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#$Date: 2024-05-05 05:47:28 +0300 (Sun, 05 May 2024) $
#$Revision: 291621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715501.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_7715501
loop_
_publ_author_name
'Tołoczko, Aleksandra'
'Kaźmierczak, Marcin'
'Książek, Maria'
'Weselski, Marek'
'Siczek, Miłosz'
'Kusz, Joachim'
'Bronisz, Robert'
_publ_section_title
;
 Expanding the dimensionality of bis(tetrazolyl)alkane-based Fe(II)
 coordination polymers by the application of dinitrile coligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7163
_journal_page_last               7174
_journal_paper_doi               10.1039/d4dt00462k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
;
C14 H20 Fe N18, C8 H12 N2, 2(B F4)
;
_chemical_formula_sum            'C22 H32 B2 F8 Fe N20'
_chemical_formula_weight         806.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.555(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0436(4)
_cell_length_b                   14.0679(3)
_cell_length_c                   18.3229(5)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      34.2080
_cell_measurement_theta_min      3.2510
_cell_volume                     3608.51(16)
_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-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54481
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.526
_diffrn_reflns_theta_min         3.103
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68310
_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_density_diffrn    1.484
_exptl_crystal_description       polyhderon
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         16742
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+1.0221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9853
_reflns_number_total             16742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00462k2.cif
_cod_data_source_block           4_2_rb22_136a4_98_mtk24_cd_2b_2_200k
_cod_depositor_comments
'Adding full bibliography for 7715495--7715502.cif.'
_cod_original_cell_volume        3608.53(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715501
_shelx_shelxl_version_number     2019/3
_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   0.928
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.75115(2) 0.17995(2) 0.24799(2) 0.02248(6) Uani 1 1 d . . . . .
N1 N 0.65358(9) 0.46656(9) 0.25345(7) 0.0280(2) Uani 1 1 d . . . . .
N2 N 0.65483(12) 0.44606(11) 0.32535(8) 0.0421(4) Uani 1 1 d . . . . .
N3 N 0.68021(12) 0.35842(11) 0.33211(8) 0.0420(4) Uani 1 1 d . . . . .
N4 N 0.69605(9) 0.32127(8) 0.26558(7) 0.0263(2) Uani 1 1 d . . . . .
N5 N 0.47254(10) 0.07424(10) 0.28345(8) 0.0337(3) Uani 1 1 d . . . . .
N6 N 0.5142(10) 0.065(2) 0.3507(6) 0.096(5) Uani 0.53(3) 1 d . . P A 1
N7 N 0.6023(9) 0.088(2) 0.3459(6) 0.087(5) Uani 0.53(3) 1 d . . P A 1
N6A N 0.5296(6) 0.0280(5) 0.3358(6) 0.046(2) Uani 0.47(3) 1 d . . P A 2
N7A N 0.6158(6) 0.0525(5) 0.3297(6) 0.042(2) Uani 0.47(3) 1 d . . P A 2
N8 N 0.61784(9) 0.11524(9) 0.27470(8) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.67847(11) 0.38947(10) 0.21780(8) 0.0278(3) Uani 1 1 d . . . . .
H1 H 0.682783 0.384621 0.166451 0.033 Uiso 1 1 calc R U . . .
C2 C 0.53261(11) 0.11575(12) 0.24205(9) 0.0331(3) Uani 1 1 d . . . . .
H2 H 0.515917 0.142225 0.195078 0.040 Uiso 1 1 calc R U . . .
C3 C 0.63023(11) 0.56114(11) 0.22665(11) 0.0357(4) Uani 1 1 d . . . . .
H3A H 0.658472 0.571276 0.179451 0.043 Uiso 1 1 calc R U . . .
H3B H 0.657994 0.608748 0.262006 0.043 Uiso 1 1 calc R U . . .
N9 N 0.84826(10) -0.10361(9) 0.21306(8) 0.0336(3) Uani 1 1 d . . . . .
