#------------------------------------------------------------------------------
#$Date: 2021-12-07 02:01:54 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709033.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_7709033
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      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_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            9
_cell_length_a                   19.0003(2)
_cell_length_b                   19.0003(2)
_cell_length_c                   28.6098(5)
_cell_measurement_reflns_used    13170
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      34.6299
_cell_measurement_theta_min      3.0205
_cell_volume                     8944.7(2)
_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 16.0328
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Xcalibur diffractometer (Oxford Diffraction) with Sapphire3 detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.027
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99426
_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    1.555
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             4302
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0231
_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)+(0.0264P)²+8.5351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3944
_reflns_number_total             4060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03578a2.cif
_cod_data_source_block           rb13_rb205c_3a_16_100K
_cod_original_cell_volume        8944.7(3)
_cod_database_code               7709033
_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   0.889
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2014/6
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.3333 0.6667 0.50746(2) 0.01134(9) Uani 1 3 d S T P . .
Fe1 Fe 1.0000 1.0000 0.5000 0.00940(11) Uani 1 6 d S T P . .
N1 N 0.55128(8) 0.75297(8) 0.44378(5) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.50162(7) 0.75492(9) 0.47599(4) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.42844(8) 0.69275(8) 0.46711(5) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.63935(9) 0.80853(10) 0.44749(6) 0.0202(4) Uani 1 1 d . . . . .
H1A H 0.6499 0.8589 0.4638 0.024 Uiso 1 1 calc R U . . .
H1B H 0.6633 0.8235 0.4158 0.024 Uiso 1 1 calc R U . . .
C2 C 0.67913(10) 0.76820(11) 0.47447(6) 0.0222(4) Uani 1 1 d . . . . .
H2A H 0.6654 0.7164 0.4588 0.027 Uiso 1 1 calc R U . . .
H2B H 0.7389 0.8039 0.4729 0.027 Uiso 1 1 calc R U . . .
C4 C 0.43304(10) 0.65217(10) 0.42905(6) 0.0181(3) Uani 1 1 d . . . . .
H4 H 0.3890 0.6052 0.4154 0.022 Uiso 1 1 calc R U . . .
C5 C 0.51148(10) 0.69044(11) 0.41398(6) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.5333 0.6762 0.3882 0.022 Uiso 1 1 calc R U . . .
N11 N 0.41590(9) 0.53016(9) 0.56744(5) 0.0209(3) Uani 1 1 d . . . . .
N12 N 0.42151(10) 0.58782(10) 0.53867(5) 0.0187(3) Uani 1 1 d . . . . .
N13 N 0.35790(8) 0.59630(8) 0.54734(5) 0.0164(3) Uani 1 1 d . . . . .
C11 C 0.47760(13) 0.50489(13) 0.56642(6) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.4503 0.4457 0.5723 0.034 Uiso 0.373(4) 1 calc R U P A 1
H11B H 0.5164 0.5324 0.5923 0.034 Uiso 0.373(4) 1 calc R U P A 1
H11C H 0.4657 0.4641 0.5912 0.034 Uiso 0.627(4) 1 calc R U P A 2
H11D H 0.5319 0.5524 0.5727 0.034 Uiso 0.627(4) 1 calc R U P A 2
C12A C 0.5258(3) 0.5232(3) 0.52052(19) 0.0235(5) Uani 0.373(4) 1 d . . P A 1
H12A H 0.5519 0.5821 0.5139 0.028 Uiso 0.373(4) 1 calc R U P A 1
H12B H 0.5694 0.5096 0.5245 0.028 Uiso 0.373(4) 1 calc R U P A 1
C12B C 0.47793(19) 0.46858(18) 0.51879(11) 0.0235(5) Uani 0.627(4) 1 d . . P A 2
H12C H 0.5038 0.4347 0.5221 0.028 Uiso 0.627(4) 1 calc R U P A 2
H12D H 0.4210 0.4325 0.5087 0.028 Uiso 0.627(4) 1 calc R U P A 2
C14 C 0.31282(12) 0.54385(12) 0.58174(7) 0.0267(4) Uani 1 1 d . . . . .
