#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060825.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_7060825
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                 106.721(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.760(2)
_cell_length_b                   15.808(6)
_cell_length_c                   17.253(4)
_cell_measurement_reflns_used    6977
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      38.635
_cell_measurement_theta_min      5.154
_cell_volume                     2810.5(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker 2013)'
_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 0.545
_diffrn_measured_fraction_theta_max 0.545
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.545
_diffrn_reflns_Laue_measured_fraction_max 0.545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23079
_diffrn_reflns_point_group_measured_fraction_full 0.545
_diffrn_reflns_point_group_measured_fraction_max 0.545
_diffrn_reflns_theta_full        19.536
_diffrn_reflns_theta_max         19.536
_diffrn_reflns_theta_min         1.559
_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    0.382
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016) was used for absorption correction.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.533
_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         0.262
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0396
_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)+(0.0353P)²+3.5677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2070
_reflns_number_total             2717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           polyd_1_8kbar
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_database_code               7060825
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2-C14 \\sim S2A-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. 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
5. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
6.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 mounted inside a diamond anvil cell with a small ruby chip.'
_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 0.0294(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0296(4) Uani 1 2 d S . P . .
S1 S -0.16966(10) 0.43149(11) 0.22481(8) 0.0444(5) Uani 1 1 d . . . . .
S2 S 0.4538(12) 0.525(2) 0.6579(15) 0.060(2) Uani 0.21(3) 1 d D . P A 1
N1 N -0.0513(3) 0.4636(3) 0.1048(2) 0.0430(14) Uani 1 1 d . . . . .
N2 N 0.1306(3) 0.5986(3) 0.0699(2) 0.0300(13) Uani 1 1 d . . . . .
N3 N 0.1863(3) 0.4395(3) 0.0410(2) 0.0348(12) Uani 1 1 d . . . . .
N4 N 0.2353(3) 0.3647(3) 0.0236(2) 0.0368(13) Uani 1 1 d . . . . .
N5 N 0.3959(3) 0.4493(3) 0.0828(2) 0.0331(13) Uani 1 1 d . . . . .
N6 N 0.5219(3) 0.4852(4) 0.1189(3) 0.0501(17) Uani 1 1 d . . . . .
H6A H 0.535(4) 0.473(4) 0.171(3) 0.060 Uiso 1 1 d . U . . .
H6B H 0.576(4) 0.454(4) 0.102(3) 0.060 Uiso 1 1 d . U . . .
N8 N 0.1918(3) 0.5259(3) 0.5734(2) 0.0472(15) Uani 1 1 d . . . . .
N9 N 0.0147(3) 0.6032(3) 0.4196(2) 0.0334(14) Uani 1 1 d . . . . .
N10 N 0.0844(3) 0.4412(3) 0.4149(2) 0.0312(12) Uani 1 1 d . . . . .
N11 N 0.1276(3) 0.3630(3) 0.4022(2) 0.0356(13) Uani 1 1 d . . . . .
N12 N 0.1730(3) 0.4524(3) 0.3174(2) 0.0298(13) Uani 1 1 d . . . . .
N13 N 0.2152(4) 0.4913(3) 0.2556(3) 0.0452(16) Uani 1 1 d . . . . .
H13A H 0.162(4) 0.488(4) 0.211(3) 0.054 Uiso 1 1 d . U . . .
H13B H 0.280(4) 0.468(4) 0.252(3) 0.054 Uiso 1 1 d . U . . .
N14 N 0.2962(3) 0.3196(3) 0.2531(2) 0.0406(14) Uani 1 1 d . . . . .
C1 C -0.1027(3) 0.4504(4) 0.1536(3) 0.0303(16) Uani 1 1 d . . . . .
C2 C 0.0962(4) 0.6757(4) 0.0870(3) 0.0385(16) Uani 1 1 d . . . . .
H2 H 0.008734 0.689994 0.068901 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1813(4) 0.7354(4) 0.1294(3) 0.0510(18) Uani 1 1 d . . . . .
