#------------------------------------------------------------------------------
#$Date: 2021-12-07 02:01:54 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709031.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_7709031
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                   19.4504(3)
_cell_length_b                   19.4504(3)
_cell_length_c                   18.7290(4)
_cell_measurement_reflns_used    12581
_cell_measurement_temperature    14(1)
_cell_measurement_theta_max      33.5600
_cell_measurement_theta_min      2.3960
_cell_volume                     6136.24(19)
_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 0.960
_diffrn_measured_fraction_theta_max 0.799
_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  0.1207
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       32
_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            88268
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.154
_diffrn_reflns_theta_min         2.360
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98492
_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            colorless
_exptl_crystal_density_diffrn    1.511
_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         3.089
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 4189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.094(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     543
_refine_ls_number_reflns         17647
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.394
_refine_ls_shift/su_mean         0.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1690P)²+16.9659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2744
_refine_ls_wR_factor_ref         0.3440
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                10662
_reflns_number_total             17647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03578a2.cif
_cod_data_source_block           rb15_bbtr_triflat_3d_14K_LIESST
_cod_original_cell_volume        6136.3(2)
_cod_database_code               7709031
_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   0.926
_shelx_estimated_absorpt_t_max   0.973
_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
S9A S 0.3371(6) 0.3762(5) 0.3828(4) 0.051(3) Uani 0.277(7) 1 d DG U P A 1
O1A O 0.2947(9) 0.2979(5) 0.3517(8) 0.054(6) Uani 0.277(7) 1 d DG U P A 1
O2A O 0.4205(5) 0.4208(8) 0.3702(8) 0.065(6) Uiso 0.277(7) 1 d DG U P A 1
O3A O 0.3134(10) 0.3809(10) 0.4529(4) 0.039(5) Uani 0.277(7) 1 d DG U P A 1
C9A C 0.3008(7) 0.4321(7) 0.3339(6) 0.054(4) Uiso 0.277(7) 1 d DG U P A 1
F1A F 0.3133(11) 0.4303(11) 0.2651(6) 0.065(4) Uani 0.277(7) 1 d DG U P A 1
F3A F 0.2247(7) 0.4055(11) 0.3422(9) 0.065(4) Uani 0.277(7) 1 d DG U P A 1
F2A F 0.3395(11) 0.5091(6) 0.3523(10) 0.063(6) Uiso 0.277(7) 1 d DG U P A 1
S9B S 0.3170(3) 0.3725(2) 0.3393(3) 0.0667(19) Uani 0.562(7) 1 d G U P B 2
O5A O 0.3658(5) 0.3457(3) 0.3729(5) 0.084(5) Uiso 0.562(7) 1 d G U P B 2
O4A O 0.2351(3) 0.3329(3) 0.3585(5) 0.058(4) Uani 0.562(7) 1 d G U P B 2
O6A O 0.3327(6) 0.3895(4) 0.2660(3) 0.067(5) Uani 0.562(7) 1 d G U P B 2
C9B C 0.3532(3) 0.4711(2) 0.3762(3) 0.047(3) Uiso 0.562(7) 1 d G U P B 2
F4A F 0.3481(5) 0.4683(4) 0.4462(3) 0.046(3) Uiso 0.562(7) 1 d G U P B 2
F5A F 0.4274(3) 0.5215(3) 0.3602(5) 0.0341(17) Uani 0.562(7) 1 d G U P B 2
F6A F 0.3094(4) 0.5028(3) 0.3546(5) 0.045(2) Uiso 0.562(7) 1 d G U P B 2
S9C S 0.3686(9) 0.3715(8) 0.3584(12) 0.057(3) Uani 0.161(5) 1 d G U P C 3
O7A O 0.3409(17) 0.3353(13) 0.4266(14) 0.055(10) Uani 0.161(5) 1 d G U P C 3