H14 H 0.2640 0.5379 0.5945 0.032 Uiso 1 1 calc R U . . .
C15 C 0.34976(12) 0.50135(12) 0.59477(7) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.3326 0.4603 0.6180 0.033 Uiso 1 1 calc R U . . .
N21 N 0.78074(8) 0.85885(8) 0.56077(5) 0.0159(3) Uani 1 1 d . . . . .
N22 N 0.83081(7) 0.91541(10) 0.53028(4) 0.0151(3) Uani 1 1 d . . . . .
N23 N 0.90441(8) 0.92845(8) 0.53979(5) 0.0124(3) Uani 1 1 d . . . . .
C21 C 0.69246(10) 0.82562(12) 0.55688(6) 0.0229(4) Uani 1 1 d . . . . .
H21A H 0.6817 0.8675 0.5437 0.028 Uiso 1 1 calc R U . . .
H21B H 0.6676 0.8110 0.5884 0.028 Uiso 1 1 calc R U . . .
C22 C 0.65386(10) 0.75071(11) 0.52567(6) 0.0234(4) Uani 1 1 d . . . . .
H22A H 0.5940 0.7253 0.5277 0.028 Uiso 1 1 calc R U . . .
H22B H 0.6687 0.7110 0.5377 0.028 Uiso 1 1 calc R U . . .
C24 C 0.90043(10) 0.88089(10) 0.57625(6) 0.0172(3) Uani 1 1 d . . . . .
H24 H 0.9452 0.8794 0.5900 0.021 Uiso 1 1 calc R U . . .
C25 C 0.82107(11) 0.83556(11) 0.58972(6) 0.0187(4) Uani 1 1 d . . . . .
H25 H 0.7993 0.7964 0.6141 0.022 Uiso 1 1 calc R U . . .
S99A S 0.65356(4) 0.63033(5) 0.65358(3) 0.02016(15) Uani 0.8917(15) 1 d D . P B
3
C99A C 0.67921(8) 0.55536(9) 0.67523(5) 0.0249(5) Uani 0.8917(15) 1 d D . P B 3
F1A F 0.63719(11) 0.48524(8) 0.65308(5) 0.0505(4) Uani 0.8917(15) 1 d D . P B 3
F2A F 0.66213(9) 0.54120(8) 0.72027(4) 0.0363(3) Uani 0.8917(15) 1 d D . P B 3
F3A F 0.75748(8) 0.58071(9) 0.66977(5) 0.0385(4) Uani 0.8917(15) 1 d D . P B 3
O1A O 0.56836(6) 0.59350(9) 0.66312(5) 0.0306(4) Uani 0.8917(15) 1 d D . P B 3
O2A O 0.70422(12) 0.70114(8) 0.68087(7) 0.0411(5) Uani 0.8917(15) 1 d D . P B 3
O3A O 0.67497(9) 0.63635(11) 0.60513(4) 0.0369(4) Uani 0.8917(15) 1 d D . P B 3
S99B S 0.6634(4) 0.6436(4) 0.6717(2) 0.0324(18) Uani 0.1083(15) 1 d D . P B 4
C99B C 0.6450(7) 0.5427(5) 0.6553(4) 0.033(5) Uani 0.1083(15) 1 d D . P B 4
F1B F 0.6934(8) 0.5209(7) 0.6763(4) 0.0505(4) Uani 0.1083(15) 1 d D . P B 4
F2B F 0.6599(7) 0.5394(7) 0.6099(3) 0.043(3) Uani 0.1083(15) 1 d D . P B 4
F3B F 0.5687(6) 0.4832(6) 0.6614(4) 0.044(3) Uani 0.1083(15) 1 d D . P B 4
O1B O 0.7482(5) 0.6933(7) 0.6642(5) 0.036(3) Uani 0.1083(15) 1 d D . P B 4
O2B O 0.6083(7) 0.6535(7) 0.6420(5) 0.0411(5) Uani 0.1083(15) 1 d D . P B 4
O3B O 0.6415(9) 0.6330(9) 0.7201(3) 0.046(4) Uani 0.1083(15) 1 d D . P B 4
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'
N N 0.0061 0.0033 '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'
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'
F F 0.0171 0.0103 '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
N13 Fe2 N13 90.18(6) . 3_565 ?
