#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060831.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_7060831
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
_chemical_name_systematic
'bis(3,5-bis(pyridin-2-yl)-4H-1,2,4-triazol-4-amine)-bis(isothiocyanato)-Iron (II)'
_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                 107.475(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6433(7)
_cell_length_b                   15.3285(16)
_cell_length_c                   16.4392(11)
_cell_measurement_reflns_used    7727
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.494
_cell_measurement_theta_min      2.627
_cell_volume                     2558.2(4)
_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 0.574
_diffrn_measured_fraction_theta_max 0.574
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.574
_diffrn_reflns_Laue_measured_fraction_max 0.574
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22284
_diffrn_reflns_point_group_measured_fraction_full 0.574
_diffrn_reflns_point_group_measured_fraction_max 0.574
_diffrn_reflns_theta_full        19.509
_diffrn_reflns_theta_max         19.509
_diffrn_reflns_theta_min         1.466
_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    0.420
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.8060.
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    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_recrystallization_method
'Slow diffusion crystalisation of a layered solution of methanol and a methanol water mix.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         2601
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0466
_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)+(0.0389P)²+7.8838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2046
_reflns_number_total             2601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           polyd_12kbar
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_database_code               7060831
_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   0.951
_shelx_estimated_absorpt_t_min   0.928
_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 Rotating group:
 N6(H6A,H6B), N13(H13A,H13B)
3.b 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 with a small amount of vaccum grease alongside two small ruby chips inside a Diamond Anvil Cell. Paraffin oil used as a hydrostatic media with a hydrostatic limit of 30 kbar.'
_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 0.0211(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0209(3) Uani 1 2 d S . P . .
S1 S -0.17587(14) 0.43181(13) 0.22660(10) 0.0384(5) Uani 1 1 d . . . . .
S2 S 0.44004(13) 0.54609(14) 0.66970(11) 0.0464(6) Uani 1 1 d . . . A 1
N1 N -0.0404(4) 0.4636(4) 0.1092(3) 0.0342(15) Uani 1 1 d . . . . .
N2 N 0.1261(4) 0.5999(4) 0.0675(3) 0.0269(13) Uani 1 1 d . . . . .
N3 N 0.1842(4) 0.4400(4) 0.0355(3) 0.0283(13) Uani 1 1 d . . . . .
N4 N 0.2323(4) 0.3623(4) 0.0175(3) 0.0322(14) Uani 1 1 d . . . . .
N5 N 0.3965(4) 0.4516(4) 0.0758(3) 0.0263(12) Uani 1 1 d . . . . .
N6 N 0.5249(4) 0.4859(4) 0.1129(4) 0.0449(17) Uani 1 1 d . . . . .
H6A H 0.581005 0.457123 0.095242 0.054 Uiso 1 1 d R U . . .
H6B H 0.523913 0.539419 0.096841 0.054 Uiso 1 1 d R U . . .
N8 N 0.1794(4) 0.5235(3) 0.5710(3) 0.0264(13) Uani 1 1 d . . . . .
N9 N 0.0046(4) 0.6035(4) 0.4284(3) 0.0225(12) Uani 1 1 d . . . . .
N10 N 0.0784(4) 0.4450(4) 0.4179(3) 0.0231(12) Uani 1 1 d . . . . .
N11 N 0.1244(4) 0.3656(4) 0.4043(3) 0.0273(13) Uani 1 1 d . . . . .
N12 N 0.1749(4) 0.4610(4) 0.3198(3) 0.0241(12) Uani 1 1 d . . . . .
N13 N 0.2215(4) 0.5049(4) 0.2590(3) 0.0338(15) Uani 1 1 d . . . . .
H13A H 0.297267 0.483811 0.258870 0.041 Uiso 1 1 d R U . . .
H13B H 0.166267 0.498824 0.208243 0.041 Uiso 1 1 d R U . . .
N14 N 0.3100(4) 0.3301(4) 0.2560(3) 0.0315(14) Uani 1 1 d . . . . .
C1 C -0.0984(5) 0.4501(5) 0.1571(4) 0.0247(15) Uani 1 1 d . . . . .
