#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060844.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_7060844
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             2020-01-22
_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                 107.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8082(4)
_cell_length_b                   15.6979(5)
_cell_length_c                   16.9850(6)
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_cell_volume                     2746.61(17)
_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      30(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'phi and omega 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  0.0363
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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            31139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.807
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0528 before and 0.0343 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.568
_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         0.336
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0279
_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)+(0.0259P)²+2.4356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4993
_reflns_number_total             5621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           D_30K
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_database_code               7060844
_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   0.890
_shelx_estimated_absorpt_t_min   0.754
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.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_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 0.00769(8) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.00737(8) Uani 1 2 d S . P . .
S1 S -0.16985(4) 0.43295(3) 0.22747(2) 0.01087(9) Uani 1 1 d . . . . .
S2 S 0.43470(4) 0.54909(3) 0.66784(3) 0.01344(10) Uani 1 1 d . . . . .
N1 N -0.04441(14) 0.46041(9) 0.10748(9) 0.0120(3) Uani 1 1 d . . . . .
N2 N 0.13083(13) 0.59914(9) 0.07276(8) 0.0093(3) Uani 1 1 d . . . . .
N3 N 0.18838(13) 0.44109(9) 0.03928(8) 0.0103(3) Uani 1 1 d . . . . .
N4 N 0.23891(13) 0.36608(9) 0.02102(9) 0.0106(3) Uani 1 1 d . . . . .
N5 N 0.39941(13) 0.45286(9) 0.08346(8) 0.0096(3) Uani 1 1 d . . . . .
N6 N 0.52458(14) 0.48759(9) 0.12053(10) 0.0122(3) Uani 1 1 d . . . . .
H6A H 0.5449(19) 0.4759(13) 0.1743(13) 0.015 Uiso 1 1 d . U . . .
H6B H 0.5781(19) 0.4552(13) 0.1007(12) 0.015 Uiso 1 1 d . U . . .
N8 N 0.17559(13) 0.52444(9) 0.57077(8) 0.0103(3) Uani 1 1 d . . . . .
N9 N 0.00611(13) 0.60138(9) 0.43037(8) 0.0087(3) Uani 1 1 d . . . . .
N10 N 0.07966(13) 0.44722(8) 0.42115(8) 0.0089(3) Uani 1 1 d . . . . .
N11 N 0.12420(13) 0.36834(9) 0.40725(8) 0.0095(3) Uani 1 1 d . . . . .
N12 N 0.16856(13) 0.46138(9) 0.32245(8) 0.0087(3) Uani 1 1 d . . . . .
N13 N 0.21005(15) 0.50201(9) 0.26030(9) 0.0116(3) Uani 1 1 d . . . . .
H13A H 0.151(2) 0.4873(12) 0.2123(13) 0.014 Uiso 1 1 d . U . . .
H13B H 0.284(2) 0.4766(13) 0.2610(12) 0.014 Uiso 1 1 d . U . . .
N14 N 0.29655(13) 0.32862(9) 0.25727(8) 0.0110(3) Uani 1 1 d . . . . .
C1 C -0.09837(16) 0.44885(10) 0.15683(10) 0.0103(3) Uani 1 1 d . . . . .
C2 C 0.09367(16) 0.67611(10) 0.09107(10) 0.0108(3) Uani 1 1 d . . . . .
H2 H 0.003826 0.689758 0.073056 0.013 Uiso 1 1 calc R U . . .
C3 C 0.18077(17) 0.73697(11) 0.13530(10) 0.0122(3) Uani 1 1 d . . . . .
H3 H 0.151209 0.791169 0.146874 0.015 Uiso 1 1 calc R U . . .
C4 C 0.31123(17) 0.71677(11) 0.16199(10) 0.0133(3) Uani 1 1 d . . . . .
H4 H 0.372809 0.757192 0.192227 0.016 Uiso 1 1 calc R U . . .
C5 C 0.35197(16) 0.63692(11) 0.14437(10) 0.0123(3) Uani 1 1 d . . . . .
H5 H 0.441233 0.621765 0.162690 0.015 Uiso 1 1 calc R U . . .
C6 C 0.25919(16) 0.57988(10) 0.09938(10) 0.0096(3) Uani 1 1 d . . . . .