N13 Fe2 N13 90.18(6) . 2_665 ?
N13 Fe2 N13 90.18(6) 3_565 2_665 ?
N13 Fe2 N3 90.64(5) . . ?
N13 Fe2 N3 179.13(5) 3_565 . ?
N13 Fe2 N3 89.54(5) 2_665 . ?
N13 Fe2 N3 179.13(5) . 2_665 ?
N13 Fe2 N3 89.54(5) 3_565 2_665 ?
N13 Fe2 N3 90.64(5) 2_665 2_665 ?
N3 Fe2 N3 89.64(5) . 2_665 ?
N13 Fe2 N3 89.54(5) . 3_565 ?
N13 Fe2 N3 90.64(5) 3_565 3_565 ?
N13 Fe2 N3 179.13(5) 2_665 3_565 ?
N3 Fe2 N3 89.64(5) . 3_565 ?
N3 Fe2 N3 89.64(5) 2_665 3_565 ?
N23 Fe1 N23 180.00(8) 12_656 3_675 ?
N23 Fe1 N23 90.62(5) 12_656 11_566 ?
N23 Fe1 N23 89.38(5) 3_675 11_566 ?
N23 Fe1 N23 89.38(5) 12_656 2_765 ?
N23 Fe1 N23 90.62(5) 3_675 2_765 ?
N23 Fe1 N23 180.00(6) 11_566 2_765 ?
N23 Fe1 N23 90.62(5) 12_656 10_776 ?
N23 Fe1 N23 89.38(5) 3_675 10_776 ?
N23 Fe1 N23 90.62(5) 11_566 10_776 ?
N23 Fe1 N23 89.38(5) 2_765 10_776 ?
N23 Fe1 N23 89.38(5) 12_656 . ?
N23 Fe1 N23 90.62(5) 3_675 . ?
N23 Fe1 N23 89.38(5) 11_566 . ?
N23 Fe1 N23 90.62(5) 2_765 . ?
N23 Fe1 N23 180.00(7) 10_776 . ?
N2 N1 C5 111.68(13) . . ?
N2 N1 C1 119.86(13) . . ?
C5 N1 C1 127.97(14) . . ?
N3 N2 N1 106.55(13) . . ?
N2 N3 C4 108.83(13) . . ?
N2 N3 Fe2 121.99(10) . . ?
C4 N3 Fe2 129.12(11) . . ?
N1 C1 C2 110.33(13) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C22 C2 C1 114.44(15) . . ?
C22 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C22 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C5 C4 N3 108.29(15) . . ?
C5 C4 H4 125.9 . . ?
N3 C4 H4 125.9 . . ?
N1 C5 C4 104.64(14) . . ?
N1 C5 H5 127.7 . . ?
C4 C5 H5 127.7 . . ?
N12 N11 C15 111.66(15) . . ?
N12 N11 C11 120.45(15) . . ?
C15 N11 C11 127.89(16) . . ?
N13 N12 N11 106.42(14) . . ?
N12 N13 C14 109.08(15) . . ?
N12 N13 Fe2 120.83(11) . . ?
C14 N13 Fe2 129.62(12) . . ?
N11 C11 C12B 110.39(17) . . ?
N11 C11 C12A 115.1(2) . . ?
N11 C11 H11A 108.5 . . ?
C12A C11 H11A 108.5 . . ?
N11 C11 H11B 108.5 . . ?
C12A C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N11 C11 H11C 109.6 . . ?
C12B C11 H11C 109.6 . . ?
N11 C11 H11D 109.6 . . ?
C12B C11 H11D 109.6 . . ?
H11C C11 H11D 108.1 . . ?
C12A C12A C11 113.3(5) 10_666 . ?
C12A C12A H12A 108.9 10_666 . ?
C11 C12A H12A 108.9 . . ?
C12A C12A H12B 108.9 10_666 . ?
C11 C12A H12B 108.9 . . ?
H12A C12A H12B 107.7 . . ?
C12B C12B C11 113.8(3) 10_666 . ?
C12B C12B H12C 108.8 10_666 . ?
