#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:22:28 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126787.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_7126787
loop_
_publ_author_name
'Alexandropoulos, Dimitris I.'
'Vignesh, Kuduva R.'
'Xie, Haomiao'
'Dunbar, Kim R.'
_publ_section_title
;
 Quinoxaline radical-bridged transition metal complexes with very strong
 antiferromagnetic coupling.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9122
_journal_page_last               9125
_journal_paper_doi               10.1039/d0cc03713c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C18 H12 Cl4 Fe2 N4, C20 H30 Co'
_chemical_formula_sum            'C38 H42 Cl4 Co Fe2 N4'
_chemical_formula_weight         867.18
_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   geom
_audit_creation_date             2017-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.501(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.440(3)
_cell_length_b                   15.842(3)
_cell_length_c                   18.607(4)
_cell_measurement_reflns_used    9169
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.46
_cell_volume                     3867.8(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.1-1 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      110.0
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ 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  0.0398
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            141519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.860
_diffrn_reflns_theta_min         2.137
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8312.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+3.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6721
_reflns_number_total             7441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03713c2.cif
_cod_data_source_block           da824_new_0m_a
_cod_depositor_comments
'Adding full bibliography for 7126785--7126787.cif.'
_cod_original_cell_volume        3868.0(13)
_cod_database_code               7126787
_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.
;
_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), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_shelx_shelxl_version_number     2014/7
_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 0.59207(2) 0.23412(2) 0.32890(2) 0.02007(7) Uani 1 1 d . . . . .
Fe2 Fe 0.73566(2) 0.61338(2) 0.49364(2) 0.02342(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67163(5) 0.16428(3) 0.25319(3) 0.03594(13) Uani 1 1 d . . . . .
Cl2 Cl 0.54410(4) 0.15183(3) 0.41429(3) 0.02949(11) Uani 1 1 d . . . . .
Cl3 Cl 0.81033(4) 0.70953(3) 0.43373(3) 0.03660(13) Uani 1 1 d . . . . .
Cl4 Cl 0.77823(5) 0.60438(4) 0.61782(3) 0.04331(15) Uani 1 1 d . . . . .
N1 N 0.65701(12) 0.34784(10) 0.36322(8) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.70660(12) 0.49701(10) 0.44661(8) 0.0197(3) Uani 1 1 d . . . . .
N3 N 0.47846(12) 0.31952(10) 0.27922(9) 0.0231(3) Uani 1 1 d . . . . .
N4 N 0.57873(13) 0.61706(10) 0.45356(9) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.77726(14) 0.43310(12) 0.44984(10) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.87404(15) 0.44067(13) 0.49678(11) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.8909 0.4903 0.5255 0.029 Uiso 1 1 calc R . . . .
C3 C 0.94452(15) 0.37690(13) 0.50144(11) 0.0257(4) Uani 1 1 d . . . . .
H3 H 1.0097 0.3827 0.5333 0.031 Uiso 1 1 calc R . . . .
C4 C 0.92059(15) 0.30374(13) 0.45951(11) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.9700 0.2603 0.4623 0.030 Uiso 1 1 calc R . . . .
C5 C 0.82542(15) 0.29420(12) 0.41404(11) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.8096 0.2441 0.3858 0.028 Uiso 1 1 calc R . . . .
C6 C 0.75219(14) 0.35789(12) 0.40928(10) 0.0187(4) Uani 1 1 d . . . . .
C7 C 0.59037(14) 0.41357(11) 0.35805(10) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.61150(14) 0.48412(11) 0.40383(10) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.49919(14) 0.40123(12) 0.29766(10) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.44437(15) 0.46624(12) 0.25712(10) 0.0215(4) Uani 1 1 d . . . . .
H10 H 0.4623 0.5234 0.2688 0.026 Uiso 1 1 calc R . . . .
C11 C 0.36348(16) 0.44702(13) 0.19966(11) 0.0268(4) Uani 1 1 d . . . . .
H11 H 0.3248 0.4908 0.1719 0.032 Uiso 1 1 calc R . . . .
C12 C 0.33951(17) 0.36338(14) 0.18304(11) 0.0312(5) Uani 1 1 d . . . . .
H12 H 0.2830 0.3487 0.1449 0.037 Uiso 1 1 calc R . . . .
C13 C 0.39957(16) 0.30183(13) 0.22317(11) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.3846 0.2444 0.2107 0.035 Uiso 1 1 calc R . . . .
