#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060834.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_7060834
loop_
_publ_author_name
'Mason, Helen E.'
'Musselle-Sexton, Jake R. C.'
'Howard, Judith A. K.'
'Probert, Michael R.'
'Sparkes, Hazel A.'
_publ_section_title
;
 Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2
 polymorphs B and D
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14014
_journal_page_last               14023
_journal_paper_doi               10.1039/D1NJ02607K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         '2(C13 H10 Fe0.5 N7 S)'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_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   mixed
_audit_creation_date             2021-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.875(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7819(15)
_cell_length_b                   15.870(4)
_cell_length_c                   17.415(3)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      17.528
_cell_measurement_theta_min      2.555
_cell_volume                     2851.5(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.495
_diffrn_measured_fraction_theta_max 0.495
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.495
_diffrn_reflns_Laue_measured_fraction_max 0.495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15847
_diffrn_reflns_point_group_measured_fraction_full 0.495
_diffrn_reflns_point_group_measured_fraction_max 0.495
_diffrn_reflns_theta_full        19.603
_diffrn_reflns_theta_max         19.603
_diffrn_reflns_theta_min         1.398
_diffrn_source                   'microfocus sealed X-ray tube Ag'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms Ag'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.7688.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0821
_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)+(0.0555P)²+28.9857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1647
_reflns_number_total             2524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           poly_amb_presurereleased
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_original_cell_volume        2851.7(9)
_cod_database_code               7060834
_shelx_shelxl_version_number     2018/3
_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_max   0.956
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12), C10(H10), C11(H11)
;
_olex2_exptl_crystal_mounting_method 'Crystal mounted in a diamond anvil cell'
_olex2_submission_special_instructions 'No special instructions were received'
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 0.000000 0.500000 0.000000 0.0320(8) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0314(8) Uani 1 2 d S . P . .
S1 S -0.1671(3) 0.4324(3) 0.2235(2) 0.0465(11) Uani 1 1 d . . . . .
S2 S 0.4424(3) 0.5504(4) 0.6690(3) 0.0808(19) Uani 1 1 d . . . A 1
N1 N -0.0535(9) 0.4628(8) 0.1020(7) 0.045(4) Uani 1 1 d . . . . .
N2 N 0.1303(8) 0.5974(7) 0.0700(6) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.1856(7) 0.4396(8) 0.0424(7) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.2343(7) 0.3648(8) 0.0238(7) 0.037(3) Uani 1 1 d . . . . .
N5 N 0.3945(7) 0.4492(8) 0.0847(7) 0.038(3) Uani 1 1 d . . . . .
N6 N 0.5205(8) 0.4837(9) 0.1215(8) 0.052(4) Uani 1 1 d . . . . .
H6A H 0.543(12) 0.468(10) 0.175(10) 0.063 Uiso 1 1 d . U . . .
H6B H 0.588(12) 0.447(10) 0.106(9) 0.063 Uiso 1 1 d . U . . .
N8 N 0.1920(9) 0.5274(8) 0.5746(8) 0.048(3) Uani 1 1 d . . . . .
N9 N 0.0161(9) 0.6026(8) 0.4195(7) 0.042(3) Uani 1 1 d . . . . .
N10 N 0.0846(8) 0.4401(8) 0.4154(6) 0.032(3) Uani 1 1 d . . . . .
N11 N 0.1285(9) 0.3632(8) 0.4028(7) 0.038(3) Uani 1 1 d . . . . .
N12 N 0.1722(8) 0.4512(8) 0.3182(7) 0.032(3) Uani 1 1 d . . . . .
N13 N 0.2145(11) 0.4897(9) 0.2569(9) 0.049(4) Uani 1 1 d . . . . .
H13A H 0.164(12) 0.496(11) 0.211(9) 0.059 Uiso 1 1 d . U . . .
H13B H 0.294(12) 0.474(10) 0.282(9) 0.059 Uiso 1 1 d . U . . .
N14 N 0.2911(9) 0.3194(8) 0.2530(7) 0.043(3) Uani 1 1 d . . . . .
C1 C -0.1026(10) 0.4492(9) 0.1518(8) 0.033(4) Uani 1 1 d . . . . .