O8A O 0.3346(16) 0.3210(11) 0.3000(15) 0.060(10) Uani 0.161(5) 1 d G U P C 3
O9A O 0.4529(9) 0.4259(12) 0.3532(18) 0.055(9) Uani 0.161(5) 1 d G U P C 3
C9C C 0.3282(10) 0.4377(9) 0.3502(11) 0.047 Uiso 0.161(5) 1 d G U P C 3
F7A F 0.2487(11) 0.3977(15) 0.3582(19) 0.054(8) Uiso 0.161(5) 1 d G U P C 3
F8A F 0.3567(18) 0.4948(12) 0.3959(13) 0.065(8) Uani 0.161(5) 1 d G U P C 3
F9A F 0.3429(15) 0.4720(13) 0.2864(11) 0.024(6) Uiso 0.161(5) 1 d G U P C 3
S8C S 0.2840(2) 0.3153(2) 0.8717(2) 0.0290(8) Uiso 0.537(6) 1 d D . P D 4
O1B O 0.2962(8) 0.3143(8) 0.9465(6) 0.041(2) Uiso 0.537(6) 1 d D . P D 4
O3B O 0.3467(8) 0.3330(8) 0.8218(7) 0.041(2) Uiso 0.537(6) 1 d D . P D 4
O2B O 0.2378(5) 0.3529(5) 0.8614(9) 0.0255(16) Uiso 0.537(6) 1 d D . P D 4
C89 C 0.2130(8) 0.2119(7) 0.8683(9) 0.037(3) Uiso 0.537(6) 1 d D . P D 4
F2B F 0.1428(7) 0.1888(7) 0.8370(6) 0.042(3) Uiso 0.537(6) 1 d D . P D 4
F1B F 0.2384(5) 0.1610(5) 0.8583(9) 0.0376(18) Uani 0.537(6) 1 d D U P D 4
F3B F 0.1976(6) 0.2040(6) 0.9402(5) 0.036(2) Uiso 0.537(6) 1 d D . P D 4
S8D S 0.2834(2) 0.3161(2) 0.8469(2) 0.029 Uiso 0.463(5) 1 d D . P D 5
O4B O 0.2965(10) 0.3110(10) 0.7710(7) 0.045(4) Uiso 0.463(5) 1 d D . P D 5
O5B O 0.3528(9) 0.3351(10) 0.8873(8) 0.043(3) Uiso 0.463(5) 1 d D . P D 5
O6B O 0.2441(8) 0.3593(9) 0.8555(17) 0.065(5) Uani 0.463(5) 1 d D . P D 5
C88 C 0.2140(8) 0.2128(8) 0.8507(9) 0.037 Uiso 0.463(5) 1 d D . P D 5
F5B F 0.1963(7) 0.2015(7) 0.7818(6) 0.035(2) Uani 0.463(5) 1 d D U P D 5
F4B F 0.1473(7) 0.1810(7) 0.8898(7) 0.039(3) Uiso 0.463(5) 1 d D . P D 5
F6B F 0.2465(6) 0.1674(5) 0.8620(13) 0.054(3) Uani 0.463(5) 1 d D . P D 5
Fe1 Fe 0.0000 0.0000 0.1103(2) 0.0183(3) Uani 1 3 d S T P . .
Fe2 Fe 0.6667 0.3333 0.1119(2) 0.0216(4) Uani 1 3 d S T P . .
Fe3 Fe 0.3333 0.6667 0.1092(3) 0.0211(5) Uani 1 3 d S T P . .
N2A N 0.1765(3) 0.0912(4) 0.1619(4) 0.0258(13) Uani 1 1 d . . . . .
N3A N 0.1017(4) 0.0763(4) 0.1773(4) 0.0262(13) Uani 1 1 d . . . . .
N1A N 0.2244(4) 0.1474(5) 0.2065(5) 0.0338(17) Uani 1 1 d D . . . .
C1A C 0.3105(5) 0.1779(5) 0.1979(6) 0.033(2) Uani 1 1 d D . . . .
H1A1 H 0.3190 0.1365 0.1759 0.040 Uiso 1 1 calc R U . . .
H1A2 H 0.3364 0.1909 0.2454 0.040 Uiso 1 1 calc R U . . .
C2A C 0.3474(5) 0.2507(7) 0.1518(7) 0.049(3) Uani 1 1 d D . . . .
H2A1 H 0.4057 0.2740 0.1527 0.059 Uiso 1 1 calc R U . . .
H2A2 H 0.3352 0.2902 0.1725 0.059 Uiso 1 1 calc R U . . .
C4A C 0.1060(6) 0.1279(6) 0.2257(5) 0.0354(14) Uani 1 1 d . . . . .
H4A H 0.0625 0.1323 0.2430 0.042 Uiso 1 1 calc R U . . .
C5A C 0.1836(6) 0.1741(6) 0.2466(5) 0.0354(14) Uani 1 1 d . . . . .
H5A H 0.2044 0.2154 0.2812 0.042 Uiso 1 1 calc R U . . .
N1B N 0.0768(5) 0.2230(4) 0.0138(4) 0.0299(16) Uani 1 1 d . . . . .
N2B N 0.0838(4) 0.1706(3) 0.0564(4) 0.0282(14) Uani 1 1 d . . . . .
N3B N 0.0265(4) 0.1020(4) 0.0433(4) 0.0241(13) Uani 1 1 d . . . . .
C1B C 0.1301(7) 0.3080(6) 0.0180(8) 0.047(2) Uani 1 1 d . . . . .
H1B1 H 0.1393 0.3312 -0.0304 0.057 Uiso 1 1 calc R U . . .
H1B2 H 0.1819 0.3188 0.0376 0.057 Uiso 1 1 calc R U . . .
C2B C 0.0947(7) 0.3477(6) 0.06670(17) 0.047(2) Uani 1 1 d D . . . .
H2B1 H 0.1306 0.4060 0.0652 0.057 Uiso 1 1 calc R U . . .
H2B2 H 0.0431 0.3364 0.0465 0.057 Uiso 1 1 calc R U . . .
C4B C -0.0202(6) 0.1069(5) -0.0092(5) 0.035(2) Uani 1 1 d . . . . .
H4B H -0.0657 0.0635 -0.0301 0.042 Uiso 1 1 calc R U . . .
C5B C 0.0109(7) 0.1861(5) -0.0261(5) 0.034(2) Uani 1 1 d . . . . .
H5B H -0.0096 0.2091 -0.0585 0.041 Uiso 1 1 calc R U . . .
N1C N 0.4406(5) 0.2505(5) 0.0184(5) 0.040(2) Uani 1 1 d . . . . .
