#------------------------------------------------------------------------------
#$Date: 2021-12-07 02:01:54 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709026.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_7709026
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                   19.5718(3)
_cell_length_b                   19.5718(3)
_cell_length_c                   28.7483(7)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      34.5735
_cell_measurement_theta_min      2.9692
_cell_volume                     9536.8(3)
_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      300(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  0.0367
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23729
_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         26.364
_diffrn_reflns_theta_min         2.975
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99378
_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            colourless
_exptl_crystal_density_diffrn    1.458
_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         0.480
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0490
_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)+(0.0696P)²+6.6044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3499
_reflns_number_total             4339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03578a2.cif
_cod_data_source_block           rb13_rb205c_3a_1_300K
_cod_original_cell_volume        9536.8(4)
_cod_database_code               7709026
_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   0.896
_shelx_estimated_absorpt_t_max   0.932
_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 0.50484(2) 0.0412(2) Uani 1 3 d S T P . .
Fe1 Fe 1.0000 1.0000 0.5000 0.0364(2) Uani 1 6 d S T P . .
N1 N 0.55688(16) 0.75443(18) 0.44193(11) 0.0597(8) Uani 1 1 d . . . . .
N2 N 0.50624(16) 0.7579(2) 0.47128(9) 0.0591(7) Uani 1 1 d . . . . .
N3 N 0.43638(15) 0.69932(16) 0.46062(9) 0.0497(7) Uani 1 1 d . . . . .
C1 C 0.6426(2) 0.8093(3) 0.44692(16) 0.0887(15) Uani 1 1 d . . . . .
H1A H 0.6515 0.8568 0.4629 0.106 Uiso 1 1 calc R U . . .
H1B H 0.6668 0.8243 0.4164 0.106 Uiso 1 1 calc R U . . .
C2 C 0.6810(3) 0.7688(3) 0.47523(18) 0.1012(17) Uani 1 1 d . . . . .
H2A H 0.6678 0.7194 0.4602 0.121 Uiso 1 1 calc R U . . .
H2B H 0.7379 0.8023 0.4740 0.121 Uiso 1 1 calc R U . . .
C4 C 0.4442(2) 0.6597(2) 0.42474(13) 0.0620(10) Uani 1 1 d . . . . .
H4 H 0.4033 0.6153 0.4105 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5201(2) 0.6944(3) 0.41292(14) 0.0675(10) Uani 1 1 d . . . . .
H5 H 0.5425 0.6796 0.3893 0.081 Uiso 1 1 calc R U . . .
N11 N 0.4247(3) 0.5347(2) 0.56674(14) 0.0801(12) Uani 1 1 d . . . . .
N12 N 0.4275(3) 0.5916(2) 0.53985(12) 0.0724(10) Uani 1 1 d . . . . .
N13 N 0.36467(19) 0.59567(18) 0.54864(11) 0.0613(8) Uani 1 1 d . . . . .
C11 C 0.4882(5) 0.5158(4) 0.56536(18) 0.121(2) Uani 1 1 d . . . . .
H11A H 0.4669 0.4612 0.5746 0.146 Uiso 0.48(3) 1 calc R U P A 1
H11B H 0.5280 0.5485 0.5880 0.146 Uiso 0.48(3) 1 calc R U P A 1
H11C H 0.4849 0.4844 0.5923 0.146 Uiso 0.52(3) 1 calc R U P A 2
H11D H 0.5391 0.5640 0.5658 0.146 Uiso 0.52(3) 1 calc R U P A 2
C12A C 0.5281(10) 0.5278(14) 0.5177(7) 0.089(7) Uani 0.48(3) 1 d . . P A 1
H12A H 0.5476 0.5817 0.5075 0.107 Uiso 0.48(3) 1 calc R U P A 1
H12B H 0.5728 0.5195 0.5206 0.107 Uiso 0.48(3) 1 calc R U P A 1
C12B C 0.4795(14) 0.4709(12) 0.5219(6) 0.101(6) Uani 0.52(3) 1 d . . P A 2
H12C H 0.4238 0.4364 0.5154 0.121 Uiso 0.52(3) 1 calc R U P A 2
H12D H 0.5033 0.4382 0.5262 0.121 Uiso 0.52(3) 1 calc R U P A 2
C14 C 0.3213(4) 0.5416(4) 0.58058(19) 0.1061(18) Uani 1 1 d . . . . .
