorpt_t_max   0.831
_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 0.0571(2) 0.0141(3) Uani 1 3 d S T P . .
Fe2 Fe 0.6667 0.3333 0.0615(2) 0.0189(6) Uani 1 3 d S T P . .
Fe3 Fe 0.3333 0.6667 0.0525(2) 0.0176(5) Uani 1 3 d S T P . .
N1A N 0.2189(4) 0.1383(4) 0.1480(4) 0.0257(15) Uani 1 1 d . . . . .
N2A N 0.1703(4) 0.0839(4) 0.1045(3) 0.0187(13) Uani 1 1 d . . . . .
N3A N 0.0948(4) 0.0707(4) 0.1174(3) 0.0220(13) Uani 1 1 d . . . . .
C1A C 0.3049(5) 0.1698(5) 0.1477(5) 0.0285(18) Uani 1 1 d . . . . .
H1A1 H 0.3173 0.1290 0.1285 0.034 Uiso 1 1 calc R U . . .
H1A2 H 0.3264 0.1831 0.1958 0.034 Uiso 1 1 calc R U . . .
C2A C 0.3436(5) 0.2456(6) 0.1029(6) 0.041(2) Uani 1 1 d . . . . .
H2A1 H 0.3296 0.2846 0.1236 0.049 Uiso 1 1 calc R U . . .
H2A2 H 0.4031 0.2700 0.1068 0.049 Uiso 1 1 calc R U . . .
C4A C 0.0977(5) 0.1182(5) 0.1714(4) 0.0259(17) Uani 1 1 d . . . . .
H4A H 0.0526 0.1193 0.1915 0.031 Uiso 1 1 calc R U . . .
C5A C 0.1771(5) 0.1645(5) 0.1920(5) 0.0283(18) Uani 1 1 d . . . . .
H5A H 0.1988 0.2046 0.2275 0.034 Uiso 1 1 calc R U . . .
N1B N 0.0766(5) 0.2161(4) -0.0379(4) 0.0253(15) Uani 1 1 d . . . . .
N2B N 0.0848(5) 0.1655(4) 0.0096(3) 0.0255(15) Uani 1 1 d . . . . .
N3B N 0.0231(4) 0.0957(4) -0.0021(4) 0.0175(12) Uani 1 1 d . . . . .
C1B C 0.1360(7) 0.3046(6) -0.0313(7) 0.0427(18) Uani 1 1 d . . . . .
H1B1 H 0.1519 0.3285 -0.0785 0.051 Uiso 1 1 calc R U . . .
H1B2 H 0.1853 0.3118 -0.0076 0.051 Uiso 1 1 calc R U . . .
C2B C 0.1018(7) 0.3501(6) 0.0097(7) 0.0427(18) Uani 1 1 d . . . . .
H2B1 H 0.0504 0.3402 -0.0119 0.051 Uiso 1 1 calc R U . . .
H2B2 H 0.1408 0.4091 0.0081 0.051 Uiso 1 1 calc R U . . .
C4B C -0.0216(6) 0.1019(6) -0.0548(4) 0.0304(19) Uani 1 1 d . . . . .
H4B H -0.0706 0.0586 -0.0730 0.037 Uiso 1 1 calc R U . . .
C5B C 0.0143(7) 0.1777(6) -0.0765(5) 0.034(2) Uani 1 1 d . . . . .
H5B H -0.0028 0.1993 -0.1132 0.041 Uiso 1 1 calc R U . . .
N1C N 0.4483(4) 0.2507(5) -0.0267(4) 0.0324(17) Uani 1 1 d . . . . .
N2C N 0.4995(5) 0.2478(5) 0.0173(4) 0.0332(17) Uani 1 1 d . . . . .
N3C N 0.5717(4) 0.3069(4) 0.0030(4) 0.0235(14) Uani 1 1 d . . . . .
C1C C 0.3573(6) 0.1913(7) -0.0198(6) 0.048(3) Uani 1 1 d . . . . .
H1C1 H 0.3472 0.1402 0.0026 0.058 Uiso 1 1 calc R U . . .
H1C2 H 0.3307 0.1785 -0.0661 0.058 Uiso 1 1 calc R U . . .
C2C C 0.3235(5) 0.2385(6) 0.0290(6) 0.041(2) Uani 1 1 d . . . . .
H2C1 H 0.3448 0.2939 0.0100 0.049 Uiso 1 1 calc R U . . .
H2C2 H 0.2637 0.2101 0.0246 0.049 Uiso 1 1 calc R U . . .
C4C C 0.5633(7) 0.3481(7) -0.0522(4) 0.034(2) Uani 1 1 d . . . . .
