#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060845.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_7060845
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                 106.8040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7949(3)
_cell_length_b                   15.9119(5)
_cell_length_c                   17.3979(5)
_cell_measurement_reflns_used    8048
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      2.35
_cell_measurement_theta_min      28.26
_cell_volume                     2860.79(15)
_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      250(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  0.0296
_diffrn_reflns_av_unetI/netI     0.0320
_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       -17
_diffrn_reflns_number            17086
_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         1.770
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.7620
_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    1.506
_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         0.219
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0331
_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)+(0.0317P)²+1.0656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4530
_reflns_number_total             5831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           D_250K
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_original_cell_volume        2860.78(15)
_cod_database_code               7060845
_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   0.762
_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 0.01
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 0.03072(10) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.03109(10) Uani 1 2 d S . P . .
S1 S -0.16777(5) 0.43172(4) 0.22429(3) 0.04397(14) Uani 1 1 d . . . . .
S2 S 0.44122(16) 0.5560(3) 0.67148(12) 0.0596(6) Uani 0.774(9) 1 d D . P A 1
N1 N -0.05270(18) 0.46321(12) 0.10311(11) 0.0465(4) Uani 1 1 d . . . . .
N2 N 0.13089(15) 0.59799(10) 0.07081(9) 0.0332(4) Uani 1 1 d . . . . .
N3 N 0.18618(15) 0.44026(10) 0.04147(10) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.23618(16) 0.36556(10) 0.02451(10) 0.0396(4) Uani 1 1 d . . . . .
N5 N 0.39603(15) 0.45025(10) 0.08463(10) 0.0356(4) Uani 1 1 d . . . . .
N6 N 0.52075(18) 0.48467(13) 0.12087(14) 0.0501(5) Uani 1 1 d . . . . .
H6A H 0.533(2) 0.4703(16) 0.1752(16) 0.060 Uiso 1 1 d . U . . .
H6B H 0.572(2) 0.4511(16) 0.1023(15) 0.060 Uiso 1 1 d . U . . .
N7 N 0.57415(18) 0.33369(13) 0.04680(11) 0.0516(5) Uani 1 1 d . . . . .
N8 N 0.19086(18) 0.52650(12) 0.57382(11) 0.0456(4) Uani 1 1 d . . . . .
N9 N 0.01531(15) 0.60183(10) 0.41953(10) 0.0345(4) Uani 1 1 d . . . . .
N10 N 0.08504(16) 0.44186(10) 0.41577(9) 0.0345(4) Uani 1 1 d . . . . .
N11 N 0.12798(16) 0.36343(10) 0.40290(10) 0.0360(4) Uani 1 1 d . . . . .
N12 N 0.17210(15) 0.45264(10) 0.31816(9) 0.0319(4) Uani 1 1 d . . . . .
N13 N 0.2139(2) 0.49001(13) 0.25609(12) 0.0471(5) Uani 1 1 d . . . . .
H13A H 0.269(2) 0.4591(16) 0.2480(15) 0.057 Uiso 1 1 d . U . . .
H13B H 0.158(2) 0.4742(16) 0.2144(15) 0.057 Uiso 1 1 d . U . . .
N14 N 0.29313(18) 0.31791(11) 0.25362(11) 0.0442(4) Uani 1 1 d . . . . .
C1 C -0.10204(19) 0.45002(12) 0.15314(12) 0.0344(4) Uani 1 1 d . . . . .
C2 C 0.0950(2) 0.67497(12) 0.08686(12) 0.0396(5) Uani 1 1 d . . . . .
H2 H 0.006900 0.689363 0.068297 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1810(2) 0.73409(13) 0.12927(14) 0.0485(6) Uani 1 1 d . . . . .
H3 H 0.152605 0.787781 0.139089 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3093(2) 0.71255(15) 0.15682(16) 0.0574(6) Uani 1 1 d . . . . .
H4 H 0.370174 0.751675 0.185959 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3490(2) 0.63327(14) 0.14170(14) 0.0500(6) Uani 1 1 d . . . . .
