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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/7/71/55/7715502.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_7715502
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                 94.9421(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8300(3)
_cell_length_b                   13.8083(3)
_cell_length_c                   18.0906(4)
_cell_measurement_reflns_used    12765
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      36.2370
_cell_measurement_theta_min      3.3160
_cell_volume                     3441.90(13)
_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      100(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_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  0.0389
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       22
_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       -27
_diffrn_reflns_number            52164
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.488
_diffrn_reflns_theta_min         2.983
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84701
_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    1.556
_exptl_crystal_description       polyhedron
_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         1.103
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         16003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+2.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11804
_reflns_number_total             16003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00462k2.cif
_cod_data_source_block           4_1_rb22_136a4_98_mtk24_cd_2a_1_100k
_cod_depositor_comments
'Adding full bibliography for 7715495--7715502.cif.'
_cod_original_cell_volume        3441.90(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715502
_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   0.924
_shelx_estimated_absorpt_t_max   0.974
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 0.75131(2) 0.17231(2) 0.24821(2) 0.01019(4) Uani 1 1 d . . . . .
N1 N 0.64989(8) 0.45086(8) 0.25639(6) 0.01550(19) Uani 1 1 d . . . . .
N2 N 0.64850(11) 0.42575(10) 0.32841(7) 0.0257(3) Uani 1 1 d . . . . .
N3 N 0.67702(11) 0.33723(10) 0.33383(7) 0.0248(3) Uani 1 1 d . . . . .
N4 N 0.69774(8) 0.30362(8) 0.26601(6) 0.01363(18) Uani 1 1 d . . . . .
N5 N 0.48138(8) 0.05984(9) 0.27792(7) 0.0165(2) Uani 1 1 d . . . . .
N6 N 0.53577(10) 0.01929(11) 0.33545(8) 0.0269(3) Uani 1 1 d . . . . .
N7 N 0.62368(10) 0.04810(11) 0.33087(8) 0.0259(3) Uani 1 1 d . . . . .
N8 N 0.62766(8) 0.10826(8) 0.27104(6) 0.01420(18) Uani 1 1 d . . . . .
C1 C 0.67989(9) 0.37527(10) 0.21892(7) 0.0149(2) Uani 1 1 d . . . . .
H1 H 0.687146 0.373371 0.167200 0.018 Uiso 1 1 calc R U . . .
C2 C 0.53926(9) 0.11316(10) 0.23888(7) 0.0154(2) Uani 1 1 d . . . . .
H2 H 0.519686 0.148673 0.195158 0.018 Uiso 1 1 calc R U . . .
C3 C 0.62326(10) 0.54753(10) 0.23057(9) 0.0187(2) Uani 1 1 d . . . . .
H3A H 0.649946 0.559298 0.182316 0.022 Uiso 1 1 calc R U . . .
H3B H 0.652046 0.595784 0.266482 0.022 Uiso 1 1 calc R U . . .
N9 N 0.85336(8) -0.10458(8) 0.22035(7) 0.0165(2) Uani 1 1 d . . . . .
N10 N 0.86791(12) -0.06358(10) 0.15438(8) 0.0283(3) Uani 1 1 d . . . . .
N11 N 0.84101(12) 0.02515(10) 0.15782(8) 0.0282(3) Uani 1 1 d . . . . .
N12 N 0.80758(8) 0.04328(8) 0.22564(6) 0.01476(19) Uani 1 1 d . . . . .
N13 N 1.02924(8) 0.27244(8) 0.24143(7) 0.01501(19) Uani 1 1 d . . . . .
N14 N 1.00363(9) 0.26205(11) 0.16822(7) 0.0235(3) Uani 1 1 d . . . . .
N15 N 0.91376(9) 0.23739(11) 0.16158(7) 0.0230(2) Uani 1 1 d . . . . .
N16 N 0.87957(8) 0.23033(8) 0.22997(6) 0.01322(18) Uani 1 1 d . . . . .
C4 C 0.81632(9) -0.03782(9) 0.26314(8) 0.0159(2) Uani 1 1 d . . . . .
H4 H 0.799210 -0.047467 0.312349 0.019 Uiso 1 1 calc R U . . .
C5 C 0.95241(9) 0.25262(10) 0.27846(8) 0.0160(2) Uani 1 1 d . . . . .
H5 H 0.950609 0.254298 0.330822 0.019 Uiso 1 1 calc R U . . .
C6 C 0.87092(10) -0.20734(10) 0.23163(9) 0.0188(2) Uani 1 1 d . . . . .
H6A H 0.855347 -0.241911 0.184154 0.023 Uiso 1 1 calc R U . . .
