#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060822.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_7060822
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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-12
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.283(7)
_cell_angle_beta                 90.790(8)
_cell_angle_gamma                90.653(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2535(13)
_cell_length_b                   11.3483(8)
_cell_length_c                   12.2374(15)
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.24
_cell_volume                     1260.0(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.323
_diffrn_measured_fraction_theta_max 0.281
_diffrn_measurement_device       'Xiphos II 4-circle 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  0.0564
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.323
_diffrn_reflns_Laue_measured_fraction_max 0.281
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17608
_diffrn_reflns_point_group_measured_fraction_full 0.323
_diffrn_reflns_point_group_measured_fraction_max 0.281
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.910
_diffrn_reflns_theta_min         1.444
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec Ag I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8312.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0399
_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)+(0.0669P)²+0.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1426
_reflns_number_total             1985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           B_13_5kbar
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_database_code               7060822
_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   0.958
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1')
Uanis(N7) = Uanis(N7')
Uanis(C12) = Uanis(C12')
3. 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
4.a Rotating group:
 N6(H6A,H6B), N6'(H6'A,H6'B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C10'(H10'), C11'(H11'), C12'(H12'),
 C13'(H13')
;
_olex2_exptl_crystal_mounting_method
'Crystal was mounted inside a Diamond Anvil Cell'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.000000 0.500000 0.000000 0.0269(18) Uani 1 2 d S TU P . .
S1 S 0.7842(3) 0.52263(10) 0.3615(2) 0.040(2) Uani 1 1 d . U . . .
N1 N 0.9042(10) 0.4920(3) 0.1499(6) 0.043(5) Uani 1 1 d . U . . .
N2 N 0.7908(11) 0.4535(3) -0.0787(7) 0.029(4) Uani 1 1 d . U . . .
N3 N 0.8980(11) 0.6661(4) 0.0115(7) 0.028(3) Uani 1 1 d . U . . .
N4 N 0.9331(10) 0.7825(3) 0.0669(6) 0.032(3) Uani 1 1 d . U . . .
N5 N 0.7037(12) 0.7713(4) 0.0114(7) 0.025(3) Uani 1 1 d . U . . .
N6 N 0.5631(11) 0.7999(4) -0.0194(7) 0.033(4) Uani 1 1 d . U . . .
H6A H 0.569808 0.857743 -0.061009 0.039 Uiso 1 1 d GR . . . .
H6B H 0.518817 0.836798 0.038499 0.039 Uiso 1 1 d GR . . . .
N7 N 0.6651(9) 1.0007(3) 0.1549(6) 0.026(3) Uani 1 1 d . U . . .
C1 C 0.8528(11) 0.5051(4) 0.2371(7) 0.029(4) Uani 1 1 d . U . . .
C2 C 0.7429(16) 0.3426(5) -0.1283(11) 0.035(5) Uani 1 1 d . U . . .
H2 H 0.806377 0.278830 -0.134430 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6099(17) 0.3209(5) -0.1686(12) 0.038(5) Uani 1 1 d . U . . .
H3 H 0.581364 0.242107 -0.197928 0.046 Uiso 1 1 calc R . . . .
C4 C 0.5104(13) 0.4137(4) -0.1683(8) 0.044(5) Uani 1 1 d . U . . .
H4 H 0.417985 0.399919 -0.199289 0.052 Uiso 1 1 calc R . . . .
C5 C 0.5617(16) 0.5298(5) -0.1171(10) 0.033(4) Uani 1 1 d . U . . .
H5 H 0.501410 0.595479 -0.112796 0.039 Uiso 1 1 calc R . . . .
C6 C 0.6987(15) 0.5459(5) -0.0742(10) 0.028(4) Uani 1 1 d . U . . .
C7 C 0.7670(14) 0.6605(5) -0.0185(8) 0.022(3) Uani 1 1 d . U . . .
C8 C 0.8139(13) 0.8430(4) 0.0663(8) 0.028(3) Uani 1 1 d . U . . .
C9 C 0.7947(11) 0.9715(3) 0.1137(7) 0.026(4) Uani 1 1 d . U . . .
C10 C 0.6457(12) 1.1181(4) 0.1970(7) 0.038(6) Uani 1 1 d . U . . .
H10 H 0.559140 1.140533 0.232375 0.045 Uiso 1 1 calc R . . . .