C14 C 0.53622(14) 0.54661(12) 0.41815(10) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.43190(14) 0.53318(13) 0.40586(10) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.4030 0.4826 0.3830 0.026 Uiso 1 1 calc R . . . .
C16 C 0.37052(16) 0.59394(14) 0.42713(10) 0.0262(4) Uani 1 1 d . . . . .
H16 H 0.2987 0.5863 0.4175 0.031 Uiso 1 1 calc R . . . .
C17 C 0.41411(17) 0.66604(14) 0.46257(11) 0.0300(5) Uani 1 1 d . . . . .
H17 H 0.3732 0.7084 0.4780 0.036 Uiso 1 1 calc R . . . .
C18 C 0.51809(17) 0.67470(13) 0.47488(11) 0.0289(5) Uani 1 1 d . . . . .
H18 H 0.5484 0.7238 0.4996 0.035 Uiso 1 1 calc R . . . .
Co1 Co 0.84824(2) 0.48220(2) 0.15345(2) 0.01954(7) Uani 1 1 d . . . . .
C19 C 0.96867(18) 0.55325(15) 0.13833(12) 0.0342(5) Uani 1 1 d . . . . .
C20 C 0.95967(16) 0.47770(13) 0.09449(11) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.86148(17) 0.47943(13) 0.04581(11) 0.0270(4) Uani 1 1 d . . . . .
C22 C 0.80997(18) 0.55405(14) 0.06003(11) 0.0321(5) Uani 1 1 d . . . . .
C23 C 0.8763(2) 0.59932(13) 0.11687(13) 0.0349(5) Uani 1 1 d . . . . .
C24 C 1.0604(2) 0.5797(2) 0.19501(16) 0.0560(8) Uani 1 1 d . . . . .
H24A H 1.0387 0.6127 0.2335 0.084 Uiso 1 1 calc GR . . . .
H24B H 1.1050 0.6142 0.1717 0.084 Uiso 1 1 calc GR . . . .
H24C H 1.0974 0.5295 0.2170 0.084 Uiso 1 1 calc GR . . . .
C25 C 1.03835(19) 0.41099(17) 0.09643(15) 0.0425(6) Uani 1 1 d . . . . .
H25A H 1.0869 0.4127 0.1440 0.064 Uiso 1 1 calc GR . . . .
H25B H 1.0745 0.4209 0.0568 0.064 Uiso 1 1 calc GR . . . .
H25C H 1.0053 0.3555 0.0898 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.8218(2) 0.41567(17) -0.01232(13) 0.0429(6) Uani 1 1 d . . . . .
H26A H 0.8512 0.3603 0.0032 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.8405 0.4322 -0.0584 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.7474 0.4126 -0.0200 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.7054(2) 0.58171(19) 0.02012(14) 0.0517(7) Uani 1 1 d . . . . .
H27A H 0.6693 0.5338 -0.0070 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.7116 0.6271 -0.0144 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.6671 0.6023 0.0558 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.8518(3) 0.68365(15) 0.14570(17) 0.0538(8) Uani 1 1 d . . . . .
H28A H 0.7781 0.6881 0.1418 0.081 Uiso 1 1 calc GR . . . .
H28B H 0.8743 0.7287 0.1167 0.081 Uiso 1 1 calc GR . . . .
H28C H 0.8871 0.6892 0.1974 0.081 Uiso 1 1 calc GR . . . .
C29 C 0.85429(17) 0.47192(15) 0.26364(11) 0.0315(5) Uani 1 1 d . . . . .
C30 C 0.87986(18) 0.39340(15) 0.23478(12) 0.0342(5) Uani 1 1 d . . . . .
C31 C 0.79683(18) 0.36757(14) 0.17855(12) 0.0323(5) Uani 1 1 d . . . . .
C32 C 0.71828(16) 0.42861(14) 0.17315(11) 0.0277(4) Uani 1 1 d . . . . .
C33 C 0.75315(16) 0.49413(13) 0.22532(10) 0.0251(4) Uani 1 1 d . . . . .
C34 C 0.9201(2) 0.5198(2) 0.32483(13) 0.0499(7) Uani 1 1 d . . . . .
H34A H 0.9919 0.5107 0.3238 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.9075 0.5002 0.3720 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.9043 0.5802 0.3190 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.9753(2) 0.3434(2) 0.26121(16) 0.0563(8) Uani 1 1 d . . . . .
