#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060837.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_7060837
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             2020-01-21
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.8470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8097(3)
_cell_length_b                   15.9326(4)
_cell_length_c                   17.4617(5)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.35
_cell_volume                     2878.30(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.766
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+0.9120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4479
_reflns_number_total             5880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           D_300K
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_database_code               7060837
_shelx_shelxl_version_number     2017/1
_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   0.894
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 S2A-C14 \\sim S2-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
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), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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 0.03711(11) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.03744(11) Uani 1 2 d S . P . .
S1 S -0.16726(6) 0.43193(4) 0.22338(3) 0.05291(15) Uani 1 1 d . . . . .
S2 S 0.44013(16) 0.5561(3) 0.67149(13) 0.0707(6) Uani 0.772(9) 1 d D . P A 1
N1 N -0.05369(19) 0.46354(12) 0.10238(11) 0.0556(5) Uani 1 1 d . . . . .
N2 N 0.13136(16) 0.59757(10) 0.07094(9) 0.0397(4) Uani 1 1 d . . . . .
N3 N 0.18575(16) 0.43980(10) 0.04192(10) 0.0438(4) Uani 1 1 d . . . . .
N4 N 0.23535(16) 0.36509(11) 0.02512(10) 0.0470(4) Uani 1 1 d . . . . .
N5 N 0.39501(15) 0.44974(11) 0.08471(10) 0.0421(4) Uani 1 1 d . . . . .
N6 N 0.51998(19) 0.48385(14) 0.12033(15) 0.0611(6) Uani 1 1 d . . . . .
H6A H 0.533(3) 0.4693(17) 0.1704(16) 0.073 Uiso 1 1 d . U . . .
H6B H 0.568(3) 0.4528(17) 0.0989(15) 0.073 Uiso 1 1 d . U . . .
N7 N 0.57232(19) 0.33269(14) 0.04677(12) 0.0630(5) Uani 1 1 d . . . . .
N8 N 0.19118(19) 0.52576(13) 0.57366(11) 0.0554(5) Uani 1 1 d . . . . .
N9 N 0.01626(16) 0.60185(10) 0.41978(10) 0.0406(4) Uani 1 1 d . . . . .
N10 N 0.08444(16) 0.44169(10) 0.41570(9) 0.0408(4) Uani 1 1 d . . . . .
N11 N 0.12714(17) 0.36334(10) 0.40277(10) 0.0430(4) Uani 1 1 d . . . . .
N12 N 0.17196(15) 0.45262(10) 0.31888(9) 0.0378(4) Uani 1 1 d . . . . .
N13 N 0.2137(2) 0.48948(14) 0.25699(13) 0.0562(5) Uani 1 1 d . . . . .
H13A H 0.280(3) 0.4671(17) 0.2572(15) 0.067 Uiso 1 1 d . U . . .
H13B H 0.160(3) 0.4723(16) 0.2125(15) 0.067 Uiso 1 1 d . U . . .
N14 N 0.29190(18) 0.31801(12) 0.25435(11) 0.0524(5) Uani 1 1 d . . . . .
C1 C -0.1021(2) 0.45022(12) 0.15220(12) 0.0417(5) Uani 1 1 d . . . . .
C2 C 0.0960(2) 0.67442(13) 0.08712(13) 0.0478(5) Uani 1 1 d . . . . .
H2 H 0.008987 0.688852 0.068865 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1821(3) 0.73306(14) 0.12944(15) 0.0586(6) Uani 1 1 d . . . . .
H3 H 0.154303 0.786178 0.139128 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3097(3) 0.71147(16) 0.15695(17) 0.0695(7) Uani 1 1 d . . . . .
H4 H 0.370002 0.749973 0.185781 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3487(2) 0.63210(15) 0.14174(15) 0.0606(6) Uani 1 1 d . . . . .
H5 H 0.435041 0.616382 0.160677 0.073 Uiso 1 1 calc R U . . .
C6 C 0.25765(19) 0.57686(12) 0.09819(12) 0.0400(5) Uani 1 1 d . . . . .