H6B H 0.827246 -0.232226 0.267833 0.023 Uiso 1 1 calc R U . . .
N17 N 0.70324(8) 0.18275(8) 0.14474(6) 0.01417(19) Uani 1 1 d . . . . .
C7 C 0.67587(9) 0.18475(10) 0.08326(7) 0.0154(2) Uani 1 1 d . . . . .
C8 C 0.63996(11) 0.18586(11) 0.00481(7) 0.0192(2) Uani 1 1 d . . . . .
H8A H 0.688146 0.154250 -0.024664 0.023 Uiso 1 1 calc R U . . .
H8B H 0.632410 0.253786 -0.012230 0.023 Uiso 1 1 calc R U . . .
C9 C 0.54208(10) 0.13328(10) -0.00882(8) 0.0186(2) Uani 1 1 d . . . . .
H9A H 0.495086 0.162939 0.022744 0.022 Uiso 1 1 calc R U . . .
H9B H 0.516902 0.142529 -0.061247 0.022 Uiso 1 1 calc R U . . .
C10 C 0.54888(10) 0.02545(10) 0.00764(8) 0.0179(2) Uani 1 1 d . . . . .
H10A H 0.572665 0.015934 0.060333 0.021 Uiso 1 1 calc R U . . .
H10B H 0.596536 -0.004291 -0.023304 0.021 Uiso 1 1 calc R U . . .
N18 N 0.79450(8) 0.16292(8) 0.35259(6) 0.01440(19) Uani 1 1 d . . . . .
C11 C 0.81354(9) 0.16561(10) 0.41546(7) 0.0151(2) Uani 1 1 d . . . . .
C12 C 0.84290(10) 0.16825(11) 0.49478(7) 0.0189(2) Uani 1 1 d . . . . .
H12A H 0.796237 0.130643 0.521830 0.023 Uiso 1 1 calc R U . . .
H12B H 0.842364 0.236012 0.512623 0.023 Uiso 1 1 calc R U . . .
C13 C 0.94446(11) 0.12578(11) 0.51047(8) 0.0222(3) Uani 1 1 d . . . . .
H13A H 0.990694 0.164281 0.483660 0.027 Uiso 1 1 calc R U . . .
H13B H 0.964220 0.131180 0.564221 0.027 Uiso 1 1 calc R U . . .
C14 C 0.95058(10) 0.02134(11) 0.48754(8) 0.0189(2) Uani 1 1 d . . . . .
H14A H 0.939095 0.016464 0.432893 0.023 Uiso 1 1 calc R U . . .
H14B H 0.899401 -0.016292 0.509673 0.023 Uiso 1 1 calc R U . . .
N19 N 0.91559(15) 1.13370(12) -0.07586(10) 0.0405(4) Uani 1 1 d . . . . .
N20 N 0.62170(12) 0.43050(12) 0.03776(9) 0.0313(3) Uani 1 1 d . . . . .
C15 C 0.91300(14) 1.05116(14) -0.07860(10) 0.0306(3) Uani 1 1 d . . . . .
C16 C 0.90765(13) 0.94547(13) -0.07954(11) 0.0302(3) Uani 1 1 d . . . . .
H16A H 0.963643 0.918655 -0.048345 0.036 Uiso 1 1 calc R U . . .
H16B H 0.911688 0.922042 -0.130907 0.036 Uiso 1 1 calc R U . . .
C17 C 0.81363(13) 0.90908(13) -0.05084(10) 0.0307(3) Uani 1 1 d . . . . .
H17A H 0.804980 0.940245 -0.002566 0.037 Uiso 1 1 calc R U . . .
H17B H 0.758189 0.928179 -0.086104 0.037 Uiso 1 1 calc R U . . .
C18 C 0.81319(13) 0.79984(13) -0.04118(11) 0.0315(4) Uani 1 1 d . . . . .
H18A H 0.862844 0.781846 -0.000813 0.038 Uiso 1 1 calc R U . . .
H18B H 0.831393 0.769096 -0.087431 0.038 Uiso 1 1 calc R U . . .
C19 C 0.71528(13) 0.76043(14) -0.02303(11) 0.0322(4) Uani 1 1 d . . . . .
H19A H 0.695480 0.793488 0.021822 0.039 Uiso 1 1 calc R U . . .
H19B H 0.666213 0.775425 -0.064569 0.039 Uiso 1 1 calc R U . . .
C20 C 0.71680(13) 0.65199(14) -0.00973(11) 0.0309(3) Uani 1 1 d . . . . .
