#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060821.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_7060821
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
_atom_sites_solution_primary     direct
_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                 106.734(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.777(2)
_cell_length_b                   15.859(5)
_cell_length_c                   17.450(5)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.92
_cell_volume                     2856.1(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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)'
_computing_structure_solution    'XS  (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 0.563
_diffrn_measured_fraction_theta_max 0.563
_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  0.0610
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.563
_diffrn_reflns_Laue_measured_fraction_max 0.563
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24875
_diffrn_reflns_point_group_measured_fraction_full 0.563
_diffrn_reflns_point_group_measured_fraction_max 0.563
_diffrn_reflns_theta_full        19.497
_diffrn_reflns_theta_max         19.497
_diffrn_reflns_theta_min         1.397
_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
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8325.
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    1.508
_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         0.230
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0455
_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)+(0.0661P)²+3.4119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2096
_reflns_number_total             2832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           polyd_ambstart
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_original_cell_volume        2856.2(13)
_cod_database_code               7060821
_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. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(S2)
3. 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
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.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 was loaded into a diamond anvil cell for data
 collection
;
_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 0.0332(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0338(3) Uani 1 2 d S . P . .
S1 S -0.16746(12) 0.43204(10) 0.22338(9) 0.0486(4) Uani 1 1 d . . . . .
S2 S 0.4408(4) 0.5564(7) 0.6715(4) 0.0634(17) Uani 0.77(2) 1 d . . P A 1
N1 N -0.0535(4) 0.4632(3) 0.1028(3) 0.0504(13) Uani 1 1 d . . . . .
N2 N 0.1307(3) 0.5975(3) 0.0706(3) 0.0357(11) Uani 1 1 d . . . . .
N3 N 0.1862(4) 0.4399(3) 0.0422(3) 0.0411(12) Uani 1 1 d . . . . .
N4 N 0.2350(4) 0.3652(3) 0.0246(3) 0.0432(12) Uani 1 1 d . . . . .
N5 N 0.3947(3) 0.4497(3) 0.0843(3) 0.0389(12) Uani 1 1 d . . . . .
N6 N 0.5199(4) 0.4841(4) 0.1205(4) 0.0565(16) Uani 1 1 d . . . . .
H6A H 0.532(6) 0.473(4) 0.171(4) 0.068 Uiso 1 1 d . U . . .
H6B H 0.565(5) 0.454(5) 0.100(4) 0.068 Uiso 1 1 d . U . . .
N8 N 0.1910(4) 0.5263(3) 0.5734(3) 0.0486(12) Uani 1 1 d . . . . .
N9 N 0.0159(4) 0.6017(3) 0.4193(3) 0.0365(11) Uani 1 1 d . . . . .
N10 N 0.0850(4) 0.4410(3) 0.4154(3) 0.0375(11) Uani 1 1 d . . . . .
N11 N 0.1274(4) 0.3638(3) 0.4027(3) 0.0385(11) Uani 1 1 d . . . . .
N12 N 0.1720(3) 0.4519(3) 0.3183(3) 0.0335(11) Uani 1 1 d . . . . .
N13 N 0.2137(5) 0.4901(3) 0.2568(3) 0.0506(16) Uani 1 1 d . . . . .
H13A H 0.157(6) 0.482(4) 0.218(4) 0.061 Uiso 1 1 d . U . . .
H13B H 0.288(5) 0.469(4) 0.267(4) 0.061 Uiso 1 1 d . U . . .
N14 N 0.2918(4) 0.3179(3) 0.2542(3) 0.0448(12) Uani 1 1 d . . . . .
C1 C -0.1014(4) 0.4497(4) 0.1526(3) 0.0345(13) Uani 1 1 d . . . . .
C2 C 0.0965(5) 0.6740(4) 0.0875(3) 0.0431(14) Uani 1 1 d . . . . .
H2 H 0.009332 0.688528 0.069423 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1813(6) 0.7327(4) 0.1295(4) 0.0579(17) Uani 1 1 d . . . . .