N2C N 0.4954(5) 0.2449(4) 0.0601(5) 0.040(2) Uani 1 1 d . . . . .
N3C N 0.5630(4) 0.3013(4) 0.0445(4) 0.0267(14) Uani 1 1 d . . . . .
C1C C 0.3547(6) 0.1972(6) 0.0275(7) 0.063(5) Uani 1 1 d D . . . .
H1C1 H 0.3452 0.1475 0.0508 0.076 Uiso 1 1 calc R U . . .
H1C2 H 0.3288 0.1834 -0.0199 0.076 Uiso 1 1 calc R U . . .
C2C C 0.3185(7) 0.2352(8) 0.0719(7) 0.063(4) Uani 1 1 d D . . . .
H2C1 H 0.2601 0.2006 0.0713 0.076 Uiso 1 1 calc R U . . .
H2C2 H 0.3312 0.2864 0.0498 0.076 Uiso 1 1 calc R U . . .
C4C C 0.5550(6) 0.3465(6) -0.0082(5) 0.0329(19) Uani 1 1 d . . . . .
H4C H 0.5971 0.3932 -0.0289 0.040 Uiso 1 1 calc R U . . .
C5C C 0.4776(6) 0.3134(6) -0.0253(5) 0.0323(19) Uani 1 1 d . . . . .
H5C H 0.4544 0.3307 -0.0604 0.039 Uiso 1 1 calc R U . . .
N2D N 0.8401(5) 0.4339(5) 0.1663(5) 0.0376(19) Uani 1 1 d . . . . .
N3D N 0.7698(5) 0.3645(5) 0.1782(5) 0.0317(16) Uani 1 1 d . . . . .
N1D N 0.8922(5) 0.4314(6) 0.2067(6) 0.044(2) Uani 1 1 d . . . . .
C1D C -0.0282(8) 0.5026(8) 0.2009(5) 0.0497(18) Uani 1 1 d D U . . .
H1D1 H 0.0110 0.4904 0.2225 0.060 Uiso 1 1 calc R U . . .
H1D2 H -0.0276 0.5458 0.2293 0.060 Uiso 1 1 calc R U . . .
C2D C -0.0018(8) 0.5323(7) 0.1263(5) 0.0497(18) Uani 1 1 d D U . . .
H2D1 H 0.0521 0.5796 0.1284 0.060 Uiso 1 1 calc R U . . .
H2D2 H -0.0379 0.5493 0.1061 0.060 Uiso 1 1 calc R U . . .
C4D C 0.8665(8) 0.3634(8) 0.2420(7) 0.055(2) Uani 1 1 d . . . . .
H4D H 0.8956 0.3469 0.2712 0.066 Uiso 1 1 calc R U . . .
C5D C 0.7837(8) 0.3215(9) 0.2245(7) 0.055(2) Uani 1 1 d . . . . .
H5D H 0.7453 0.2713 0.2430 0.066 Uiso 1 1 calc R U . . .
N1E N 0.1922(6) 0.4403(4) 0.2009(5) 0.0381(19) Uani 1 1 d D . . . .
N2E N 0.2485(4) 0.4889(4) 0.1586(5) 0.0312(15) Uani 1 1 d . . . . .
N3E N 0.2609(5) 0.5626(4) 0.1775(5) 0.0317(15) Uani 1 1 d . . . . .
C1E C 0.1552(6) 0.3526(4) 0.1891(6) 0.048(3) Uani 1 1 d D U . . .
H1E1 H 0.1408 0.3250 0.2358 0.057 Uiso 1 1 calc R U . . .
H1E2 H 0.1942 0.3413 0.1658 0.057 Uiso 1 1 calc R U . . .
C2E C 0.0824(5) 0.3216(5) 0.14326(16) 0.043(2) Uani 1 1 d D U . . .
H2E1 H 0.0550 0.2628 0.1442 0.052 Uiso 1 1 calc R U . . .
H2E2 H 0.0462 0.3375 0.1653 0.052 Uiso 1 1 calc R U . . .
C4E C 0.2132(6) 0.5549(5) 0.2298(6) 0.0338(19) Uani 1 1 d . . . . .
H4E H 0.2110 0.5969 0.2535 0.041 Uiso 1 1 calc R U . . .
C5E C 0.1659(7) 0.4742(6) 0.2448(6) 0.043(2) Uani 1 1 d . . . . .
H5E H 0.1244 0.4496 0.2790 0.051 Uiso 1 1 calc R U . . .
N2F N 0.1692(4) 0.5697(4) 0.0490(4) 0.0278(15) Uani 1 1 d . . . . .
N3F N 0.2312(4) 0.6356(4) 0.0423(4) 0.0266(13) Uani 1 1 d . . . . .
N1F N 0.1152 0.5742(5) 0.0088(6) 0.058(3) Uani 1 1 d D . . . .
C1F C 0.0323(4) 0.5049(6) 0.0051(7) 0.057(2) Uani 1 1 d D U . . .
H1F1 H -0.0025 0.5219 -0.0180 0.068 Uiso 1 1 calc R U . . .
H1F2 H 0.0320 0.4628 -0.0249 0.068 Uiso 1 1 calc R U . . .
C2F C 0.0000(6) 0.4717(5) 0.0768(6) 0.057(2) Uani 1 1 d D U . . .