C7 C 0.28203(19) 0.49066(12) 0.07665(11) 0.0392(4) Uani 1 1 d . . . . .
C8 C 0.3620(2) 0.37196(13) 0.05129(12) 0.0435(5) Uani 1 1 d . . . . .
C9 C 0.4526(2) 0.30655(15) 0.04265(12) 0.0493(5) Uani 1 1 d . . . . .
C10 C 0.6558(3) 0.2749(2) 0.03711(17) 0.0800(9) Uani 1 1 d . . . . .
H10 H 0.739655 0.291544 0.040427 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6233(3) 0.1919(2) 0.02248(17) 0.0885(10) Uani 1 1 d . . . . .
H11 H 0.683981 0.153711 0.015221 0.106 Uiso 1 1 calc R U . . .
C12 C 0.5006(3) 0.1657(2) 0.01865(17) 0.0865(10) Uani 1 1 d . . . . .
H12 H 0.477168 0.109662 0.009171 0.104 Uiso 1 1 calc R U . . .
C13 C 0.4123(3) 0.22453(16) 0.02919(15) 0.0664(7) Uani 1 1 d . . . . .
H13 H 0.328494 0.209009 0.027221 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2952(2) 0.53468(14) 0.61347(13) 0.0481(5) Uani 1 1 d D . . . .
C15 C -0.0240(2) 0.68026(12) 0.42400(13) 0.0479(5) Uani 1 1 d . . . . .
H15 H -0.064647 0.693017 0.462760 0.057 Uiso 1 1 calc R U . . .
C16 C -0.0084(2) 0.74323(13) 0.37380(14) 0.0541(6) Uani 1 1 d . . . . .
H16 H -0.037319 0.797410 0.378537 0.065 Uiso 1 1 calc R U . . .
C17 C 0.0512(2) 0.72394(14) 0.31654(15) 0.0575(6) Uani 1 1 d . . . . .
H17 H 0.063607 0.765432 0.282034 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0927(2) 0.64299(13) 0.31005(13) 0.0510(5) Uani 1 1 d . . . . .
H18 H 0.132233 0.629021 0.271058 0.061 Uiso 1 1 calc R U . . .
C19 C 0.07385(19) 0.58315(12) 0.36310(11) 0.0383(4) Uani 1 1 d . . . . .
C20 C 0.11139(19) 0.49465(11) 0.36476(11) 0.0370(4) Uani 1 1 d . . . . .
C21 C 0.17992(19) 0.37072(12) 0.34385(11) 0.0379(4) Uani 1 1 d . . . . .
C22 C 0.23482(19) 0.30040(12) 0.31060(11) 0.0404(5) Uani 1 1 d . . . . .
C23 C 0.3377(3) 0.25200(17) 0.22294(15) 0.0683(7) Uani 1 1 d . . . . .
H23 H 0.379163 0.262644 0.184125 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3274(2) 0.17067(17) 0.24418(15) 0.0655(7) Uani 1 1 d . . . . .
H24 H 0.358126 0.127265 0.219071 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2710(3) 0.15418(15) 0.30317(16) 0.0660(7) Uani 1 1 d . . . . .
H25 H 0.264236 0.099342 0.319761 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2245(2) 0.21985(14) 0.33757(14) 0.0534(6) Uani 1 1 d . . . . .
H26 H 0.186652 0.210345 0.378318 0.064 Uiso 1 1 calc R U . . .
S2A S 0.4521(5) 0.5240(6) 0.6587(4) 0.0707(6) Uani 0.228(9) 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 0.0033 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'
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'
S S 0.1246 0.1234 '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 89.51(7) 3_565 . ?
N1 Fe1 N2 89.51(7) . 3_565 ?
N1 Fe1 N2 90.49(7) . . ?
N1 Fe1 N2 90.49(7) 3_565 3_565 ?
N1 Fe1 N3 92.73(7) . . ?
N1 Fe1 N3 92.73(7) 3_565 3_565 ?