H35A H 0.9916 0.3118 0.2199 0.084 Uiso 1 1 calc GR . . . .
H35B H 0.9652 0.3039 0.2995 0.084 Uiso 1 1 calc GR . . . .
H35C H 1.0316 0.3818 0.2815 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.7906(3) 0.28873(16) 0.13300(17) 0.0545(8) Uani 1 1 d . . . . .
H36A H 0.7469 0.2989 0.0844 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.7619 0.2429 0.1575 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.8591 0.2729 0.1275 0.082 Uiso 1 1 calc GR . . . .
C37 C 0.61450(18) 0.4233(2) 0.12286(13) 0.0491(7) Uani 1 1 d . . . . .
H37A H 0.5832 0.4794 0.1173 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.5716 0.3846 0.1439 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.6211 0.4023 0.0746 0.074 Uiso 1 1 calc GR . . . .
C38 C 0.6953(2) 0.56988(16) 0.23976(13) 0.0396(6) Uani 1 1 d . . . . .
H38A H 0.7425 0.6172 0.2540 0.059 Uiso 1 1 calc GR . . . .
H38B H 0.6604 0.5577 0.2797 0.059 Uiso 1 1 calc GR . . . .
H38C H 0.6449 0.5847 0.1951 0.059 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Fe Fe 0.3463 0.8444 '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
Cl1 Fe1 Cl2 113.98(3) . . ?
N1 Fe1 Cl1 113.76(5) . . ?
N1 Fe1 Cl2 117.24(5) . . ?
N1 Fe1 N3 77.88(6) . . ?
N3 Fe1 Cl1 116.28(5) . . ?
N3 Fe1 Cl2 113.04(5) . . ?
Cl3 Fe2 Cl4 120.52(3) . . ?
N2 Fe2 Cl3 117.64(5) . . ?
N2 Fe2 Cl4 111.32(5) . . ?
N2 Fe2 N4 77.68(6) . . ?
N4 Fe2 Cl3 109.27(5) . . ?
N4 Fe2 Cl4 112.37(5) . . ?
C6 N1 Fe1 124.69(12) . . ?
C7 N1 Fe1 114.95(12) . . ?
C7 N1 C6 117.40(15) . . ?
C1 N2 Fe2 125.28(12) . . ?
C8 N2 Fe2 116.90(12) . . ?
C8 N2 C1 117.61(16) . . ?
C9 N3 Fe1 114.51(12) . . ?
C13 N3 Fe1 125.66(14) . . ?
C13 N3 C9 118.70(17) . . ?
C14 N4 Fe2 116.00(12) . . ?
C18 N4 Fe2 123.20(14) . . ?
C18 N4 C14 119.01(18) . . ?
N2 C1 C2 119.98(17) . . ?
N2 C1 C6 120.89(16) . . ?
C2 C1 C6 119.06(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.58(18) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.19(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.29(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.37(18) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C1 120.60(17) . . ?
N1 C6 C5 119.91(17) . . ?
C5 C6 C1 119.46(17) . . ?
N1 C7 C8 121.63(16) . . ?
N1 C7 C9 112.01(16) . . ?
C8 C7 C9 126.31(17) . . ?
N2 C8 C7 121.05(17) . . ?
N2 C8 C14 112.62(16) . . ?
C7 C8 C14 126.04(17) . . ?
N3 C9 C7 114.13(16) . . ?
N3 C9 C10 121.03(17) . . ?
C10 C9 C7 124.52(17) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.46(18) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.32(19) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.44(19) . . ?
C13 C12 H12 120.8 . . ?
N3 C13 C12 122.90(19) . . ?
N3 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N4 C14 C8 113.88(16) . . ?
N4 C14 C15 120.67(17) . . ?
C15 C14 C8 125.00(17) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.42(19) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.64(19) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.20(19) . . ?
C18 C17 H17 120.9 . . ?
N4 C18 C17 123.0(2) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C19 Co1 C21 68.76(9) . . ?
C19 Co1 C22 68.74(10) . . ?
C19 Co1 C29 108.80(9) . . ?
C19 Co1 C30 115.98(10) . . ?
C19 Co1 C32 170.91(9) . . ?
C19 Co1 C33 131.66(9) . . ?
C20 Co1 C19 41.29(9) . . ?
C20 Co1 C21 40.93(9) . . ?
