#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:24:17 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133378.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_7133378
loop_
_publ_author_name
'Ríos, Pablo'
'See, Matthew S.'
'Gonzalez, Oscar'
'Handford, Rex C.'
'Nicolay, Amélie'
'Rao, Guodong'
'Britt, R. David'
'Bediako, D. Kwabena'
'Tilley, T. Don'
_publ_section_title
;
 Iron homo- and heterobimetallic complexes supported by a symmetrical
 dinucleating ligand.
;
_journal_issue                   67
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8912
_journal_page_last               8915
_journal_paper_doi               10.1039/d4cc02155j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C30 H28 Cl2 Fe N8'
_chemical_formula_sum            'C30 H28 Cl2 Fe N8'
_chemical_formula_weight         627.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.3189(13)
_cell_length_b                   12.0713(5)
_cell_length_c                   16.0669(7)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      2.66
_cell_volume                     5790.2(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51031
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.419
_diffrn_reflns_theta_min         2.183
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.9098.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       needle
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+5.0626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8125
_reflns_number_total             8842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02155j2.cif
_cod_data_source_block           final_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7133376--7133380.cif.'
_cod_database_code               7133378
_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   0.906
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C21(H21), C24(H24)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.70264(2) 0.34787(2) 0.26932(2) 0.01787(5) Uani 1 1 d . . . . .
Cl1 Cl 0.67435(2) 0.50123(3) 0.31089(2) 0.02927(7) Uani 1 1 d . . . . .
Cl2 Cl 0.66086(2) 0.25901(3) 0.15133(2) 0.03682(9) Uani 1 1 d . . . . .
N1 N 0.67682(3) 0.20930(8) 0.41284(6) 0.01689(17) Uani 1 1 d . . . . .
N2 N 0.73592(3) 0.22384(8) 0.35865(6) 0.01583(16) Uani 1 1 d . . . . .
N3 N 0.55853(3) 0.32580(8) 0.43989(6) 0.01834(17) Uani 1 1 d . . . . .
N4 N 0.83070(3) 0.35255(8) 0.22869(6) 0.01791(18) Uani 1 1 d . . . . .
N5 N 0.59041(3) 0.18818(9) 0.51956(7) 0.02090(19) Uani 1 1 d . . . . .
N6 N 0.55578(3) 0.25507(9) 0.50390(7) 0.02143(19) Uani 1 1 d . . . . .
N7 N 0.76923(3) 0.35037(8) 0.25919(7) 0.01905(18) Uani 1 1 d . . . . .
N8 N 0.79126(3) 0.40578(9) 0.21491(7) 0.02073(19) Uani 1 1 d . . . . .
C1 C 0.71674(3) 0.16835(9) 0.41202(7) 0.01522(18) Uani 1 1 d . . . . .
C2 C 0.83358(4) 0.26319(9) 0.28081(7) 0.01805(19) Uani 1 1 d . . . . .
H2 H 0.857269 0.213532 0.299358 0.022 Uiso 1 1 calc R U . . .
C3 C 0.65719(4) 0.16255(9) 0.46631(7) 0.01628(19) Uani 1 1 d . . . . .
C4 C 0.61525(4) 0.21577(9) 0.46605(7) 0.01732(19) Uani 1 1 d . . . . .
C5 C 0.71617(4) 0.02940(9) 0.51966(7) 0.0187(2) Uani 1 1 d . . . . .
H5 H 0.728951 -0.030322 0.554982 0.022 Uiso 1 1 calc R U . . .
C6 C 0.79396(3) 0.26194(9) 0.30025(7) 0.01633(19) Uani 1 1 d . . . . .
C7 C 0.67572(4) 0.07141(9) 0.52126(7) 0.01819(19) Uani 1 1 d . . . . .
H7 H 0.660717 0.040792 0.557635 0.022 Uiso 1 1 calc R U . . .
C8 C 0.73825(3) 0.07784(9) 0.46372(7) 0.01644(19) Uani 1 1 d . . . . .
C9 C 0.77583(3) 0.19109(9) 0.35483(7) 0.01600(18) Uani 1 1 d . . . . .
C10 C 0.86301(4) 0.38515(9) 0.18539(7) 0.01769(19) Uani 1 1 d . . . . .
C11 C 0.79868(4) 0.09855(9) 0.40114(7) 0.0187(2) Uani 1 1 d . . . . .
H11 H 0.825893 0.075893 0.394719 0.022 Uiso 1 1 calc R U . . .