C7 C 0.28508(16) 0.49331(10) 0.07557(10) 0.0094(3) Uani 1 1 d . . . . .
C8 C 0.36625(16) 0.37392(10) 0.04819(10) 0.0098(3) Uani 1 1 d . . . . .
C14 C 0.28254(16) 0.53322(10) 0.61142(10) 0.0102(3) Uani 1 1 d . . . . .
C15 C -0.04085(15) 0.67913(10) 0.43729(10) 0.0100(3) Uani 1 1 d . . . . .
H15 H -0.083816 0.688044 0.477819 0.012 Uiso 1 1 calc R U . . .
C16 C -0.02933(16) 0.74736(10) 0.38764(10) 0.0110(3) Uani 1 1 d . . . . .
H16 H -0.063496 0.801679 0.394439 0.013 Uiso 1 1 calc R U . . .
C17 C 0.03284(16) 0.73485(10) 0.32802(10) 0.0109(3) Uani 1 1 d . . . . .
H17 H 0.042731 0.780675 0.293894 0.013 Uiso 1 1 calc R U . . .
C18 C 0.08027(16) 0.65465(10) 0.31895(10) 0.0107(3) Uani 1 1 d . . . . .
H18 H 0.122315 0.644257 0.278206 0.013 Uiso 1 1 calc R U . . .
C19 C 0.06491(15) 0.58979(10) 0.37082(10) 0.0092(3) Uani 1 1 d . . . . .
C20 C 0.10634(15) 0.50215(10) 0.36988(10) 0.0088(3) Uani 1 1 d . . . . .
C21 C 0.17712(15) 0.37793(10) 0.34703(10) 0.0095(3) Uani 1 1 d . . . . .
C22 C 0.23459(15) 0.30799(10) 0.31229(10) 0.0093(3) Uani 1 1 d . . . . .
C23 C 0.34424(16) 0.26404(11) 0.22393(10) 0.0128(3) Uani 1 1 d . . . . .
H23 H 0.390263 0.277391 0.185929 0.015 Uiso 1 1 calc R U . . .
C24 C 0.33072(16) 0.17884(11) 0.24136(10) 0.0129(3) Uani 1 1 d . . . . .
H24 H 0.362557 0.135206 0.213884 0.015 Uiso 1 1 calc R U . . .
C25 C 0.26930(16) 0.15896(11) 0.30012(10) 0.0126(3) Uani 1 1 d . . . . .
H25 H 0.260639 0.101378 0.314844 0.015 Uiso 1 1 calc R U . . .
C26 C 0.22126(16) 0.22425(11) 0.33660(10) 0.0119(3) Uani 1 1 d . . . . .
H26 H 0.179907 0.212599 0.377460 0.014 Uiso 1 1 calc R U . . .
N7 N 0.57801(14) 0.33478(9) 0.04381(8) 0.0121(3) Uani 1 1 d . . . . .
C9 C 0.45821(16) 0.30792(11) 0.04007(10) 0.0108(3) Uani 1 1 d . . . . .
C13 C 0.41828(17) 0.22331(11) 0.02776(10) 0.0133(3) Uani 1 1 d . . . . .
H13 H 0.333155 0.206992 0.026711 0.016 Uiso 1 1 calc R U . . .
C12 C 0.50632(17) 0.16355(12) 0.01707(11) 0.0163(4) Uani 1 1 d . . . . .
H12 H 0.482194 0.105370 0.007606 0.020 Uiso 1 1 calc R U . . .
C10 C 0.66161(17) 0.27557(12) 0.03455(10) 0.0145(4) Uani 1 1 d . . . . .
H10 H 0.747203 0.293007 0.037834 0.017 Uiso 1 1 calc R U . . .
C11 C 0.63000(17) 0.19009(12) 0.02041(11) 0.0158(4) Uani 1 1 d . . . . .
H11 H 0.692101 0.150477 0.013155 0.019 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 0.0033 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 89.90(5) 3_565 3_565 ?
N1 Fe1 N2 89.90(5) . . ?
N1 Fe1 N2 90.10(5) . 3_565 ?
N1 Fe1 N2 90.10(5) 3_565 . ?