H14 H 0.2736 0.5329 0.5928 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3584(4) 0.5024(4) 0.5918(2) 0.117(2) Uani 1 1 d . . . . .
H15 H 0.3415 0.4610 0.6128 0.140 Uiso 1 1 calc R U . . .
N21 N 0.77818(17) 0.85101(18) 0.56246(10) 0.0567(7) Uani 1 1 d . . . . .
N22 N 0.82717(15) 0.9100(2) 0.53452(9) 0.0533(6) Uani 1 1 d . . . . .
N23 N 0.89859(16) 0.92322(15) 0.54406(9) 0.0457(7) Uani 1 1 d . . . . .
C21 C 0.6925(2) 0.8198(3) 0.55863(16) 0.0797(13) Uani 1 1 d . . . . .
H21A H 0.6828 0.8613 0.5482 0.096 Uiso 1 1 calc R U . . .
H21B H 0.6682 0.8021 0.5890 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6564(3) 0.7525(3) 0.52511(18) 0.0950(16) Uani 1 1 d . . . . .
H22A H 0.5996 0.7301 0.5263 0.114 Uiso 1 1 calc R U . . .
H22B H 0.6677 0.7123 0.5361 0.114 Uiso 1 1 calc R U . . .
C24 C 0.8944(2) 0.8747(2) 0.57817(12) 0.0586(9) Uani 1 1 d . . . . .
H24 H 0.9371 0.8736 0.5916 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8169(2) 0.8270(2) 0.58999(14) 0.0660(10) Uani 1 1 d . . . . .
H25 H 0.7960 0.7870 0.6121 0.079 Uiso 1 1 calc R U . . .
S99A S 0.6470(2) 0.6289(2) 0.65943(15) 0.0838(12) Uani 0.591(6) 1 d D . P B 3
C99A C 0.6745(3) 0.5571(4) 0.6722(2) 0.093(3) Uani 0.591(6) 1 d D . P B 3
F1A F 0.6291(9) 0.4902(5) 0.6502(5) 0.239(8) Uani 0.591(6) 1 d D . P B 3
F2A F 0.6538(4) 0.5311(5) 0.7152(2) 0.152(3) Uani 0.591(6) 1 d D . P B 3
F3A F 0.7515(3) 0.5874(6) 0.6682(3) 0.148(3) Uani 0.591(6) 1 d D . P B 3
O1A O 0.5638(2) 0.5875(4) 0.6674(2) 0.101(2) Uani 0.591(6) 1 d D . P B 3
O2A O 0.6884(6) 0.6898(5) 0.6930(4) 0.154(5) Uani 0.591(6) 1 d D . P B 3
O3A O 0.6688(4) 0.6411(6) 0.61138(16) 0.152(4) Uani 0.591(6) 1 d D . P B 3
S99B S 0.6601(4) 0.6354(4) 0.6725(2) 0.095(2) Uani 0.409(6) 1 d D . P B 4
C99B C 0.6416(6) 0.5390(5) 0.6594(4) 0.094(5) Uani 0.409(6) 1 d D . P B 4
F1B F 0.6932(13) 0.5253(13) 0.6781(7) 0.283(14) Uani 0.409(6) 1 d D . P B 4
F2B F 0.6577(6) 0.5342(6) 0.6152(3) 0.125(4) Uani 0.409(6) 1 d D . P B 4
F3B F 0.5650(6) 0.4902(7) 0.6654(4) 0.180(7) Uani 0.409(6) 1 d D . P B 4
O1B O 0.7435(6) 0.6830(6) 0.6636(4) 0.159(7) Uani 0.409(6) 1 d D . P B 4
O2B O 0.6117(10) 0.6491(8) 0.6416(5) 0.195(9) Uani 0.409(6) 1 d D . P B 4
O3B O 0.6451(7) 0.6270(8) 0.7211(3) 0.145(5) Uani 0.409(6) 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 89.93(12) . 3_565 ?