N10 N 0.8671(9) -0.0644(6) 0.1490(5) 0.0558(17) Uani 0.72(5) 1 d . . P B 1
N11 N 0.8428(10) 0.0238(5) 0.1548(6) 0.058(2) Uani 0.72(5) 1 d . . P B 1
N10A N 0.837(4) -0.066(2) 0.1454(12) 0.074(7) Uani 0.28(5) 1 d . . P B 2
N11A N 0.818(3) 0.0222(15) 0.1456(12) 0.084(7) Uani 0.28(5) 1 d . . P B 2
N12 N 0.80887(10) 0.04256(9) 0.21997(8) 0.0327(3) Uani 1 1 d . . . . .
N13 N 1.03837(9) 0.27642(9) 0.24610(8) 0.0299(3) Uani 1 1 d . . . . .
N14 N 1.01752(11) 0.26306(13) 0.17387(9) 0.0449(4) Uani 1 1 d . . . . .
N15 N 0.92880(11) 0.24102(12) 0.16509(8) 0.0428(4) Uani 1 1 d . . . . .
N16 N 0.89026(9) 0.23923(9) 0.23061(7) 0.0279(2) Uani 1 1 d . . . . .
C4 C 0.81769(12) -0.03668(11) 0.25602(10) 0.0334(3) Uani 1 1 d . . . . .
H4 H 0.804258 -0.045246 0.305598 0.040 Uiso 1 1 calc R U . . .
C5 C 0.95974(11) 0.26130(11) 0.27981(9) 0.0322(3) Uani 1 1 d . . . . .
H5 H 0.954528 0.265693 0.331073 0.039 Uiso 1 1 calc R U . . .
C6 C 0.86448(12) -0.20474(11) 0.22488(12) 0.0394(4) Uani 1 1 d . . . . .
H6B H 0.819560 -0.228902 0.259525 0.047 Uiso 1 1 calc R U . . .
H6A H 0.851635 -0.238990 0.177930 0.047 Uiso 1 1 calc R U . . .
N17 N 0.69480(10) 0.19303(9) 0.13529(7) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.66802(11) 0.19032(11) 0.07516(9) 0.0303(3) Uani 1 1 d . . . . .
C8 C 0.63244(15) 0.18636(14) -0.00181(9) 0.0430(4) Uani 1 1 d . . . . .
H8A H 0.680894 0.155474 -0.030268 0.052 Uiso 1 1 calc R U . . .
H8B H 0.622641 0.251880 -0.020648 0.052 Uiso 1 1 calc R U . . .
C9 C 0.53823(13) 0.13128(14) -0.01314(10) 0.0421(4) Uani 1 1 d . . . . .
H9A H 0.490942 0.160754 0.017181 0.050 Uiso 1 1 calc R U . . .
H9B H 0.513410 0.137093 -0.065043 0.050 Uiso 1 1 calc R U . . .
C10 C 0.54739(12) 0.02673(13) 0.00630(10) 0.0379(4) Uani 1 1 d . . . . .
H10A H 0.571268 0.020617 0.058399 0.045 Uiso 1 1 calc R U . . .
H10B H 0.594985 -0.002907 -0.023652 0.045 Uiso 1 1 calc R U . . .
N18 N 0.79780(9) 0.16750(9) 0.36147(8) 0.0312(3) Uani 1 1 d . . . . .
C11 C 0.81944(11) 0.16988(11) 0.42279(9) 0.0297(3) Uani 1 1 d . . . . .
C12 C 0.85139(13) 0.17133(13) 0.50042(9) 0.0369(4) Uani 1 1 d . . . . .
H12A H 0.805352 0.136102 0.528445 0.044 Uiso 1 1 calc R U . . .
H12B H 0.854148 0.237780 0.518239 0.044 Uiso 1 1 calc R U . . .
C13 C 0.95041(12) 0.12565(13) 0.51275(10) 0.0394(4) Uani 1 1 d . . . . .
H13A H 0.995922 0.161571 0.484696 0.047 Uiso 1 1 calc R U . . .