H4C H 0.6057 0.3950 -0.0739 0.041 Uiso 1 1 calc R U . . .
C5C C 0.4848(7) 0.3107(7) -0.0700(5) 0.037(2) Uani 1 1 d . . . . .
H5C H 0.4609 0.3251 -0.1067 0.044 Uiso 1 1 calc R U . . .
N1D N 0.8865(6) 0.4222(5) 0.1516(4) 0.0377(19) Uani 1 1 d . . . . .
N2D N 0.8349(5) 0.4263(5) 0.1099(4) 0.0313(17) Uani 1 1 d . . . . .
N3D N 0.7627(5) 0.3620(5) 0.1221(4) 0.0259(14) Uani 1 1 d . . . . .
C1D C -0.0306(6) 0.4865(8) 0.1543(7) 0.049(3) Uani 1 1 d . . . . .
H1D1 H 0.0038 0.4646 0.1710 0.059 Uiso 1 1 calc R U . . .
H1D2 H -0.0257 0.5280 0.1881 0.059 Uiso 1 1 calc R U . . .
C2D C -0.0007(9) 0.5253(8) 0.0851(9) 0.058(3) Uani 1 1 d . U . . .
H2D1 H -0.0350 0.5477 0.0691 0.069 Uiso 1 1 calc R U . . .
H2D2 H 0.0552 0.5714 0.0907 0.069 Uiso 1 1 calc R U . . .
C4D C 0.8470(7) 0.3558(7) 0.1948(6) 0.045(2) Uani 1 1 d . . . . .
H4D H 0.8700 0.3404 0.2316 0.054 Uiso 1 1 calc R U . . .
C5D C 0.7688(6) 0.3171(6) 0.1738(6) 0.039(2) Uani 1 1 d . . . . .
H5D H 0.7261 0.2677 0.1920 0.047 Uiso 1 1 calc R U . . .
N1E N 0.1969(5) 0.4450(5) 0.1419(4) 0.0305(17) Uani 1 1 d . . . . .
N2E N 0.2529(4) 0.4966(4) 0.0961(4) 0.0269(15) Uani 1 1 d . . . . .
N3E N 0.2637(5) 0.5687(5) 0.1119(4) 0.0277(16) Uani 1 1 d . . . . .
C1E C 0.1608(7) 0.3590(6) 0.1321(6) 0.041(3) Uani 1 1 d . . . . .
H1E1 H 0.1496 0.3331 0.1787 0.049 Uiso 1 1 calc R U . . .
H1E2 H 0.2010 0.3484 0.1089 0.049 Uiso 1 1 calc R U . . .
C2E C 0.0854(7) 0.3192(6) 0.0914(7) 0.047(3) Uani 1 1 d . . . . .
H2E1 H 0.0453 0.3314 0.1124 0.057 Uiso 1 1 calc R U . . .
H2E2 H 0.0626 0.2597 0.0928 0.057 Uiso 1 1 calc R U . . .
C4E C 0.2168(6) 0.5646(5) 0.1662(5) 0.0278(18) Uani 1 1 d . . . . .
H4E H 0.2152 0.6090 0.1872 0.033 Uiso 1 1 calc R U . . .
C5E C 0.1708(6) 0.4832(5) 0.1862(5) 0.032(2) Uani 1 1 d . . . . .
H5E H 0.1310 0.4601 0.2219 0.038 Uiso 1 1 calc R U . . .
N3F N 0.2387 0.6401 -0.0056 0.026 Uani 1 1 d . . . . .
N2F N 0.1693 0.5762 0.0058 0.031 Uani 1 1 d . . . . .
N1F N 0.1160(4) 0.5789(5) -0.0422(4) 0.0308(17) Uani 1 1 d . . . . .
C1F C 0.0291(7) 0.5090(10) -0.0420(6) 0.068(4) Uani 1 1 d . . . . .
H1F1 H 0.0247 0.4667 -0.0747 0.082 Uiso 1 1 calc R U . . .
H1F2 H -0.0069 0.5288 -0.0593 0.082 Uiso 1 1 calc R U . . .
C2F C -0.0003(6) 0.4707(10) 0.0305(7) 0.068(4) Uani 1 1 d . . . . .
H2F1 H -0.0561 0.4242 0.0258 0.082 Uiso 1 1 calc R U . . .
H2F2 H 0.0346 0.4490 0.0465 0.082 Uiso 1 1 calc R U . . .
C5F C 0.1518(7) 0.6419(7) -0.0821(6) 0.045(3) Uani 1 1 d . U . . .
H5F H 0.1282 0.6567 -0.1188 0.054 Uiso 1 1 calc R U . . .