H20A H 0.761353 0.637288 0.034647 0.037 Uiso 1 1 calc R U . . .
H20B H 0.741830 0.619011 -0.052774 0.037 Uiso 1 1 calc R U . . .
C21 C 0.61534(13) 0.61279(14) 0.00178(12) 0.0328(4) Uani 1 1 d . . . . .
H21A H 0.587785 0.650085 0.041725 0.039 Uiso 1 1 calc R U . . .
H21B H 0.572388 0.622022 -0.044355 0.039 Uiso 1 1 calc R U . . .
C22 C 0.61779(13) 0.51003(14) 0.02143(10) 0.0298(3) Uani 1 1 d . . . . .
B1 B 0.88380(12) 0.53881(12) 0.18733(11) 0.0220(3) Uani 1 1 d . . . . .
F1 F 0.8133(4) 0.4888(5) 0.1412(3) 0.0309(9) Uani 0.68(3) 1 d . . P A 3
F2 F 0.9553(4) 0.4772(3) 0.2146(3) 0.0509(11) Uani 0.68(3) 1 d . . P A 3
F3 F 0.9226(5) 0.6112(4) 0.1467(4) 0.0425(13) Uani 0.68(3) 1 d . . P A 3
F4 F 0.8326(9) 0.5821(7) 0.2430(6) 0.0227(8) Uani 0.68(3) 1 d . . P A 3
F1A F 0.832(2) 0.4724(19) 0.1494(12) 0.068(4) Uani 0.32(3) 1 d . . P A 4
F2A F 0.9671(13) 0.498(2) 0.2210(11) 0.089(5) Uani 0.32(3) 1 d . . P A 4
F3A F 0.9131(10) 0.6127(8) 0.1406(6) 0.0267(19) Uani 0.32(3) 1 d . . P A 4
F4A F 0.845(2) 0.5772(18) 0.2485(14) 0.034(4) Uani 0.32(3) 1 d . . P A 4
B2 B 0.60439(16) 0.81275(16) 0.22600(19) 0.0455(7) Uani 1 1 d . . . B 5
F5 F 0.67191(9) 0.78766(13) 0.28253(9) 0.0589(4) Uani 1 1 d . . . B 5
F6 F 0.60417(18) 0.74327(11) 0.17166(11) 0.0896(7) Uani 1 1 d . . . B 5
F7 F 0.62311(10) 0.90330(9) 0.19881(9) 0.0528(4) Uani 1 1 d . . . B 5
F8 F 0.51564(9) 0.81342(11) 0.25710(16) 0.0957(8) Uani 1 1 d . . . B 5
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 177.86(5) . . ?
N18 Fe1 N4 89.49(5) . . ?
N17 Fe1 N4 89.26(5) . . ?
N18 Fe1 N16 89.10(5) . . ?
N17 Fe1 N16 92.64(4) . . ?
N4 Fe1 N16 90.55(4) . . ?
N18 Fe1 N8 88.07(5) . . ?
N17 Fe1 N8 90.24(5) . . ?
N4 Fe1 N8 91.86(5) . . ?
N16 Fe1 N8 176.27(5) . . ?
N18 Fe1 N12 92.68(5) . . ?
N17 Fe1 N12 88.64(5) . . ?
N4 Fe1 N12 177.08(5) . . ?
N16 Fe1 N12 87.53(4) . . ?
N8 Fe1 N12 90.17(5) . . ?
C1 N1 N2 108.73(11) . . ?
C1 N1 C3 129.75(12) . . ?
N2 N1 C3 121.51(12) . . ?
N3 N2 N1 106.74(12) . . ?
N2 N3 N4 109.97(12) . . ?
C1 N4 N3 106.52(11) . . ?
C1 N4 Fe1 129.10(9) . . ?
N3 N4 Fe1 124.31(9) . . ?
C2 N5 N6 108.46(11) . . ?
C2 N5 C3 130.30(12) . 2_645 ?
N6 N5 C3 121.08(12) . 2_645 ?
N7 N6 N5 106.74(12) . . ?
N6 N7 N8 109.92(12) . . ?
C2 N8 N7 106.43(11) . . ?
C2 N8 Fe1 131.88(9) . . ?
N7 N8 Fe1 121.67(9) . . ?
N4 C1 N1 108.04(11) . . ?
N4 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
N8 C2 N5 108.43(12) . . ?
N8 C2 H2 125.8 . . ?
N5 C2 H2 125.8 . . ?
N1 C3 N5 111.39(11) . 2_655 ?
N1 C3 H3A 109.3 . . ?
N5 C3 H3A 109.3 2_655 . ?
N1 C3 H3B 109.3 . . ?