H3 H 0.152921 0.785924 0.139309 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3104(6) 0.7111(5) 0.1572(4) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.370836 0.749499 0.186459 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3483(5) 0.6329(4) 0.1413(4) 0.0556(18) Uani 1 1 d . . . . .
H5 H 0.435222 0.617636 0.159228 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2580(4) 0.5767(4) 0.0986(3) 0.0361(13) Uani 1 1 d . . . . .
C7 C 0.2817(4) 0.4911(3) 0.0762(3) 0.0332(13) Uani 1 1 d . . . . .
C8 C 0.3628(4) 0.3722(4) 0.0512(3) 0.0382(14) Uani 1 1 d . . . . .
C14 C 0.2948(5) 0.5348(4) 0.6135(4) 0.0440(14) Uani 1 1 d . . . . .
C15 C -0.0239(5) 0.6796(4) 0.4241(4) 0.0432(14) Uani 1 1 d . . . . .
H15 H -0.064150 0.692388 0.463210 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0080(5) 0.7430(4) 0.3733(4) 0.0485(15) Uani 1 1 d . . . . .
H16 H -0.036894 0.797543 0.377866 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0512(5) 0.7233(4) 0.3165(4) 0.0523(15) Uani 1 1 d . . . . .
H17 H 0.063417 0.764895 0.281859 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0922(5) 0.6442(4) 0.3100(4) 0.0457(15) Uani 1 1 d . . . . .
H18 H 0.132080 0.630940 0.270815 0.055 Uiso 1 1 calc R U . . .
C19 C 0.0742(4) 0.5818(4) 0.3631(3) 0.0351(13) Uani 1 1 d . . . . .
C20 C 0.1118(4) 0.4965(4) 0.3652(3) 0.0314(12) Uani 1 1 d . . . . .
C21 C 0.1806(4) 0.3715(4) 0.3442(3) 0.0328(13) Uani 1 1 d . . . . .
C22 C 0.2344(4) 0.3001(4) 0.3105(3) 0.0351(13) Uani 1 1 d . . . . .
C23 C 0.3377(6) 0.2515(5) 0.2226(4) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.378956 0.261974 0.183526 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3274(6) 0.1707(5) 0.2441(4) 0.0632(18) Uani 1 1 d . . . . .
H24 H 0.358973 0.127142 0.219278 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2702(5) 0.1536(5) 0.3027(4) 0.0597(18) Uani 1 1 d . . . . .
H25 H 0.262363 0.098442 0.318851 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2244(5) 0.2201(4) 0.3371(4) 0.0471(16) Uani 1 1 d . . . . .
H26 H 0.186959 0.210750 0.378122 0.057 Uiso 1 1 calc R U . . .
N7 N 0.5729(4) 0.3325(4) 0.0469(3) 0.0581(15) Uani 1 1 d . . . . .
C9 C 0.4534(5) 0.3064(4) 0.0426(3) 0.0464(15) Uani 1 1 d . . . . .
C13 C 0.4126(6) 0.2244(5) 0.0289(4) 0.0605(19) Uani 1 1 d . . . . .
H13 H 0.328233 0.209113 0.026469 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5011(7) 0.1647(6) 0.0188(5) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.477529 0.108417 0.009559 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6548(6) 0.2733(6) 0.0369(4) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.738915 0.289773 0.039953 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6237(7) 0.1908(6) 0.0227(5) 0.084(3) Uani 1 1 d . . . . .
H11 H 0.684861 0.152547 0.015734 0.101 Uiso 1 1 calc R U . . .
S2A S 0.4501(14) 0.5226(17) 0.6580(12) 0.0634(17) Uani 0.23(2) 1 d . . P A 2
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 3_565 . ?
N1 Fe1 N2 90.31(17) 3_565 3_565 ?
N1 Fe1 N2 89.69(17) 3_565 . ?
N1 Fe1 N2 90.31(17) . . ?
N1 Fe1 N2 89.69(17) . 3_565 ?