C11 C 0.7446(13) 1.2060(4) 0.1910(8) 0.031(5) Uani 1 1 d . U . . .
H11 H 0.721358 1.286477 0.214056 0.037 Uiso 1 1 calc R . . . .
C12 C 0.8794(12) 1.1745(4) 0.1505(8) 0.036(4) Uani 1 1 d . U . . .
H12 H 0.951145 1.232017 0.148392 0.043 Uiso 1 1 calc R . . . .
C13 C 0.9038(12) 1.0525(4) 0.1128(8) 0.036(5) Uani 1 1 d . U . . .
H13 H 0.994416 1.026611 0.087080 0.043 Uiso 1 1 calc R . . . .
Fe1' Fe 0.500000 1.000000 0.500000 0.0255(14) Uani 1 2 d S TU P . .
S1' S 0.2829(3) 0.97538(11) 0.1364(2) 0.037(2) Uani 1 1 d . U . . .
N1' N 0.4051(12) 1.0046(4) 0.3507(7) 0.036(4) Uani 1 1 d . U . . .
N2' N 0.2979(9) 1.0441(3) 0.5749(6) 0.033(5) Uani 1 1 d . U . . .
N3' N 0.4029(9) 0.8345(3) 0.4878(6) 0.025(4) Uani 1 1 d . U . . .
N4' N 0.4349(9) 0.7189(3) 0.4354(6) 0.027(4) Uani 1 1 d . U . . .
N5' N 0.2048(9) 0.7266(3) 0.4859(6) 0.026(4) Uani 1 1 d . U . . .
N6' N 0.0673(10) 0.6951(3) 0.5149(8) 0.031(5) Uani 1 1 d . U . . .
H6'A H 0.011513 0.656490 0.449833 0.037 Uiso 1 1 d GR . . . .
H6'B H 0.070744 0.653956 0.562122 0.037 Uiso 1 1 d GR . . . .
N7' N 0.1659(12) 0.4928(4) 0.3491(8) 0.026(3) Uani 1 1 d . U . . .
C1' C 0.3538(15) 0.9924(5) 0.2635(9) 0.029(4) Uani 1 1 d . U . . .
C2' C 0.2518(12) 1.1545(4) 0.6213(8) 0.047(6) Uani 1 1 d . U . . .
H2' H 0.313492 1.219922 0.622073 0.056 Uiso 1 1 calc R . . . .
C3' C 0.1178(12) 1.1746(4) 0.6673(7) 0.038(6) Uani 1 1 d . U . . .
H3' H 0.091165 1.252177 0.699871 0.045 Uiso 1 1 calc R . . . .
C4' C 0.0233(12) 1.0803(4) 0.6652(8) 0.045(6) Uani 1 1 d . U . . .
H4' H -0.067611 1.093038 0.696398 0.054 Uiso 1 1 calc R . . . .
C5' C 0.0658(11) 0.9649(4) 0.6154(7) 0.030(6) Uani 1 1 d . U . . .
H5' H 0.003956 0.899105 0.612120 0.036 Uiso 1 1 calc R . . . .
C6' C 0.2006(11) 0.9517(4) 0.5718(7) 0.024(5) Uani 1 1 d . U . . .
C7' C 0.2695(11) 0.8378(3) 0.5191(7) 0.023(4) Uani 1 1 d . U . . .
C8' C 0.3158(11) 0.6559(4) 0.4353(7) 0.023(4) Uani 1 1 d . U . . .
C9' C 0.2933(13) 0.5266(4) 0.3852(9) 0.024(3) Uani 1 1 d . U . . .
C10' C 0.1425(12) 0.3758(4) 0.3074(7) 0.034(4) Uani 1 1 d . U . . .
H10' H 0.052279 0.349708 0.277182 0.041 Uiso 1 1 calc R . . . .
C11' C 0.2542(15) 0.2913(4) 0.3088(10) 0.036(4) Uani 1 1 d . U . . .
H11' H 0.235370 0.209699 0.284226 0.043 Uiso 1 1 calc R . . . .
C12' C 0.3825(16) 0.3285(5) 0.3445(10) 0.036(4) Uani 1 1 d . U . . .
H12' H 0.455843 0.272977 0.343563 0.043 Uiso 1 1 calc R . . . .