H5 H 0.436493 0.617615 0.160726 0.060 Uiso 1 1 calc R U . . .
C6 C 0.25750(18) 0.57755(12) 0.09811(11) 0.0339(4) Uani 1 1 d . . . . .
C7 C 0.28256(18) 0.49121(12) 0.07652(11) 0.0326(4) Uani 1 1 d . . . . .
C8 C 0.36299(19) 0.37285(13) 0.05082(12) 0.0360(4) Uani 1 1 d . . . . .
C9 C 0.4542(2) 0.30733(14) 0.04225(12) 0.0408(5) Uani 1 1 d . . . . .
C10 C 0.6579(3) 0.27596(19) 0.03713(16) 0.0647(7) Uani 1 1 d . . . . .
H10 H 0.742684 0.292969 0.040580 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6259(3) 0.1929(2) 0.02237(16) 0.0730(9) Uani 1 1 d . . . . .
H11 H 0.687879 0.154319 0.015588 0.088 Uiso 1 1 calc R U . . .
C12 C 0.5028(3) 0.16652(18) 0.01756(16) 0.0709(8) Uani 1 1 d . . . . .
H12 H 0.479325 0.109831 0.007359 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4137(2) 0.22504(15) 0.02804(15) 0.0555(6) Uani 1 1 d . . . . .
H13 H 0.328759 0.209167 0.025529 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2956(2) 0.53526(13) 0.61353(13) 0.0401(5) Uani 1 1 d D . . . .
C15 C -0.0255(2) 0.68025(12) 0.42373(13) 0.0403(5) Uani 1 1 d . . . . .
H15 H -0.067158 0.692996 0.462872 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0096(2) 0.74350(13) 0.37338(14) 0.0456(5) Uani 1 1 d . . . . .
H16 H -0.038769 0.798325 0.378383 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0500(2) 0.72451(14) 0.31574(15) 0.0493(6) Uani 1 1 d . . . . .
H17 H 0.061971 0.766502 0.280566 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0922(2) 0.64350(13) 0.30952(13) 0.0437(5) Uani 1 1 d . . . . .
H18 H 0.132815 0.629548 0.270173 0.052 Uiso 1 1 calc R U . . .
C19 C 0.07336(18) 0.58342(12) 0.36249(11) 0.0326(4) Uani 1 1 d . . . . .
C20 C 0.11146(18) 0.49482(11) 0.36433(11) 0.0312(4) Uani 1 1 d . . . . .
C21 C 0.18028(18) 0.37087(12) 0.34352(11) 0.0322(4) Uani 1 1 d . . . . .
C22 C 0.23554(18) 0.30042(12) 0.31007(11) 0.0342(4) Uani 1 1 d . . . . .
C23 C 0.3389(3) 0.25232(16) 0.22199(15) 0.0572(7) Uani 1 1 d . . . . .
H23 H 0.380965 0.263395 0.182717 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3286(2) 0.17041(16) 0.24289(15) 0.0548(6) Uani 1 1 d . . . . .
H24 H 0.359629 0.126605 0.217232 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2716(2) 0.15377(15) 0.30264(16) 0.0556(6) Uani 1 1 d . . . . .
H25 H 0.264832 0.098289 0.319550 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2248(2) 0.21958(13) 0.33703(14) 0.0456(5) Uani 1 1 d . . . . .
H26 H 0.186094 0.209960 0.378189 0.055 Uiso 1 1 calc R U . . .
S2A S 0.4525(5) 0.5253(6) 0.6598(4) 0.0596(6) Uani 0.226(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 90.45(6) . . ?
N1 Fe1 N2 89.55(6) 3_565 . ?
N1 Fe1 N2 89.55(6) . 3_565 ?
N1 Fe1 N2 90.45(6) 3_565 3_565 ?
N1 Fe1 N3 87.27(7) . 3_565 ?
N1 Fe1 N3 92.73(7) 3_565 3_565 ?
N1 Fe1 N3 87.27(7) 3_565 . ?
N1 Fe1 N3 92.73(7) . . ?
N2 Fe1 N2 180.0 . 3_565 ?