C2 C 0.0966(11) 0.6745(10) 0.0889(9) 0.043(4) Uani 1 1 d . . . . .
H2 H 0.009084 0.688456 0.072966 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1812(12) 0.7329(10) 0.1294(10) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.153346 0.786457 0.138304 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3112(13) 0.7108(12) 0.1574(11) 0.064(5) Uani 1 1 d . . . . .
H4 H 0.371801 0.748695 0.187501 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3481(11) 0.6336(11) 0.1403(10) 0.055(5) Uani 1 1 d . . . . .
H5 H 0.435348 0.618791 0.157110 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2571(9) 0.5761(9) 0.0980(8) 0.034(3) Uani 1 1 d . . . . .
C7 C 0.2828(9) 0.4908(9) 0.0761(8) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.3648(9) 0.3727(10) 0.0522(9) 0.041(4) Uani 1 1 d . . . . .
C14 C 0.2956(11) 0.5358(9) 0.6127(10) 0.048(4) Uani 1 1 d . . . . .
C15 C -0.0254(11) 0.6795(11) 0.4241(9) 0.040(4) Uani 1 1 d . . . . .
H15 H -0.067378 0.692341 0.462361 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0077(11) 0.7418(12) 0.3730(11) 0.052(4) Uani 1 1 d . . . . .
H16 H -0.036446 0.796368 0.377326 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0514(12) 0.7230(11) 0.3168(11) 0.057(5) Uani 1 1 d . . . . .
H17 H 0.064474 0.765460 0.283145 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0917(11) 0.6450(11) 0.3082(9) 0.043(4) Uani 1 1 d . . . . .
H18 H 0.130815 0.632948 0.268397 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0736(10) 0.5803(10) 0.3612(8) 0.031(3) Uani 1 1 d . . . . .
C20 C 0.1106(10) 0.4983(10) 0.3650(8) 0.028(3) Uani 1 1 d . . . . .
C21 C 0.1823(11) 0.3715(10) 0.3449(9) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.2347(10) 0.2984(10) 0.3114(9) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.3364(15) 0.2485(13) 0.2229(10) 0.062(5) Uani 1 1 d . . . . .
H23 H 0.377322 0.258226 0.183451 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3287(13) 0.1698(12) 0.2430(10) 0.062(5) Uani 1 1 d . . . . .
H24 H 0.361940 0.126869 0.218507 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2694(13) 0.1522(12) 0.3024(10) 0.058(4) Uani 1 1 d . . . . .
H25 H 0.260351 0.097076 0.318199 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2239(12) 0.2204(11) 0.3372(10) 0.044(4) Uani 1 1 d . . . . .
H26 H 0.186256 0.211394 0.378310 0.053 Uiso 1 1 calc R U . . .
N7 N 0.5723(8) 0.3326(9) 0.0471(8) 0.058(4) Uani 1 1 d . . . . .
C9 C 0.4533(10) 0.3062(11) 0.0401(8) 0.041(4) Uani 1 1 d . . . . .
C13 C 0.4130(13) 0.2247(13) 0.0274(10) 0.059(5) Uani 1 1 d . . . . .
H13 H 0.328226 0.210243 0.024576 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4989(14) 0.1638(15) 0.0186(11) 0.075(6) Uani 1 1 d . . . . .
H12 H 0.474477 0.107536 0.010687 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6552(13) 0.2722(14) 0.0362(11) 0.072(6) Uani 1 1 d . . . . .
H10 H 0.739168 0.288381 0.038563 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6228(14) 0.1896(14) 0.0219(12) 0.080(6) Uani 1 1 d . . . . .
H11 H 0.683266 0.150982 0.014600 0.095 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2928 0.5488 '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
N1 Fe1 N1 180.0(6) 3_565 . ?
N1 Fe1 N2 91.0(4) . . ?
N1 Fe1 N2 91.0(4) 3_565 3_565 ?
N1 Fe1 N2 89.0(4) 3_565 . ?
N1 Fe1 N2 89.0(4) . 3_565 ?
N1 Fe1 N3 87.7(4) 3_565 . ?