C13' C 0.4123(12) 0.4498(4) 0.3843(8) 0.035(4) Uani 1 1 d . U . . .
H13' H 0.504214 0.478293 0.408630 0.042 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 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 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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 2_765 . ?
N1 Fe1 N2 87.4(3) 2_765 2_765 ?
N1 Fe1 N2 92.6(3) 2_765 . ?
N1 Fe1 N2 92.6(3) . 2_765 ?
N1 Fe1 N2 87.4(3) . . ?
N1 Fe1 N3 93.89(18) 2_765 . ?
N1 Fe1 N3 86.11(18) 2_765 2_765 ?
N1 Fe1 N3 93.89(18) . 2_765 ?
N1 Fe1 N3 86.11(18) . . ?
N2 Fe1 N2 180.0 2_765 . ?
N3 Fe1 N2 76.1(3) . . ?
N3 Fe1 N2 103.9(3) . 2_765 ?
N3 Fe1 N2 103.9(3) 2_765 . ?
N3 Fe1 N2 76.1(3) 2_765 2_765 ?
N3 Fe1 N3 180.0(5) . 2_765 ?
C1 N1 Fe1 170.3(4) . . ?
C2 N2 Fe1 126.9(8) . . ?
C6 N2 Fe1 115.4(8) . . ?
C6 N2 C2 117.7(13) . . ?
N4 N3 Fe1 133.4(8) . . ?
C7 N3 Fe1 115.4(6) . . ?
C7 N3 N4 109.7(6) . . ?
C8 N4 N3 105.3(9) . . ?
C7 N5 N6 125.5(11) . . ?
C7 N5 C8 103.3(11) . . ?
C8 N5 N6 130.9(5) . . ?
N5 N6 H6A 108.5 . . ?
N5 N6 H6B 109.6 . . ?
H6A N6 H6B 101.9 . . ?
C9 N7 C10 115.9(6) . . ?
N1 C1 S1 178.5(11) . . ?
N2 C2 H2 118.5 . . ?
C3 C2 N2 123.0(8) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(9) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 122.6 . . ?
C3 C4 C5 114.9(13) . . ?
C5 C4 H4 122.6 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 122.1(9) . . ?
N2 C6 C7 111.2(13) . . ?
C5 C6 C7 126.8(7) . . ?
N3 C7 N5 110.6(10) . . ?
N3 C7 C6 121.3(6) . . ?
N5 C7 C6 128.1(13) . . ?
N4 C8 N5 111.1(5) . . ?
N4 C8 C9 126.5(11) . . ?
N5 C8 C9 122.4(10) . . ?
N7 C9 C8 115.4(7) . . ?
N7 C9 C13 123.7(4) . . ?
C13 C9 C8 121.0(6) . . ?
N7 C10 H10 117.9 . . ?
N7 C10 C11 124.1(6) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 117.0(7) . . ?
C13 C12 H12 121.5 . . ?
C9 C13 C12 119.7(7) . . ?
C9 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1' Fe1' N1' 180.0 2_676 . ?
N1' Fe1' N2' 88.2(3) 2_676 2_676 ?
N1' Fe1' N2' 91.8(3) 2_676 . ?
N1' Fe1' N2' 91.8(3) . 2_676 ?
N1' Fe1' N2' 88.2(3) . . ?
N1' Fe1' N3' 86.5(3) 2_676 2_676 ?
N1' Fe1' N3' 93.5(3) 2_676 . ?
N1' Fe1' N3' 86.5(3) . . ?
N1' Fe1' N3' 93.5(3) . 2_676 ?
N2' Fe1' N2' 180.0 2_676 . ?
N3' Fe1' N2' 102.36(18) 2_676 . ?
N3' Fe1' N2' 77.64(18) . . ?
N3' Fe1' N2' 77.64(18) 2_676 2_676 ?
N3' Fe1' N2' 102.36(18) . 2_676 ?
N3' Fe1' N3' 180.0 2_676 . ?
C1' N1' Fe1' 171.7(4) . . ?
C2' N2' Fe1' 127.0(5) . . ?
C2' N2' C6' 116.1(6) . . ?
C6' N2' Fe1' 116.9(2) . . ?
N4' N3' Fe1' 135.1(4) . . ?
C7' N3' Fe1' 114.5(3) . . ?
C7' N3' N4' 109.1(6) . . ?
C8' N4' N3' 106.1(5) . . ?