C12 C 0.89364(4) 0.35917(10) 0.06799(8) 0.0215(2) Uani 1 1 d . . . . .
H12 H 0.892431 0.327188 0.014667 0.026 Uiso 1 1 calc R U . . .
C13 C 0.92989(4) 0.47982(10) 0.18696(8) 0.0213(2) Uani 1 1 d . . . . .
H13 H 0.952911 0.528970 0.213049 0.026 Uiso 1 1 calc R U . . .
C14 C 0.59510(4) 0.30395(10) 0.41522(8) 0.0194(2) Uani 1 1 d . . . . .
H14 H 0.604614 0.340511 0.373046 0.023 Uiso 1 1 calc R U . . .
C15 C 0.85978(4) 0.33558(10) 0.10555(8) 0.0198(2) Uani 1 1 d . . . . .
C16 C 0.47242(4) 0.58957(11) 0.33125(8) 0.0220(2) Uani 1 1 d . . . . .
C17 C 0.89703(4) 0.45860(9) 0.22750(7) 0.0194(2) Uani 1 1 d . . . . .
C18 C 0.52746(4) 0.41498(9) 0.40781(7) 0.0183(2) Uani 1 1 d . . . . .
C19 C 0.77997(4) 0.04272(9) 0.45577(7) 0.0193(2) Uani 1 1 d . . . . .
H19 H 0.794614 -0.017945 0.487473 0.023 Uiso 1 1 calc R U . . .
C1A C 0.92907(4) 0.42928(10) 0.10845(8) 0.0212(2) Uani 1 1 d . . . . .
C20 C 0.89889(5) 0.51076(11) 0.31346(8) 0.0267(2) Uani 1 1 d . . . . .
H20A H 0.872497 0.554699 0.306611 0.040 Uiso 1 1 calc R U . . .
H20B H 0.924935 0.557109 0.332706 0.040 Uiso 1 1 calc R U . . .
H20C H 0.900418 0.453803 0.355956 0.040 Uiso 1 1 calc R U . . .
C21 C 0.45722(4) 0.48091(11) 0.31680(8) 0.0236(2) Uani 1 1 d . . . . .
H21 H 0.428236 0.467612 0.281003 0.028 Uiso 1 1 calc R U . . .
C22 C 0.54324(4) 0.52299(10) 0.42798(8) 0.0209(2) Uani 1 1 d . . . . .
C23 C 0.48429(4) 0.39141(10) 0.35458(8) 0.0215(2) Uani 1 1 d . . . . .
C24 C 0.51491(4) 0.60928(10) 0.38893(8) 0.0228(2) Uani 1 1 d . . . . .
H24 H 0.524544 0.681955 0.401579 0.027 Uiso 1 1 calc R U . . .
C25 C 0.82157(4) 0.25943(12) 0.06202(9) 0.0275(3) Uani 1 1 d . . . . .
H25A H 0.825289 0.190493 0.093190 0.041 Uiso 1 1 calc R U . . .
H25B H 0.821197 0.246028 0.002907 0.041 Uiso 1 1 calc R U . . .
H25C H 0.793835 0.293146 0.062167 0.041 Uiso 1 1 calc R U . . .
C26 C 0.96630(4) 0.45033(12) 0.06871(9) 0.0281(3) Uani 1 1 d . . . . .
H26A H 0.993118 0.414053 0.103053 0.042 Uiso 1 1 calc R U . . .
H26B H 0.971597 0.528562 0.067580 0.042 Uiso 1 1 calc R U . . .
H26C H 0.957838 0.421736 0.010230 0.042 Uiso 1 1 calc R U . . .
C27 C 0.44403(4) 0.68525(12) 0.28607(9) 0.0284(3) Uani 1 1 d . . . . .
H27A H 0.416975 0.657626 0.245379 0.043 Uiso 1 1 calc R U . . .
H27B H 0.460291 0.728078 0.255391 0.043 Uiso 1 1 calc R U . . .
H27C H 0.436685 0.731127 0.328611 0.043 Uiso 1 1 calc R U . . .
C28 C 0.58926(4) 0.54622(12) 0.48989(10) 0.0308(3) Uani 1 1 d . . . . .
H28A H 0.594802 0.498279 0.539706 0.046 Uiso 1 1 calc R U . . .
H28B H 0.590876 0.622018 0.508684 0.046 Uiso 1 1 calc R U . . .
H28C H 0.611375 0.533146 0.460668 0.046 Uiso 1 1 calc R U . . .
C29 C 0.46715(5) 0.27398(12) 0.33774(10) 0.0327(3) Uani 1 1 d . . . . .