N1 Fe1 N3 87.7(4) . 3_565 ?
N1 Fe1 N3 92.3(4) 3_565 3_565 ?
N1 Fe1 N3 92.3(4) . . ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 75.0(4) . . ?
N3 Fe1 N2 105.0(4) . 3_565 ?
N3 Fe1 N2 75.0(4) 3_565 3_565 ?
N3 Fe1 N2 105.0(4) 3_565 . ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0(3) 3_566 . ?
N8 Fe2 N9 90.3(4) 3_566 . ?
N8 Fe2 N9 90.3(4) . 3_566 ?
N8 Fe2 N9 89.7(4) . . ?
N8 Fe2 N9 89.7(4) 3_566 3_566 ?
N8 Fe2 N10 91.3(4) . 3_566 ?
N8 Fe2 N10 91.3(4) 3_566 . ?
N8 Fe2 N10 88.7(4) . . ?
N8 Fe2 N10 88.7(4) 3_566 3_566 ?
N9 Fe2 N9 180.0(5) . 3_566 ?
N10 Fe2 N9 103.7(4) . 3_566 ?
N10 Fe2 N9 76.3(4) 3_566 3_566 ?
N10 Fe2 N9 76.3(4) . . ?
N10 Fe2 N9 103.7(4) 3_566 . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 168.3(11) . . ?
C2 N2 Fe1 126.9(8) . . ?
C2 N2 C6 117.1(12) . . ?
C6 N2 Fe1 116.0(9) . . ?
N4 N3 Fe1 133.4(8) . . ?
C7 N3 Fe1 114.7(9) . . ?
C7 N3 N4 109.1(8) . . ?
C8 N4 N3 105.2(11) . . ?
C7 N5 N6 124.4(12) . . ?
C8 N5 N6 128.0(9) . . ?
C8 N5 C7 107.6(9) . . ?
N5 N6 H6A 107(9) . . ?
N5 N6 H6B 109(8) . . ?
H6A N6 H6B 96(10) . . ?
C14 N8 Fe2 174.8(13) . . ?
C15 N9 Fe2 124.2(9) . . ?
C15 N9 C19 121.2(12) . . ?
C19 N9 Fe2 114.6(9) . . ?
N11 N10 Fe2 138.2(8) . . ?
N11 N10 C20 111.2(10) . . ?
C20 N10 Fe2 110.3(10) . . ?
C21 N11 N10 106.8(11) . . ?
C20 N12 N13 121.1(12) . . ?
C21 N12 N13 131.1(10) . . ?
C21 N12 C20 107.8(10) . . ?
N12 N13 H13A 121(9) . . ?
N12 N13 H13B 89(10) . . ?
H13A N13 H13B 142(10) . . ?
C22 N14 C23 111.4(15) . . ?
N1 C1 S1 177.9(13) . . ?
N2 C2 H2 117.8 . . ?
N2 C2 C3 124.4(12) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(14) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(16) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(12) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 120.8(13) . . ?
N2 C6 C7 112.8(11) . . ?
C5 C6 C7 126.4(10) . . ?
N3 C7 N5 108.4(12) . . ?
N3 C7 C6 120.1(9) . . ?
N5 C7 C6 131.4(10) . . ?
N4 C8 C9 121.8(13) . . ?
N5 C8 N4 109.5(10) . . ?
N5 C8 C9 128.6(10) . . ?
N8 C14 S2 178.0(16) . . ?
N9 C15 H15 119.5 . . ?
N9 C15 C16 121.0(15) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(17) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(14) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(15) . . ?
C19 C18 H18 120.5 . . ?
N9 C19 C18 117.6(14) . . ?
C20 C19 N9 113.5(10) . . ?
C20 C19 C18 128.9(12) . . ?
N10 C20 N12 103.5(13) . . ?
C19 C20 N10 124.9(10) . . ?
C19 C20 N12 131.5(11) . . ?
N11 C21 N12 110.7(11) . . ?
N11 C21 C22 122.0(14) . . ?
N12 C21 C22 127.1(12) . . ?
N14 C22 C21 113.9(14) . . ?