N3 Fe1 N2 75.01(6) 3_565 3_565 ?
N3 Fe1 N2 104.99(6) . 3_565 ?
N3 Fe1 N2 104.99(6) 3_565 . ?
N3 Fe1 N2 75.01(6) . . ?
N3 Fe1 N3 180.0 3_565 . ?
N8 Fe2 N8 180.0 . 3_566 ?
N8 Fe2 N9 89.98(6) . 3_566 ?
N8 Fe2 N9 89.98(6) 3_566 . ?
N8 Fe2 N9 90.02(6) 3_566 3_566 ?
N8 Fe2 N9 90.02(6) . . ?
N8 Fe2 N10 88.11(7) 3_566 3_566 ?
N8 Fe2 N10 88.11(7) . . ?
N8 Fe2 N10 91.89(7) 3_566 . ?
N8 Fe2 N10 91.89(7) . 3_566 ?
N9 Fe2 N9 180.00(8) 3_566 . ?
N10 Fe2 N9 75.84(6) 3_566 3_566 ?
N10 Fe2 N9 104.15(6) . 3_566 ?
N10 Fe2 N9 104.16(6) 3_566 . ?
N10 Fe2 N9 75.85(6) . . ?
N10 Fe2 N10 180.0 3_566 . ?
C1 N1 Fe1 167.96(18) . . ?
C2 N2 Fe1 125.58(14) . . ?
C2 N2 C6 118.14(17) . . ?
C6 N2 Fe1 116.27(12) . . ?
N4 N3 Fe1 134.29(13) . . ?
C7 N3 Fe1 114.74(12) . . ?
C7 N3 N4 108.94(15) . . ?
C8 N4 N3 106.43(16) . . ?
C7 N5 N6 124.85(17) . . ?
C7 N5 C8 105.80(16) . . ?
C8 N5 N6 129.35(16) . . ?
N5 N6 H6A 101.0(15) . . ?
N5 N6 H6B 102.5(16) . . ?
H6A N6 H6B 107(2) . . ?
C10 N7 C9 117.1(2) . . ?
C14 N8 Fe2 175.51(19) . . ?
C15 N9 Fe2 124.99(14) . . ?
C15 N9 C19 118.34(17) . . ?
C19 N9 Fe2 116.65(12) . . ?
N11 N10 Fe2 137.19(12) . . ?
C20 N10 Fe2 113.96(12) . . ?
C20 N10 N11 108.71(15) . . ?
C21 N11 N10 106.73(15) . . ?
C20 N12 N13 124.09(16) . . ?
C20 N12 C21 106.11(15) . . ?
C21 N12 N13 129.79(16) . . ?
N12 N13 H13A 106.8(18) . . ?
N12 N13 H13B 103.0(18) . . ?
H13A N13 H13B 93(2) . . ?
C22 N14 C23 116.5(2) . . ?
N1 C1 S1 178.77(19) . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.1(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 121.95(19) . . ?
N2 C6 C7 112.18(16) . . ?
C5 C6 C7 125.87(18) . . ?
N3 C7 N5 108.65(16) . . ?
N3 C7 C6 120.87(17) . . ?
N5 C7 C6 130.46(17) . . ?
N4 C8 N5 110.16(16) . . ?
N4 C8 C9 124.14(19) . . ?
N5 C8 C9 125.67(18) . . ?
N7 C9 C8 115.8(2) . . ?
N7 C9 C13 123.9(2) . . ?
C13 C9 C8 120.3(2) . . ?
N7 C10 H10 118.5 . . ?
N7 C10 C11 123.0(3) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C12 117.7(2) . . ?
C9 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
N8 C14 S2 175.1(3) . . ?
N8 C14 S2A 165.4(4) . . ?
N9 C15 H15 118.5 . . ?
N9 C15 C16 123.0(2) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(2) . . ?
C19 C18 H18 120.8 . . ?
N9 C19 C18 121.92(18) . . ?
N9 C19 C20 112.29(16) . . ?
C18 C19 C20 125.79(19) . . ?
