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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/7/71/54/7715496.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_7715496
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
;
C22 H36 Fe N18, 2(B F4)
;
_chemical_formula_sum            'C22 H36 B2 F8 Fe N18'
_chemical_formula_weight         782.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                110.127(13)
_cell_angle_beta                 99.834(13)
_cell_angle_gamma                113.172(13)
_cell_formula_units_Z            1
_cell_length_a                   9.0817(13)
_cell_length_b                   10.250(2)
_cell_length_c                   11.7285(19)
_cell_measurement_reflns_used    3091
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      29.5320
_cell_measurement_theta_min      3.3540
_cell_volume                     881.1(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-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         3.335
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96468
_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    1.474
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0493
_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)+(0.0708P)²+0.0688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3430
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00462k2.cif
_cod_data_source_block           2_2_rb20_143_1f_1_300k
_cod_depositor_comments
'Adding full bibliography for 7715495--7715502.cif.'
_cod_database_code               7715496
_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   0.927
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.000000 0.000000 0.500000 0.03958(14) Uani 1 2 d S . P . .
N1 N -0.3253(3) -0.3145(3) 0.0996(2) 0.0755(7) Uani 1 1 d . . . . .
N2 N -0.2851(3) -0.1706(3) 0.1154(2) 0.0620(5) Uani 1 1 d . . . . .
N3 N -0.1933(3) -0.0610(2) 0.2328(2) 0.0594(5) Uani 1 1 d . . . . .
N4 N -0.1715(2) -0.1338(2) 0.30041(18) 0.0494(4) Uani 1 1 d . . . . .
C1 C -0.2524(4) -0.2879(3) 0.2173(3) 0.0661(7) Uani 1 1 d . . . . .
H1 H -0.256522 -0.367255 0.240193 0.079 Uiso 1 1 calc R U . . .
C2 C -0.3297(4) -0.1355(4) 0.0083(3) 0.0850(9) Uani 1 1 d . . . . .
H2A H -0.300334 -0.024337 0.042306 0.102 Uiso 1 1 calc R U . . .
H2B H -0.452183 -0.199875 -0.039243 0.102 Uiso 1 1 calc R U . . .
C3 C -0.2351(5) -0.1700(4) -0.0824(3) 0.0914(10) Uani 1 1 d . . . . .
H3B H -0.278211 -0.284130 -0.123764 0.110 Uiso 0.768(15) 1 calc R U P A 1
H3A H -0.265168 -0.141442 -0.150122 0.110 Uiso 0.768(15) 1 calc R U P A 1
H3C H -0.265862 -0.155842 -0.158896 0.110 Uiso 0.232(15) 1 calc R U P A 2
H3D H -0.237842 -0.271541 -0.105131 0.110 Uiso 0.232(15) 1 calc R U P A 2
C4 C -0.0437(6) -0.0899(6) -0.0264(5) 0.0683(17) Uani 0.768(15) 1 d . . P A 1
H4B H -0.002288 -0.132795 -0.093105 0.082 Uiso 0.768(15) 1 calc R U P A 1
H4A H -0.011383 -0.115090 0.043214 0.082 Uiso 0.768(15) 1 calc R U P A 1
C4A C -0.053(3) -0.012(3) 0.040(2) 0.107(8) Uani 0.232(15) 1 d . . P A 2
H4D H -0.068272 0.079563 0.080670 0.128 Uiso 0.232(15) 1 calc R U P A 2
H4C H -0.009218 -0.038402 0.104709 0.128 Uiso 0.232(15) 1 calc R U P A 2
N5 N 0.3276(3) -0.2021(3) 0.4083(2) 0.0651(6) Uani 1 1 d . . . . .
N6 N 0.2977(2) -0.1565(2) 0.3190(2) 0.0546(5) Uani 1 1 d . . . . .
N7 N 0.2066(3) -0.0856(2) 0.33444(19) 0.0526(4) Uani 1 1 d . . . . .
N8 N 0.1723(2) -0.0837(2) 0.43919(17) 0.0461(4) Uani 1 1 d . . . . .
C5 C 0.2477(3) -0.1545(3) 0.4824(3) 0.0586(6) Uani 1 1 d . . . . .