H13B H 0.972471 0.130420 0.565292 0.047 Uiso 1 1 calc R U . . .
C14 C 0.95150(11) 0.02287(12) 0.48998(9) 0.0335(3) Uani 1 1 d . . . . .
H14A H 0.936203 0.018303 0.436417 0.040 Uiso 1 1 calc R U . . .
H14B H 0.901719 -0.012195 0.514299 0.040 Uiso 1 1 calc R U . . .
N19 N 0.9116(2) 1.12342(16) -0.07485(13) 0.0794(7) Uani 1 1 d . . . . .
N20 N 0.62722(15) 0.42988(14) 0.03631(11) 0.0602(5) Uani 1 1 d . . . . .
C15 C 0.90817(18) 1.04313(18) -0.07542(13) 0.0582(6) Uani 1 1 d . . . . .
C16 C 0.90296(17) 0.93962(16) -0.07442(16) 0.0633(6) Uani 1 1 d . . . . .
H16A H 0.955784 0.914890 -0.040712 0.076 Uiso 1 1 calc R U . . .
H16B H 0.912345 0.915314 -0.124050 0.076 Uiso 1 1 calc R U . . .
C17 C 0.80980(17) 0.90190(16) -0.05094(13) 0.0557(5) Uani 1 1 d . . . . .
H17B H 0.758036 0.918556 -0.088607 0.067 Uiso 1 1 calc R U . . .
H17A H 0.795695 0.933449 -0.004719 0.067 Uiso 1 1 calc R U . . .
C18 C 0.80995(17) 0.79532(17) -0.03950(16) 0.0621(6) Uani 1 1 d . . . . .
H18B H 0.831897 0.764368 -0.083700 0.074 Uiso 1 1 calc R U . . .
H18A H 0.856663 0.779734 0.002101 0.074 Uiso 1 1 calc R U . . .
C19 C 0.71461(18) 0.75420(17) -0.02454(15) 0.0615(6) Uani 1 1 d . . . . .
H19B H 0.668198 0.767944 -0.066735 0.074 Uiso 1 1 calc R U . . .
H19A H 0.691719 0.786120 0.018934 0.074 Uiso 1 1 calc R U . . .
C20 C 0.71701(17) 0.64792(17) -0.01126(15) 0.0627(6) Uani 1 1 d . . . . .
H20A H 0.758768 0.634461 0.033642 0.075 Uiso 1 1 calc R U . . .
H20B H 0.745126 0.616229 -0.052745 0.075 Uiso 1 1 calc R U . . .
C21 C 0.61878(18) 0.60653(18) -0.00290(16) 0.0658(6) Uani 1 1 d . . . . .
H21A H 0.587451 0.643275 0.034569 0.079 Uiso 1 1 calc R U . . .
H21B H 0.579352 0.612955 -0.049881 0.079 Uiso 1 1 calc R U . . .
C22 C 0.62281(17) 0.50670(18) 0.01837(12) 0.0550(5) Uani 1 1 d . . . . .
B1 B 0.88872(15) 0.54165(15) 0.18961(14) 0.0424(5) Uani 1 1 d . . . . .