C20 Co1 C22 69.01(9) . . ?
C20 Co1 C29 131.54(9) . . ?
C20 Co1 C30 108.37(9) . . ?
C20 Co1 C32 146.78(9) . . ?
C20 Co1 C33 171.27(8) . . ?
C22 Co1 C21 40.65(8) . . ?
C22 Co1 C33 115.16(9) . . ?
C23 Co1 C19 40.77(10) . . ?
C23 Co1 C20 69.03(9) . . ?
C23 Co1 C21 68.40(9) . . ?
C23 Co1 C22 40.69(10) . . ?
C23 Co1 C29 115.97(9) . . ?
C23 Co1 C30 148.23(10) . . ?
C23 Co1 C32 131.62(10) . . ?
C23 Co1 C33 108.69(9) . . ?
C29 Co1 C21 170.83(9) . . ?
C29 Co1 C22 147.69(10) . . ?
C29 Co1 C30 40.89(10) . . ?
C29 Co1 C32 68.70(8) . . ?
C29 Co1 C33 41.10(9) . . ?
C30 Co1 C21 131.39(9) . . ?
C30 Co1 C22 170.20(10) . . ?
C30 Co1 C32 68.29(9) . . ?
C30 Co1 C33 68.84(9) . . ?
C31 Co1 C19 147.53(10) . . ?
C31 Co1 C20 114.70(9) . . ?
C31 Co1 C21 108.13(9) . . ?
C31 Co1 C22 131.00(10) . . ?
C31 Co1 C23 170.38(10) . . ?
C31 Co1 C29 68.87(9) . . ?
C31 Co1 C30 40.63(9) . . ?
C31 Co1 C32 40.73(9) . . ?
C31 Co1 C33 68.99(9) . . ?
C32 Co1 C21 115.12(8) . . ?
C32 Co1 C22 108.39(9) . . ?
C32 Co1 C33 40.86(8) . . ?
C33 Co1 C21 146.97(9) . . ?
C20 C19 Co1 69.36(11) . . ?
C20 C19 C24 126.0(2) . . ?
C23 C19 Co1 69.58(12) . . ?
C23 C19 C20 107.9(2) . . ?
C23 C19 C24 126.2(2) . . ?
C24 C19 Co1 127.84(17) . . ?
C19 C20 Co1 69.36(11) . . ?
C19 C20 C25 127.2(2) . . ?
C21 C20 Co1 69.87(11) . . ?
C21 C20 C19 107.22(19) . . ?
C21 C20 C25 125.6(2) . . ?
C25 C20 Co1 127.69(15) . . ?
C20 C21 Co1 69.20(11) . . ?
C20 C21 C26 125.6(2) . . ?
C22 C21 Co1 69.63(11) . . ?
C22 C21 C20 108.51(19) . . ?
C22 C21 C26 125.8(2) . . ?
C26 C21 Co1 129.04(16) . . ?
C21 C22 Co1 69.72(12) . . ?
C21 C22 C27 126.1(2) . . ?
C23 C22 Co1 69.33(12) . . ?
C23 C22 C21 107.8(2) . . ?
C23 C22 C27 126.0(2) . . ?
C27 C22 Co1 128.05(16) . . ?
C19 C23 Co1 69.66(12) . . ?
C19 C23 C28 127.0(2) . . ?
C22 C23 Co1 69.99(12) . . ?
C22 C23 C19 108.61(19) . . ?
C22 C23 C28 124.3(2) . . ?
C28 C23 Co1 128.26(16) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Co1 69.62(12) . . ?
C30 C29 C33 107.84(19) . . ?
C30 C29 C34 125.5(2) . . ?
C33 C29 Co1 69.76(11) . . ?
C33 C29 C34 126.6(2) . . ?
C34 C29 Co1 127.95(16) . . ?
C29 C30 Co1 69.49(12) . . ?
C29 C30 C35 126.7(2) . . ?
C31 C30 Co1 69.33(12) . . ?
C31 C30 C29 108.4(2) . . ?
C31 C30 C35 124.9(2) . . ?
C35 C30 Co1 129.33(17) . . ?
C30 C31 Co1 70.04(12) . . ?
C30 C31 C32 108.1(2) . . ?
C30 C31 C36 126.6(2) . . ?
C32 C31 Co1 70.10(12) . . ?
C32 C31 C36 125.3(2) . . ?