N1 Fe1 N3 87.27(7) . 3_565 ?
N1 Fe1 N3 87.27(7) 3_565 . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 105.07(6) . 3_565 ?
N3 Fe1 N2 74.93(6) . . ?
N3 Fe1 N2 105.07(6) 3_565 . ?
N3 Fe1 N2 74.93(6) 3_565 3_565 ?
N3 Fe1 N3 180.0 . 3_565 ?
N8 Fe2 N8 180.0 3_566 . ?
N8 Fe2 N9 89.99(7) . . ?
N8 Fe2 N9 89.99(7) 3_566 3_566 ?
N8 Fe2 N9 90.01(7) . 3_566 ?
N8 Fe2 N9 90.01(7) 3_566 . ?
N8 Fe2 N10 91.91(7) . 3_566 ?
N8 Fe2 N10 88.09(7) . . ?
N8 Fe2 N10 91.91(7) 3_566 . ?
N8 Fe2 N10 88.09(7) 3_566 3_566 ?
N9 Fe2 N9 180.0 . 3_566 ?
N10 Fe2 N9 75.72(6) 3_566 3_566 ?
N10 Fe2 N9 104.28(6) . 3_566 ?
N10 Fe2 N9 104.28(6) 3_566 . ?
N10 Fe2 N9 75.72(6) . . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 168.68(19) . . ?
C2 N2 Fe1 125.60(14) . . ?
C2 N2 C6 118.12(18) . . ?
C6 N2 Fe1 116.27(12) . . ?
N4 N3 Fe1 134.24(13) . . ?
C7 N3 Fe1 114.60(13) . . ?
C7 N3 N4 109.02(16) . . ?
C8 N4 N3 106.58(16) . . ?
C7 N5 N6 125.11(17) . . ?
C7 N5 C8 105.97(16) . . ?
C8 N5 N6 128.92(17) . . ?
N5 N6 H6A 100.9(18) . . ?
N5 N6 H6B 101.7(18) . . ?
H6A N6 H6B 110(3) . . ?
C10 N7 C9 117.2(2) . . ?
C14 N8 Fe2 176.0(2) . . ?
C15 N9 Fe2 124.97(14) . . ?
C15 N9 C19 118.44(17) . . ?
C19 N9 Fe2 116.57(12) . . ?
N11 N10 Fe2 137.22(12) . . ?
C20 N10 Fe2 113.90(12) . . ?
C20 N10 N11 108.71(15) . . ?
C21 N11 N10 106.83(15) . . ?
C20 N12 N13 124.37(16) . . ?
C20 N12 C21 106.26(15) . . ?
C21 N12 N13 129.35(17) . . ?
N12 N13 H13A 107.1(19) . . ?
N12 N13 H13B 106.1(18) . . ?
H13A N13 H13B 103(3) . . ?
C22 N14 C23 116.1(2) . . ?
N1 C1 S1 178.9(2) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.1(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 121.83(19) . . ?
N2 C6 C7 112.13(17) . . ?
C5 C6 C7 126.04(19) . . ?
N3 C7 N5 108.62(17) . . ?
N3 C7 C6 121.06(17) . . ?
N5 C7 C6 130.30(18) . . ?
N4 C8 N5 109.78(17) . . ?
N4 C8 C9 124.28(19) . . ?
N5 C8 C9 125.90(19) . . ?
N7 C9 C8 115.9(2) . . ?
N7 C9 C13 123.8(2) . . ?
C13 C9 C8 120.3(2) . . ?
N7 C10 H10 118.6 . . ?
N7 C10 C11 122.9(3) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 117.9(3) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N8 C14 S2 174.8(3) . . ?
N8 C14 S2A 164.4(4) . . ?
N9 C15 H15 118.4 . . ?
N9 C15 C16 123.1(2) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.3(2) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 121.88(18) . . ?
N9 C19 C20 112.51(16) . . ?
C18 C19 C20 125.61(19) . . ?