C4F C 0.2296 0.6824 -0.0604 0.040 Uani 1 1 d . . . . .
H4F H 0.2713 0.7318 -0.0796 0.048 Uiso 1 1 calc R U . . .
S9A S 0.3398(5) 0.3712(4) 0.3321(4) 0.0403(7) Uani 0.409(8) 1 d D . P A 1
O3A O 0.3367(10) 0.3896(14) 0.4026(8) 0.058(3) Uani 0.409(8) 1 d D . P A 1
C9A C 0.3126(17) 0.439(2) 0.2875(14) 0.057(4) Uiso 0.409(8) 1 d D . P A 1
F3A F 0.3351(16) 0.4512(18) 0.2213(10) 0.072(3) Uani 0.409(8) 1 d D . P A 1
S9B S 0.3424(3) 0.3721(3) 0.2847(3) 0.0403(7) Uani 0.591(8) 1 d D . P A 2
O4A O 0.3292(8) 0.3842(11) 0.2120(6) 0.058(3) Uani 0.591(8) 1 d D . P A 2
F4A F 0.3248(9) 0.4442(10) 0.3958(5) 0.072(3) Uani 0.591(8) 1 d D . P A 2
C9B C 0.3229(16) 0.4448(15) 0.3252(13) 0.057(4) Uiso 0.591(8) 1 d D . P A 2
O1A O 0.4225(3) 0.4012(4) 0.3050(6) 0.064(2) Uani 1 1 d D . . . .
O2A O 0.2836(4) 0.2909(4) 0.3094(7) 0.085(3) Uani 1 1 d D . . . .
F1A F 0.3625(6) 0.5162(4) 0.3036(8) 0.172(8) Uani 1 1 d D . . . .
F2A F 0.2407(5) 0.4195(6) 0.3133(7) 0.097(3) Uani 1 1 d D . . . .
S8C S 0.2902(8) 0.3118(7) 0.8198(6) 0.029(2) Uani 0.480(9) 1 d D . P B 3
O3B O 0.3647(9) 0.3294(10) 0.7874(8) 0.0365(10) Uani 0.480(9) 1 d . . P B 3
O2B O 0.2955(10) 0.3015(10) 0.8957(8) 0.0365(10) Uani 0.480(9) 1 d D . P B 3
F2B F 0.1467(8) 0.1786(10) 0.7853(8) 0.0430(12) Uani 0.480(9) 1 d D . P B 3
F3B F 0.2072(11) 0.2016(11) 0.8850(8) 0.0430(12) Uani 0.480(9) 1 d D . P B 3
S8D S 0.2945(8) 0.3160(8) 0.7952(6) 0.034(2) Uani 0.520(9) 1 d . . P B 4
O4B O 0.3166(9) 0.3182(9) 0.7247(9) 0.0365(10) Uani 0.520(9) 1 d . . P B 4
O5B O 0.3582(10) 0.3373(9) 0.8457(8) 0.0365(10) Uani 0.520(9) 1 d . . P B 4
F5B F 0.2043(10) 0.2038(10) 0.7286(8) 0.0430(12) Uani 0.520(9) 1 d . . P B 4
F4B F 0.1581(8) 0.1849(9) 0.8394(7) 0.0430(12) Uani 0.520(9) 1 d . . P B 4
O1B O 0.2476(3) 0.3553(3) 0.8052(7) 0.0365(10) Uani 1 1 d D . . . .
C98 C 0.2208(5) 0.2100(5) 0.8115(9) 0.046(3) Uani 1 1 d D . . . .
F1B F 0.2511(3) 0.1601(3) 0.8061(7) 0.0485(12) 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 0.0181 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'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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 89.8(3) 3 . ?
N3A Fe1 N3A 89.8(3) 3 5 ?
N3A Fe1 N3A 89.8(3) . 5 ?
N3A Fe1 N3B 178.9(2) 3 5 ?
N3A Fe1 N3B 89.16(19) . 5 ?
N3A Fe1 N3B 90.08(19) 5 5 ?
N3A Fe1 N3B 90.08(19) 3 3 ?
N3A Fe1 N3B 178.9(2) . 3 ?
N3A Fe1 N3B 89.16(19) 5 3 ?
N3B Fe1 N3B 91.0(3) 5 3 ?
N3A Fe1 N3B 89.16(19) 3 . ?
N3A Fe1 N3B 90.08(19) . . ?
N3A Fe1 N3B 178.9(2) 5 . ?
N3B Fe1 N3B 91.0(3) 5 . ?
N3B Fe1 N3B 91.0(3) 3 . ?
N3C Fe2 N3C 90.8(3) 5_665 . ?