H3 H 0.153149 0.788746 0.139783 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3109(5) 0.7130(5) 0.1562(4) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.371990 0.751533 0.185199 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3488(4) 0.6348(5) 0.1402(3) 0.0489(19) Uani 1 1 d . . . . .
H5 H 0.435963 0.619841 0.158011 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2582(3) 0.5772(4) 0.0974(3) 0.0317(15) Uani 1 1 d . . . . .
C7 C 0.2831(3) 0.4929(4) 0.0753(3) 0.0279(14) Uani 1 1 d . . . . .
C8 C 0.3633(3) 0.3722(4) 0.0499(3) 0.0328(14) Uani 1 1 d . . . . .
C14 C 0.2961(4) 0.5339(4) 0.6134(3) 0.0409(17) Uani 1 1 d D . . . .
C15 C -0.0275(4) 0.6796(5) 0.4237(3) 0.0396(16) Uani 1 1 d . . . . .
H15 H -0.070327 0.691333 0.462184 0.047 Uiso 1 1 calc R U . . .
C16 C -0.0116(4) 0.7448(5) 0.3728(3) 0.0437(17) Uani 1 1 d . . . . .
H16 H -0.039837 0.799546 0.378080 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0475(4) 0.7247(5) 0.3149(3) 0.0488(18) Uani 1 1 d . . . . .
H17 H 0.057660 0.766155 0.278939 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0909(4) 0.6463(5) 0.3089(3) 0.0422(17) Uani 1 1 d . . . . .
H18 H 0.133447 0.634294 0.270331 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0723(3) 0.5821(4) 0.3610(3) 0.0311(13) Uani 1 1 d . . . . .
C20 C 0.1110(3) 0.4969(4) 0.3640(3) 0.0283(13) Uani 1 1 d . . . . .
C21 C 0.1815(4) 0.3719(4) 0.3428(3) 0.0281(13) Uani 1 1 d . . . . .
C22 C 0.2373(3) 0.3000(4) 0.3097(3) 0.0306(15) Uani 1 1 d . . . . .
C23 C 0.3423(5) 0.2523(6) 0.2220(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.384986 0.263210 0.183248 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3321(5) 0.1710(5) 0.2419(3) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.363939 0.127771 0.216372 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2732(4) 0.1532(5) 0.3012(4) 0.0563(19) Uani 1 1 d . . . . .
H25 H 0.265545 0.097848 0.317528 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2262(4) 0.2195(5) 0.3353(3) 0.0435(17) Uani 1 1 d . . . . .
H26 H 0.186877 0.209694 0.375939 0.052 Uiso 1 1 calc R U . . .
N7 N 0.5747(3) 0.3323(4) 0.0468(3) 0.0524(15) Uani 1 1 d . . . . .
C9 C 0.4527(4) 0.3045(5) 0.0410(3) 0.0398(16) Uani 1 1 d . . . . .
C13 C 0.4132(5) 0.2226(5) 0.0283(3) 0.0584(19) Uani 1 1 d . . . . .
H13 H 0.328756 0.207377 0.026124 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5006(5) 0.1624(5) 0.0186(3) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.476250 0.106058 0.009062 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6566(5) 0.2708(6) 0.0378(4) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.741514 0.286466 0.041700 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6253(5) 0.1883(6) 0.0235(4) 0.074(3) Uani 1 1 d . . . . .
H11 H 0.686672 0.149545 0.017132 0.088 Uiso 1 1 calc R U . . .
S2A S 0.4421(5) 0.5543(9) 0.6716(4) 0.060(2) Uani 0.79(3) 1 d 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 90.37(15) 3_565 3_565 ?
N1 Fe1 N2 90.37(15) . . ?
N1 Fe1 N2 89.63(15) . 3_565 ?
N1 Fe1 N2 89.63(15) 3_565 . ?
N1 Fe1 N3 87.38(15) . 3_565 ?
N1 Fe1 N3 87.38(15) 3_565 . ?
N1 Fe1 N3 92.62(15) . . ?