C11 C12B H12C 108.8 . . ?
C12B C12B H12D 108.8 10_666 . ?
C11 C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?
N13 C14 C15 108.13(17) . . ?
N13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
N11 C15 C14 104.72(16) . . ?
N11 C15 H15 127.6 . . ?
C14 C15 H15 127.6 . . ?
N22 N21 C25 111.82(13) . . ?
N22 N21 C21 119.63(14) . . ?
C25 N21 C21 128.33(14) . . ?
N23 N22 N21 106.06(13) . . ?
N22 N23 C24 109.40(13) . . ?
N22 N23 Fe1 121.90(10) . . ?
C24 N23 Fe1 128.42(11) . . ?
N21 C21 C22 111.01(14) . . ?
N21 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N21 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C2 114.06(15) . . ?
C21 C22 H22A 108.7 . . ?
C2 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C2 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N23 C24 C25 108.25(15) . . ?
N23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
N21 C25 C24 104.46(15) . . ?
N21 C25 H25 127.8 . . ?
C24 C25 H25 127.8 . . ?
O2A S99A O1A 114.80(12) . . ?
O2A S99A O3A 114.95(12) . . ?
O1A S99A O3A 115.46(10) . . ?
O2A S99A C99A 103.38(9) . . ?
O1A S99A C99A 103.36(9) . . ?
O3A S99A C99A 102.37(9) . . ?
F1A C99A F2A 107.37(14) . . ?
F1A C99A F3A 108.21(16) . . ?
F2A C99A F3A 107.79(13) . . ?
F1A C99A S99A 111.14(12) . . ?
F2A C99A S99A 110.75(11) . . ?
F3A C99A S99A 111.42(11) . . ?
O1B S99B O2B 119.0(8) . . ?
O1B S99B O3B 113.2(8) . . ?
O2B S99B O3B 114.4(9) . . ?
O1B S99B C99B 102.5(7) . . ?
O2B S99B C99B 102.5(6) . . ?
O3B S99B C99B 102.2(7) . . ?
F1B C99B F3B 107.8(10) . . ?
F1B C99B F2B 103.2(9) . . ?
F3B C99B F2B 104.6(9) . . ?
F1B C99B S99B 114.4(8) . . ?
F3B C99B S99B 114.4(8) . . ?
F2B C99B S99B 111.3(7) . . ?
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
Fe2 N13 1.9828(14) . ?
Fe2 N13 1.9829(14) 3_565 ?
Fe2 N13 1.9829(14) 2_665 ?
Fe2 N3 1.9870(14) . ?
Fe2 N3 1.9871(14) 2_665 ?
Fe2 N3 1.9871(14) 3_565 ?
Fe1 N23 1.9934(13) 12_656 ?
Fe1 N23 1.9934(13) 3_675 ?
Fe1 N23 1.9933(13) 11_566 ?
Fe1 N23 1.9933(13) 2_765 ?
Fe1 N23 1.9933(14) 10_776 ?
Fe1 N23 1.9934(13) . ?
N1 N2 1.3326(19) . ?
N1 C5 1.346(2) . ?
N1 C1 1.469(2) . ?
N2 N3 1.3232(18) . ?
N3 C4 1.362(2) . ?
C1 C2 1.528(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C22 1.525(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.361(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N11 N12 1.331(2) . ?
N11 C15 1.342(2) . ?
N11 C11 1.473(2) . ?
N12 N13 1.3202(19) . ?
N13 C14 1.357(2) . ?
C11 C12B 1.529(3) . ?
C11 C12A 1.538(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12A C12A 1.501(11) 10_666 ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C12B 1.511(6) 10_666 ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C14 C15 1.360(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 N22 1.3411(19) . ?
N21 C25 1.345(2) . ?
N21 C21 1.471(2) . ?
N22 N23 1.3209(18) . ?
N23 C24 1.357(2) . ?
C21 C22 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.366(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
S99A O2A 1.4322(9) . ?
S99A O1A 1.4325(9) . ?
S99A O3A 1.4328(9) . ?
S99A C99A 1.8287(19) . ?
C99A F1A 1.3229(10) . ?
C99A F2A 1.3234(10) . ?