N10 C20 N12 108.83(16) . . ?
N10 C20 C19 121.01(17) . . ?
N12 C20 C19 130.15(17) . . ?
N11 C21 N12 109.37(16) . . ?
N11 C21 C22 123.91(17) . . ?
N12 C21 C22 126.70(17) . . ?
N14 C22 C21 117.29(18) . . ?
N14 C22 C26 123.16(19) . . ?
C26 C22 C21 119.54(18) . . ?
N14 C23 H23 117.8 . . ?
N14 C23 C24 124.4(2) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(2) . . ?
C26 C25 H25 120.5 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.8(2) . . ?
C25 C26 H26 120.6 . . ?
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 2.1146(18) . ?
Fe1 N1 2.1146(18) 3_565 ?
Fe1 N2 2.2244(16) 3_565 ?
Fe1 N2 2.2243(16) . ?
Fe1 N3 2.1530(16) 3_565 ?
Fe1 N3 2.1530(16) . ?
Fe2 N8 2.134(2) 3_566 ?
Fe2 N8 2.134(2) . ?
Fe2 N9 2.1838(16) . ?
Fe2 N9 2.1839(16) 3_566 ?
Fe2 N10 2.1546(15) . ?
Fe2 N10 2.1546(15) 3_566 ?
S1 C1 1.623(2) . ?
S2 C14 1.636(3) . ?
N1 C1 1.157(3) . ?
N2 C2 1.337(2) . ?
N2 C6 1.350(2) . ?
N3 N4 1.372(2) . ?
N3 C7 1.320(2) . ?
N4 C8 1.317(3) . ?
N5 N6 1.421(2) . ?
N5 C7 1.355(2) . ?
N5 C8 1.372(3) . ?
N6 H6A 0.88(3) . ?
N6 H6B 0.88(3) . ?
N7 C9 1.341(3) . ?
N7 C10 1.334(3) . ?
N8 C14 1.147(3) . ?
N9 C15 1.332(2) . ?
N9 C19 1.347(2) . ?
N10 N11 1.372(2) . ?
N10 C20 1.318(2) . ?
N11 C21 1.318(2) . ?
N12 N13 1.414(2) . ?
N12 C20 1.350(2) . ?
N12 C21 1.370(2) . ?
N13 H13A 0.80(2) . ?
N13 H13B 0.87(2) . ?
N14 C22 1.332(3) . ?
N14 C23 1.345(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C6 C7 1.468(3) . ?
C8 C9 1.467(3) . ?
C9 C13 1.376(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C14 S2A 1.659(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C19 C20 1.465(3) . ?
C21 C22 1.464(3) . ?
C22 C26 1.383(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C26 H26 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A S2 0.88(3) 2.72(3) 3.591(3) 173(2) 3_666 yes
N6 H6B S1 0.88(3) 3.07(3) 3.439(2) 107.8(19) 1_655 yes
N6 H6B N7 0.88(3) 2.12(3) 2.862(3) 141(2) . yes
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 -178.09(16) . . . . ?
Fe1 N2 C6 C5 179.07(17) . . . . ?
Fe1 N2 C6 C7 -1.8(2) . . . . ?
Fe1 N3 N4 C8 162.71(15) . . . . ?
Fe1 N3 C7 N5 -167.20(12) . . . . ?
Fe1 N3 C7 C6 11.4(2) . . . . ?
Fe2 N9 C15 C16 177.93(16) . . . . ?
Fe2 N9 C19 C18 -178.35(16) . . . . ?
Fe2 N9 C19 C20 2.0(2) . . . . ?
Fe2 N10 N11 C21 -174.51(15) . . . . ?
Fe2 N10 C20 N12 175.64(12) . . . . ?
Fe2 N10 C20 C19 -5.5(2) . . . . ?
N2 C2 C3 C4 -0.7(4) . . . . ?
N2 C6 C7 N3 -6.4(3) . . . . ?
N2 C6 C7 N5 171.83(19) . . . . ?
N3 N4 C8 N5 0.0(2) . . . . ?