N3C Fe2 N3C 90.8(3) 5_665 3_655 ?
N3C Fe2 N3C 90.8(3) . 3_655 ?
N3C Fe2 N3D 89.1(2) 5_665 . ?
N3C Fe2 N3D 178.7(2) . . ?
N3C Fe2 N3D 90.6(2) 3_655 . ?
N3C Fe2 N3D 178.7(2) 5_665 5_665 ?
N3C Fe2 N3D 90.6(2) . 5_665 ?
N3C Fe2 N3D 89.1(2) 3_655 5_665 ?
N3D Fe2 N3D 89.6(3) . 5_665 ?
N3C Fe2 N3D 90.6(2) 5_665 3_655 ?
N3C Fe2 N3D 89.1(2) . 3_655 ?
N3C Fe2 N3D 178.7(2) 3_655 3_655 ?
N3D Fe2 N3D 89.6(3) . 3_655 ?
N3D Fe2 N3D 89.6(3) 5_665 3_655 ?
N3F Fe3 N3F 90.87(14) . 5_565 ?
N3F Fe3 N3F 90.86(14) . 3_665 ?
N3F Fe3 N3F 90.87(14) 5_565 3_665 ?
N3F Fe3 N3E 89.3(2) . . ?
N3F Fe3 N3E 179.5(2) 5_565 . ?
N3F Fe3 N3E 88.7(2) 3_665 . ?
N3F Fe3 N3E 88.7(2) . 5_565 ?
N3F Fe3 N3E 89.3(2) 5_565 5_565 ?
N3F Fe3 N3E 179.5(2) 3_665 5_565 ?
N3E Fe3 N3E 91.2(3) . 5_565 ?
N3F Fe3 N3E 179.5(2) . 3_665 ?
N3F Fe3 N3E 88.7(2) 5_565 3_665 ?
N3F Fe3 N3E 89.3(2) 3_665 3_665 ?
N3E Fe3 N3E 91.2(3) . 3_665 ?
N3E Fe3 N3E 91.2(3) 5_565 3_665 ?
N2A N1A C5A 111.4(7) . . ?
N2A N1A C1A 123.0(7) . . ?
C5A N1A C1A 125.5(7) . . ?
N1A N2A N3A 107.5(7) . . ?
N2A N3A C4A 109.3(7) . . ?
N2A N3A Fe1 122.6(5) . . ?
C4A N3A Fe1 127.8(6) . . ?
N1A C1A C2A 108.1(7) . . ?
N1A C1A H1A1 110.1 . . ?
C2A C1A H1A1 110.1 . . ?
N1A C1A H1A2 110.1 . . ?
C2A C1A H1A2 110.1 . . ?
H1A1 C1A H1A2 108.4 . . ?
C2C C2A C1A 118.9(8) . . ?
C2C C2A H2A1 107.6 . . ?
C1A C2A H2A1 107.6 . . ?
C2C C2A H2A2 107.6 . . ?
C1A C2A H2A2 107.6 . . ?
H2A1 C2A H2A2 107.0 . . ?
N3A C4A C5A 108.1(8) . . ?
N3A C4A H4A 125.9 . . ?
C5A C4A H4A 125.9 . . ?
C4A C5A N1A 103.6(7) . . ?
C4A C5A H5A 128.2 . . ?
N1A C5A H5A 128.2 . . ?
C5B N1B N2B 112.2(8) . . ?
C5B N1B C1B 131.3(8) . . ?
N2B N1B C1B 116.3(8) . . ?
N3B N2B N1B 104.0(7) . . ?
N2B N3B C4B 109.2(7) . . ?
N2B N3B Fe1 121.1(5) . . ?
C4B N3B Fe1 129.6(6) . . ?
N1B C1B C2B 112.7(8) . . ?
N1B C1B H1B1 109.1 . . ?
C2B C1B H1B1 109.1 . . ?
N1B C1B H1B2 109.1 . . ?
C2B C1B H1B2 109.1 . . ?
H1B1 C1B H1B2 107.8 . . ?
C1B C2B C2E 110.0(8) . . ?
C1B C2B H2B1 109.7 . . ?
C2E C2B H2B1 109.7 . . ?
C1B C2B H2B2 109.7 . . ?
C2E C2B H2B2 109.7 . . ?
H2B1 C2B H2B2 108.2 . . ?
C5B C4B N3B 108.9(9) . . ?
C5B C4B H4B 125.5 . . ?
N3B C4B H4B 125.5 . . ?
N1B C5B C4B 105.6(8) . . ?
N1B C5B H5B 127.2 . . ?
C4B C5B H5B 127.2 . . ?
C5C N1C N2C 111.5(8) . . ?