F1 F 0.8186(4) 0.4972(6) 0.1438(3) 0.0587(15) Uani 0.52(2) 1 d . . P C 3
F2 F 0.9521(7) 0.4772(6) 0.2159(7) 0.112(3) Uani 0.52(2) 1 d . . P C 3
F3 F 0.9342(8) 0.6078(6) 0.1527(6) 0.109(3) Uani 0.52(2) 1 d . . P C 3
F4 F 0.8375(7) 0.5881(7) 0.2436(7) 0.0433(12) Uani 0.52(2) 1 d . . P C 3
F1A F 0.8360(10) 0.4757(10) 0.1535(7) 0.120(4) Uani 0.48(2) 1 d . . P C 4
F2A F 0.9690(7) 0.5018(13) 0.2175(9) 0.137(4) Uani 0.48(2) 1 d . . P C 4
F3A F 0.9148(7) 0.6136(4) 0.1431(4) 0.0606(17) Uani 0.48(2) 1 d . . P C 4
F4A F 0.8494(10) 0.5777(10) 0.2474(9) 0.071(3) Uani 0.48(2) 1 d . . P C 4
B2 B 0.6024(3) 0.8235(3) 0.2236(4) 0.0820(19) Uani 0.762(5) 1 d D . P D 5
F5 F 0.6620(4) 0.7996(5) 0.2726(5) 0.220(4) Uani 0.762(5) 1 d D . P D 5
F6 F 0.6098(4) 0.75914(18) 0.1744(2) 0.170(2) Uani 0.762(5) 1 d D . P D 5
F7 F 0.6171(3) 0.91175(15) 0.2005(2) 0.1172(14) Uani 0.762(5) 1 d D . P D 5
F8 F 0.51632(18) 0.8177(3) 0.2541(5) 0.213(3) Uani 0.762(5) 1 d D . P D 5
B2A B 0.6013(8) 0.8282(8) 0.2797(8) 0.060(3) Uani 0.238(5) 1 d D . P D 6
F5A F 0.6682(7) 0.7764(7) 0.2816(5) 0.066(2) Uani 0.238(5) 1 d D . P D 6
F6A F 0.6591(9) 0.8884(10) 0.3161(7) 0.169(7) Uani 0.238(5) 1 d D . P D 6
F7A F 0.5457(8) 0.8871(8) 0.2334(7) 0.131(5) Uani 0.238(5) 1 d D . P D 6
F8A F 0.5395(7) 0.7853(8) 0.3287(8) 0.153(6) Uani 0.238(5) 1 d D . P D 6
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'
B B 0.0013 0.0007 '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'
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
N18 Fe1 N17 176.36(5) . . ?
N18 Fe1 N4 90.92(5) . . ?
N17 Fe1 N4 87.48(5) . . ?
N18 Fe1 N16 87.96(5) . . ?
N17 Fe1 N16 95.31(5) . . ?
N4 Fe1 N16 90.31(5) . . ?
N18 Fe1 N8 87.11(5) . . ?
N17 Fe1 N8 89.67(5) . . ?
N4 Fe1 N8 91.53(5) . . ?
N16 Fe1 N8 174.76(5) . . ?
N18 Fe1 N12 93.77(5) . . ?
N17 Fe1 N12 88.00(5) . . ?
N4 Fe1 N12 174.58(5) . . ?
N16 Fe1 N12 87.14(5) . . ?
N8 Fe1 N12 91.42(5) . . ?
C1 N1 N2 108.84(12) . . ?
C1 N1 C3 130.23(14) . . ?
N2 N1 C3 120.91(14) . . ?
N3 N2 N1 106.34(13) . . ?
N2 N3 N4 110.21(13) . . ?
C1 N4 N3 106.39(12) . . ?
C1 N4 Fe1 128.58(10) . . ?
N3 N4 Fe1 124.85(10) . . ?
C2 N5 N6 109.0(4) . . ?
C2 N5 N6A 104.4(4) . . ?
C2 N5 C3 131.25(15) . 2_645 ?
N6 N5 C3 117.8(5) . 2_645 ?
N7 N6 N5 105.3(6) . . ?
N6 N7 N8 110.9(7) . . ?
N7A N6A N5 108.6(6) . . ?
N6A N7A N8 108.7(6) . . ?
C2 N8 N7A 106.1(4) . . ?
C2 N8 N7 103.1(4) . . ?
C2 N8 Fe1 132.46(11) . . ?
N7A N8 Fe1 121.0(3) . . ?
N7 N8 Fe1 121.8(3) . . ?
N4 C1 N1 108.22(13) . . ?
N4 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
N8 C2 N5 110.05(15) . . ?
N8 C2 H2 125.0 . . ?
N5 C2 H2 125.0 . . ?
N1 C3 N5 110.86(13) . 2_655 ?
N1 C3 H3A 109.5 . . ?