H29A H 0.487394 0.231042 0.316296 0.049 Uiso 1 1 calc R U . . .
H29B H 0.438061 0.274279 0.295124 0.049 Uiso 1 1 calc R U . . .
H29C H 0.465092 0.242004 0.391107 0.049 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 0.0034 0.0017 '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'
Cl Cl 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3511 0.8891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 '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
Cl2 Fe1 Cl1 117.935(16) . . ?
N2 Fe1 Cl1 122.71(3) . . ?
N2 Fe1 Cl2 106.18(3) . . ?
N2 Fe1 N7 76.72(4) . . ?
N7 Fe1 Cl1 119.56(3) . . ?
N7 Fe1 Cl2 106.11(3) . . ?
C3 N1 C1 117.63(9) . . ?
C1 N2 Fe1 123.65(7) . . ?
C9 N2 Fe1 117.11(7) . . ?
C9 N2 C1 118.82(9) . . ?
N6 N3 C18 123.41(9) . . ?
C14 N3 N6 110.73(9) . . ?
C14 N3 C18 125.78(10) . . ?
N8 N4 C2 111.58(9) . . ?
N8 N4 C10 122.04(9) . . ?
C2 N4 C10 126.17(9) . . ?
N6 N5 C4 108.92(9) . . ?
N5 N6 N3 107.06(9) . . ?
N8 N7 Fe1 137.01(8) . . ?
N8 N7 C6 110.20(9) . . ?
C6 N7 Fe1 112.06(7) . . ?
N7 N8 N4 105.85(9) . . ?
N1 C1 N2 114.35(9) . . ?
N1 C1 C8 123.79(10) . . ?
N2 C1 C8 121.83(10) . . ?
N4 C2 H2 127.6 . . ?
N4 C2 C6 104.77(9) . . ?
C6 C2 H2 127.6 . . ?
N1 C3 C4 113.83(9) . . ?
N1 C3 C7 123.43(10) . . ?
C7 C3 C4 122.71(10) . . ?
N5 C4 C3 125.06(10) . . ?
N5 C4 C14 108.48(10) . . ?
C14 C4 C3 126.41(10) . . ?
C7 C5 H5 120.3 . . ?
C7 C5 C8 119.37(10) . . ?
C8 C5 H5 120.3 . . ?
N7 C6 C2 107.59(9) . . ?
N7 C6 C9 118.82(9) . . ?
C2 C6 C9 133.56(10) . . ?
C3 C7 H7 120.6 . . ?
C5 C7 C3 118.73(10) . . ?
C5 C7 H7 120.6 . . ?
C1 C8 C5 117.04(10) . . ?
C1 C8 C19 117.85(10) . . ?
C5 C8 C19 125.10(10) . . ?
N2 C9 C6 113.32(9) . . ?
N2 C9 C11 123.01(10) . . ?
C11 C9 C6 123.64(10) . . ?
C15 C10 N4 117.41(10) . . ?
C15 C10 C17 123.58(10) . . ?
C17 C10 N4 118.89(10) . . ?
C9 C11 H11 120.7 . . ?
C19 C11 C9 118.68(10) . . ?
C19 C11 H11 120.7 . . ?
C15 C12 H12 119.2 . . ?
C1A C12 H12 119.2 . . ?
C1A C12 C15 121.60(11) . . ?
C17 C13 H13 119.1 . . ?
C1A C13 H13 119.1 . . ?
C1A C13 C17 121.77(11) . . ?
N3 C14 C4 104.81(10) . . ?
N3 C14 H14 127.6 . . ?
C4 C14 H14 127.6 . . ?
C10 C15 C12 117.19(11) . . ?
C10 C15 C25 121.19(10) . . ?
C12 C15 C25 121.63(11) . . ?
C21 C16 C24 118.82(11) . . ?
C21 C16 C27 121.41(11) . . ?
C24 C16 C27 119.77(12) . . ?
C10 C17 C13 116.91(11) . . ?
C10 C17 C20 121.61(10) . . ?
C13 C17 C20 121.46(11) . . ?
C22 C18 N3 117.50(10) . . ?
C23 C18 N3 119.55(10) . . ?
C23 C18 C22 122.85(11) . . ?
C8 C19 H19 120.2 . . ?
C11 C19 C8 119.70(10) . . ?
C11 C19 H19 120.2 . . ?
C12 C1A C13 118.88(10) . . ?
C12 C1A C26 120.89(11) . . ?
C13 C1A C26 120.22(11) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21 119.1 . . ?