N10 C20 N12 108.83(16) . . ?
N10 C20 C19 120.98(17) . . ?
N12 C20 C19 130.18(17) . . ?
N11 C21 N12 109.62(16) . . ?
N11 C21 C22 123.91(17) . . ?
N12 C21 C22 126.46(17) . . ?
N14 C22 C21 117.51(17) . . ?
N14 C22 C26 123.04(19) . . ?
C26 C22 C21 119.45(18) . . ?
N14 C23 H23 117.8 . . ?
N14 C23 C24 124.5(2) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(2) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.6 . . ?
C22 C26 H26 120.6 . . ?
C25 C26 C22 118.9(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 2.1153(18) . ?
Fe1 N1 2.1153(18) 3_565 ?
Fe1 N2 2.2224(16) . ?
Fe1 N2 2.2224(16) 3_565 ?
Fe1 N3 2.1505(16) 3_565 ?
Fe1 N3 2.1505(16) . ?
Fe2 N8 2.1313(19) . ?
Fe2 N8 2.1313(19) 3_566 ?
Fe2 N9 2.1786(16) . ?
Fe2 N9 2.1786(16) 3_566 ?
Fe2 N10 2.1503(15) . ?
Fe2 N10 2.1502(15) 3_566 ?
S1 C1 1.621(2) . ?
S2 C14 1.637(3) . ?
N1 C1 1.163(3) . ?
N2 C2 1.338(2) . ?
N2 C6 1.351(2) . ?
N3 N4 1.372(2) . ?
N3 C7 1.321(2) . ?
N4 C8 1.317(2) . ?
N5 N6 1.421(2) . ?
N5 C7 1.358(2) . ?
N5 C8 1.367(3) . ?
N6 H6A 0.94(2) . ?
N6 H6B 0.89(2) . ?
N7 C9 1.342(3) . ?
N7 C10 1.333(3) . ?
N8 C14 1.150(3) . ?
N9 C15 1.332(2) . ?
N9 C19 1.350(2) . ?
N10 N11 1.372(2) . ?
N10 C20 1.319(2) . ?
N11 C21 1.318(2) . ?
N12 N13 1.416(2) . ?
N12 C20 1.352(2) . ?
N12 C21 1.369(2) . ?
N13 H13A 0.82(2) . ?
N13 H13B 0.84(2) . ?
N14 C22 1.335(2) . ?
N14 C23 1.339(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.371(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.379(3) . ?
C6 C7 1.470(3) . ?
C8 C9 1.471(3) . ?
C9 C13 1.380(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.371(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9400 . ?
C14 S2A 1.659(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.372(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.383(3) . ?
C19 C20 1.466(3) . ?
C21 C22 1.467(3) . ?
C22 C26 1.385(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.366(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.373(3) . ?
C26 H26 0.9400 . ?
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 0.94(2) 2.63(3) 3.575(3) 175(2) 3_666 yes
N6 H6B S1 0.89(2) 3.01(2) 3.429(2) 110.9(18) 1_655 yes
N6 H6B N7 0.89(2) 2.11(3) 2.863(3) 142(2) . yes
N13 H13A N14 0.82(2) 2.26(3) 2.873(3) 132(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 -178.15(16) . . . . ?
Fe1 N2 C6 C5 178.95(16) . . . . ?
Fe1 N2 C6 C7 -1.6(2) . . . . ?
Fe1 N3 N4 C8 163.04(15) . . . . ?
Fe1 N3 C7 N5 -167.56(12) . . . . ?
Fe1 N3 C7 C6 11.0(2) . . . . ?
Fe2 N9 C15 C16 177.53(15) . . . . ?
Fe2 N9 C19 C18 -178.01(15) . . . . ?
Fe2 N9 C19 C20 2.2(2) . . . . ?
Fe2 N10 N11 C21 -174.99(15) . . . . ?
Fe2 N10 C20 N12 175.93(12) . . . . ?
Fe2 N10 C20 C19 -5.3(2) . . . . ?
N2 C2 C3 C4 -0.6(3) . . . . ?