N3 N4 C8 C9 -177.86(19) . . . . ?
N4 N3 C7 N5 -1.4(2) . . . . ?
N4 N3 C7 C6 177.22(17) . . . . ?
N4 C8 C9 N7 157.9(2) . . . . ?
N4 C8 C9 C13 -20.5(3) . . . . ?
N5 C8 C9 N7 -19.6(3) . . . . ?
N5 C8 C9 C13 161.9(2) . . . . ?
N6 N5 C7 N3 -179.26(19) . . . . ?
N6 N5 C7 C6 2.3(3) . . . . ?
N6 N5 C8 N4 179.8(2) . . . . ?
N6 N5 C8 C9 -2.3(3) . . . . ?
N7 C9 C13 C12 -0.5(4) . . . . ?
N7 C10 C11 C12 -1.1(5) . . . . ?
N9 C15 C16 C17 0.3(3) . . . . ?
N9 C19 C20 N10 2.4(3) . . . . ?
N9 C19 C20 N12 -179.07(19) . . . . ?
N10 N11 C21 N12 0.1(2) . . . . ?
N10 N11 C21 C22 -178.57(17) . . . . ?
N11 N10 C20 N12 -0.4(2) . . . . ?
N11 N10 C20 C19 178.38(17) . . . . ?
N11 C21 C22 N14 -176.08(19) . . . . ?
N11 C21 C22 C26 4.6(3) . . . . ?
N12 C21 C22 N14 5.5(3) . . . . ?
N12 C21 C22 C26 -173.9(2) . . . . ?
N13 N12 C20 N10 179.19(18) . . . . ?
N13 N12 C20 C19 0.5(3) . . . . ?
N13 N12 C21 N11 -179.0(2) . . . . ?
N13 N12 C21 C22 -0.3(3) . . . . ?
N14 C22 C26 C25 -2.3(3) . . . . ?
N14 C23 C24 C25 -2.4(4) . . . . ?
C2 N2 C6 C5 0.3(3) . . . . ?
C2 N2 C6 C7 179.49(17) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 N2 -1.0(4) . . . . ?
C4 C5 C6 C7 180.0(2) . . . . ?
C5 C6 C7 N3 172.7(2) . . . . ?
C5 C6 C7 N5 -9.0(4) . . . . ?
C6 N2 C2 C3 0.5(3) . . . . ?
C7 N3 N4 C8 0.8(2) . . . . ?
C7 N5 C8 N4 -0.9(2) . . . . ?
C7 N5 C8 C9 177.00(19) . . . . ?
C8 N5 C7 N3 1.4(2) . . . . ?
C8 N5 C7 C6 -177.1(2) . . . . ?
C8 C9 C13 C12 177.8(2) . . . . ?
C9 N7 C10 C11 0.8(4) . . . . ?
C10 N7 C9 C8 -178.4(2) . . . . ?
C10 N7 C9 C13 0.0(3) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C9 0.3(4) . . . . ?
C15 N9 C19 C18 0.4(3) . . . . ?
C15 N9 C19 C20 -179.20(17) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 N9 0.3(3) . . . . ?
C17 C18 C19 C20 179.9(2) . . . . ?
C18 C19 C20 N10 -177.2(2) . . . . ?
C18 C19 C20 N12 1.3(3) . . . . ?
C19 N9 C15 C16 -0.7(3) . . . . ?
C20 N10 N11 C21 0.2(2) . . . . ?
C20 N12 C21 N11 -0.4(2) . . . . ?
C20 N12 C21 C22 178.26(19) . . . . ?
C21 N12 C20 N10 0.5(2) . . . . ?
C21 N12 C20 C19 -178.2(2) . . . . ?
C21 C22 C26 C25 177.0(2) . . . . ?
C22 N14 C23 C24 1.0(4) . . . . ?
C23 N14 C22 C21 -177.9(2) . . . . ?
C23 N14 C22 C26 1.4(3) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C22 0.8(4) . . . . ?