C16 C21 C23 121.72(11) . . ?
C23 C21 H21 119.1 . . ?
C18 C22 C28 121.77(11) . . ?
C24 C22 C18 117.52(11) . . ?
C24 C22 C28 120.71(11) . . ?
C18 C23 C21 117.30(11) . . ?
C18 C23 C29 121.86(11) . . ?
C21 C23 C29 120.85(11) . . ?
C16 C24 H24 119.2 . . ?
C22 C24 C16 121.58(12) . . ?
C22 C24 H24 119.2 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1A C26 H26A 109.5 . . ?
C1A C26 H26B 109.5 . . ?
C1A C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 Cl1 2.2396(4) . ?
Fe1 Cl2 2.2264(4) . ?
Fe1 N2 2.1175(9) . ?
Fe1 N7 2.1404(10) . ?
N1 C1 1.3482(13) . ?
N1 C3 1.3243(14) . ?
N2 C1 1.3623(14) . ?
N2 C9 1.3301(13) . ?
N3 N6 1.3592(13) . ?
N3 C14 1.3462(14) . ?
N3 C18 1.4382(14) . ?
N4 N8 1.3501(13) . ?
N4 C2 1.3516(14) . ?
N4 C10 1.4452(14) . ?
N5 N6 1.3140(14) . ?
N5 C4 1.3637(14) . ?
N7 N8 1.3139(13) . ?
N7 C6 1.3660(14) . ?
C1 C8 1.4140(14) . ?
C2 H2 0.9300 . ?
C2 C6 1.3682(15) . ?
C3 C4 1.4613(15) . ?
C3 C7 1.4201(15) . ?
C4 C14 1.3736(15) . ?
C5 H5 0.9300 . ?
C5 C7 1.3720(15) . ?
C5 C8 1.4155(15) . ?
C6 C9 1.4574(15) . ?
C7 H7 0.9300 . ?
C8 C19 1.4156(15) . ?
C9 C11 1.4113(15) . ?
C10 C15 1.3911(16) . ?
C10 C17 1.3940(16) . ?
C11 H11 0.9300 . ?
C11 C19 1.3708(16) . ?
C12 H12 0.9300 . ?
C12 C15 1.3987(16) . ?
C12 C1A 1.3908(17) . ?
C13 H13 0.9300 . ?
C13 C17 1.3978(16) . ?
C13 C1A 1.3944(17) . ?
C14 H14 0.9300 . ?
C15 C25 1.5034(17) . ?
C16 C21 1.3907(18) . ?
C16 C24 1.3933(17) . ?
C16 C27 1.5039(17) . ?
C17 C20 1.5029(17) . ?
C18 C22 1.3972(16) . ?
C18 C23 1.3935(15) . ?
C19 H19 0.9300 . ?
C1A C26 1.5105(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C23 1.3940(17) . ?
C22 C24 1.3890(16) . ?
C22 C28 1.5096(17) . ?
C23 C29 1.5110(18) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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 C1 N1 -9.04(13) . . . . ?
Fe1 N2 C1 C8 172.90(8) . . . . ?
Fe1 N2 C9 C6 11.20(12) . . . . ?
Fe1 N2 C9 C11 -170.42(8) . . . . ?
Fe1 N7 N8 N4 -169.65(9) . . . . ?
Fe1 N7 C6 C2 172.42(7) . . . . ?
Fe1 N7 C6 C9 -9.54(12) . . . . ?
N1 C1 C8 C5 -0.60(16) . . . . ?
N1 C1 C8 C19 179.44(10) . . . . ?
N1 C3 C4 N5 -175.22(11) . . . . ?
N1 C3 C4 C14 1.98(16) . . . . ?
N1 C3 C7 C5 0.35(17) . . . . ?
N2 C1 C8 C5 177.28(10) . . . . ?
N2 C1 C8 C19 -2.68(16) . . . . ?
N2 C9 C11 C19 -3.13(17) . . . . ?
N3 C18 C22 C24 172.84(10) . . . . ?
N3 C18 C22 C28 -7.24(17) . . . . ?
N3 C18 C23 C21 -172.58(10) . . . . ?
N3 C18 C23 C29 7.23(17) . . . . ?
N4 C2 C6 N7 -0.10(12) . . . . ?
N4 C2 C6 C9 -177.74(12) . . . . ?
N4 C10 C15 C12 -173.94(10) . . . . ?
N4 C10 C15 C25 5.73(16) . . . . ?
N4 C10 C17 C13 174.22(10) . . . . ?