N1 Fe1 N3 92.62(15) 3_565 3_565 ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 104.62(16) 3_565 . ?
N3 Fe1 N2 75.38(16) 3_565 3_565 ?
N3 Fe1 N2 104.61(16) . 3_565 ?
N3 Fe1 N2 75.38(16) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 89.97(15) . . ?
N8 Fe2 N9 89.97(15) 3_566 3_566 ?
N8 Fe2 N9 90.03(15) 3_566 . ?
N8 Fe2 N9 90.03(15) . 3_566 ?
N8 Fe2 N10 87.81(15) 3_566 3_566 ?
N8 Fe2 N10 87.81(15) . . ?
N8 Fe2 N10 92.19(15) 3_566 . ?
N8 Fe2 N10 92.18(15) . 3_566 ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 103.50(17) 3_566 . ?
N10 Fe2 N9 76.51(17) . . ?
N10 Fe2 N9 76.51(17) 3_566 3_566 ?
N10 Fe2 N9 103.49(17) . 3_566 ?
N10 Fe2 N10 180.0(3) 3_566 . ?
C1 N1 Fe1 166.4(4) . . ?
C2 N2 Fe1 126.3(3) . . ?
C2 N2 C6 117.9(5) . . ?
C6 N2 Fe1 115.8(4) . . ?
N4 N3 Fe1 134.2(3) . . ?
C7 N3 Fe1 113.4(3) . . ?
C7 N3 N4 110.1(3) . . ?
C8 N4 N3 106.0(5) . . ?
C7 N5 N6 122.9(5) . . ?
C8 N5 N6 129.7(4) . . ?
C8 N5 C7 107.4(3) . . ?
N5 N6 H6A 102(3) . . ?
N5 N6 H6B 106(4) . . ?
H6A N6 H6B 107(5) . . ?
C14 N8 Fe2 175.3(5) . . ?
C15 N9 Fe2 124.9(3) . . ?
C15 N9 C19 120.3(5) . . ?
C19 N9 Fe2 114.8(4) . . ?
N11 N10 Fe2 137.3(3) . . ?
C20 N10 Fe2 112.2(4) . . ?
C20 N10 N11 110.2(4) . . ?
C21 N11 N10 106.0(5) . . ?
C20 N12 N13 122.2(5) . . ?
C21 N12 N13 130.8(4) . . ?
C21 N12 C20 107.1(4) . . ?
N12 N13 H13A 113(4) . . ?
N12 N13 H13B 110(4) . . ?
H13A N13 H13B 106(5) . . ?
C22 N14 C23 114.3(6) . . ?
N1 C1 S1 177.8(4) . . ?
N2 C2 H2 117.9 . . ?
N2 C2 C3 124.3(4) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.1(6) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
N2 C6 C5 120.6(5) . . ?
N2 C6 C7 112.7(4) . . ?
C5 C6 C7 126.7(4) . . ?
N3 C7 N5 106.2(4) . . ?
N3 C7 C6 121.5(3) . . ?
N5 C7 C6 132.2(4) . . ?
N4 C8 N5 110.2(4) . . ?
N4 C8 C9 122.9(6) . . ?
N5 C8 C9 126.9(4) . . ?
N8 C14 S2 165.6(13) . . ?
N8 C14 S2A 174.8(8) . . ?
N9 C15 H15 118.5 . . ?
N9 C15 C16 123.0(5) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.0(7) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
N9 C19 C18 118.2(7) . . ?
N9 C19 C20 113.4(4) . . ?
C20 C19 C18 128.3(5) . . ?
N10 C20 N12 106.2(6) . . ?
N10 C20 C19 122.7(4) . . ?
N12 C20 C19 131.0(4) . . ?
N11 C21 N12 110.5(5) . . ?
N11 C21 C22 122.4(6) . . ?
N12 C21 C22 127.1(4) . . ?
N14 C22 C21 115.6(6) . . ?
N14 C22 C26 123.6(5) . . ?
C26 C22 C21 120.8(5) . . ?
N14 C23 H23 117.0 . . ?