N1 Fe1 N3 92.45(17) 3_565 3_565 ?
N1 Fe1 N3 87.55(17) 3_565 . ?
N1 Fe1 N3 87.55(17) . 3_565 ?
N1 Fe1 N3 92.45(17) . . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 74.78(16) 3_565 3_565 ?
N3 Fe1 N2 74.78(16) . . ?
N3 Fe1 N2 105.22(16) . 3_565 ?
N3 Fe1 N2 105.22(16) 3_565 . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 90.07(17) 3_566 3_566 ?
N8 Fe2 N9 90.07(17) . . ?
N8 Fe2 N9 89.93(17) . 3_566 ?
N8 Fe2 N9 89.93(17) 3_566 . ?
N8 Fe2 N10 91.78(17) . 3_566 ?
N8 Fe2 N10 91.78(17) 3_566 . ?
N8 Fe2 N10 88.22(17) . . ?
N8 Fe2 N10 88.22(17) 3_566 3_566 ?
N9 Fe2 N9 180.0 3_566 . ?
N10 Fe2 N9 75.62(16) 3_566 3_566 ?
N10 Fe2 N9 104.38(16) . 3_566 ?
N10 Fe2 N9 104.38(16) 3_566 . ?
N10 Fe2 N9 75.62(16) . . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 168.8(4) . . ?
C2 N2 Fe1 126.2(3) . . ?
C2 N2 C6 117.4(5) . . ?
C6 N2 Fe1 116.4(4) . . ?
N4 N3 Fe1 133.5(3) . . ?
C7 N3 Fe1 114.5(3) . . ?
C7 N3 N4 109.6(4) . . ?
C8 N4 N3 106.1(4) . . ?
C7 N5 N6 124.6(5) . . ?
C7 N5 C8 106.5(4) . . ?
C8 N5 N6 128.8(4) . . ?
N5 N6 H6A 103(4) . . ?
N5 N6 H6B 100(4) . . ?
H6A N6 H6B 113(7) . . ?
C14 N8 Fe2 175.5(5) . . ?
C15 N9 Fe2 124.3(3) . . ?
C15 N9 C19 119.7(4) . . ?
C19 N9 Fe2 115.9(4) . . ?
N11 N10 Fe2 137.4(3) . . ?
C20 N10 Fe2 112.2(4) . . ?
C20 N10 N11 110.1(4) . . ?
C21 N11 N10 106.8(4) . . ?
C20 N12 N13 122.5(5) . . ?
C21 N12 N13 130.9(4) . . ?
C21 N12 C20 106.5(4) . . ?
N12 N13 H13A 104(5) . . ?
N12 N13 H13B 99(4) . . ?
H13A N13 H13B 126(7) . . ?
C22 N14 C23 116.0(6) . . ?
N1 C1 S1 179.0(5) . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.0(5) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 121.5(5) . . ?
N2 C6 C7 111.6(5) . . ?
C5 C6 C7 126.9(5) . . ?
N3 C7 N5 108.2(4) . . ?
N3 C7 C6 121.6(4) . . ?
N5 C7 C6 130.3(4) . . ?
N4 C8 N5 109.5(4) . . ?
N4 C8 C9 124.1(5) . . ?
N5 C8 C9 126.4(4) . . ?
N8 C14 S2 174.7(7) . . ?
N8 C14 S2A 163.6(11) . . ?
N9 C15 H15 118.7 . . ?
N9 C15 C16 122.5(6) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(7) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
N9 C19 C18 119.8(6) . . ?
N9 C19 C20 113.4(4) . . ?
C18 C19 C20 126.8(5) . . ?
N10 C20 N12 106.3(5) . . ?
N10 C20 C19 122.5(5) . . ?
N12 C20 C19 131.2(5) . . ?
N11 C21 N12 110.2(4) . . ?
N11 C21 C22 123.5(5) . . ?
N12 C21 C22 126.2(5) . . ?
N14 C22 C21 116.9(5) . . ?
N14 C22 C26 123.1(5) . . ?