H2F1 H 0.0330 0.4516 0.0985 0.068 Uiso 1 1 calc R U . . .
H2F2 H -0.0545 0.4262 0.0714 0.068 Uiso 1 1 calc R U . . .
C4F C 0.2175(8) 0.6854(7) -0.0008(8) 0.055(2) Uani 1 1 d . . . . .
H4F H 0.2549 0.7389 -0.0126 0.066 Uiso 1 1 calc R U . . .
C5F C 0.1442(8) 0.6457(7) -0.0224(8) 0.055(2) Uani 1 1 d . . . . .
H5F H 0.1173 0.6633 -0.0532 0.066 Uiso 1 1 calc R U . . .
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
O3A S9A O2A 115.1 . . ?
O3A S9A O1A 114.3 . . ?
O2A S9A O1A 116.9 . . ?
O3A S9A C9A 101.1 . . ?
O2A S9A C9A 102.5 . . ?
O1A S9A C9A 103.9 . . ?
F3A C9A F1A 107.0 . . ?
F3A C9A F2A 107.5 . . ?
F1A C9A F2A 105.8 . . ?
F3A C9A S9A 113.9 . . ?
F1A C9A S9A 110.3 . . ?
F2A C9A S9A 111.8 . . ?
O6A S9B O4A 115.1 . . ?
O6A S9B O5A 114.0 . . ?
O4A S9B O5A 117.0 . . ?
O6A S9B C9B 101.5 . . ?
O4A S9B C9B 102.4 . . ?
O5A S9B C9B 103.8 . . ?
F5A C9B F4A 106.9 . . ?
F5A C9B F6A 107.7 . . ?
F4A C9B F6A 105.5 . . ?
F5A C9B S9B 113.8 . . ?
F4A C9B S9B 110.7 . . ?
F6A C9B S9B 111.8 . . ?
O8A S9C O7A 115.2 . . ?
O8A S9C O9A 115.3 . . ?
O7A S9C O9A 115.6 . . ?
O8A S9C C9C 102.2 . . ?
O7A S9C C9C 103.6 . . ?
O9A S9C C9C 102.1 . . ?
F8A C9C F9A 105.9 . . ?
F8A C9C F7A 107.3 . . ?
F9A C9C F7A 106.6 . . ?
F8A C9C S9C 113.8 . . ?
F9A C9C S9C 111.8 . . ?
F7A C9C S9C 111.1 . . ?
O1B S8C O2B 107.0(9) . . ?
O1B S8C O3B 121.1(8) . . ?
O2B S8C O3B 117.8(9) . . ?
O1B S8C C89 93.5(8) . . ?
O2B S8C C89 104.0(6) . . ?
O3B S8C C89 109.4(8) . . ?
F1B C89 F2B 112.7(12) . . ?
F1B C89 F3B 101.3(13) . . ?
F2B C89 F3B 105.3(12) . . ?
F1B C89 S8C 118.7(9) . . ?
F2B C89 S8C 118.7(10) . . ?
F3B C89 S8C 95.4(9) . . ?
O6B S8D O5B 120.9(12) . . ?
O6B S8D O4B 108.7(14) . . ?
O5B S8D O4B 111.1(9) . . ?
O6B S8D C88 109.9(8) . . ?
O5B S8D C88 110.9(9) . . ?
O4B S8D C88 91.3(9) . . ?
F5B C88 F6B 102.4(15) . . ?
F5B C88 F4B 110.1(13) . . ?
F6B C88 F4B 106.1(13) . . ?
F5B C88 S8D 97.8(10) . . ?
F6B C88 S8D 114.3(10) . . ?
F4B C88 S8D 123.8(11) . . ?
N3B Fe1 N3B 90.2(3) 3 5 ?
N3B Fe1 N3B 90.2(3) 3 . ?
N3B Fe1 N3B 90.2(3) 5 . ?
N3B Fe1 N3A 89.47(19) 3 3 ?
N3B Fe1 N3A 179.5(2) 5 3 ?
N3B Fe1 N3A 90.2(2) . 3 ?
N3B Fe1 N3A 179.50(19) 3 . ?
N3B Fe1 N3A 90.2(2) 5 . ?
N3B Fe1 N3A 89.47(19) . . ?
N3A Fe1 N3A 90.1(3) 3 . ?
N3B Fe1 N3A 90.2(2) 3 5 ?
N3B Fe1 N3A 89.47(19) 5 5 ?
N3B Fe1 N3A 179.50(19) . 5 ?
N3A Fe1 N3A 90.1(3) 3 5 ?
N3A Fe1 N3A 90.1(3) . 5 ?
N3D Fe2 N3D 90.5(3) 5_665 . ?
N3D Fe2 N3D 90.5(3) 5_665 3_655 ?
N3D Fe2 N3D 90.5(3) . 3_655 ?
N3D Fe2 N3C 89.5(2) 5_665 . ?
N3D Fe2 N3C 179.5(2) . . ?
N3D Fe2 N3C 89.9(2) 3_655 . ?
N3D Fe2 N3C 89.9(2) 5_665 3_655 ?
N3D Fe2 N3C 89.5(2) . 3_655 ?
N3D Fe2 N3C 179.5(2) 3_655 3_655 ?