N4 C10 C17 C20 -4.51(16) . . . . ?
N5 C4 C14 N3 -0.34(13) . . . . ?
N6 N3 C14 C4 0.36(13) . . . . ?
N6 N3 C18 C22 110.17(13) . . . . ?
N6 N3 C18 C23 -73.42(15) . . . . ?
N6 N5 C4 C3 177.81(11) . . . . ?
N6 N5 C4 C14 0.19(13) . . . . ?
N7 C6 C9 N2 -0.75(15) . . . . ?
N7 C6 C9 C11 -179.12(10) . . . . ?
N8 N4 C2 C6 -0.28(13) . . . . ?
N8 N4 C10 C15 -90.10(13) . . . . ?
N8 N4 C10 C17 93.69(13) . . . . ?
N8 N7 C6 C2 0.46(13) . . . . ?
N8 N7 C6 C9 178.50(10) . . . . ?
C1 N1 C3 C4 177.08(9) . . . . ?
C1 N1 C3 C7 -0.89(16) . . . . ?
C1 N2 C9 C6 -175.92(9) . . . . ?
C1 N2 C9 C11 2.46(16) . . . . ?
C1 C8 C19 C11 1.95(16) . . . . ?
C2 N4 N8 N7 0.56(13) . . . . ?
C2 N4 C10 C15 84.30(14) . . . . ?
C2 N4 C10 C17 -91.91(14) . . . . ?
C2 C6 C9 N2 176.67(12) . . . . ?
C2 C6 C9 C11 -1.7(2) . . . . ?
C3 N1 C1 N2 -177.00(9) . . . . ?
C3 N1 C1 C8 1.03(16) . . . . ?
C3 C4 C14 N3 -177.91(10) . . . . ?
C4 N5 N6 N3 0.03(13) . . . . ?
C4 C3 C7 C5 -177.45(10) . . . . ?
C5 C8 C19 C11 -178.02(11) . . . . ?
C6 N7 N8 N4 -0.61(13) . . . . ?
C6 C9 C11 C19 175.08(10) . . . . ?
C7 C3 C4 N5 2.78(17) . . . . ?
C7 C3 C4 C14 179.97(11) . . . . ?
C7 C5 C8 C1 0.02(16) . . . . ?
C7 C5 C8 C19 179.98(11) . . . . ?
C8 C5 C7 C3 0.10(16) . . . . ?
C9 N2 C1 N1 178.58(9) . . . . ?
C9 N2 C1 C8 0.52(15) . . . . ?
C9 C11 C19 C8 0.78(17) . . . . ?
C10 N4 N8 N7 175.70(10) . . . . ?
C10 N4 C2 C6 -175.17(10) . . . . ?
C14 N3 N6 N5 -0.25(13) . . . . ?
C14 N3 C18 C22 -66.10(15) . . . . ?
C14 N3 C18 C23 110.31(13) . . . . ?
C15 C10 C17 C13 -1.75(17) . . . . ?
C15 C10 C17 C20 179.52(11) . . . . ?
C15 C12 C1A C13 -2.10(18) . . . . ?
C15 C12 C1A C26 177.59(11) . . . . ?
C16 C21 C23 C18 0.03(18) . . . . ?
C16 C21 C23 C29 -179.78(12) . . . . ?
C17 C10 C15 C12 2.08(17) . . . . ?
C17 C10 C15 C25 -178.25(11) . . . . ?
C17 C13 C1A C12 2.45(18) . . . . ?
C17 C13 C1A C26 -177.24(11) . . . . ?
C18 N3 N6 N5 -177.02(10) . . . . ?
C18 N3 C14 C4 177.03(10) . . . . ?
C18 C22 C24 C16 -0.43(18) . . . . ?
C1A C12 C15 C10 -0.08(17) . . . . ?
C1A C12 C15 C25 -179.75(12) . . . . ?
C1A C13 C17 C10 -0.59(17) . . . . ?
C1A C13 C17 C20 178.14(11) . . . . ?
C21 C16 C24 C22 3.89(18) . . . . ?
C22 C18 C23 C21 3.64(17) . . . . ?
C22 C18 C23 C29 -176.56(12) . . . . ?
C23 C18 C22 C24 -3.45(18) . . . . ?
C23 C18 C22 C28 176.47(12) . . . . ?
C24 C16 C21 C23 -3.68(18) . . . . ?
C27 C16 C21 C23 176.31(11) . . . . ?
C27 C16 C24 C22 -176.10(11) . . . . ?
C28 C22 C24 C16 179.65(12) . . . . ?