C5C N1C C1C 128.1(8) . . ?
N2C N1C C1C 120.3(8) . . ?
N3C N2C N1C 108.4(8) . . ?
N2C N3C C4C 106.3(8) . . ?
N2C N3C Fe2 122.8(6) . . ?
C4C N3C Fe2 130.4(7) . . ?
N1C C1C C2C 104.7(8) . . ?
N1C C1C H1C1 110.8 . . ?
C2C C1C H1C1 110.8 . . ?
N1C C1C H1C2 110.8 . . ?
C2C C1C H1C2 110.8 . . ?
H1C1 C1C H1C2 108.9 . . ?
C2A C2C C1C 116.8(8) . . ?
C2A C2C H2C1 108.1 . . ?
C1C C2C H2C1 108.1 . . ?
C2A C2C H2C2 108.1 . . ?
C1C C2C H2C2 108.1 . . ?
H2C1 C2C H2C2 107.3 . . ?
C5C C4C N3C 108.1(9) . . ?
C5C C4C H4C 126.0 . . ?
N3C C4C H4C 126.0 . . ?
N1C C5C C4C 105.7(8) . . ?
N1C C5C H5C 127.2 . . ?
C4C C5C H5C 127.2 . . ?
N2D N1D C4D 110.2(9) . . ?
N2D N1D C1D 120.8(9) . 1_655 ?
C4D N1D C1D 128.5(10) . 1_655 ?
N1D N2D N3D 107.5(8) . . ?
N2D N3D C5D 109.6(8) . . ?
N2D N3D Fe2 122.3(6) . . ?
C5D N3D Fe2 127.6(7) . . ?
N1D C1D C2D 112.1(10) 1_455 . ?
N1D C1D H1D1 109.2 1_455 . ?
C2D C1D H1D1 109.2 . . ?
N1D C1D H1D2 109.2 1_455 . ?
C2D C1D H1D2 109.2 . . ?
H1D1 C1D H1D2 107.9 . . ?
C2F C2D C1D 114.7(10) . . ?
C2F C2D H2D1 108.6 . . ?
C1D C2D H2D1 108.6 . . ?
C2F C2D H2D2 108.6 . . ?
C1D C2D H2D2 108.6 . . ?
H2D1 C2D H2D2 107.6 . . ?
C5D C4D N1D 105.5(9) . . ?
C5D C4D H4D 127.3 . . ?
N1D C4D H4D 127.3 . . ?
N3D C5D C4D 107.1(9) . . ?
N3D C5D H5D 126.4 . . ?
C4D C5D H5D 126.4 . . ?
N2E N1E C5E 112.5(7) . . ?
N2E N1E C1E 119.9(7) . . ?
C5E N1E C1E 126.5(8) . . ?
N3E N2E N1E 105.3(7) . . ?
N2E N3E C4E 111.3(7) . . ?
N2E N3E Fe3 121.4(6) . . ?
C4E N3E Fe3 126.9(6) . . ?
N1E C1E C2E 116.5(9) . . ?
N1E C1E H1E1 108.2 . . ?
C2E C1E H1E1 108.2 . . ?
N1E C1E H1E2 108.2 . . ?
C2E C1E H1E2 108.2 . . ?
H1E1 C1E H1E2 107.3 . . ?
C1E C2E C2B 111.1(7) . . ?
C1E C2E H2E1 109.4 . . ?
C2B C2E H2E1 109.4 . . ?
C1E C2E H2E2 109.4 . . ?
C2B C2E H2E2 109.4 . . ?
H2E1 C2E H2E2 108.0 . . ?
N3E C4E C5E 107.7(8) . . ?
N3E C4E H4E 126.1 . . ?
C5E C4E H4E 126.1 . . ?
N1E C5E C4E 103.2(7) . . ?
N1E C5E H5E 128.4 . . ?
C4E C5E H5E 128.4 . . ?
N2F N3F C4F 108.1 . . ?
N2F N3F Fe3 121.53(7) . . ?
C4F N3F Fe3 130.28(6) . . ?
N3F N2F N1F 105.9(4) . . ?
C5F N1F N2F 111.7(7) . . ?
C5F N1F C1F 130.7(10) . . ?
N2F N1F C1F 117.5(9) . . ?
N1F C1F C2F 113.4(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 115.8(14) . . ?
C2D C2F H2F1 108.3 . . ?
C1F C2F H2F1 108.3 . . ?
C2D C2F H2F2 108.3 . . ?
C1F C2F H2F2 108.3 . . ?
H2F1 C2F H2F2 107.4 . . ?
N1F C5F C4F 105.5(7) . . ?