N3C Fe2 N3C 90.1(3) . 3_655 ?
N3D Fe2 N3C 179.5(2) 5_665 5_665 ?
N3D Fe2 N3C 89.9(2) . 5_665 ?
N3D Fe2 N3C 89.5(2) 3_655 5_665 ?
N3C Fe2 N3C 90.1(3) . 5_665 ?
N3C Fe2 N3C 90.1(3) 3_655 5_665 ?
N3F Fe3 N3F 89.8(3) . 5_565 ?
N3F Fe3 N3F 89.8(3) . 3_665 ?
N3F Fe3 N3F 89.8(3) 5_565 3_665 ?
N3F Fe3 N3E 90.2(2) . . ?
N3F Fe3 N3E 180.0(3) 5_565 . ?
N3F Fe3 N3E 90.2(2) 3_665 . ?
N3F Fe3 N3E 90.2(2) . 5_565 ?
N3F Fe3 N3E 90.2(2) 5_565 5_565 ?
N3F Fe3 N3E 180.0(3) 3_665 5_565 ?
N3E Fe3 N3E 89.8(3) . 5_565 ?
N3F Fe3 N3E 180.0(3) . 3_665 ?
N3F Fe3 N3E 90.2(2) 5_565 3_665 ?
N3F Fe3 N3E 90.2(2) 3_665 3_665 ?
N3E Fe3 N3E 89.8(3) . 3_665 ?
N3E Fe3 N3E 89.8(3) 5_565 3_665 ?
N1A N2A N3A 106.1(7) . . ?
C4A N3A N2A 109.1(7) . . ?
C4A N3A Fe1 127.0(7) . . ?
N2A N3A Fe1 122.0(6) . . ?
N2A N1A C5A 111.0(7) . . ?
N2A N1A C1A 116.9(8) . . ?
C5A N1A C1A 131.4(8) . . ?
N1A C1A C2A 110.6(7) . . ?
N1A C1A H1A1 109.5 . . ?
C2A C1A H1A1 109.5 . . ?
N1A C1A H1A2 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 108.1 . . ?
C1A C2A C2C 114.2(9) . . ?
C1A C2A H2A1 108.7 . . ?
C2C C2A H2A1 108.8 . . ?
C1A C2A H2A2 108.7 . . ?
C2C C2A H2A2 108.6 . . ?
H2A1 C2A H2A2 107.6 . . ?
N3A C4A C5A 108.9(10) . . ?
N3A C4A H4A 125.5 . . ?
C5A C4A H4A 125.5 . . ?
N1A C5A C4A 104.5(8) . . ?
N1A C5A H5A 127.7 . . ?
C4A C5A H5A 127.7 . . ?
C5B N1B N2B 110.8(7) . . ?
C5B N1B C1B 126.1(9) . . ?
N2B N1B C1B 122.8(9) . . ?
N3B N2B N1B 108.2(8) . . ?
N2B N3B C4B 109.3(7) . . ?
N2B N3B Fe1 122.1(6) . . ?
C4B N3B Fe1 127.7(6) . . ?
N1B C1B C2B 110.8(8) . . ?
N1B C1B H1B1 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
N1B C1B H1B2 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 108.1 . . ?
C2E C2B C1B 115.2(7) . . ?
C2E C2B H2B1 108.5 . . ?
C1B C2B H2B1 108.5 . . ?
C2E C2B H2B2 108.5 . . ?
C1B C2B H2B2 108.5 . . ?
H2B1 C2B H2B2 107.5 . . ?
N3B C4B C5B 107.8(8) . . ?
N3B C4B H4B 126.1 . . ?
C5B C4B H4B 126.1 . . ?
N1B C5B C4B 103.7(8) . . ?
N1B C5B H5B 128.1 . . ?
C4B C5B H5B 128.1 . . ?
C5C N1C N2C 109.7(8) . . ?
C5C N1C C1C 127.9(9) . . ?
N2C N1C C1C 122.2(9) . . ?
N3C N2C N1C 108.3(8) . . ?
N2C N3C C4C 108.8(7) . . ?
N2C N3C Fe2 121.8(6) . . ?
C4C N3C Fe2 127.7(6) . . ?
N1C C1C C2C 111.4(9) . . ?
N1C C1C H1C1 109.3 . . ?
C2C C1C H1C1 109.4 . . ?
N1C C1C H1C2 109.4 . . ?
C2C C1C H1C2 109.3 . . ?
H1C1 C1C H1C2 108.0 . . ?
C1C C2C C2A 114.3(8) . . ?
C1C C2C H2C1 108.7 . . ?
C2A C2C H2C1 108.7 . . ?
C1C C2C H2C2 108.7 . . ?
C2A C2C H2C2 108.7 . . ?
H2C1 C2C H2C2 107.6 . . ?
C5C C4C N3C 108.7(9) . . ?
C5C C4C H4C 125.6 . . ?
N3C C4C H4C 125.7 . . ?
N1C C5C C4C 104.5(8) . . ?
N1C C5C H5C 127.7 . . ?
C4C C5C H5C 127.8 . . ?
N1D N2D N3D 106.4(9) . . ?
C5D N3D N2D 108.0(9) . . ?
C5D N3D Fe2 130.6(8) . . ?
N2D N3D Fe2 120.4(7) . . ?