N5 C3 H3A 109.5 2_655 . ?
N1 C3 H3B 109.5 . . ?
N5 C3 H3B 109.5 2_655 . ?
H3A C3 H3B 108.1 . . ?
C4 N9 N10 108.9(4) . . ?
C4 N9 N10A 104.3(10) . . ?
C4 N9 C6 131.54(16) . . ?
N10 N9 C6 119.5(4) . . ?
N10A N9 C6 121.9(10) . . ?
N11 N10 N9 104.5(7) . . ?
N10 N11 N12 112.1(6) . . ?
N11A N10A N9 113.1(19) . . ?
N10A N11A N12 103.8(18) . . ?
C4 N12 N11 104.9(3) . . ?
C4 N12 N11A 107.7(8) . . ?
C4 N12 Fe1 131.80(12) . . ?
N11 N12 Fe1 123.3(3) . . ?
N11A N12 Fe1 118.4(9) . . ?
C5 N13 N14 108.17(13) . . ?
C5 N13 C6 130.83(16) . 2_755 ?
N14 N13 C6 120.77(15) . 2_755 ?
N15 N14 N13 106.90(14) . . ?
N14 N15 N16 110.23(14) . . ?
C5 N16 N15 106.06(13) . . ?
C5 N16 Fe1 128.24(11) . . ?
N15 N16 Fe1 124.35(10) . . ?
N12 C4 N9 109.37(16) . . ?
N12 C4 H4 125.3 . . ?
N9 C4 H4 125.3 . . ?
N16 C5 N13 108.64(15) . . ?
N16 C5 H5 125.7 . . ?
N13 C5 H5 125.7 . . ?
N13 C6 N9 111.43(13) 2_745 . ?
N13 C6 H6B 109.3 2_745 . ?
N9 C6 H6B 109.3 . . ?
N13 C6 H6A 109.3 2_745 . ?
N9 C6 H6A 109.3 . . ?
H6B C6 H6A 108.0 . . ?
C7 N17 Fe1 172.84(13) . . ?
N17 C7 C8 179.25(18) . . ?
C7 C8 C9 112.07(15) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.72(16) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C10 112.62(19) . 3_655 ?
C9 C10 H10A 109.1 . . ?
C10 C10 H10A 109.1 3_655 . ?
C9 C10 H10B 109.1 . . ?
C10 C10 H10B 109.1 3_655 . ?
H10A C10 H10B 107.8 . . ?
C11 N18 Fe1 173.16(13) . . ?
N18 C11 C12 177.37(17) . . ?
C11 C12 C13 110.09(14) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 113.02(14) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C14 111.54(17) . 3_756 ?
C13 C14 H14A 109.3 . . ?
C14 C14 H14A 109.3 3_756 . ?
C13 C14 H14B 109.3 . . ?
C14 C14 H14B 109.3 3_756 . ?
H14A C14 H14B 108.0 . . ?
N19 C15 C16 178.6(3) . . ?
C15 C16 C17 113.6(2) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 113.38(19) . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
H17B C17 H17A 107.7 . . ?
C19 C18 C17 114.51(19) . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
H18B C18 H18A 107.6 . . ?
C18 C19 C20 113.60(19) . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
H19B C19 H19A 107.7 . . ?
C19 C20 C21 112.74(19) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 112.4(2) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N20 C22 C21 178.4(3) . . ?
F2A B1 F1A 108.6(7) . . ?
F2A B1 F4A 104.3(11) . . ?
F1A B1 F4A 114.3(7) . . ?
F2 B1 F3 108.8(6) . . ?
F2 B1 F1 109.4(5) . . ?
F3 B1 F1 110.5(6) . . ?
F2A B1 F3A 106.6(7) . . ?
F1A B1 F3A 111.5(7) . . ?
F4A B1 F3A 110.9(6) . . ?
F2 B1 F4 114.8(8) . . ?
F3 B1 F4 108.6(5) . . ?
F1 B1 F4 104.6(5) . . ?
F5 B2 F6 103.4(5) . . ?