C2 C 0.0899(6) 0.6777(5) 0.0891(4) 0.0335(17) Uani 1 1 d . . . . .
H2 H 0.000411 0.690373 0.073931 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1756(6) 0.7394(5) 0.1318(4) 0.0437(18) Uani 1 1 d . . . . .
H3 H 0.145177 0.793479 0.143328 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3084(6) 0.7210(6) 0.1579(5) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.369053 0.761616 0.188665 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3492(6) 0.6412(6) 0.1374(4) 0.0419(19) Uani 1 1 d . . . . .
H5 H 0.438588 0.627954 0.153074 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2581(5) 0.5809(4) 0.0938(4) 0.0249(14) Uani 1 1 d . . . . .
C7 C 0.2830(5) 0.4939(4) 0.0698(4) 0.0238(14) Uani 1 1 d . . . . .
C8 C 0.3619(5) 0.3710(5) 0.0435(4) 0.0265(14) Uani 1 1 d . . . . .
C14 C 0.2869(5) 0.5308(4) 0.6123(4) 0.0289(16) Uani 1 1 d . . . . .
C15 C -0.0444(5) 0.6812(5) 0.4338(4) 0.0243(15) Uani 1 1 d . . . . .
H15 H -0.088686 0.690011 0.474065 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0332(5) 0.7511(5) 0.3824(4) 0.0276(15) Uani 1 1 d . . . . .
H16 H -0.067612 0.805522 0.388849 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0297(5) 0.7377(5) 0.3221(4) 0.0312(16) Uani 1 1 d . . . . .
H17 H 0.038349 0.783303 0.286880 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0792(5) 0.6582(5) 0.3136(4) 0.0296(16) Uani 1 1 d . . . . .
H18 H 0.121789 0.648841 0.272595 0.035 Uiso 1 1 calc R U . B 1
C19 C 0.0657(5) 0.5901(5) 0.3672(4) 0.0245(14) Uani 1 1 d . . . . .
C20 C 0.1084(5) 0.5047(5) 0.3670(4) 0.0225(14) Uani 1 1 d . . . . .
C21 C 0.1828(5) 0.3776(5) 0.3440(4) 0.0230(13) Uani 1 1 d . . . . .
C22 C 0.2426(5) 0.3056(5) 0.3088(4) 0.0242(15) Uani 1 1 d . . . . .
C23 C 0.3614(6) 0.2632(6) 0.2223(4) 0.0392(18) Uani 1 1 d . . . . .
H23 H 0.411763 0.277468 0.186740 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3456(6) 0.1784(6) 0.2359(4) 0.0453(19) Uani 1 1 d . . . . .
H24 H 0.379060 0.135917 0.207755 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2784(6) 0.1553(6) 0.2928(5) 0.0431(19) Uani 1 1 d . . . . .
H25 H 0.268123 0.097041 0.305403 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2269(5) 0.2215(5) 0.3302(4) 0.0335(17) Uani 1 1 d . . . . .
H26 H 0.182206 0.208755 0.369481 0.040 Uiso 1 1 calc R U . . .
N7 N 0.5754(4) 0.3247(4) 0.0424(3) 0.0405(16) Uani 1 1 d . . . . .
C9 C 0.4525(5) 0.3002(5) 0.0370(4) 0.0323(15) Uani 1 1 d . . . . .
C13 C 0.4097(6) 0.2156(6) 0.0286(4) 0.0408(17) Uani 1 1 d . . . . .
H13 H 0.324069 0.202141 0.027503 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4955(7) 0.1505(7) 0.0217(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.467984 0.092747 0.013020 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6579(6) 0.2588(7) 0.0385(5) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.744793 0.273014 0.043410 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6229(6) 0.1736(7) 0.0280(4) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.684145 0.131397 0.025055 0.067 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'
Fe Fe 0.2928 0.5488 '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'
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 89.7(2) . 3_565 ?
N1 Fe1 N2 89.7(2) 3_565 . ?
N1 Fe1 N2 90.3(2) 3_565 3_565 ?
N1 Fe1 N2 90.3(2) . . ?