N1F C5F H5F 127.3 . . ?
C4F C5F H5F 127.3 . . ?
C5F C4F N3F 108.7(5) . . ?
C5F C4F H4F 125.6 . . ?
N3F C4F H4F 125.6 . . ?
O3A S9A O2A 117.2(8) . . ?
O3A S9A O1A 114.4(8) . . ?
O2A S9A O1A 113.1(6) . . ?
O3A S9A C9A 102.3(17) . . ?
O2A S9A C9A 106.7(15) . . ?
O1A S9A C9A 100.8(9) . . ?
F3A C9A F2A 127(2) . . ?
F3A C9A F1A 92.0(19) . . ?
F2A C9A F1A 107(2) . . ?
F3A C9A S9A 113(2) . . ?
F2A C9A S9A 104.5(14) . . ?
F1A C9A S9A 112.0(19) . . ?
O1A S9B O4A 116.6(6) . . ?
O1A S9B O2A 116.0(6) . . ?
O4A S9B O2A 112.1(6) . . ?
O1A S9B C9B 100.4(9) . . ?
O4A S9B C9B 100.1(13) . . ?
O2A S9B C9B 109.5(10) . . ?
F1A C9B F4A 109.7(16) . . ?
F1A C9B F2A 106.4(18) . . ?
F4A C9B F2A 100.9(17) . . ?
F1A C9B S9B 116.9(18) . . ?
F4A C9B S9B 114.3(18) . . ?
F2A C9B S9B 107.0(14) . . ?
O3B S8C O1B 123.9(11) . . ?
O3B S8C O2B 109.5(12) . . ?
O1B S8C O2B 111.1(12) . . ?
O3B S8C C98 109.7(10) . . ?
O1B S8C C98 107.0(9) . . ?
O2B S8C C98 90.4(11) . . ?
O4B S8D O1B 111.5(12) . . ?
O4B S8D O5B 116.0(12) . . ?
O1B S8D O5B 114.7(12) . . ?
O4B S8D C98 104.6(12) . . ?
O1B S8D C98 102.7(8) . . ?
O5B S8D C98 105.8(10) . . ?
F4B C98 F1B 117.3(12) . . ?
F2B C98 F1B 112.9(12) . . ?
F2B C98 F3B 103.4(12) . . ?
F1B C98 F3B 96.6(13) . . ?
F4B C98 F5B 107.4(12) . . ?
F1B C98 F5B 90.5(12) . . ?
F2B C98 S8C 126.1(10) . . ?
F1B C98 S8C 116.4(7) . . ?
F3B C98 S8C 91.7(12) . . ?
F4B C98 S8D 126.6(12) . . ?
F1B C98 S8D 114.0(7) . . ?
F5B C98 S8D 85.8(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 1.995(7) 3 ?
Fe1 N3A 1.995(7) . ?
Fe1 N3A 1.995(7) 5 ?
Fe1 N3B 2.001(6) 5 ?
Fe1 N3B 2.001(6) 3 ?
Fe1 N3B 2.001(6) . ?
Fe2 N3C 1.967(7) 5_665 ?
Fe2 N3C 1.967(7) . ?
Fe2 N3C 1.967(7) 3_655 ?
Fe2 N3D 1.999(7) . ?
Fe2 N3D 1.999(7) 5_665 ?
Fe2 N3D 1.999(7) 3_655 ?
Fe3 N3F 1.958(2) . ?
Fe3 N3F 1.958(2) 5_565 ?
Fe3 N3F 1.958(2) 3_665 ?
Fe3 N3E 2.016(7) . ?
Fe3 N3E 2.016(7) 5_565 ?
Fe3 N3E 2.016(7) 3_665 ?
N1A N2A 1.290(10) . ?
N1A C5A 1.411(13) . ?
N1A C1A 1.435(11) . ?
N2A N3A 1.352(9) . ?
N3A C4A 1.358(10) . ?
C1A C2A 1.516(13) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C2C 1.456(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C4A C5A 1.373(10) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N1B C5B 1.273(14) . ?
N1B N2B 1.391(9) . ?
N1B C1B 1.493(12) . ?
N2B N3B 1.279(10) . ?
N3B C4B 1.363(11) . ?
C1B C2B 1.536(15) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C2E 1.647(12) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4B C5B 1.319(14) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C5C 1.298(14) . ?
N1C N2C 1.310(11) . ?
N1C C1C 1.530(12) . ?
N2C N3C 1.298(11) . ?
N3C C4C 1.375(11) . ?
C1C C2C 1.636(18) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C4C C5C 1.338(15) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
N1D N2D 1.298(12) . ?
N1D C4D 1.379(15) . ?