C99A F3A 1.3235(10) . ?
S99B O1B 1.419(8) . ?
S99B O2B 1.432(8) . ?
S99B O3B 1.432(8) . ?
S99B C99B 1.828(8) . ?
C99B F1B 1.327(9) . ?
C99B F3B 1.330(9) . ?
C99B F2B 1.338(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
C5 N1 N2 N3 0.08(18) . . . . ?
C1 N1 N2 N3 -172.51(13) . . . . ?
N1 N2 N3 C4 -0.07(17) . . . . ?
N1 N2 N3 Fe2 177.40(10) . . . . ?
N2 N1 C1 C2 91.85(18) . . . . ?
C5 N1 C1 C2 -79.4(2) . . . . ?
N1 C1 C2 C22 -65.63(19) . . . . ?
N2 N3 C4 C5 0.03(19) . . . . ?
Fe2 N3 C4 C5 -177.20(11) . . . . ?
N2 N1 C5 C4 -0.06(19) . . . . ?
C1 N1 C5 C4 171.79(15) . . . . ?
N3 C4 C5 N1 0.02(19) . . . . ?
C15 N11 N12 N13 -0.2(2) . . . . ?
C11 N11 N12 N13 179.30(15) . . . . ?
N11 N12 N13 C14 0.19(19) . . . . ?
N11 N12 N13 Fe2 -172.65(10) . . . . ?
N12 N11 C11 C12B -62.5(2) . . . . ?
C15 N11 C11 C12B 116.9(2) . . . . ?
N12 N11 C11 C12A -22.2(3) . . . . ?
C15 N11 C11 C12A 157.2(3) . . . . ?
N11 C11 C12A C12A -64.8(6) . . . 10_666 ?
N11 C11 C12B C12B 78.8(4) . . . 10_666 ?
N12 N13 C14 C15 -0.1(2) . . . . ?
Fe2 N13 C14 C15 171.92(13) . . . . ?
N12 N11 C15 C14 0.2(2) . . . . ?
C11 N11 C15 C14 -179.32(18) . . . . ?
N13 C14 C15 N11 0.0(2) . . . . ?
C25 N21 N22 N23 0.13(18) . . . . ?
C21 N21 N22 N23 -174.94(14) . . . . ?
N21 N22 N23 C24 -0.54(18) . . . . ?
N21 N22 N23 Fe1 173.86(10) . . . . ?
N22 N21 C21 C22 90.53(19) . . . . ?
C25 N21 C21 C22 -83.6(2) . . . . ?
N21 C21 C22 C2 -66.92(19) . . . . ?
C1 C2 C22 C21 -75.13(18) . . . . ?
N22 N23 C24 C25 0.76(19) . . . . ?
Fe1 N23 C24 C25 -173.18(11) . . . . ?
N22 N21 C25 C24 0.32(19) . . . . ?
C21 N21 C25 C24 174.86(16) . . . . ?
N23 C24 C25 N21 -0.64(19) . . . . ?
O2A S99A C99A F1A -179.71(15) . . . . ?
O1A S99A C99A F1A 60.31(14) . . . . ?
O3A S99A C99A F1A -59.98(14) . . . . ?
O2A S99A C99A F2A 61.03(15) . . . . ?
O1A S99A C99A F2A -58.95(13) . . . . ?
O3A S99A C99A F2A -179.24(12) . . . . ?
O2A S99A C99A F3A -58.95(15) . . . . ?
O1A S99A C99A F3A -178.92(11) . . . . ?
O3A S99A C99A F3A 60.79(13) . . . . ?
O1B S99B C99B F1B 52.0(11) . . . . ?
O2B S99B C99B F1B 175.8(11) . . . . ?
O3B S99B C99B F1B -65.4(11) . . . . ?
O1B S99B C99B F3B 177.2(10) . . . . ?
O2B S99B C99B F3B -59.0(11) . . . . ?
O3B S99B C99B F3B 59.8(11) . . . . ?
O1B S99B C99B F2B -64.5(10) . . . . ?
O2B S99B C99B F2B 59.3(11) . . . . ?
O3B S99B C99B F2B 178.1(10) . . . . ?