C26 C22 C21 120.0(5) . . ?
N14 C23 H23 118.0 . . ?
C24 C23 N14 124.0(7) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(7) . . ?
C26 C25 H25 121.0 . . ?
C22 C26 C25 119.4(6) . . ?
C22 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C10 N7 C9 116.0(6) . . ?
N7 C9 C8 115.7(6) . . ?
N7 C9 C13 124.1(5) . . ?
C13 C9 C8 120.2(5) . . ?
C9 C13 H13 121.0 . . ?
C9 C13 C12 118.0(6) . . ?
C12 C13 H13 121.0 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.4(8) . . ?
C11 C12 H12 120.8 . . ?
N7 C10 H10 117.8 . . ?
N7 C10 C11 124.4(6) . . ?
C11 C10 H10 117.8 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11 120.5 . . ?
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 2.118(5) 3_565 ?
Fe1 N1 2.118(5) . ?
Fe1 N2 2.212(4) . ?
Fe1 N2 2.212(4) 3_565 ?
Fe1 N3 2.150(4) 3_565 ?
Fe1 N3 2.150(4) . ?
Fe2 N8 2.129(5) 3_566 ?
Fe2 N8 2.129(5) . ?
Fe2 N9 2.180(5) . ?
Fe2 N9 2.180(5) 3_566 ?
Fe2 N10 2.161(4) 3_566 ?
Fe2 N10 2.161(4) . ?
S1 C1 1.618(5) . ?
S2 C14 1.643(7) . ?
N1 C1 1.151(6) . ?
N2 C2 1.325(7) . ?
N2 C6 1.359(6) . ?
N3 N4 1.367(6) . ?
N3 C7 1.312(6) . ?
N4 C8 1.326(6) . ?
N5 N6 1.423(6) . ?
N5 C7 1.355(6) . ?
N5 C8 1.359(7) . ?
N6 H6A 0.87(7) . ?
N6 H6B 0.83(6) . ?
N8 C14 1.144(7) . ?
N9 C15 1.318(7) . ?
N9 C19 1.345(6) . ?
N10 N11 1.347(6) . ?
N10 C20 1.331(7) . ?
N11 C21 1.312(6) . ?
N12 N13 1.415(6) . ?
N12 C20 1.378(7) . ?
N12 C21 1.348(7) . ?
N13 H13A 0.78(7) . ?
N13 H13B 0.84(5) . ?
N14 C22 1.332(6) . ?
N14 C23 1.348(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(8) . ?
C6 C7 1.454(7) . ?
C8 C9 1.466(7) . ?
C14 S2A 1.641(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.346(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(8) . ?
C19 C20 1.409(7) . ?
C21 C22 1.470(7) . ?
C22 C26 1.366(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.348(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(9) . ?
C26 H26 0.9300 . ?
N7 C9 1.334(7) . ?
N7 C10 1.334(8) . ?
C9 C13 1.372(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.367(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(10) . ?
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 -178.2(5) . . . . ?
Fe1 N2 C6 C5 178.3(4) . . . . ?
Fe1 N2 C6 C7 -0.9(5) . . . . ?
Fe1 N3 N4 C8 162.6(4) . . . . ?
Fe1 N3 C7 N5 -167.2(3) . . . . ?
Fe1 N3 C7 C6 12.7(6) . . . . ?
Fe2 N9 C15 C16 177.8(5) . . . . ?
Fe2 N9 C19 C18 -178.0(4) . . . . ?
Fe2 N9 C19 C20 1.7(5) . . . . ?
Fe2 N10 N11 C21 -174.1(4) . . . . ?
Fe2 N10 C20 N12 176.4(3) . . . . ?
Fe2 N10 C20 C19 -6.8(7) . . . . ?
N2 C2 C3 C4 -0.8(10) . . . . ?
N2 C6 C7 N3 -7.9(7) . . . . ?
N2 C6 C7 N5 172.0(5) . . . . ?
N3 N4 C8 N5 -0.5(6) . . . . ?