N1 Fe1 N3 86.5(2) 3_565 . ?
N1 Fe1 N3 86.5(2) . 3_565 ?
N1 Fe1 N3 93.5(2) 3_565 3_565 ?
N1 Fe1 N3 93.5(2) . . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 102.87(19) . 3_565 ?
N3 Fe1 N2 77.13(19) . . ?
N3 Fe1 N2 102.87(19) 3_565 . ?
N3 Fe1 N2 77.13(19) 3_565 3_565 ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 90.76(19) . . ?
N8 Fe2 N9 90.76(19) 3_566 3_566 ?
N8 Fe2 N9 89.24(19) 3_566 . ?
N8 Fe2 N9 89.24(19) . 3_566 ?
N8 Fe2 N10 92.93(18) 3_566 . ?
N8 Fe2 N10 92.93(18) . 3_566 ?
N8 Fe2 N10 87.07(18) 3_566 3_566 ?
N8 Fe2 N10 87.07(18) . . ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 81.1(2) 3_566 3_566 ?
N10 Fe2 N9 98.9(2) . 3_566 ?
N10 Fe2 N9 98.9(2) 3_566 . ?
N10 Fe2 N9 81.1(2) . . ?
N10 Fe2 N10 180.0 . 3_566 ?
C1 N1 Fe1 160.5(4) . . ?
C2 N2 Fe1 126.7(4) . . ?
C2 N2 C6 117.2(6) . . ?
C6 N2 Fe1 116.1(4) . . ?
N4 N3 Fe1 135.0(4) . . ?
C7 N3 Fe1 113.8(4) . . ?
C7 N3 N4 109.7(4) . . ?
C8 N4 N3 105.3(6) . . ?
C7 N5 N6 125.4(5) . . ?
C7 N5 C8 106.2(4) . . ?
C8 N5 N6 128.4(5) . . ?
N5 N6 H6A 110.0 . . ?
N5 N6 H6B 107.4 . . ?
H6A N6 H6B 109.4 . . ?
C14 N8 Fe2 174.9(5) . . ?
C15 N9 Fe2 127.1(4) . . ?
C15 N9 C19 118.1(5) . . ?
C19 N9 Fe2 114.8(4) . . ?
N11 N10 Fe2 138.0(4) . . ?
C20 N10 Fe2 111.3(5) . . ?
C20 N10 N11 110.1(5) . . ?
C21 N11 N10 105.8(5) . . ?
C20 N12 N13 121.2(6) . . ?
C21 N12 N13 131.5(5) . . ?
C21 N12 C20 107.3(5) . . ?
N12 N13 H13A 110.4 . . ?
N12 N13 H13B 110.4 . . ?
H13A N13 H13B 108.6 . . ?
C22 N14 C23 114.4(7) . . ?
N1 C1 S1 178.3(5) . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.0(6) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
N2 C6 C5 121.1(6) . . ?
N2 C6 C7 111.5(5) . . ?
C5 C6 C7 127.4(5) . . ?
N3 C7 N5 108.1(5) . . ?
N3 C7 C6 120.5(5) . . ?
N5 C7 C6 131.4(5) . . ?
N4 C8 N5 110.7(5) . . ?
N4 C8 C9 122.8(7) . . ?
N5 C8 C9 126.4(5) . . ?
N8 C14 S2 177.3(6) . . ?
N9 C15 H15 118.4 . . ?
N9 C15 C16 123.3(6) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(7) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
N9 C19 C18 120.8(6) . . ?
N9 C19 C20 111.8(5) . . ?
C20 C19 C18 127.4(6) . . ?
N10 C20 N12 106.2(6) . . ?
N10 C20 C19 120.2(5) . . ?
N12 C20 C19 133.4(5) . . ?
N11 C21 N12 110.6(5) . . ?
N11 C21 C22 122.7(7) . . ?
N12 C21 C22 126.6(6) . . ?
N14 C22 C21 115.0(7) . . ?
N14 C22 C26 124.6(5) . . ?
C26 C22 C21 120.4(6) . . ?
N14 C23 H23 117.3 . . ?
C24 C23 N14 125.4(7) . . ?