H5 H 0.244046 -0.168461 0.556282 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3498(4) -0.1949(4) 0.2064(3) 0.0723(7) Uani 1 1 d . . . . .
H6A H 0.468074 -0.171346 0.234460 0.087 Uiso 1 1 calc R U . . .
H6B H 0.342420 -0.129112 0.165219 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2382(4) -0.3679(3) 0.1094(3) 0.0714(7) Uani 1 1 d . . . . .
H7A H 0.282646 -0.390634 0.039733 0.086 Uiso 1 1 calc R U . . .
H7B H 0.245483 -0.432656 0.151748 0.086 Uiso 1 1 calc R U . . .
C8 C 0.0532(4) -0.4157(3) 0.0518(3) 0.0665(7) Uani 1 1 d . . . . .
H8B H 0.005876 -0.401434 0.120491 0.080 Uiso 1 1 calc R U . . .
H8A H 0.046209 -0.345507 0.015479 0.080 Uiso 1 1 calc R U . . .
N9 N 0.1204(2) 0.2040(2) 0.47118(19) 0.0520(4) Uani 1 1 d . . . . .
C9 C 0.1795(3) 0.3110(3) 0.4533(2) 0.0491(5) Uani 1 1 d . . . . .
C10 C 0.2640(3) 0.4493(3) 0.4329(3) 0.0610(6) Uani 1 1 d . . . . .
H10A H 0.271011 0.541353 0.500241 0.073 Uiso 0.597(11) 1 calc R U P B 3
H10B H 0.197244 0.431640 0.349773 0.073 Uiso 0.597(11) 1 calc R U P B 3
H10C H 0.209672 0.514661 0.453886 0.073 Uiso 0.403(11) 1 calc R U P B 4
H10D H 0.251996 0.415219 0.342163 0.073 Uiso 0.403(11) 1 calc R U P B 4
C11 C 0.4459(5) 0.4822(7) 0.4354(6) 0.0548(17) Uani 0.597(11) 1 d . . P B 3
H11A H 0.438941 0.389961 0.368320 0.066 Uiso 0.597(11) 1 calc R U P B 3
H11B H 0.498110 0.571923 0.417287 0.066 Uiso 0.597(11) 1 calc R U P B 3
C11A C 0.4563(8) 0.5489(8) 0.5184(10) 0.054(2) Uani 0.403(11) 1 d . . P B 4
H11D H 0.509464 0.643589 0.506688 0.065 Uiso 0.403(11) 1 calc R U P B 4
H11C H 0.468839 0.582107 0.609209 0.065 Uiso 0.403(11) 1 calc R U P B 4
B1 B 0.7526(8) 0.3032(7) 0.2406(6) 0.0728(16) Uani 0.708(4) 1 d D . P C 5
F1 F 0.7903(12) 0.2548(9) 0.1337(7) 0.188(4) Uani 0.708(4) 1 d D . P C 5
F2 F 0.8942(5) 0.3585(9) 0.3381(7) 0.208(3) Uani 0.708(4) 1 d D . P C 5
F3 F 0.6288(5) 0.1891(4) 0.2502(4) 0.1182(12) Uani 0.708(4) 1 d D . P C 5
F4 F 0.7171(10) 0.4189(8) 0.2462(8) 0.164(3) Uani 0.708(4) 1 d D . P C 5
B1A B 0.7950(18) 0.3464(17) 0.2397(13) 0.0728(16) Uani 0.292(4) 1 d D . P C 6
F1A F 0.7301(14) 0.2353(18) 0.1162(9) 0.107(4) Uani 0.292(4) 1 d D . P C 6
F2A F 0.9403(12) 0.4817(14) 0.2830(12) 0.184(6) Uani 0.292(4) 1 d D . P C 6
F3A F 0.8236(16) 0.3054(14) 0.3340(12) 0.1182(12) Uani 0.292(4) 1 d D . P C 6
F4A F 0.6829(11) 0.4003(13) 0.2474(9) 0.072(3) Uani 0.292(4) 1 d D . P C 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
N9 Fe1 N9 180.0 2_556 . ?
N9 Fe1 N4 90.46(8) 2_556 2_556 ?
N9 Fe1 N4 89.54(8) . 2_556 ?
N9 Fe1 N4 89.54(8) 2_556 . ?
N9 Fe1 N4 90.46(8) . . ?