N2D N1D C4D 114.8(9) . . ?
N2D N1D C1D 113.4(10) . 1_655 ?
C4D N1D C1D 131.6(10) . 1_655 ?
N1D C1D C2D 115.2(11) 1_455 . ?
N1D C1D H1D1 108.5 1_455 . ?
C2D C1D H1D1 108.5 . . ?
N1D C1D H1D2 108.5 1_455 . ?
C2D C1D H1D2 108.5 . . ?
H1D1 C1D H1D2 107.5 . . ?
C1D C2D C2F 114.0(8) . . ?
C1D C2D H2D1 108.7 . . ?
C2F C2D H2D1 108.7 . . ?
C1D C2D H2D2 108.7 . . ?
C2F C2D H2D2 108.7 . . ?
H2D1 C2D H2D2 107.6 . . ?
N1D C4D C5D 102.0(10) . . ?
N1D C4D H4D 129.0 . . ?
C5D C4D H4D 129.0 . . ?
N3D C5D C4D 108.5(12) . . ?
N3D C5D H5D 125.7 . . ?
C4D C5D H5D 125.7 . . ?
N2E N1E C5E 114.7(7) . . ?
N2E N1E C1E 119.3(8) . . ?
C5E N1E C1E 125.4(9) . . ?
N1E N2E N3E 104.3(7) . . ?
C4E N3E N2E 109.2(8) . . ?
C4E N3E Fe3 129.1(6) . . ?
N2E N3E Fe3 120.4(6) . . ?
N1E C1E C2E 111.2(8) . . ?
N1E C1E H1E1 109.4 . . ?
C2E C1E H1E1 109.4 . . ?
N1E C1E H1E2 109.4 . . ?
C2E C1E H1E2 109.4 . . ?
H1E1 C1E H1E2 108.0 . . ?
C2B C2E C1E 116.9(7) . . ?
C2B C2E H2E1 108.1 . . ?
C1E C2E H2E1 108.1 . . ?
C2B C2E H2E2 108.1 . . ?
C1E C2E H2E2 108.1 . . ?
H2E1 C2E H2E2 107.3 . . ?
N3E C4E C5E 108.1(9) . . ?
N3E C4E H4E 125.9 . . ?
C5E C4E H4E 125.9 . . ?
N1E C5E C4E 103.6(9) . . ?
N1E C5E H5E 128.2 . . ?
C4E C5E H5E 128.2 . . ?
N3F N2F N1F 105.3(7) . . ?
N2F N3F C4F 110.5(8) . . ?
N2F N3F Fe3 120.5(6) . . ?
C4F N3F Fe3 127.8(7) . . ?
N2F N1F C5F 112.1(6) . . ?
N2F N1F C1F 119.8(9) . . ?
C5F N1F C1F 128.0(9) . . ?
C2F C1F N1F 112.3(8) . . ?
C2F C1F H1F1 109.2 . . ?
N1F C1F H1F1 109.2 . . ?
C2F C1F H1F2 109.2 . . ?
N1F C1F H1F2 109.2 . . ?
H1F1 C1F H1F2 107.9 . . ?
C1F C2F C2D 112.6(8) . . ?
C1F C2F H2F1 109.1 . . ?
C2D C2F H2F1 109.1 . . ?
C1F C2F H2F2 109.1 . . ?
C2D C2F H2F2 109.1 . . ?
H2F1 C2F H2F2 107.8 . . ?
C5F C4F N3F 107.6(11) . . ?
C5F C4F H4F 126.2 . . ?
N3F C4F H4F 126.2 . . ?
C4F C5F N1F 104.3(9) . . ?
C4F C5F H5F 127.8 . . ?
N1F C5F H5F 127.8 . . ?
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
S9A O3A 1.4102 . ?
S9A O2A 1.4251 . ?
S9A O1A 1.4417 . ?
S9A C9A 1.8118 . ?
C9A F3A 1.3106 . ?
C9A F1A 1.3145 . ?
C9A F2A 1.3427 . ?
S9B O6A 1.4095 . ?
S9B O4A 1.4255 . ?
S9B O5A 1.4375 . ?
S9B C9B 1.8159 . ?
C9B F5A 1.3104 . ?
C9B F4A 1.3145 . ?
C9B F6A 1.3405 . ?
S9C O8A 1.3962 . ?
S9C O7A 1.4283 . ?
S9C O9A 1.4434 . ?
S9C C9C 1.8195 . ?
C9C F8A 1.2881 . ?
C9C F9A 1.3270 . ?
C9C F7A 1.3479 . ?
S8C O1B 1.423(13) . ?
S8C O2B 1.427(9) . ?
S8C O3B 1.435(13) . ?
S8C C89 1.782(12) . ?
C89 F1B 1.325(14) . ?
C89 F2B 1.340(15) . ?
C89 F3B 1.372(17) . ?
S8D O6B 1.398(13) . ?
S8D O5B 1.426(14) . ?
S8D O4B 1.456(14) . ?
S8D C88 1.776(13) . ?
C88 F5B 1.325(18) . ?
C88 F6B 1.334(16) . ?
C88 F4B 1.342(16) . ?
Fe1 N3B 2.180(7) 3 ?
Fe1 N3B 2.180(7) 5 ?