C24 C23 H23 117.3 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(6) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 121.1 . . ?
C24 C25 C26 117.8(9) . . ?
C26 C25 H25 121.1 . . ?
C22 C26 C25 119.0(7) . . ?
C22 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C9 N7 C10 115.0(7) . . ?
N7 C9 C8 115.8(7) . . ?
N7 C9 C13 124.2(6) . . ?
C13 C9 C8 120.0(5) . . ?
C9 C13 H13 120.5 . . ?
C9 C13 C12 119.1(7) . . ?
C12 C13 H13 120.5 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.0(9) . . ?
C11 C12 H12 121.0 . . ?
N7 C10 H10 117.7 . . ?
N7 C10 C11 124.7(7) . . ?
C11 C10 H10 117.7 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(7) . . ?
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 2.045(5) 3_565 ?
Fe1 N1 2.045(5) . ?
Fe1 N2 2.117(5) . ?
Fe1 N2 2.117(5) 3_565 ?
Fe1 N3 2.084(4) . ?
Fe1 N3 2.084(4) 3_565 ?
Fe2 N8 1.949(4) . ?
Fe2 N8 1.949(4) 3_566 ?
Fe2 N9 1.984(5) 3_566 ?
Fe2 N9 1.984(5) . ?
Fe2 N10 1.976(5) 3_566 ?
Fe2 N10 1.976(5) . ?
S1 C1 1.622(6) . ?
S2 C14 1.637(5) . ?
N1 C1 1.156(7) . ?
N2 C2 1.334(9) . ?
N2 C6 1.371(7) . ?
N3 N4 1.365(7) . ?
N3 C7 1.323(7) . ?
N4 C8 1.323(7) . ?
N5 N6 1.420(6) . ?
N5 C7 1.349(7) . ?
N5 C8 1.352(8) . ?
N6 H6A 0.8601 . ?
N6 H6B 0.8604 . ?
N8 C14 1.147(7) . ?
N9 C15 1.315(8) . ?
N9 C19 1.368(7) . ?
N10 N11 1.355(8) . ?
N10 C20 1.341(8) . ?
N11 C21 1.333(7) . ?
N12 N13 1.412(6) . ?
N12 C20 1.372(7) . ?
N12 C21 1.334(8) . ?
N13 H13A 0.8694 . ?
N13 H13B 0.8692 . ?
N14 C22 1.336(8) . ?
N14 C23 1.357(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(9) . ?
C6 C7 1.436(9) . ?
C8 C9 1.476(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(9) . ?
C19 C20 1.386(9) . ?
C21 C22 1.476(9) . ?
C22 C26 1.359(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.339(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(11) . ?
C26 H26 0.9300 . ?
N7 C9 1.338(7) . ?
N7 C10 1.352(9) . ?
C9 C13 1.367(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(12) . ?
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 -179.4(5) . . . . ?
Fe1 N2 C6 C5 179.3(5) . . . . ?
Fe1 N2 C6 C7 -0.6(6) . . . . ?
Fe1 N3 N4 C8 165.8(4) . . . . ?
Fe1 N3 C7 N5 -169.1(4) . . . . ?
Fe1 N3 C7 C6 11.1(7) . . . . ?
Fe2 N9 C15 C16 178.0(4) . . . . ?
Fe2 N9 C19 C18 -178.3(4) . . . . ?
Fe2 N9 C19 C20 1.8(6) . . . . ?
Fe2 N10 N11 C21 -170.6(4) . . . . ?
Fe2 N10 C20 N12 173.4(3) . . . . ?
Fe2 N10 C20 C19 -9.7(6) . . . . ?
N2 C2 C3 C4 -2.5(11) . . . . ?
N2 C6 C7 N3 -7.0(8) . . . . ?
N2 C6 C7 N5 173.3(6) . . . . ?
N3 N4 C8 N5 -1.0(7) . . . . ?
N3 N4 C8 C9 178.8(6) . . . . ?
N4 N3 C7 N5 -0.9(7) . . . . ?
N4 N3 C7 C6 179.3(6) . . . . ?