N5 C3 H3B 109.3 2_655 . ?
H3A C3 H3B 108.0 . . ?
C4 N9 N10 108.47(11) . . ?
C4 N9 C6 131.46(12) . . ?
N10 N9 C6 119.87(12) . . ?
N11 N10 N9 106.93(12) . . ?
N10 N11 N12 109.83(12) . . ?
C4 N12 N11 106.52(11) . . ?
C4 N12 Fe1 132.54(10) . . ?
N11 N12 Fe1 120.82(9) . . ?
C5 N13 N14 108.57(11) . . ?
C5 N13 C6 130.36(12) . 2_755 ?
N14 N13 C6 120.80(12) . 2_755 ?
N15 N14 N13 106.87(11) . . ?
N14 N15 N16 110.00(12) . . ?
C5 N16 N15 106.42(11) . . ?
C5 N16 Fe1 128.58(9) . . ?
N15 N16 Fe1 124.03(9) . . ?
N12 C4 N9 108.25(12) . . ?
N12 C4 H4 125.9 . . ?
N9 C4 H4 125.9 . . ?
N16 C5 N13 108.13(12) . . ?
N16 C5 H5 125.9 . . ?
N13 C5 H5 125.9 . . ?
N9 C6 N13 112.22(11) . 2_745 ?
N9 C6 H6A 109.2 . . ?
N13 C6 H6A 109.2 2_745 . ?
N9 C6 H6B 109.2 . . ?
N13 C6 H6B 109.2 2_745 . ?
H6A C6 H6B 107.9 . . ?
C7 N17 Fe1 177.01(11) . . ?
N17 C7 C8 179.06(15) . . ?
C7 C8 C9 111.80(11) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.11(12) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C10 112.11(14) . 3_655 ?
C9 C10 H10A 109.2 . . ?
C10 C10 H10A 109.2 3_655 . ?
C9 C10 H10B 109.2 . . ?
C10 C10 H10B 109.2 3_655 . ?
H10A C10 H10B 107.9 . . ?
C11 N18 Fe1 172.61(11) . . ?
N18 C11 C12 177.10(14) . . ?
C11 C12 C13 110.32(12) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 112.94(12) . . ?
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 111.11(15) . 3_756 ?
C13 C14 H14A 109.4 . . ?
C14 C14 H14A 109.4 3_756 . ?
C13 C14 H14B 109.4 . . ?
C14 C14 H14B 109.4 3_756 . ?
H14A C14 H14B 108.0 . . ?
N19 C15 C16 177.8(2) . . ?
C15 C16 C17 111.63(15) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 112.22(14) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 113.12(15) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 112.77(15) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 111.68(14) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.89(15) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N20 C22 C21 178.4(2) . . ?
F1A B1 F2A 110.0(9) . . ?
F2 B1 F3 110.0(4) . . ?
F1A B1 F4A 116.7(14) . . ?
F2A B1 F4A 100.1(18) . . ?
F1A B1 F3A 111.3(11) . . ?
F2A B1 F3A 106.8(10) . . ?
F4A B1 F3A 110.9(11) . . ?
F2 B1 F1 110.6(3) . . ?
F3 B1 F1 108.7(4) . . ?
F2 B1 F4 113.5(6) . . ?
F3 B1 F4 108.4(5) . . ?
F1 B1 F4 105.4(5) . . ?
F5 B2 F6 108.50(19) . . ?
F5 B2 F7 111.08(18) . . ?
F6 B2 F7 111.6(3) . . ?
F5 B2 F8 105.5(3) . . ?
F6 B2 F8 110.2(2) . . ?
F7 B2 F8 109.73(18) . . ?
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 1.9351(12) . ?
Fe1 N17 1.9371(12) . ?
Fe1 N4 1.9954(11) . ?
Fe1 N16 1.9995(11) . ?
Fe1 N8 1.9997(11) . ?
Fe1 N12 2.0004(11) . ?
N1 C1 1.3302(17) . ?
N1 N2 1.3500(17) . ?
N1 C3 1.4511(18) . ?
N2 N3 1.2855(19) . ?
N3 N4 1.3649(16) . ?
N4 C1 1.3149(17) . ?
N5 C2 1.3339(17) . ?
N5 N6 1.3520(18) . ?
N5 C3 1.4520(17) 2_645 ?
N6 N7 1.2886(18) . ?
N7 N8 1.3692(17) . ?
N8 C2 1.3097(16) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N9 C4 1.3341(17) . ?
N9 N10 1.3515(18) . ?
N9 C6 1.4510(17) . ?