C24 C23 N14 125.9(6) . . ?
C24 C23 H23 117.0 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(6) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(8) . . ?
C26 C25 H25 121.0 . . ?
C22 C26 C25 119.9(6) . . ?
C22 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C10 N7 C9 114.0(6) . . ?
N7 C9 C8 113.7(6) . . ?
N7 C9 C13 124.7(5) . . ?
C13 C9 C8 121.6(4) . . ?
C9 C13 H13 120.6 . . ?
C9 C13 C12 118.9(6) . . ?
C12 C13 H13 120.6 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.2(8) . . ?
C11 C12 H12 120.9 . . ?
N7 C10 H10 117.3 . . ?
C11 C10 N7 125.3(6) . . ?
C11 C10 H10 117.3 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 118.9(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 2.116(4) . ?
Fe1 N1 2.116(4) 3_565 ?
Fe1 N2 2.210(4) 3_565 ?
Fe1 N2 2.210(4) . ?
Fe1 N3 2.149(3) 3_565 ?
Fe1 N3 2.149(3) . ?
Fe2 N8 2.127(4) . ?
Fe2 N8 2.127(4) 3_566 ?
Fe2 N9 2.176(5) 3_566 ?
Fe2 N9 2.176(5) . ?
Fe2 N10 2.147(4) 3_566 ?
Fe2 N10 2.147(4) . ?
S1 C1 1.621(4) . ?
S2 C14 1.655(13) . ?
N1 C1 1.152(5) . ?
N2 C2 1.332(7) . ?
N2 C6 1.360(5) . ?
N3 N4 1.363(6) . ?
N3 C7 1.340(6) . ?
N4 C8 1.325(5) . ?
N5 N6 1.436(5) . ?
N5 C7 1.369(5) . ?
N5 C8 1.348(7) . ?
N6 H6A 0.89(5) . ?
N6 H6B 0.87(5) . ?
N8 C14 1.143(6) . ?
N9 C15 1.299(8) . ?
N9 C19 1.371(6) . ?
N10 N11 1.360(6) . ?
N10 C20 1.333(7) . ?
N11 C21 1.323(5) . ?
N12 N13 1.413(5) . ?
N12 C20 1.377(6) . ?
N12 C21 1.341(7) . ?
N13 H13A 0.81(5) . ?
N13 H13B 0.81(5) . ?
N14 C22 1.345(6) . ?
N14 C23 1.349(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 C7 1.432(8) . ?
C8 C9 1.476(8) . ?
C14 S2A 1.635(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.338(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(8) . ?
C19 C20 1.406(8) . ?
C21 C22 1.474(8) . ?
C22 C26 1.363(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.344(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(9) . ?
C26 H26 0.9300 . ?
N7 C9 1.360(6) . ?
N7 C10 1.352(8) . ?
C9 C13 1.361(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(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 -178.8(4) . . . . ?
Fe1 N2 C6 C5 178.5(4) . . . . ?
Fe1 N2 C6 C7 -0.3(5) . . . . ?
Fe1 N3 N4 C8 163.0(4) . . . . ?
Fe1 N3 C7 N5 -167.9(3) . . . . ?
Fe1 N3 C7 C6 12.6(5) . . . . ?
Fe2 N9 C15 C16 177.4(4) . . . . ?
Fe2 N9 C19 C18 -177.1(3) . . . . ?
Fe2 N9 C19 C20 0.1(5) . . . . ?
Fe2 N10 N11 C21 -173.5(3) . . . . ?
Fe2 N10 C20 N12 175.5(2) . . . . ?
Fe2 N10 C20 C19 -7.5(5) . . . . ?
N2 C2 C3 C4 -0.3(9) . . . . ?
N2 C6 C7 N3 -8.3(6) . . . . ?
N2 C6 C7 N5 172.4(5) . . . . ?
N3 N4 C8 N5 -0.4(6) . . . . ?
N3 N4 C8 C9 -178.9(5) . . . . ?
N4 N3 C7 N5 -2.5(5) . . . . ?