C26 C22 N14 125.3(12) . . ?
C26 C22 C21 120.8(13) . . ?
N14 C23 H23 116.0 . . ?
C24 C23 N14 128.0(16) . . ?
C24 C23 H23 116.0 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.1(14) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.4(19) . . ?
C26 C25 H25 121.3 . . ?
C22 C26 C25 119.7(16) . . ?
C22 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C9 N7 C10 115.1(15) . . ?
N7 C9 C8 114.2(14) . . ?
N7 C9 C13 124.8(12) . . ?
C13 C9 C8 120.9(11) . . ?
C9 C13 H13 120.3 . . ?
C9 C13 C12 119.5(15) . . ?
C12 C13 H13 120.3 . . ?
C13 C12 H12 121.3 . . ?
C13 C12 C11 117(2) . . ?
C11 C12 H12 121.3 . . ?
N7 C10 H10 118.0 . . ?
C11 C10 N7 124.0(14) . . ?
C11 C10 H10 118.0 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.1(14) . . ?
C10 C11 H11 120.4 . . ?
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 N1 2.106(11) 3_565 ?
Fe1 N1 2.106(10) . ?
Fe1 N2 2.203(11) 3_565 ?
Fe1 N2 2.203(11) . ?
Fe1 N3 2.147(8) . ?
Fe1 N3 2.147(8) 3_565 ?
Fe2 N8 2.144(11) 3_566 ?
Fe2 N8 2.144(11) . ?
Fe2 N9 2.188(13) 3_566 ?
Fe2 N9 2.188(13) . ?
Fe2 N10 2.165(10) . ?
Fe2 N10 2.165(10) 3_566 ?
S1 C1 1.618(12) . ?
S2 C14 1.619(14) . ?
N1 C1 1.160(14) . ?
N2 C2 1.344(18) . ?
N2 C6 1.355(13) . ?
N3 N4 1.374(15) . ?
N3 C7 1.322(16) . ?
N4 C8 1.356(13) . ?
N5 N6 1.432(14) . ?
N5 C7 1.344(13) . ?
N5 C8 1.338(16) . ?
N6 H6A 0.92(15) . ?
N6 H6B 1.03(13) . ?
N8 C14 1.130(17) . ?
N9 C15 1.310(19) . ?
N9 C19 1.382(15) . ?
N10 N11 1.349(16) . ?
N10 C20 1.359(18) . ?
N11 C21 1.308(14) . ?
N12 N13 1.415(16) . ?
N12 C20 1.407(16) . ?
N12 C21 1.341(18) . ?
N13 H13A 0.83(15) . ?
N13 H13B 0.88(13) . ?
N14 C22 1.368(17) . ?
N14 C23 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.35(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(19) . ?
C6 C7 1.454(18) . ?
C8 C9 1.478(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.38(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.35(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.33(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.43(2) . ?
C19 C20 1.356(19) . ?
C21 C22 1.482(19) . ?
C22 C26 1.34(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.31(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.39(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.40(2) . ?
C26 H26 0.9300 . ?
N7 C9 1.321(14) . ?
N7 C10 1.361(18) . ?
C9 C13 1.36(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.38(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.36(3) . ?
C11 H11 0.9300 . ?
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
Fe1 N2 C2 C3 -177.4(11) . . . . ?
Fe1 N2 C6 C5 177.7(11) . . . . ?
Fe1 N2 C6 C7 -0.3(14) . . . . ?
Fe1 N3 N4 C8 162.6(10) . . . . ?
Fe1 N3 C7 N5 -167.5(9) . . . . ?
Fe1 N3 C7 C6 13.3(16) . . . . ?
Fe2 N9 C15 C16 177.7(11) . . . . ?
Fe2 N9 C19 C18 -177.8(10) . . . . ?
Fe2 N9 C19 C20 -0.5(13) . . . . ?
Fe2 N10 N11 C21 -172.9(10) . . . . ?
Fe2 N10 C20 N12 176.2(7) . . . . ?
Fe2 N10 C20 C19 -7.9(16) . . . . ?
N2 C2 C3 C4 -4(2) . . . . ?