C36 C31 Co1 126.40(16) . . ?
C31 C32 Co1 69.17(12) . . ?
C31 C32 C33 108.50(19) . . ?
C31 C32 C37 125.5(2) . . ?
C33 C32 Co1 69.70(11) . . ?
C33 C32 C37 125.9(2) . . ?
C37 C32 Co1 128.66(16) . . ?
C29 C33 Co1 69.15(11) . . ?
C29 C33 C38 125.8(2) . . ?
C32 C33 Co1 69.44(11) . . ?
C32 C33 C29 107.18(19) . . ?
C32 C33 C38 127.0(2) . . ?
C38 C33 Co1 128.12(15) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 2.2372(6) . ?
Fe1 Cl2 2.2545(6) . ?
Fe1 N1 2.0431(16) . ?
Fe1 N3 2.0989(17) . ?
Fe2 Cl3 2.2483(7) . ?
Fe2 Cl4 2.2615(8) . ?
Fe2 N2 2.0418(16) . ?
Fe2 N4 2.0801(17) . ?
N1 C6 1.386(2) . ?
N1 C7 1.363(2) . ?
N2 C1 1.381(2) . ?
N2 C8 1.367(2) . ?
N3 C9 1.353(2) . ?
N3 C13 1.346(2) . ?
N4 C14 1.358(2) . ?
N4 C18 1.340(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C7 C8 1.397(3) . ?
C7 C9 1.485(2) . ?
C8 C14 1.480(3) . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(3) . ?
C18 H18 0.9500 . ?
Co1 C19 2.040(2) . ?
Co1 C20 2.040(2) . ?
Co1 C21 2.049(2) . ?
Co1 C22 2.048(2) . ?
Co1 C23 2.039(2) . ?
Co1 C29 2.041(2) . ?
Co1 C30 2.042(2) . ?
Co1 C31 2.033(2) . ?
Co1 C32 2.045(2) . ?
Co1 C33 2.049(2) . ?
C19 C20 1.439(3) . ?
C19 C23 1.421(4) . ?
C19 C24 1.498(3) . ?
C20 C21 1.430(3) . ?
C20 C25 1.490(3) . ?
C21 C22 1.423(3) . ?
C21 C26 1.492(3) . ?
C22 C23 1.421(3) . ?
C22 C27 1.506(3) . ?
C23 C28 1.502(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.426(3) . ?
C29 C33 1.435(3) . ?
C29 C34 1.490(3) . ?
C30 C31 1.415(3) . ?
C30 C35 1.497(3) . ?
C31 C32 1.419(3) . ?
C31 C36 1.502(3) . ?
C32 C33 1.429(3) . ?
C32 C37 1.504(3) . ?
C33 C38 1.485(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 N1 C6 C1 -158.41(14) . . . . ?
Fe1 N1 C6 C5 23.6(2) . . . . ?
Fe1 N1 C7 C8 153.65(14) . . . . ?
Fe1 N1 C7 C9 -28.72(19) . . . . ?
Fe1 N3 C9 C7 -8.9(2) . . . . ?
Fe1 N3 C9 C10 164.81(14) . . . . ?
Fe1 N3 C13 C12 -166.40(17) . . . . ?
Fe2 N2 C1 C2 9.6(3) . . . . ?
Fe2 N2 C1 C6 -173.53(13) . . . . ?
Fe2 N2 C8 C7 167.30(13) . . . . ?
Fe2 N2 C8 C14 -18.6(2) . . . . ?
Fe2 N4 C14 C8 -9.2(2) . . . . ?
Fe2 N4 C14 C15 163.53(14) . . . . ?
Fe2 N4 C18 C17 -164.14(16) . . . . ?
N1 C7 C8 N2 11.5(3) . . . . ?
N1 C7 C8 C14 -161.71(17) . . . . ?
N1 C7 C9 N3 24.5(2) . . . . ?
N1 C7 C9 C10 -149.02(18) . . . . ?
N2 C1 C2 C3 178.91(18) . . . . ?
N2 C1 C6 N1 2.3(3) . . . . ?
N2 C1 C6 C5 -179.71(17) . . . . ?
N2 C8 C14 N4 17.9(2) . . . . ?
N2 C8 C14 C15 -154.51(18) . . . . ?
N3 C9 C10 C11 3.8(3) . . . . ?
N4 C14 C15 C16 2.8(3) . . . . ?