Fe1 N3B 2.180(7) . ?
Fe1 N3A 2.181(7) 3 ?
Fe1 N3A 2.181(7) . ?
Fe1 N3A 2.181(7) 5 ?
Fe2 N3D 2.172(8) 5_665 ?
Fe2 N3D 2.172(8) . ?
Fe2 N3D 2.172(8) 3_655 ?
Fe2 N3C 2.190(7) . ?
Fe2 N3C 2.190(7) 3_655 ?
Fe2 N3C 2.190(7) 5_665 ?
Fe3 N3F 2.164(7) . ?
Fe3 N3F 2.165(7) 5_565 ?
Fe3 N3F 2.165(7) 3_665 ?
Fe3 N3E 2.206(8) . ?
Fe3 N3E 2.206(8) 5_565 ?
Fe3 N3E 2.206(8) 3_665 ?
N2A N1A 1.319(11) . ?
N2A N3A 1.365(9) . ?
N3A C4A 1.323(12) . ?
N1A C5A 1.371(14) . ?
N1A C1A 1.480(11) . ?
C1A C2A 1.499(12) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C2C 1.573(14) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C4A C5A 1.372(14) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N1B C5B 1.340(14) . ?
N1B N2B 1.354(10) . ?
N1B C1B 1.449(13) . ?
N2B N3B 1.263(10) . ?
N3B C4B 1.373(12) . ?
C1B C2B 1.560(15) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C2E 1.5003(14) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4B C5B 1.382(12) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C5C 1.343(13) . ?
N1C N2C 1.369(11) . ?
N1C C1C 1.472(13) . ?
N2C N3C 1.254(10) . ?
N3C C4C 1.380(12) . ?
C1C C2C 1.5002(14) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C4C C5C 1.348(13) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
N2D N1D 1.284(12) . ?
N2D N3D 1.378(11) . ?
N3D C5D 1.323(15) . ?
N1D C4D 1.333(17) . ?
N1D C1D 1.478(15) 1_655 ?
C1D N1D 1.478(15) 1_455 ?
C1D C2D 1.5000(14) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C2F 1.514(10) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C4D C5D 1.432(17) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
N1E N2E 1.298(10) . ?
N1E C5E 1.307(14) . ?
N1E C1E 1.4996(14) . ?
N2E N3E 1.374(10) . ?
N3E C4E 1.306(13) . ?
C1E C2E 1.5003(14) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C4E C5E 1.395(13) . ?
C4E H4E 0.9500 . ?
C5E H5E 0.9500 . ?
N2F N3F 1.252(10) . ?
N2F N1F 1.329(10) . ?
N3F C4F 1.385(13) . ?
N1F C5F 1.346(15) . ?
N1F C1F 1.5000(14) . ?
C1F C2F 1.487(14) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C4F C5F 1.300(17) . ?
C4F H4F 0.9500 . ?
C5F H5F 0.9500 . ?
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
O3A S9A C9A F3A -55.8 . . . . ?
O2A S9A C9A F3A -174.9 . . . . ?
O1A S9A C9A F3A 63.0 . . . . ?
O3A S9A C9A F1A -176.1 . . . . ?
O2A S9A C9A F1A 64.8 . . . . ?
O1A S9A C9A F1A -57.4 . . . . ?
O3A S9A C9A F2A 66.4 . . . . ?
O2A S9A C9A F2A -52.7 . . . . ?
O1A S9A C9A F2A -174.8 . . . . ?
O6A S9B C9B F5A -55.7 . . . . ?
O4A S9B C9B F5A -174.8 . . . . ?
O5A S9B C9B F5A 62.9 . . . . ?
O6A S9B C9B F4A -176.1 . . . . ?
O4A S9B C9B F4A 64.7 . . . . ?
O5A S9B C9B F4A -57.6 . . . . ?
O6A S9B C9B F6A 66.6 . . . . ?
O4A S9B C9B F6A -52.6 . . . . ?
O5A S9B C9B F6A -174.9 . . . . ?
O8A S9C C9C F8A -174.7 . . . . ?
O7A S9C C9C F8A 65.3 . . . . ?
O9A S9C C9C F8A -55.1 . . . . ?
O8A S9C C9C F9A -54.8 . . . . ?
O7A S9C C9C F9A -174.8 . . . . ?
O9A S9C C9C F9A 64.8 . . . . ?
O8A S9C C9C F7A 64.1 . . . . ?
O7A S9C C9C F7A -55.9 . . . . ?
O9A S9C C9C F7A -176.3 . . . . ?
O1B S8C C89 F1B -88.1(15) . . . . ?
O2B S8C C89 F1B 163.4(14) . . . . ?
O3B S8C C89 F1B 36.7(17) . . . . ?
O1B S8C C89 F2B 128.6(13) . . . . ?
O2B S8C C89 F2B 20.1(15) . . . . ?
O3B S8C C89 F2B -106.6(13) . . . . ?
O1B S8C C89 F3B 17.9(10) . . . . ?
O2B S8C C89 F3B -90.6(11) . . . . ?
O3B S8C C89 F3B 142.7(9) . . . . ?
O6B S8D C88 F5B 89.5(17) . . . . ?
O5B S8D C88 F5B -134.2(11) . . . . ?
O4B S8D C88 F5B -20.9(11) . . . . ?