N4 N3 C7 C6 178.0(4) . . . . ?
N4 C8 C9 N7 159.7(5) . . . . ?
N4 C8 C9 C13 -20.3(8) . . . . ?
N5 C8 C9 N7 -18.6(8) . . . . ?
N5 C8 C9 C13 161.4(5) . . . . ?
N6 N5 C7 N3 -178.6(4) . . . . ?
N6 N5 C7 C6 0.8(8) . . . . ?
N6 N5 C8 N4 179.7(4) . . . . ?
N6 N5 C8 C9 -1.8(9) . . . . ?
N9 C15 C16 C17 2.4(8) . . . . ?
N9 C19 C20 N10 5.0(6) . . . . ?
N9 C19 C20 N12 -178.7(4) . . . . ?
N10 N11 C21 N12 -0.4(5) . . . . ?
N10 N11 C21 C22 -178.3(4) . . . . ?
N11 N10 C20 N12 0.1(5) . . . . ?
N11 N10 C20 C19 177.1(4) . . . . ?
N11 C21 C22 N14 -175.9(4) . . . . ?
N11 C21 C22 C26 5.1(7) . . . . ?
N12 C21 C22 N14 6.6(7) . . . . ?
N12 C21 C22 C26 -172.4(4) . . . . ?
N13 N12 C20 N10 179.5(4) . . . . ?
N13 N12 C20 C19 2.8(7) . . . . ?
N13 N12 C21 N11 -179.3(4) . . . . ?
N13 N12 C21 C22 -1.5(8) . . . . ?
N14 C22 C26 C25 -2.0(8) . . . . ?
N14 C23 C24 C25 -2.2(9) . . . . ?
C2 N2 C6 C5 -1.2(7) . . . . ?
C2 N2 C6 C7 179.9(4) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 N2 0.9(9) . . . . ?
C4 C5 C6 C7 179.5(6) . . . . ?
C5 C6 C7 N3 173.0(5) . . . . ?
C5 C6 C7 N5 -6.4(9) . . . . ?
C6 N2 C2 C3 1.0(8) . . . . ?
C7 N3 N4 C8 1.8(5) . . . . ?
C7 N5 C8 N4 -1.2(6) . . . . ?
C7 N5 C8 C9 177.3(5) . . . . ?
C8 N5 C7 N3 2.2(5) . . . . ?
C8 N5 C7 C6 -178.3(5) . . . . ?
C8 C9 C13 C12 178.6(5) . . . . ?
C15 N9 C19 C18 3.6(7) . . . . ?
C15 N9 C19 C20 -179.1(4) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C16 C17 C18 C19 2.2(8) . . . . ?
C17 C18 C19 N9 -3.1(7) . . . . ?
C17 C18 C19 C20 -179.8(4) . . . . ?
C18 C19 C20 N10 -178.1(5) . . . . ?
C18 C19 C20 N12 -1.8(8) . . . . ?
C19 N9 C15 C16 -3.4(7) . . . . ?
C20 N10 N11 C21 0.2(5) . . . . ?
C20 N12 C21 N11 0.5(5) . . . . ?
C20 N12 C21 C22 178.3(4) . . . . ?
C21 N12 C20 N10 -0.3(5) . . . . ?
C21 N12 C20 C19 -177.0(4) . . . . ?
C21 C22 C26 C25 176.9(4) . . . . ?
C22 N14 C23 C24 1.0(8) . . . . ?
C23 N14 C22 C21 -177.8(4) . . . . ?
C23 N14 C22 C26 1.2(7) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C24 C25 C26 C22 0.8(8) . . . . ?
N7 C9 C13 C12 -1.5(8) . . . . ?
N7 C10 C11 C12 -1.0(11) . . . . ?
C9 N7 C10 C11 0.5(9) . . . . ?
C9 C13 C12 C11 0.9(9) . . . . ?
C13 C12 C11 C10 0.2(9) . . . . ?
C10 N7 C9 C8 -179.3(5) . . . . ?
C10 N7 C9 C13 0.8(7) . . . . ?