F5 B2 F7 112.0(5) . . ?
F6 B2 F7 114.2(6) . . ?
F5 B2 F8 104.9(6) . . ?
F6 B2 F8 111.4(4) . . ?
F7 B2 F8 110.4(4) . . ?
F5A B2A F6A 85.8(11) . . ?
F5A B2A F7A 142.4(14) . . ?
F6A B2A F7A 102.7(11) . . ?
F5A B2A F8A 103.9(12) . . ?
F6A B2A F8A 109.6(11) . . ?
F7A B2A F8A 107.3(10) . . ?
B2A F5A F6A 50.3(7) . . ?
B2A F6A F5A 43.9(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
Fe1 N18 2.1370(14) . ?
Fe1 N17 2.1599(14) . ?
Fe1 N4 2.1667(12) . ?
Fe1 N16 2.1709(13) . ?
Fe1 N8 2.1723(13) . ?
Fe1 N12 2.1731(13) . ?
N1 C1 1.3271(19) . ?
N1 N2 1.347(2) . ?
N1 C3 1.4468(19) . ?
N2 N3 1.287(2) . ?
N3 N4 1.3608(18) . ?
N4 C1 1.3092(19) . ?
N5 C2 1.315(2) . ?
N5 N6 1.329(8) . ?
N5 N6A 1.365(8) . ?
N5 C3 1.452(2) 2_645 ?
N6 N7 1.291(11) . ?
N7 N8 1.392(8) . ?
N6A N7A 1.273(11) . ?
N7A N8 1.341(8) . ?
N8 C2 1.295(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N9 C4 1.321(2) . ?
N9 N10 1.342(9) . ?
N9 N10A 1.35(2) . ?
N9 C6 1.454(2) . ?
N10 N11 1.293(11) . ?
N11 N12 1.346(7) . ?
N10A N11A 1.27(3) . ?
N11A N12 1.408(19) . ?
N12 C4 1.297(2) . ?
N13 C5 1.325(2) . ?
N13 N14 1.346(2) . ?
N13 C6 1.449(2) 2_755 ?
N14 N15 1.282(2) . ?
N15 N16 1.356(2) . ?
N16 C5 1.312(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
N17 C7 1.136(2) . ?
C7 C8 1.459(2) . ?
C8 C9 1.533(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.530(3) 3_655 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N18 C11 1.141(2) . ?
C11 C12 1.457(2) . ?
C12 C13 1.532(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.525(3) 3_756 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N19 C15 1.131(3) . ?
N20 C22 1.130(3) . ?
C15 C16 1.458(3) . ?
C16 C17 1.506(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(3) . ?
C17 H17B 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C19 1.504(3) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.515(3) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 C21 1.516(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.457(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
B1 F2A 1.325(9) . ?
B1 F1A 1.330(9) . ?
B1 F4A 1.333(15) . ?
B1 F2 1.334(8) . ?
B1 F3 1.342(7) . ?
B1 F1 1.391(6) . ?
B1 F3A 1.391(6) . ?
B1 F4 1.427(11) . ?
B2 F5 1.225(8) . ?
B2 F6 1.288(7) . ?
B2 F7 1.333(4) . ?
B2 F8 1.374(6) . ?
B2A F5A 1.186(12) . ?
B2A F6A 1.317(12) . ?
B2A F7A 1.383(13) . ?
B2A F8A 1.431(15) . ?
F5A F6A 1.707(18) . ?
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
C1 N1 N2 N3 0.12(19) . . . . ?
C3 N1 N2 N3 -178.30(15) . . . . ?
N1 N2 N3 N4 0.3(2) . . . . ?
N2 N3 N4 C1 -0.6(2) . . . . ?
N2 N3 N4 Fe1 174.79(12) . . . . ?
C2 N5 N6 N7 -8.6(12) . . . . ?
C3 N5 N6 N7 -174.1(6) 2_645 . . . ?
N5 N6 N7 N8 1.0(9) . . . . ?