N13 Fe2 N13 89.93(12) . 2_665 ?
N13 Fe2 N13 89.93(12) 3_565 2_665 ?
N13 Fe2 N3 179.44(10) . 2_665 ?
N13 Fe2 N3 89.79(11) 3_565 2_665 ?
N13 Fe2 N3 90.55(11) 2_665 2_665 ?
N13 Fe2 N3 89.78(11) . 3_565 ?
N13 Fe2 N3 90.55(11) 3_565 3_565 ?
N13 Fe2 N3 179.44(10) 2_665 3_565 ?
N3 Fe2 N3 89.73(10) 2_665 3_565 ?
N13 Fe2 N3 90.55(11) . . ?
N13 Fe2 N3 179.44(10) 3_565 . ?
N13 Fe2 N3 89.79(11) 2_665 . ?
N3 Fe2 N3 89.73(10) 2_665 . ?
N3 Fe2 N3 89.73(10) 3_565 . ?
N23 Fe1 N23 180.00(10) 12_656 3_675 ?
N23 Fe1 N23 90.04(10) 12_656 11_566 ?
N23 Fe1 N23 89.96(10) 3_675 11_566 ?
N23 Fe1 N23 89.96(10) 12_656 2_765 ?
N23 Fe1 N23 90.04(10) 3_675 2_765 ?
N23 Fe1 N23 180.0 11_566 2_765 ?
N23 Fe1 N23 90.04(10) 12_656 10_776 ?
N23 Fe1 N23 89.96(10) 3_675 10_776 ?
N23 Fe1 N23 90.04(10) 11_566 10_776 ?
N23 Fe1 N23 89.96(10) 2_765 10_776 ?
N23 Fe1 N23 89.96(10) 12_656 . ?
N23 Fe1 N23 90.04(10) 3_675 . ?
N23 Fe1 N23 89.96(10) 11_566 . ?
N23 Fe1 N23 90.04(10) 2_765 . ?
N23 Fe1 N23 180.00(15) 10_776 . ?
C5 N1 N2 110.9(3) . . ?
C5 N1 C1 128.5(4) . . ?
N2 N1 C1 120.4(3) . . ?
N3 N2 N1 106.6(3) . . ?
N2 N3 C4 108.4(3) . . ?
N2 N3 Fe2 121.7(2) . . ?
C4 N3 Fe2 129.1(2) . . ?
N1 C1 C2 109.9(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C22 C2 C1 114.9(5) . . ?
C22 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C22 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C5 C4 N3 108.7(4) . . ?
C5 C4 H4 125.6 . . ?
N3 C4 H4 125.6 . . ?
N1 C5 C4 105.4(3) . . ?
N1 C5 H5 127.3 . . ?
C4 C5 H5 127.3 . . ?
N12 N11 C15 109.4(4) . . ?
N12 N11 C11 120.6(5) . . ?
C15 N11 C11 129.9(5) . . ?
N13 N12 N11 107.1(4) . . ?
N12 N13 C14 109.4(4) . . ?
N12 N13 Fe2 120.3(3) . . ?
C14 N13 Fe2 129.2(3) . . ?
N11 C11 C12B 108.1(8) . . ?
N11 C11 C12A 114.6(6) . . ?
N11 C11 H11A 108.6 . . ?
C12A C11 H11A 108.6 . . ?
N11 C11 H11B 108.6 . . ?
C12A C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N11 C11 H11C 110.1 . . ?
C12B C11 H11C 110.1 . . ?
N11 C11 H11D 110.1 . . ?
C12B C11 H11D 110.1 . . ?
H11C C11 H11D 108.4 . . ?
C12A C12A C11 111(2) 10_666 . ?
C12A C12A H12A 109.3 10_666 . ?
C11 C12A H12A 109.3 . . ?
C12A C12A H12B 109.3 10_666 . ?
C11 C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
C11 C12B C12B 112(2) . 10_666 ?
C11 C12B H12C 109.3 . . ?
C12B C12B H12C 109.3 10_666 . ?
C11 C12B H12D 109.3 . . ?
C12B C12B H12D 109.3 10_666 . ?