N4 C8 C9 N7 161.7(6) . . . . ?
N4 C8 C9 C13 -20.2(9) . . . . ?
N5 C8 C9 N7 -18.6(9) . . . . ?
N5 C8 C9 C13 159.6(6) . . . . ?
N6 N5 C7 N3 -176.9(5) . . . . ?
N6 N5 C7 C6 2.9(10) . . . . ?
N6 N5 C8 N4 177.6(5) . . . . ?
N6 N5 C8 C9 -2.2(10) . . . . ?
N9 C15 C16 C17 1.3(9) . . . . ?
N9 C19 C20 N10 5.4(7) . . . . ?
N9 C19 C20 N12 -178.8(6) . . . . ?
N10 N11 C21 N12 0.0(6) . . . . ?
N10 N11 C21 C22 -178.0(5) . . . . ?
N11 N10 C20 N12 0.2(6) . . . . ?
N11 N10 C20 C19 177.1(5) . . . . ?
N11 C21 C22 N14 -172.7(5) . . . . ?
N11 C21 C22 C26 7.6(8) . . . . ?
N12 C21 C22 N14 9.6(8) . . . . ?
N12 C21 C22 C26 -170.1(5) . . . . ?
N13 N12 C20 N10 -179.9(4) . . . . ?
N13 N12 C20 C19 3.8(9) . . . . ?
N13 N12 C21 N11 179.8(5) . . . . ?
N13 N12 C21 C22 -2.2(9) . . . . ?
N14 C22 C26 C25 -3.0(9) . . . . ?
N14 C23 C24 C25 -4.1(11) . . . . ?
C2 N2 C6 C5 -2.7(9) . . . . ?
C2 N2 C6 C7 177.3(5) . . . . ?
C2 C3 C4 C5 1.8(12) . . . . ?
C3 C4 C5 C6 -1.7(12) . . . . ?
C4 C5 C6 N2 2.2(11) . . . . ?
C4 C5 C6 C7 -177.8(7) . . . . ?
C5 C6 C7 N3 173.0(6) . . . . ?
C5 C6 C7 N5 -6.7(11) . . . . ?
C6 N2 C2 C3 2.9(10) . . . . ?
C7 N3 N4 C8 1.2(7) . . . . ?
C7 N5 C8 N4 0.5(7) . . . . ?
C7 N5 C8 C9 -179.3(6) . . . . ?
C8 N5 C7 N3 0.3(6) . . . . ?
C8 N5 C7 C6 -179.9(6) . . . . ?
C8 C9 C13 C12 179.3(6) . . . . ?
C15 N9 C19 C18 1.9(8) . . . . ?
C15 N9 C19 C20 -177.9(5) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 N9 -0.8(9) . . . . ?
C17 C18 C19 C20 179.1(6) . . . . ?
C18 C19 C20 N10 -174.5(6) . . . . ?
C18 C19 C20 N12 1.4(11) . . . . ?
C19 N9 C15 C16 -2.2(8) . . . . ?
C20 N10 N11 C21 -0.1(6) . . . . ?
C20 N12 C21 N11 0.1(6) . . . . ?
C20 N12 C21 C22 178.1(5) . . . . ?
C21 N12 C20 N10 -0.2(6) . . . . ?
C21 N12 C20 C19 -176.5(6) . . . . ?
C21 C22 C26 C25 176.7(5) . . . . ?
C22 N14 C23 C24 2.2(10) . . . . ?
C23 N14 C22 C21 -178.3(5) . . . . ?
C23 N14 C22 C26 1.5(8) . . . . ?
C23 C24 C25 C26 2.3(10) . . . . ?
C24 C25 C26 C22 1.0(9) . . . . ?
N7 C9 C13 C12 -2.7(10) . . . . ?
N7 C10 C11 C12 -0.8(11) . . . . ?
C9 N7 C10 C11 1.5(10) . . . . ?
C9 C13 C12 C11 3.2(11) . . . . ?
C13 C12 C11 C10 -1.6(11) . . . . ?
C10 N7 C9 C8 178.4(6) . . . . ?
C10 N7 C9 C13 0.4(9) . . . . ?