N4 Fe1 N4 180.0 2_556 . ?
N9 Fe1 N8 88.47(7) 2_556 . ?
N9 Fe1 N8 91.53(7) . . ?
N4 Fe1 N8 91.68(7) 2_556 . ?
N4 Fe1 N8 88.32(7) . . ?
N9 Fe1 N8 91.53(7) 2_556 2_556 ?
N9 Fe1 N8 88.47(7) . 2_556 ?
N4 Fe1 N8 88.32(7) 2_556 2_556 ?
N4 Fe1 N8 91.68(7) . 2_556 ?
N8 Fe1 N8 180.00(10) . 2_556 ?
C1 N1 N2 101.8(2) . . ?
N3 N2 N1 114.1(2) . . ?
N3 N2 C2 122.7(2) . . ?
N1 N2 C2 123.0(2) . . ?
N2 N3 N4 106.1(2) . . ?
N3 N4 C1 106.1(2) . . ?
N3 N4 Fe1 120.57(14) . . ?
C1 N4 Fe1 132.68(18) . . ?
N1 C1 N4 111.9(2) . . ?
N1 C1 H1 124.0 . . ?
N4 C1 H1 124.0 . . ?
N2 C2 C3 110.5(3) . . ?
N2 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 118.2(3) . . ?
C2 C3 C4A 87.0(8) . . ?
C4 C3 H3B 107.8 . . ?
C2 C3 H3B 107.8 . . ?
C4 C3 H3A 107.8 . . ?
C2 C3 H3A 107.8 . . ?
H3B C3 H3A 107.1 . . ?
C2 C3 H3C 114.2 . . ?
C4A C3 H3C 114.2 . . ?
C2 C3 H3D 114.2 . . ?
C4A C3 H3D 114.2 . . ?
H3C C3 H3D 111.3 . . ?
C3 C4 C4 113.8(4) . 2 ?
C3 C4 H4B 108.8 . . ?
C4 C4 H4B 108.8 2 . ?
C3 C4 H4A 108.8 . . ?
C4 C4 H4A 108.8 2 . ?
H4B C4 H4A 107.7 . . ?
C4A C4A C3 97(2) 2 . ?
C4A C4A H4D 112.3 2 . ?
C3 C4A H4D 112.3 . . ?
C4A C4A H4C 112.3 2 . ?
C3 C4A H4C 112.3 . . ?
H4D C4A H4C 109.9 . . ?
C5 N5 N6 101.76(19) . . ?
N7 N6 N5 114.19(19) . . ?
N7 N6 C6 122.9(2) . . ?
N5 N6 C6 122.7(2) . . ?
N6 N7 N8 105.82(18) . . ?
N7 N8 C5 106.15(18) . . ?
N7 N8 Fe1 121.66(14) . . ?
C5 N8 Fe1 131.85(16) . . ?
N5 C5 N8 112.1(2) . . ?
N5 C5 H5 124.0 . . ?
N8 C5 H5 124.0 . . ?
N6 C6 C7 111.3(2) . . ?
N6 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N6 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 114.1(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C8 C7 113.5(3) 2_545 . ?
C8 C8 H8B 108.9 2_545 . ?
C7 C8 H8B 108.9 . . ?
C8 C8 H8A 108.9 2_545 . ?
C7 C8 H8A 108.9 . . ?
H8B C8 H8A 107.7 . . ?
C9 N9 Fe1 177.82(19) . . ?
N9 C9 C10 177.0(2) . . ?
C9 C10 C11 110.8(2) . . ?
C9 C10 C11A 110.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 H10C 109.5 . . ?
C11A C10 H10C 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C11A C10 H10D 109.5 . . ?
H10C C10 H10D 108.0 . . ?
C11 C11 C10 110.6(5) 2_666 . ?
C11 C11 H11A 109.5 2_666 . ?
C10 C11 H11A 109.5 . . ?
C11 C11 H11B 109.5 2_666 . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11A C11A C10 109.8(8) 2_666 . ?
C11A C11A H11D 109.7 2_666 . ?
C10 C11A H11D 109.7 . . ?
C11A C11A H11C 109.7 2_666 . ?
C10 C11A H11C 109.7 . . ?
H11D C11A H11C 108.2 . . ?