N2 C6 C7 N3 -6.2(3) . . . . ?
N2 C6 C7 N5 171.95(19) . . . . ?
N3 N4 C8 N5 0.3(2) . . . . ?
N3 N4 C8 C9 -178.04(18) . . . . ?
N4 N3 C7 N5 -1.4(2) . . . . ?
N4 N3 C7 C6 177.13(17) . . . . ?
N4 C8 C9 N7 158.3(2) . . . . ?
N4 C8 C9 C13 -19.8(3) . . . . ?
N5 C8 C9 N7 -19.8(3) . . . . ?
N5 C8 C9 C13 162.1(2) . . . . ?
N6 N5 C7 N3 -179.01(18) . . . . ?
N6 N5 C7 C6 2.7(3) . . . . ?
N6 N5 C8 N4 179.46(19) . . . . ?
N6 N5 C8 C9 -2.3(3) . . . . ?
N7 C9 C13 C12 -0.3(4) . . . . ?
N7 C10 C11 C12 -0.4(4) . . . . ?
N9 C15 C16 C17 0.7(3) . . . . ?
N9 C19 C20 N10 2.1(3) . . . . ?
N9 C19 C20 N12 -179.37(19) . . . . ?
N10 N11 C21 N12 0.2(2) . . . . ?
N10 N11 C21 C22 -178.64(17) . . . . ?
N11 N10 C20 N12 -0.5(2) . . . . ?
N11 N10 C20 C19 178.32(16) . . . . ?
N11 C21 C22 N14 -175.61(18) . . . . ?
N11 C21 C22 C26 5.2(3) . . . . ?
N12 C21 C22 N14 5.8(3) . . . . ?
N12 C21 C22 C26 -173.44(19) . . . . ?
N13 N12 C20 N10 179.63(18) . . . . ?
N13 N12 C20 C19 1.0(3) . . . . ?
N13 N12 C21 N11 -179.44(19) . . . . ?
N13 N12 C21 C22 -0.7(3) . . . . ?
N14 C22 C26 C25 -2.2(3) . . . . ?
N14 C23 C24 C25 -2.5(4) . . . . ?
C2 N2 C6 C5 0.2(3) . . . . ?
C2 N2 C6 C7 179.66(16) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 N2 -0.8(3) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C5 C6 C7 N3 173.2(2) . . . . ?
C5 C6 C7 N5 -8.7(3) . . . . ?
C6 N2 C2 C3 0.4(3) . . . . ?
C7 N3 N4 C8 0.7(2) . . . . ?
C7 N5 C8 N4 -1.1(2) . . . . ?
C7 N5 C8 C9 177.19(19) . . . . ?
C8 N5 C7 N3 1.5(2) . . . . ?
C8 N5 C7 C6 -176.8(2) . . . . ?
C8 C9 C13 C12 177.7(2) . . . . ?
C9 N7 C10 C11 0.6(4) . . . . ?
C10 N7 C9 C8 -178.3(2) . . . . ?
C10 N7 C9 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C9 0.5(4) . . . . ?
C15 N9 C19 C18 0.6(3) . . . . ?
C15 N9 C19 C20 -179.21(17) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 N9 0.0(3) . . . . ?
C17 C18 C19 C20 179.8(2) . . . . ?
C18 C19 C20 N10 -177.7(2) . . . . ?
C18 C19 C20 N12 0.8(3) . . . . ?
C19 N9 C15 C16 -1.0(3) . . . . ?
C20 N10 N11 C21 0.2(2) . . . . ?
C20 N12 C21 N11 -0.5(2) . . . . ?
C20 N12 C21 C22 178.31(18) . . . . ?
C21 N12 C20 N10 0.6(2) . . . . ?
C21 N12 C20 C19 -178.08(19) . . . . ?
C21 C22 C26 C25 177.0(2) . . . . ?
C22 N14 C23 C24 0.9(4) . . . . ?
C23 N14 C22 C21 -177.77(19) . . . . ?
C23 N14 C22 C26 1.4(3) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C24 C25 C26 C22 0.5(4) . . . . ?