N10 N11 1.2835(19) . ?
N11 N12 1.3710(17) . ?
N12 C4 1.3094(17) . ?
N13 C5 1.3324(17) . ?
N13 N14 1.3488(17) . ?
N13 C6 1.4512(17) 2_755 ?
N14 N15 1.2843(17) . ?
N15 N16 1.3655(16) . ?
N16 C5 1.3142(17) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N17 C7 1.1439(17) . ?
C7 C8 1.4627(19) . ?
C8 C9 1.5371(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.520(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.528(3) 3_655 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N18 C11 1.1457(17) . ?
C11 C12 1.4578(19) . ?
C12 C13 1.526(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.521(3) 3_756 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N19 C15 1.141(3) . ?
N20 C22 1.137(2) . ?
C15 C16 1.461(3) . ?
C16 C17 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.535(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.462(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
B1 F1A 1.320(15) . ?
B1 F2 1.364(5) . ?
B1 F2A 1.377(13) . ?
B1 F3 1.377(6) . ?
B1 F4A 1.38(2) . ?
B1 F3A 1.407(10) . ?
B1 F1 1.408(6) . ?
B1 F4 1.412(8) . ?
B2 F5 1.369(3) . ?
B2 F6 1.373(3) . ?
B2 F7 1.376(3) . ?
B2 F8 1.394(3) . ?
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 0.01(17) . . . . ?
C3 N1 N2 N3 -178.90(13) . . . . ?
N1 N2 N3 N4 0.29(18) . . . . ?
N2 N3 N4 C1 -0.48(17) . . . . ?
N2 N3 N4 Fe1 176.58(11) . . . . ?
C2 N5 N6 N7 0.24(18) . . . . ?
C3 N5 N6 N7 -175.72(14) 2_645 . . . ?
N5 N6 N7 N8 0.59(19) . . . . ?
N6 N7 N8 C2 -1.21(18) . . . . ?
N6 N7 N8 Fe1 177.31(11) . . . . ?
N3 N4 C1 N1 0.47(15) . . . . ?
Fe1 N4 C1 N1 -176.40(9) . . . . ?
N2 N1 C1 N4 -0.31(15) . . . . ?
C3 N1 C1 N4 178.48(12) . . . . ?
N7 N8 C2 N5 1.33(16) . . . . ?
Fe1 N8 C2 N5 -176.98(10) . . . . ?
N6 N5 C2 N8 -1.01(16) . . . . ?
C3 N5 C2 N8 174.45(13) 2_645 . . . ?
C1 N1 C3 N5 102.63(16) . . . 2_655 ?
N2 N1 C3 N5 -78.71(16) . . . 2_655 ?
C4 N9 N10 N11 0.43(18) . . . . ?
C6 N9 N10 N11 175.75(13) . . . . ?
N9 N10 N11 N12 -0.62(19) . . . . ?
N10 N11 N12 C4 0.60(18) . . . . ?
N10 N11 N12 Fe1 -175.93(11) . . . . ?
C5 N13 N14 N15 0.46(17) . . . . ?
C6 N13 N14 N15 175.04(13) 2_755 . . . ?
N13 N14 N15 N16 -0.61(17) . . . . ?
N14 N15 N16 C5 0.54(17) . . . . ?
N14 N15 N16 Fe1 -169.01(10) . . . . ?
N11 N12 C4 N9 -0.32(15) . . . . ?
Fe1 N12 C4 N9 175.64(9) . . . . ?
N10 N9 C4 N12 -0.05(16) . . . . ?
C6 N9 C4 N12 -174.65(13) . . . . ?
N15 N16 C5 N13 -0.23(15) . . . . ?
Fe1 N16 C5 N13 168.68(9) . . . . ?
N14 N13 C5 N16 -0.13(15) . . . . ?
C6 N13 C5 N16 -174.02(12) 2_755 . . . ?
C4 N9 C6 N13 -97.41(17) . . . 2_745 ?
N10 N9 C6 N13 88.50(16) . . . 2_745 ?
C7 C8 C9 C10 -65.34(16) . . . . ?
C8 C9 C10 C10 -178.97(14) . . . 3_655 ?
C11 C12 C13 C14 -61.42(17) . . . . ?
C12 C13 C14 C14 -173.21(15) . . . 3_756 ?
C15 C16 C17 C18 -171.90(16) . . . . ?
C16 C17 C18 C19 -171.97(16) . . . . ?
C17 C18 C19 C20 -177.16(16) . . . . ?
C18 C19 C20 C21 -175.07(16) . . . . ?
C19 C20 C21 C22 -174.71(16) . . . . ?