H12C C12B H12D 108.0 . . ?
C15 C14 N13 108.0(5) . . ?
C15 C14 H14 126.0 . . ?
N13 C14 H14 126.0 . . ?
C14 C15 N11 106.1(5) . . ?
C14 C15 H15 126.9 . . ?
N11 C15 H15 126.9 . . ?
C25 N21 N22 111.8(3) . . ?
C25 N21 C21 128.8(3) . . ?
N22 N21 C21 119.3(3) . . ?
N23 N22 N21 106.1(3) . . ?
N22 N23 C24 109.3(3) . . ?
N22 N23 Fe1 121.5(2) . . ?
C24 N23 Fe1 128.4(2) . . ?
N21 C21 C22 110.7(4) . . ?
N21 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N21 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C2 118.1(5) . . ?
C21 C22 H22A 107.8 . . ?
C2 C22 H22A 107.8 . . ?
C21 C22 H22B 107.8 . . ?
C2 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
N23 C24 C25 108.6(3) . . ?
N23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
N21 C25 C24 104.1(3) . . ?
N21 C25 H25 128.0 . . ?
C24 C25 H25 128.0 . . ?
O2A S99A O1A 112.0(6) . . ?
O2A S99A O3A 121.1(8) . . ?
O1A S99A O3A 114.2(5) . . ?
O2A S99A C99A 104.5(5) . . ?
O1A S99A C99A 103.2(4) . . ?
O3A S99A C99A 98.6(5) . . ?
F1A C99A F3A 117.1(11) . . ?
F1A C99A F2A 98.2(9) . . ?
F3A C99A F2A 108.5(6) . . ?
F1A C99A S99A 111.5(6) . . ?
F3A C99A S99A 110.8(6) . . ?
F2A C99A S99A 110.0(5) . . ?
O2B S99B O3B 121.2(10) . . ?
O2B S99B O1B 114.4(11) . . ?
O3B S99B O1B 110.6(8) . . ?
O2B S99B C99B 105.5(7) . . ?
O3B S99B C99B 99.5(7) . . ?
O1B S99B C99B 102.3(7) . . ?
F1B C99B F2B 98.4(12) . . ?
F1B C99B F3B 121.2(15) . . ?
F2B C99B F3B 107.3(9) . . ?
F1B C99B S99B 111.6(10) . . ?
F2B C99B S99B 110.6(8) . . ?
F3B C99B S99B 107.2(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
Fe2 N13 2.178(3) . ?
Fe2 N13 2.178(3) 3_565 ?
Fe2 N13 2.178(3) 2_665 ?
Fe2 N3 2.192(3) 2_665 ?
Fe2 N3 2.192(3) 3_565 ?
Fe2 N3 2.192(3) . ?
Fe1 N23 2.195(3) 12_656 ?
Fe1 N23 2.195(3) 3_675 ?
Fe1 N23 2.195(3) 11_566 ?
Fe1 N23 2.195(3) 2_765 ?
Fe1 N23 2.195(3) 10_776 ?
Fe1 N23 2.195(3) . ?
N1 C5 1.323(5) . ?
N1 N2 1.329(4) . ?
N1 C1 1.479(5) . ?
N2 N3 1.308(4) . ?
N3 C4 1.345(4) . ?
C1 C2 1.566(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C22 1.496(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.332(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
N11 N12 1.333(5) . ?
N11 C15 1.334(7) . ?
N11 C11 1.464(7) . ?
N12 N13 1.296(5) . ?
N13 C14 1.336(6) . ?
C11 C12B 1.487(19) . ?
C11 C12A 1.53(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12A C12A 1.50(3) 10_666 ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B C12B 1.62(4) 10_666 ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C14 C15 1.333(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N21 C25 1.333(5) . ?
N21 N22 1.338(4) . ?
N21 C21 1.474(5) . ?
N22 N23 1.317(4) . ?
N23 C24 1.339(4) . ?
C21 C22 1.494(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
S99A O2A 1.4292(10) . ?
S99A O1A 1.4300(10) . ?
S99A O3A 1.4300(10) . ?
S99A C99A 1.775(6) . ?
C99A F1A 1.3190(11) . ?