N1 Fe1 N3 87.32(5) . 3_565 ?
N1 Fe1 N3 92.68(5) . . ?
N1 Fe1 N3 92.68(5) 3_565 3_565 ?
N1 Fe1 N3 87.32(5) 3_565 . ?
N2 Fe1 N2 180.0 3_565 . ?
N3 Fe1 N2 104.83(5) 3_565 . ?
N3 Fe1 N2 75.17(5) 3_565 3_565 ?
N3 Fe1 N2 104.83(5) . 3_565 ?
N3 Fe1 N2 75.17(5) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 90.45(6) . . ?
N8 Fe2 N9 90.45(6) 3_566 3_566 ?
N8 Fe2 N9 89.55(5) 3_566 . ?
N8 Fe2 N9 89.55(5) . 3_566 ?
N8 Fe2 N10 87.59(6) 3_566 3_566 ?
N8 Fe2 N10 87.59(6) . . ?
N8 Fe2 N10 92.41(6) 3_566 . ?
N8 Fe2 N10 92.41(6) . 3_566 ?
N9 Fe2 N9 180.00(8) . 3_566 ?
N10 Fe2 N9 99.57(5) 3_566 . ?
N10 Fe2 N9 80.42(5) . . ?
N10 Fe2 N9 80.42(5) 3_566 3_566 ?
N10 Fe2 N9 99.58(5) . 3_566 ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 162.72(13) . . ?
C2 N2 Fe1 125.36(11) . . ?
C2 N2 C6 118.16(14) . . ?
C6 N2 Fe1 116.47(11) . . ?
N4 N3 Fe1 134.68(11) . . ?
C7 N3 Fe1 114.70(11) . . ?
C7 N3 N4 108.92(13) . . ?
C8 N4 N3 106.59(13) . . ?
C7 N5 N6 125.53(14) . . ?
C7 N5 C8 105.58(13) . . ?
C8 N5 N6 128.89(14) . . ?
N5 N6 H6A 106.4(13) . . ?
N5 N6 H6B 104.5(13) . . ?
H6A N6 H6B 106.1(18) . . ?
C14 N8 Fe2 175.09(14) . . ?
C15 N9 Fe2 126.35(11) . . ?
C15 N9 C19 117.49(14) . . ?
C19 N9 Fe2 116.16(11) . . ?
N11 N10 Fe2 137.71(11) . . ?
C20 N10 Fe2 113.58(11) . . ?
C20 N10 N11 108.53(13) . . ?
C21 N11 N10 106.63(13) . . ?
C20 N12 N13 123.76(13) . . ?
C20 N12 C21 105.68(13) . . ?
C21 N12 N13 130.55(14) . . ?
N12 N13 H13A 105.2(13) . . ?
N12 N13 H13B 105.8(13) . . ?
H13A N13 H13B 106.5(18) . . ?
C23 N14 C22 116.65(14) . . ?
N1 C1 S1 178.48(15) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 122.92(15) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.45(15) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.65(16) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.47(15) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.35(15) . . ?
N2 C6 C7 112.04(14) . . ?
C5 C6 C7 125.61(15) . . ?
N3 C7 N5 108.81(14) . . ?
N3 C7 C6 120.77(14) . . ?
N5 C7 C6 130.41(15) . . ?
N4 C8 N5 110.08(14) . . ?
N4 C8 C9 124.40(15) . . ?
N5 C8 C9 125.52(15) . . ?
N8 C14 S2 177.98(16) . . ?
N9 C15 H15 118.6 . . ?
N9 C15 C16 122.80(15) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.00(15) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.13(15) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.45(15) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 123.11(15) . . ?
N9 C19 C20 110.54(14) . . ?
C18 C19 C20 126.34(15) . . ?
N10 C20 N12 109.32(14) . . ?
N10 C20 C19 118.94(14) . . ?
N12 C20 C19 131.71(15) . . ?
N11 C21 N12 109.84(14) . . ?
N11 C21 C22 124.02(15) . . ?
N12 C21 C22 126.14(15) . . ?
N14 C22 C21 117.34(14) . . ?
N14 C22 C26 123.34(15) . . ?
C26 C22 C21 119.32(15) . . ?
N14 C23 H23 117.9 . . ?