C7' N5' N6' 125.3(4) . . ?
C7' N5' C8' 103.4(7) . . ?
C8' N5' N6' 130.5(5) . . ?
N5' N6' H6'A 111.2 . . ?
N5' N6' H6'B 111.3 . . ?
H6'A N6' H6'B 111.9 . . ?
C9' N7' C10' 118.1(8) . . ?
N1' C1' S1' 178.8(11) . . ?
N2' C2' H2' 118.6 . . ?
N2' C2' C3' 122.9(7) . . ?
C3' C2' H2' 118.6 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 119.9(4) . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' H4' 120.6 . . ?
C3' C4' C5' 118.9(6) . . ?
C5' C4' H4' 120.6 . . ?
C4' C5' H5' 121.0 . . ?
C6' C5' C4' 117.9(7) . . ?
C6' C5' H5' 121.0 . . ?
N2' C6' C7' 108.7(6) . . ?
C5' C6' N2' 124.2(4) . . ?
C5' C6' C7' 127.0(6) . . ?
N3' C7' N5' 110.1(4) . . ?
N3' C7' C6' 121.8(6) . . ?
N5' C7' C6' 127.8(7) . . ?
N4' C8' N5' 111.2(5) . . ?
N4' C8' C9' 126.8(6) . . ?
N5' C8' C9' 122.0(8) . . ?
N7' C9' C8' 117.4(8) . . ?
N7' C9' C13' 124.9(6) . . ?
C13' C9' C8' 117.6(11) . . ?
N7' C10' H10' 119.7 . . ?
N7' C10' C11' 120.7(12) . . ?
C11' C10' H10' 119.7 . . ?
C10' C11' H11' 120.1 . . ?
C12' C11' C10' 119.7(6) . . ?
C12' C11' H11' 120.1 . . ?
C11' C12' H12' 119.4 . . ?
C11' C12' C13' 121.2(10) . . ?
C13' C12' H12' 119.4 . . ?
C9' C13' H13' 122.4 . . ?
C12' C13' C9' 115.2(11) . . ?
C12' C13' H13' 122.4 . . ?
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 2.066(4) 2_765 ?
Fe1 N1 2.066(4) . ?
Fe1 N2 2.163(12) . ?
Fe1 N2 2.163(12) 2_765 ?
Fe1 N3 2.098(5) . ?
Fe1 N3 2.098(5) 2_765 ?
S1 C1 1.634(6) . ?
N1 C1 1.158(7) . ?
N2 C2 1.353(14) . ?
N2 C6 1.353(11) . ?
N3 N4 1.394(9) . ?
N3 C7 1.259(19) . ?
N4 C8 1.306(13) . ?
N5 N6 1.408(17) . ?
N5 C7 1.379(6) . ?
N5 C8 1.380(19) . ?
N6 H6A 0.9083 . ?
N6 H6B 0.8605 . ?
N7 C9 1.327(9) . ?
N7 C10 1.347(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.32(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(2) . ?
C6 C7 1.475(17) . ?
C8 C9 1.474(6) . ?
C9 C13 1.360(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(6) . ?
C13 H13 0.9300 . ?
Fe1' N1' 2.026(12) 2_676 ?
Fe1' N1' 2.026(12) . ?
Fe1' N2' 2.116(5) . ?
Fe1' N2' 2.116(5) 2_676 ?
Fe1' N3' 2.050(5) 2_676 ?
Fe1' N3' 2.050(5) . ?
S1' C1' 1.655(14) . ?
N1' C1' 1.145(19) . ?
N2' C2' 1.347(4) . ?
N2' C6' 1.368(10) . ?
N3' N4' 1.381(4) . ?
N3' C7' 1.297(10) . ?
N4' C8' 1.306(12) . ?
N5' N6' 1.387(9) . ?
N5' C7' 1.375(10) . ?
N5' C8' 1.387(7) . ?
N6' H6'A 0.9696 . ?
N6' H6'B 0.8111 . ?
N7' C9' 1.281(19) . ?
N7' C10' 1.339(8) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.372(10) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.370(12) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.395(5) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.362(10) . ?
C6' C7' 1.482(5) . ?
C8' C9' 1.487(9) . ?
C9' C13' 1.412(13) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.420(13) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.30(2) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.391(10) . ?
C13' H13' 0.9300 . ?