C2 N5 N6A N7A 8.1(6) . . . . ?
C3 N5 N6A N7A 178.5(4) 2_645 . . . ?
N5 N6A N7A N8 0.6(7) . . . . ?
N6A N7A N8 C2 -9.3(7) . . . . ?
N6A N7A N8 Fe1 177.7(4) . . . . ?
N6 N7 N8 C2 6.9(10) . . . . ?
N6 N7 N8 Fe1 170.6(7) . . . . ?
N3 N4 C1 N1 0.64(17) . . . . ?
Fe1 N4 C1 N1 -174.50(10) . . . . ?
N2 N1 C1 N4 -0.49(18) . . . . ?
C3 N1 C1 N4 177.75(14) . . . . ?
N7A N8 C2 N5 14.7(6) . . . . ?
N7 N8 C2 N5 -12.2(13) . . . . ?
Fe1 N8 C2 N5 -173.36(11) . . . . ?
N6 N5 C2 N8 13.6(15) . . . . ?
N6A N5 C2 N8 -14.2(5) . . . . ?
C3 N5 C2 N8 176.56(16) 2_645 . . . ?
C1 N1 C3 N5 98.78(19) . . . 2_655 ?
N2 N1 C3 N5 -83.17(19) . . . 2_655 ?
C4 N9 N10 N11 -2.9(8) . . . . ?
C6 N9 N10 N11 178.1(6) . . . . ?
N9 N10 N11 N12 -0.2(9) . . . . ?
C4 N9 N10A N11A 12(3) . . . . ?
C6 N9 N10A N11A 176.4(17) . . . . ?
N9 N10A N11A N12 -5(3) . . . . ?
N10 N11 N12 C4 3.2(9) . . . . ?
N10 N11 N12 Fe1 -175.5(5) . . . . ?
N10A N11A N12 C4 -3(2) . . . . ?
N10A N11A N12 Fe1 -168.9(18) . . . . ?
C5 N13 N14 N15 0.27(19) . . . . ?
C6 N13 N14 N15 175.27(15) 2_755 . . . ?
N13 N14 N15 N16 -0.2(2) . . . . ?
N14 N15 N16 C5 0.0(2) . . . . ?
N14 N15 N16 Fe1 -167.62(12) . . . . ?
N11 N12 C4 N9 -4.9(7) . . . . ?
N11A N12 C4 N9 10.7(18) . . . . ?
Fe1 N12 C4 N9 173.59(11) . . . . ?
N10 N9 C4 N12 5.1(6) . . . . ?
N10A N9 C4 N12 -13(2) . . . . ?
C6 N9 C4 N12 -176.02(15) . . . . ?
N15 N16 C5 N13 0.14(18) . . . . ?
Fe1 N16 C5 N13 167.14(10) . . . . ?
N14 N13 C5 N16 -0.25(18) . . . . ?
C6 N13 C5 N16 -174.57(14) 2_755 . . . ?
C4 N9 C6 N13 -90.9(2) . . . 2_745 ?
N10 N9 C6 N13 87.9(7) . . . 2_745 ?
N10A N9 C6 N13 109(3) . . . 2_745 ?
C7 C8 C9 C10 -65.1(2) . . . . ?
C8 C9 C10 C10 -179.37(18) . . . 3_655 ?
C11 C12 C13 C14 -61.8(2) . . . . ?
C12 C13 C14 C14 -174.30(17) . . . 3_756 ?
C15 C16 C17 C18 -171.7(2) . . . . ?
C16 C17 C18 C19 -173.3(2) . . . . ?
C17 C18 C19 C20 -178.5(2) . . . . ?
C18 C19 C20 C21 -175.0(2) . . . . ?
C19 C20 C21 C22 -173.2(2) . . . . ?
F7A B2A F5A F6A 105(2) . . . . ?
F8A B2A F5A F6A -109.1(12) . . . . ?
F7A B2A F6A F5A -142.9(15) . . . . ?
F8A B2A F6A F5A 103.3(13) . . . . ?