N14 C23 C24 124.14(16) . . ?
C24 C23 H23 117.9 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.25(16) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.84(16) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.7 . . ?
C25 C26 C22 118.67(15) . . ?
C25 C26 H26 120.7 . . ?
C10 N7 C9 116.83(15) . . ?
N7 C9 C8 116.30(15) . . ?
N7 C9 C13 123.80(15) . . ?
C13 C9 C8 119.89(15) . . ?
C9 C13 H13 120.9 . . ?
C12 C13 C9 118.10(16) . . ?
C12 C13 H13 120.9 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.89(17) . . ?
C11 C12 H12 120.6 . . ?
N7 C10 H10 118.2 . . ?
N7 C10 C11 123.52(16) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 118.83(16) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 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 2.1166(14) . ?
Fe1 N1 2.1166(14) 3_565 ?
Fe1 N2 2.2115(14) 3_565 ?
Fe1 N2 2.2116(14) . ?
Fe1 N3 2.1502(14) 3_565 ?
Fe1 N3 2.1503(14) . ?
Fe2 N8 1.9527(14) . ?
Fe2 N8 1.9527(14) 3_566 ?
Fe2 N9 1.9958(13) 3_566 ?
Fe2 N9 1.9958(13) . ?
Fe2 N10 1.9798(13) . ?
Fe2 N10 1.9797(13) 3_566 ?
S1 C1 1.6309(17) . ?
S2 C14 1.6526(17) . ?
N1 C1 1.171(2) . ?
N2 C2 1.339(2) . ?
N2 C6 1.357(2) . ?
N3 N4 1.3724(19) . ?
N3 C7 1.324(2) . ?
N4 C8 1.318(2) . ?
N5 N6 1.4172(19) . ?
N5 C7 1.359(2) . ?
N5 C8 1.376(2) . ?
N6 H6A 0.89(2) . ?
N6 H6B 0.91(2) . ?
N8 C14 1.161(2) . ?
N9 C15 1.341(2) . ?
N9 C19 1.360(2) . ?
N10 N11 1.3745(19) . ?
N10 C20 1.318(2) . ?
N11 C21 1.323(2) . ?
N12 N13 1.4173(19) . ?
N12 C20 1.356(2) . ?
N12 C21 1.370(2) . ?
N13 H13A 0.90(2) . ?
N13 H13B 0.89(2) . ?
N14 C22 1.344(2) . ?
N14 C23 1.338(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 C7 1.469(2) . ?
C8 C9 1.471(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 C20 1.448(2) . ?
C21 C22 1.470(2) . ?
C22 C26 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(2) . ?
C26 H26 0.9500 . ?
N7 C9 1.345(2) . ?
N7 C10 1.338(2) . ?
C9 C13 1.393(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
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 0.89(2) 2.65(2) 3.5339(16) 170.2(17) 3_666 yes
N6 H6B S1 0.91(2) 2.94(2) 3.3633(15) 110.4(14) 1_655 yes
N6 H6B N7 0.91(2) 2.12(2) 2.871(2) 139.0(17) . yes
N13 H13B N14 0.89(2) 2.33(2) 2.883(2) 120.7(16) . 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 -178.23(12) . . . . ?
Fe1 N2 C6 C5 178.84(12) . . . . ?
Fe1 N2 C6 C7 -1.68(17) . . . . ?
Fe1 N3 N4 C8 164.89(12) . . . . ?
Fe1 N3 C7 N5 -168.90(10) . . . . ?
Fe1 N3 C7 C6 10.44(19) . . . . ?
Fe2 N9 C15 C16 178.08(12) . . . . ?
Fe2 N9 C19 C18 -178.10(12) . . . . ?
Fe2 N9 C19 C20 2.35(17) . . . . ?
Fe2 N10 N11 C21 -174.80(12) . . . . ?
Fe2 N10 C20 N12 175.74(10) . . . . ?
Fe2 N10 C20 C19 -5.85(19) . . . . ?
N2 C2 C3 C4 -0.5(2) . . . . ?
N2 C6 C7 N3 -5.8(2) . . . . ?
N2 C6 C7 N5 173.34(16) . . . . ?
N3 N4 C8 N5 -0.28(17) . . . . ?