O6B S8D C88 F6B -163(2) . . . . ?
O5B S8D C88 F6B -26.7(18) . . . . ?
O4B S8D C88 F6B 86.5(17) . . . . ?
O6B S8D C88 F4B -31(2) . . . . ?
O5B S8D C88 F4B 105.2(15) . . . . ?
O4B S8D C88 F4B -141.6(15) . . . . ?
N1A N2A N3A C4A 5.7(10) . . . . ?
N1A N2A N3A Fe1 171.3(5) . . . . ?
N3A N2A N1A C5A -5.0(10) . . . . ?
N3A N2A N1A C1A -176.5(7) . . . . ?
N2A N1A C1A C2A 94.4(11) . . . . ?
C5A N1A C1A C2A -75.0(15) . . . . ?
N1A C1A C2A C2C -66.4(12) . . . . ?
N2A N3A C4A C5A -4.3(11) . . . . ?
Fe1 N3A C4A C5A -169.0(7) . . . . ?
N2A N1A C5A C4A 2.4(11) . . . . ?
C1A N1A C5A C4A 172.4(9) . . . . ?
N3A C4A C5A N1A 1.2(11) . . . . ?
C5B N1B N2B N3B 2.1(9) . . . . ?
C1B N1B N2B N3B 176.1(8) . . . . ?
N1B N2B N3B C4B 0.5(9) . . . . ?
N1B N2B N3B Fe1 -169.5(5) . . . . ?
C5B N1B C1B C2B 77.9(13) . . . . ?
N2B N1B C1B C2B -95.2(10) . . . . ?
N1B C1B C2B C2E 62.7(13) . . . . ?
N2B N3B C4B C5B -2.7(11) . . . . ?
Fe1 N3B C4B C5B 166.5(6) . . . . ?
N2B N1B C5B C4B -3.6(10) . . . . ?
C1B N1B C5B C4B -177.4(9) . . . . ?
N3B C4B C5B N1B 3.8(11) . . . . ?
C5C N1C N2C N3C 0.7(13) . . . . ?
C1C N1C N2C N3C -174.7(10) . . . . ?
N1C N2C N3C C4C 0.2(12) . . . . ?
N1C N2C N3C Fe2 166.4(6) . . . . ?
C5C N1C C1C C2C -76.9(15) . . . . ?
N2C N1C C1C C2C 97.5(12) . . . . ?
N1C C1C C2C C2A -66.0(12) . . . . ?
C1A C2A C2C C1C -76.5(9) . . . . ?
N2C N3C C4C C5C -1.1(12) . . . . ?
Fe2 N3C C4C C5C -166.2(7) . . . . ?
N2C N1C C5C C4C -1.3(12) . . . . ?
C1C N1C C5C C4C 173.7(11) . . . . ?
N3C C4C C5C N1C 1.5(12) . . . . ?
N1D N2D N3D C5D -2.1(13) . . . . ?
N1D N2D N3D Fe2 -171.9(7) . . . . ?
N3D N2D N1D C4D 5.4(14) . . . . ?
N3D N2D N1D C1D -179.5(9) . . . 1_655 ?
N1D C1D C2D C2F -58.1(15) 1_455 . . . ?
N2D N1D C4D C5D -6.0(16) . . . . ?
C1D N1D C4D C5D 179.9(13) 1_655 . . . ?
N2D N3D C5D C4D -1.5(15) . . . . ?
Fe2 N3D C5D C4D 166.9(9) . . . . ?
N1D C4D C5D N3D 4.3(16) . . . . ?
C5E N1E N2E N3E 0.7(13) . . . . ?
C1E N1E N2E N3E 172.0(8) . . . . ?
N1E N2E N3E C4E 0.8(11) . . . . ?
N1E N2E N3E Fe3 -167.6(7) . . . . ?
N2E N1E C1E C2E -93.5(11) . . . . ?
C5E N1E C1E C2E 76.8(14) . . . . ?
C1B C2B C2E C1E 74.2(9) . . . . ?
N1E C1E C2E C2B 67.8(11) . . . . ?
N2E N3E C4E C5E -1.9(12) . . . . ?
Fe3 N3E C4E C5E 165.2(8) . . . . ?
N2E N1E C5E C4E -1.8(14) . . . . ?
C1E N1E C5E C4E -172.5(10) . . . . ?
N3E C4E C5E N1E 2.2(12) . . . . ?
N1F N2F N3F C4F 2.2(12) . . . . ?
N1F N2F N3F Fe3 170.9(7) . . . . ?
N3F N2F N1F C5F -1.5(14) . . . . ?
N3F N2F N1F C1F -179.2(10) . . . . ?
N2F N1F C1F C2F 46.5(16) . . . . ?
C5F N1F C1F C2F -130.7(15) . . . . ?
N1F C1F C2F C2D 58.9(15) . . . . ?
C1D C2D C2F C1F -175.6(8) . . . . ?
N2F N3F C4F C5F -2.1(16) . . . . ?
Fe3 N3F C4F C5F -169.8(9) . . . . ?
N3F C4F C5F N1F 1.0(17) . . . . ?
N2F N1F C5F C4F 0.3(17) . . . . ?
C1F N1F C5F C4F 177.6(13) . . . . ?