N1D C1D 1.437(14) 1_655 ?
N2D N3D 1.328(11) . ?
N3D C5D 1.351(13) . ?
C1D N1D 1.437(14) 1_455 ?
C1D C2D 1.49(2) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C2F 1.478(14) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C4D C5D 1.351(15) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
N1E N2E 1.352(10) . ?
N1E C5E 1.363(11) . ?
N1E C1E 1.436(12) . ?
N2E N3E 1.318(11) . ?
N3E C4E 1.349(11) . ?
C1E C2E 1.468(17) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C4E C5E 1.400(12) . ?
C4E H4E 0.9500 . ?
C5E H5E 0.9500 . ?
N3F N2F 1.2901 . ?
N3F C4F 1.3869 . ?
N2F N1F 1.391(7) . ?
N1F C5F 1.293(15) . ?
N1F C1F 1.519(13) . ?
C1F C2F 1.54(2) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C5F C4F 1.349(10) . ?
C5F H5F 0.9500 . ?
C4F H4F 0.9500 . ?
S9A O3A 1.407(11) . ?
S9A O2A 1.427(9) . ?
S9A O1A 1.474(9) . ?
S9A C9A 1.82(2) . ?
C9A F3A 1.322(19) . ?
C9A F2A 1.324(18) . ?
C9A F1A 1.33(4) . ?
S9B O1A 1.391(8) . ?
S9B O4A 1.454(10) . ?
S9B O2A 1.462(8) . ?
S9B C9B 1.781(18) . ?
F4A C9B 1.35(3) . ?
C9B F1A 1.25(3) . ?
C9B F2A 1.41(3) . ?
S8C O3B 1.43(2) . ?
S8C O1B 1.447(13) . ?
S8C O2B 1.480(16) . ?
S8C C98 1.722(15) . ?
F2B C98 1.325(15) . ?
F3B C98 1.427(16) . ?
S8D O4B 1.410(19) . ?
S8D O1B 1.436(15) . ?
S8D O5B 1.44(2) . ?
S8D C98 1.818(15) . ?
F5B C98 1.61(2) . ?
F4B C98 1.170(17) . ?
C98 F1B 1.340(9) . ?
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 -0.5(9) . . . . ?
C1A N1A N2A N3A -177.4(7) . . . . ?
N1A N2A N3A C4A -0.9(9) . . . . ?
N1A N2A N3A Fe1 173.4(5) . . . . ?
N2A N1A C1A C2A 92.9(10) . . . . ?
C5A N1A C1A C2A -83.6(11) . . . . ?
N1A C1A C2A C2C -63.1(10) . . . . ?
N2A N3A C4A C5A 1.9(10) . . . . ?
Fe1 N3A C4A C5A -172.0(6) . . . . ?
N3A C4A C5A N1A -2.0(10) . . . . ?
N2A N1A C5A C4A 1.6(10) . . . . ?
C1A N1A C5A C4A 178.4(8) . . . . ?
C5B N1B N2B N3B -1.3(9) . . . . ?
C1B N1B N2B N3B 173.5(7) . . . . ?
N1B N2B N3B C4B 0.4(8) . . . . ?
N1B N2B N3B Fe1 -175.6(5) . . . . ?
C5B N1B C1B C2B 75.9(14) . . . . ?
N2B N1B C1B C2B -97.7(10) . . . . ?
N1B C1B C2B C2E 65.7(11) . . . . ?
N2B N3B C4B C5B 0.5(10) . . . . ?
Fe1 N3B C4B C5B 176.1(6) . . . . ?
N2B N1B C5B C4B 1.6(11) . . . . ?
C1B N1B C5B C4B -172.2(9) . . . . ?
N3B C4B C5B N1B -1.3(11) . . . . ?
C5C N1C N2C N3C -0.1(12) . . . . ?
C1C N1C N2C N3C -176.3(9) . . . . ?
N1C N2C N3C C4C 0.6(10) . . . . ?
N1C N2C N3C Fe2 173.6(6) . . . . ?
C5C N1C C1C C2C -83.3(13) . . . . ?
N2C N1C C1C C2C 92.2(10) . . . . ?
C1A C2A C2C C1C -69.1(8) . . . . ?
N1C C1C C2C C2A -73.4(9) . . . . ?
N2C N3C C4C C5C -0.9(11) . . . . ?
Fe2 N3C C4C C5C -173.2(6) . . . . ?
N2C N1C C5C C4C -0.5(12) . . . . ?
C1C N1C C5C C4C 175.4(10) . . . . ?
N3C C4C C5C N1C 0.9(11) . . . . ?
C4D N1D N2D N3D -3.0(11) . . . . ?