C99A F3A 1.3198(10) . ?
C99A F2A 1.3202(10) . ?
S99B O2B 1.419(8) . ?
S99B O3B 1.419(8) . ?
S99B O1B 1.441(8) . ?
S99B C99B 1.774(9) . ?
C99B F1B 1.286(9) . ?
C99B F2B 1.324(9) . ?
C99B F3B 1.327(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 -0.1(4) . . . . ?
C1 N1 N2 N3 -175.4(4) . . . . ?
N1 N2 N3 C4 0.2(4) . . . . ?
N1 N2 N3 Fe2 170.6(2) . . . . ?
C5 N1 C1 C2 -78.4(5) . . . . ?
N2 N1 C1 C2 95.9(5) . . . . ?
N1 C1 C2 C22 -67.0(6) . . . . ?
N2 N3 C4 C5 -0.1(5) . . . . ?
Fe2 N3 C4 C5 -169.7(3) . . . . ?
N2 N1 C5 C4 0.0(5) . . . . ?
C1 N1 C5 C4 174.8(4) . . . . ?
N3 C4 C5 N1 0.1(5) . . . . ?
C15 N11 N12 N13 1.2(5) . . . . ?
C11 N11 N12 N13 -179.4(4) . . . . ?
N11 N12 N13 C14 -0.5(5) . . . . ?
N11 N12 N13 Fe2 -169.8(2) . . . . ?
N12 N11 C11 C12B -75.3(11) . . . . ?
C15 N11 C11 C12B 104.0(11) . . . . ?
N12 N11 C11 C12A -32.1(11) . . . . ?
C15 N11 C11 C12A 147.2(11) . . . . ?
N11 C11 C12A C12A -65(2) . . . 10_666 ?
N11 C11 C12B C12B 84(2) . . . 10_666 ?
N12 N13 C14 C15 -0.3(7) . . . . ?
Fe2 N13 C14 C15 167.7(4) . . . . ?
N13 C14 C15 N11 1.0(8) . . . . ?
N12 N11 C15 C14 -1.4(7) . . . . ?
C11 N11 C15 C14 179.3(5) . . . . ?
C25 N21 N22 N23 0.7(4) . . . . ?
C21 N21 N22 N23 -177.3(3) . . . . ?
N21 N22 N23 C24 -1.5(4) . . . . ?
N21 N22 N23 Fe1 169.2(2) . . . . ?
C25 N21 C21 C22 -86.3(5) . . . . ?
N22 N21 C21 C22 91.4(5) . . . . ?
N21 C21 C22 C2 -64.1(6) . . . . ?
C1 C2 C22 C21 -77.5(5) . . . . ?
N22 N23 C24 C25 1.7(4) . . . . ?
Fe1 N23 C24 C25 -168.1(3) . . . . ?
N22 N21 C25 C24 0.3(5) . . . . ?
C21 N21 C25 C24 178.1(4) . . . . ?
N23 C24 C25 N21 -1.2(4) . . . . ?
O2A S99A C99A F1A 167.4(11) . . . . ?
O1A S99A C99A F1A 50.2(10) . . . . ?
O3A S99A C99A F1A -67.3(10) . . . . ?
O2A S99A C99A F3A -60.4(8) . . . . ?
O1A S99A C99A F3A -177.6(6) . . . . ?
O3A S99A C99A F3A 64.9(7) . . . . ?
O2A S99A C99A F2A 59.6(8) . . . . ?
O1A S99A C99A F2A -57.6(6) . . . . ?
O3A S99A C99A F2A -175.1(6) . . . . ?
O2B S99B C99B F1B 166.7(16) . . . . ?
O3B S99B C99B F1B -67.0(15) . . . . ?
O1B S99B C99B F1B 46.8(15) . . . . ?
O2B S99B C99B F2B 58.2(12) . . . . ?
O3B S99B C99B F2B -175.5(8) . . . . ?
O1B S99B C99B F2B -61.7(9) . . . . ?
O2B S99B C99B F3B -58.4(13) . . . . ?
O3B S99B C99B F3B 67.9(10) . . . . ?
O1B S99B C99B F3B -178.4(9) . . . . ?