N3 N4 C8 C9 -178.5(5) . . . . ?
N4 N3 C7 N5 -2.4(6) . . . . ?
N4 N3 C7 C6 177.5(5) . . . . ?
N4 C8 C9 N7 157.9(6) . . . . ?
N4 C8 C9 C13 -20.4(9) . . . . ?
N5 C8 C9 N7 -19.7(9) . . . . ?
N5 C8 C9 C13 162.0(6) . . . . ?
N6 N5 C7 N3 -178.5(5) . . . . ?
N6 N5 C7 C6 1.6(9) . . . . ?
N6 N5 C8 N4 179.6(5) . . . . ?
N6 N5 C8 C9 -2.5(10) . . . . ?
N9 C15 C16 C17 0.0(9) . . . . ?
N9 C19 C20 N10 3.5(7) . . . . ?
N9 C19 C20 N12 179.4(5) . . . . ?
N10 N11 C21 N12 -0.7(6) . . . . ?
N10 N11 C21 C22 -177.6(5) . . . . ?
N11 N10 C20 N12 0.9(6) . . . . ?
N11 N10 C20 C19 177.6(4) . . . . ?
N11 C21 C22 N14 -176.4(5) . . . . ?
N11 C21 C22 C26 3.5(8) . . . . ?
N12 C21 C22 N14 7.2(8) . . . . ?
N12 C21 C22 C26 -172.9(5) . . . . ?
N13 N12 C20 N10 179.3(5) . . . . ?
N13 N12 C20 C19 2.9(8) . . . . ?
N13 N12 C21 N11 -179.3(5) . . . . ?
N13 N12 C21 C22 -2.6(9) . . . . ?
N14 C22 C26 C25 -2.8(9) . . . . ?
N14 C23 C24 C25 -1.6(11) . . . . ?
C2 N2 C6 C5 -1.2(8) . . . . ?
C2 N2 C6 C7 179.7(4) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 N2 0.9(9) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C5 C6 C7 N3 173.0(6) . . . . ?
C5 C6 C7 N5 -7.1(9) . . . . ?
C6 N2 C2 C3 1.1(8) . . . . ?
C7 N3 N4 C8 1.8(6) . . . . ?
C7 N5 C8 N4 -0.9(6) . . . . ?
C7 N5 C8 C9 177.0(5) . . . . ?
C8 N5 C7 N3 2.0(6) . . . . ?
C8 N5 C7 C6 -177.9(5) . . . . ?
C8 C9 C13 C12 178.1(6) . . . . ?
C15 N9 C19 C18 0.0(8) . . . . ?
C15 N9 C19 C20 179.8(5) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 N9 0.3(9) . . . . ?
C17 C18 C19 C20 -179.5(5) . . . . ?
C18 C19 C20 N10 -176.7(6) . . . . ?
C18 C19 C20 N12 -0.8(10) . . . . ?
C19 N9 C15 C16 -0.2(8) . . . . ?
C20 N10 N11 C21 -0.1(6) . . . . ?
C20 N12 C21 N11 1.2(6) . . . . ?
C20 N12 C21 C22 178.0(5) . . . . ?
C21 N12 C20 N10 -1.2(6) . . . . ?
C21 N12 C20 C19 -177.7(5) . . . . ?
C21 C22 C26 C25 177.3(5) . . . . ?
C22 N14 C23 C24 0.6(10) . . . . ?
C23 N14 C22 C21 -178.4(5) . . . . ?
C23 N14 C22 C26 1.7(8) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C24 C25 C26 C22 1.7(9) . . . . ?
N7 C9 C13 C12 -0.1(9) . . . . ?
N7 C10 C11 C12 -0.6(12) . . . . ?
C9 N7 C10 C11 0.3(10) . . . . ?
C9 C13 C12 C11 -0.2(10) . . . . ?
C13 C12 C11 C10 0.6(12) . . . . ?
C10 N7 C9 C8 -178.2(6) . . . . ?
C10 N7 C9 C13 0.1(9) . . . . ?