C1D N1D N2D N3D -175.5(9) 1_655 . . . ?
N1D N2D N3D C5D 1.2(11) . . . . ?
N1D N2D N3D Fe2 -171.1(6) . . . . ?
N1D C1D C2D C2F -62.1(13) 1_455 . . . ?
N2D N1D C4D C5D 3.5(12) . . . . ?
C1D N1D C4D C5D 175.4(11) 1_655 . . . ?
N2D N3D C5D C4D 1.0(12) . . . . ?
Fe2 N3D C5D C4D 172.8(7) . . . . ?
N1D C4D C5D N3D -2.7(12) . . . . ?
C5E N1E N2E N3E 1.0(11) . . . . ?
C1E N1E N2E N3E 169.5(9) . . . . ?
N1E N2E N3E C4E 0.2(10) . . . . ?
N1E N2E N3E Fe3 -173.6(6) . . . . ?
N2E N1E C1E C2E -91.4(11) . . . . ?
C5E N1E C1E C2E 75.4(13) . . . . ?
N1E C1E C2E C2B 65.9(11) . . . . ?
C1B C2B C2E C1E 80.9(8) . . . . ?
N2E N3E C4E C5E -1.3(11) . . . . ?
Fe3 N3E C4E C5E 172.1(7) . . . . ?
N2E N1E C5E C4E -1.7(11) . . . . ?
C1E N1E C5E C4E -169.3(10) . . . . ?
N3E C4E C5E N1E 1.8(11) . . . . ?
C4F N3F N2F N1F -0.4(3) . . . . ?
Fe3 N3F N2F N1F 176.9(3) . . . . ?
N3F N2F N1F C5F 0.5(8) . . . . ?
N3F N2F N1F C1F 178.4(8) . . . . ?
C5F N1F C1F C2F -151.7(14) . . . . ?
N2F N1F C1F C2F 30.9(17) . . . . ?
C1D C2D C2F C1F 179.1(8) . . . . ?
N1F C1F C2F C2D 60.9(17) . . . . ?
N2F N1F C5F C4F -0.4(11) . . . . ?
C1F N1F C5F C4F -178.0(10) . . . . ?
N1F C5F C4F N3F 0.2(10) . . . . ?
N2F N3F C4F C5F 0.2(5) . . . . ?
Fe3 N3F C4F C5F -176.9(5) . . . . ?
O3A S9A C9A F3A 160(3) . . . . ?
O2A S9A C9A F3A -76(3) . . . . ?
O1A S9A C9A F3A 42(3) . . . . ?
O3A S9A C9A F2A -57(2) . . . . ?
O2A S9A C9A F2A 66(2) . . . . ?
O1A S9A C9A F2A -175.4(19) . . . . ?
O3A S9A C9A F1A 57.8(15) . . . . ?
O2A S9A C9A F1A -178.6(13) . . . . ?
O1A S9A C9A F1A -60.3(16) . . . . ?
O1A S9B C9B F1A 65(2) . . . . ?
O4A S9B C9B F1A -54(2) . . . . ?
O2A S9B C9B F1A -172.3(17) . . . . ?
O1A S9B C9B F4A -65(2) . . . . ?
O4A S9B C9B F4A 175.5(17) . . . . ?
O2A S9B C9B F4A 58(2) . . . . ?
O1A S9B C9B F2A -175.8(15) . . . . ?
O4A S9B C9B F2A 64.6(17) . . . . ?
O2A S9B C9B F2A -53.3(18) . . . . ?
O3B S8C C98 F2B -126.4(16) . . . . ?
O1B S8C C98 F2B 10(2) . . . . ?
O2B S8C C98 F2B 122.7(17) . . . . ?
O3B S8C C98 F1B 27.5(18) . . . . ?
O1B S8C C98 F1B 164.3(13) . . . . ?
O2B S8C C98 F1B -83.5(15) . . . . ?
O3B S8C C98 F3B 125.7(12) . . . . ?
O1B S8C C98 F3B -97.4(12) . . . . ?
O2B S8C C98 F3B 14.8(12) . . . . ?
O4B S8D C98 F4B -133.0(18) . . . . ?
O1B S8D C98 F4B -16(2) . . . . ?
O5B S8D C98 F4B 104.1(18) . . . . ?
O4B S8D C98 F1B 64.4(16) . . . . ?
O1B S8D C98 F1B -179.1(13) . . . . ?
O5B S8D C98 F1B -58.6(16) . . . . ?
O4B S8D C98 F5B -24.3(12) . . . . ?
O1B S8D C98 F5B 92.2(11) . . . . ?
O5B S8D C98 F5B -147.3(11) . . . . ?