N2 C6 C7 N3 -8.7(18) . . . . ?
N2 C6 C7 N5 172.4(13) . . . . ?
N3 N4 C8 N5 -1.4(17) . . . . ?
N3 N4 C8 C9 -176.9(14) . . . . ?
N4 N3 C7 N5 -3.9(15) . . . . ?
N4 N3 C7 C6 177.0(12) . . . . ?
N4 C8 C9 N7 159.2(13) . . . . ?
N4 C8 C9 C13 -24(2) . . . . ?
N5 C8 C9 N7 -15(2) . . . . ?
N5 C8 C9 C13 161.4(15) . . . . ?
N6 N5 C7 N3 -177.9(13) . . . . ?
N6 N5 C7 C6 1(2) . . . . ?
N6 N5 C8 N4 180.0(13) . . . . ?
N6 N5 C8 C9 -5(3) . . . . ?
N9 C15 C16 C17 1(2) . . . . ?
N9 C19 C20 N10 5.9(18) . . . . ?
N9 C19 C20 N12 -179.5(13) . . . . ?
N10 N11 C21 N12 -1.3(15) . . . . ?
N10 N11 C21 C22 -176.3(12) . . . . ?
N11 N10 C20 N12 1.2(14) . . . . ?
N11 N10 C20 C19 177.1(11) . . . . ?
N11 C21 C22 N14 -178.0(12) . . . . ?
N11 C21 C22 C26 3(2) . . . . ?
N12 C21 C22 N14 8(2) . . . . ?
N12 C21 C22 C26 -171.3(14) . . . . ?
N13 N12 C20 N10 179.6(11) . . . . ?
N13 N12 C20 C19 4(2) . . . . ?
N13 N12 C21 N11 -179.7(12) . . . . ?
N13 N12 C21 C22 -5(2) . . . . ?
N14 C22 C26 C25 -2(2) . . . . ?
N14 C23 C24 C25 -1(3) . . . . ?
C2 N2 C6 C5 -4(2) . . . . ?
C2 N2 C6 C7 178.4(11) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C5 C6 N2 3(2) . . . . ?
C4 C5 C6 C7 -179.4(16) . . . . ?
C5 C6 C7 N3 173.4(14) . . . . ?
C5 C6 C7 N5 -6(2) . . . . ?
C6 N2 C2 C3 4(2) . . . . ?
C7 N3 N4 C8 3.2(16) . . . . ?
C7 N5 C8 N4 -0.9(17) . . . . ?
C7 N5 C8 C9 174.2(15) . . . . ?
C8 N5 C7 N3 2.9(16) . . . . ?
C8 N5 C7 C6 -178.0(14) . . . . ?
C8 C9 C13 C12 -178.2(16) . . . . ?
C15 N9 C19 C18 2.8(19) . . . . ?
C15 N9 C19 C20 -179.9(13) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 N9 -1(2) . . . . ?
C17 C18 C19 C20 -177.5(14) . . . . ?
C18 C19 C20 N10 -177.2(14) . . . . ?
C18 C19 C20 N12 -3(2) . . . . ?
C19 N9 C15 C16 -3(2) . . . . ?
C20 N10 N11 C21 0.0(14) . . . . ?
C20 N12 C21 N11 2.1(15) . . . . ?
C20 N12 C21 C22 176.8(12) . . . . ?
C21 N12 C20 N10 -2.0(14) . . . . ?
C21 N12 C20 C19 -177.5(13) . . . . ?
C21 C22 C26 C25 177.4(13) . . . . ?
C22 N14 C23 C24 1(3) . . . . ?
C23 N14 C22 C21 -179.0(13) . . . . ?
C23 N14 C22 C26 0(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C22 2(2) . . . . ?
N7 C9 C13 C12 -2(2) . . . . ?
N7 C10 C11 C12 0(3) . . . . ?
C9 N7 C10 C11 -2(3) . . . . ?
C9 C13 C12 C11 -1(3) . . . . ?
C13 C12 C11 C10 2(3) . . . . ?
C10 N7 C9 C8 -180.0(15) . . . . ?
C10 N7 C9 C13 3(2) . . . . ?