N3 N4 C8 C9 -179.18(14) . . . . ?
N4 N3 C7 N5 -1.53(18) . . . . ?
N4 N3 C7 C6 177.81(14) . . . . ?
N4 C8 C9 N7 157.57(15) . . . . ?
N4 C8 C9 C13 -21.3(2) . . . . ?
N5 C8 C9 N7 -21.2(2) . . . . ?
N5 C8 C9 C13 159.95(16) . . . . ?
N6 N5 C7 N3 -178.92(14) . . . . ?
N6 N5 C7 C6 1.8(3) . . . . ?
N6 N5 C8 N4 179.63(15) . . . . ?
N6 N5 C8 C9 -1.5(3) . . . . ?
N9 C15 C16 C17 0.3(2) . . . . ?
N9 C19 C20 N10 2.3(2) . . . . ?
N9 C19 C20 N12 -179.66(16) . . . . ?
N10 N11 C21 N12 0.53(17) . . . . ?
N10 N11 C21 C22 -178.86(14) . . . . ?
N11 N10 C20 N12 -0.38(18) . . . . ?
N11 N10 C20 C19 178.03(13) . . . . ?
N11 C21 C22 N14 -173.35(15) . . . . ?
N11 C21 C22 C26 7.5(2) . . . . ?
N12 C21 C22 N14 7.4(2) . . . . ?
N12 C21 C22 C26 -171.82(15) . . . . ?
N13 N12 C20 N10 179.45(14) . . . . ?
N13 N12 C20 C19 1.3(3) . . . . ?
N13 N12 C21 N11 -179.40(15) . . . . ?
N13 N12 C21 C22 0.0(3) . . . . ?
N14 C22 C26 C25 -2.7(2) . . . . ?
N14 C23 C24 C25 -3.3(3) . . . . ?
C2 N2 C6 C5 -0.1(2) . . . . ?
C2 N2 C6 C7 179.37(14) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 N2 -0.5(2) . . . . ?
C4 C5 C6 C7 -179.89(15) . . . . ?
C5 C6 C7 N3 173.62(16) . . . . ?
C5 C6 C7 N5 -7.2(3) . . . . ?
C6 N2 C2 C3 0.6(2) . . . . ?
C7 N3 N4 C8 1.12(17) . . . . ?
C7 N5 C8 N4 -0.63(18) . . . . ?
C7 N5 C8 C9 178.26(15) . . . . ?
C8 N5 C7 N3 1.32(17) . . . . ?
C8 N5 C7 C6 -177.93(16) . . . . ?
C8 C9 C13 C12 177.44(15) . . . . ?
C15 N9 C19 C18 1.3(2) . . . . ?
C15 N9 C19 C20 -178.23(14) . . . . ?
C15 C16 C17 C18 0.8(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 N9 -0.3(2) . . . . ?
C17 C18 C19 C20 179.14(15) . . . . ?
C18 C19 C20 N10 -177.19(15) . . . . ?
C18 C19 C20 N12 0.8(3) . . . . ?
C19 N9 C15 C16 -1.3(2) . . . . ?
C20 N10 N11 C21 -0.09(17) . . . . ?
C20 N12 C21 N11 -0.75(17) . . . . ?
C20 N12 C21 C22 178.62(15) . . . . ?
C21 N12 C20 N10 0.68(17) . . . . ?
C21 N12 C20 C19 -177.45(17) . . . . ?
C21 C22 C26 C25 176.43(15) . . . . ?
C22 N14 C23 C24 1.5(2) . . . . ?
C23 N14 C22 C21 -177.64(14) . . . . ?
C23 N14 C22 C26 1.5(2) . . . . ?
C23 C24 C25 C26 1.9(2) . . . . ?
C24 C25 C26 C22 0.8(2) . . . . ?
N7 C9 C13 C12 -1.4(3) . . . . ?
N7 C10 C11 C12 -1.2(3) . . . . ?
C9 N7 C10 C11 1.0(2) . . . . ?
C9 C13 C12 C11 1.0(3) . . . . ?
C13 C12 C11 C10 0.2(3) . . . . ?
C10 N7 C9 C8 -178.48(14) . . . . ?
C10 N7 C9 C13 0.4(2) . . . . ?