F3 B1 F2 106.7(5) . . ?
F3 B1 F4 111.4(6) . . ?
F2 B1 F4 110.8(7) . . ?
F3 B1 F1 114.8(6) . . ?
F2 B1 F1 104.8(7) . . ?
F4 B1 F1 108.1(6) . . ?
F2A B1A F3A 100.6(10) . . ?
F2A B1A F1A 120.9(14) . . ?
F3A B1A F1A 118.8(14) . . ?
F2A B1A F4A 100.9(11) . . ?
F3A B1A F4A 110.7(13) . . ?
F1A B1A F4A 103.6(11) . . ?
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 N9 2.1200(19) 2_556 ?
Fe1 N9 2.1200(19) . ?
Fe1 N4 2.1564(19) 2_556 ?
Fe1 N4 2.1564(19) . ?
Fe1 N8 2.1702(17) . ?
Fe1 N8 2.1702(17) 2_556 ?
N1 C1 1.306(4) . ?
N1 N2 1.307(3) . ?
N2 N3 1.288(3) . ?
N2 C2 1.457(4) . ?
N3 N4 1.302(3) . ?
N4 C1 1.329(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.512(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(6) . ?
C3 C4A 1.70(2) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C4 1.519(10) 2 ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C4A C4A 1.46(4) 2 ?
C4A H4D 0.9700 . ?
C4A H4C 0.9700 . ?
N5 C5 1.312(3) . ?
N5 N6 1.315(3) . ?
N6 N7 1.296(3) . ?
N6 C6 1.459(3) . ?
N7 N8 1.314(2) . ?
N8 C5 1.333(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.502(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.496(5) 2_545 ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
N9 C9 1.126(3) . ?
C9 C10 1.448(3) . ?
C10 C11 1.543(5) . ?
C10 C11A 1.547(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C11 1.492(10) 2_666 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11A C11A 1.504(15) 2_666 ?
C11A H11D 0.9700 . ?
C11A H11C 0.9700 . ?
B1 F3 1.321(6) . ?
B1 F2 1.327(7) . ?
B1 F4 1.331(7) . ?
B1 F1 1.337(7) . ?
B1A F2A 1.329(12) . ?
B1A F3A 1.333(12) . ?
B1A F1A 1.337(12) . ?
B1A F4A 1.337(13) . ?
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 0.4(3) . . . . ?
C1 N1 N2 C2 176.3(3) . . . . ?
N1 N2 N3 N4 -0.7(3) . . . . ?
C2 N2 N3 N4 -176.6(2) . . . . ?
N2 N3 N4 C1 0.6(3) . . . . ?
N2 N3 N4 Fe1 172.61(15) . . . . ?
N2 N1 C1 N4 0.0(3) . . . . ?
N3 N4 C1 N1 -0.4(3) . . . . ?
Fe1 N4 C1 N1 -171.00(18) . . . . ?
N3 N2 C2 C3 109.5(3) . . . . ?
N1 N2 C2 C3 -66.1(4) . . . . ?
N2 C2 C3 C4 -55.6(4) . . . . ?
N2 C2 C3 C4A -68.9(8) . . . . ?
C2 C3 C4 C4 -65.3(6) . . . 2 ?
C2 C3 C4A C4A -163(2) . . . 2 ?
C5 N5 N6 N7 0.1(3) . . . . ?
C5 N5 N6 C6 -174.8(2) . . . . ?
N5 N6 N7 N8 -0.3(3) . . . . ?
C6 N6 N7 N8 174.6(2) . . . . ?
N6 N7 N8 C5 0.4(2) . . . . ?
N6 N7 N8 Fe1 -173.60(14) . . . . ?
N6 N5 C5 N8 0.2(3) . . . . ?
N7 N8 C5 N5 -0.4(3) . . . . ?
Fe1 N8 C5 N5 172.75(17) . . . . ?
N7 N6 C6 C7 -101.1(3) . . . . ?
N5 N6 C6 C7 73.4(3) . . . . ?
N6 C6 C7 C8 63.1(3) . . . . ?
C6 C7 C8 C8 175.4(3) . . . 2_545 ?
C9 C10 C11 C11 -62.0(7) . . . 2_666 ?
C9 C10 C11A C11A 62.2(9) . . . 2_666 ?