C1 N2 C8 C7 -7.7(3) . . . . ?
C1 N2 C8 C14 166.36(16) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C6 N1 179.16(17) . . . . ?
C2 C1 C6 C5 -2.9(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 N1 179.72(17) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C6 N1 C7 C8 -7.8(3) . . . . ?
C6 N1 C7 C9 169.81(15) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C7 N1 C6 C1 1.1(3) . . . . ?
C7 N1 C6 C5 -176.90(17) . . . . ?
C7 C8 C14 N4 -168.40(17) . . . . ?
C7 C8 C14 C15 19.2(3) . . . . ?
C7 C9 C10 C11 176.88(18) . . . . ?
C8 N2 C1 C2 -175.78(17) . . . . ?
C8 N2 C1 C6 1.0(3) . . . . ?
C8 C7 C9 N3 -158.03(18) . . . . ?
C8 C7 C9 C10 28.5(3) . . . . ?
C8 C14 C15 C16 174.69(17) . . . . ?
C9 N3 C13 C12 0.8(3) . . . . ?
C9 C7 C8 N2 -165.74(17) . . . . ?
C9 C7 C8 C14 21.0(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 -2.0(3) . . . . ?
C11 C12 C13 N3 2.1(3) . . . . ?
C13 N3 C9 C7 -177.51(17) . . . . ?
C13 N3 C9 C10 -3.8(3) . . . . ?
C14 N4 C18 C17 0.0(3) . . . . ?
C14 C15 C16 C17 -2.2(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 N4 0.6(3) . . . . ?
C18 N4 C14 C8 -174.44(17) . . . . ?
C18 N4 C14 C15 -1.7(3) . . . . ?
Co1 C19 C20 C21 59.88(14) . . . . ?
Co1 C19 C20 C25 -122.3(2) . . . . ?
Co1 C19 C23 C22 -59.34(14) . . . . ?
Co1 C19 C23 C28 123.2(2) . . . . ?
Co1 C20 C21 C22 58.67(14) . . . . ?
Co1 C20 C21 C26 -123.8(2) . . . . ?
Co1 C21 C22 C23 59.08(14) . . . . ?
Co1 C21 C22 C27 -122.9(2) . . . . ?
Co1 C22 C23 C19 59.13(15) . . . . ?
Co1 C22 C23 C28 -123.3(2) . . . . ?
Co1 C29 C30 C31 -58.59(14) . . . . ?
Co1 C29 C30 C35 124.4(2) . . . . ?
Co1 C29 C33 C32 59.26(13) . . . . ?
Co1 C29 C33 C38 -122.7(2) . . . . ?
Co1 C30 C31 C32 -60.02(14) . . . . ?
Co1 C30 C31 C36 121.1(2) . . . . ?
Co1 C31 C32 C33 -58.76(14) . . . . ?
Co1 C31 C32 C37 123.3(2) . . . . ?
Co1 C32 C33 C29 -59.08(13) . . . . ?
Co1 C32 C33 C38 122.9(2) . . . . ?
C19 C20 C21 Co1 -59.56(13) . . . . ?
C19 C20 C21 C22 -0.9(2) . . . . ?
C19 C20 C21 C26 176.6(2) . . . . ?
C20 C19 C23 Co1 58.98(14) . . . . ?
C20 C19 C23 C22 -0.4(2) . . . . ?
C20 C19 C23 C28 -177.8(2) . . . . ?
C20 C21 C22 Co1 -58.41(14) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C20 C21 C22 C27 178.6(2) . . . . ?
C21 C22 C23 Co1 -59.33(14) . . . . ?
C21 C22 C23 C19 -0.2(2) . . . . ?
C21 C22 C23 C28 177.3(2) . . . . ?
C23 C19 C20 Co1 -59.12(14) . . . . ?
C23 C19 C20 C21 0.8(2) . . . . ?
C23 C19 C20 C25 178.6(2) . . . . ?
C24 C19 C20 Co1 122.5(2) . . . . ?
C24 C19 C20 C21 -177.7(2) . . . . ?
C24 C19 C20 C25 0.2(4) . . . . ?
C24 C19 C23 Co1 -122.6(2) . . . . ?
C24 C19 C23 C22 178.1(2) . . . . ?
C24 C19 C23 C28 0.6(4) . . . . ?
C25 C20 C21 Co1 122.6(2) . . . . ?
C25 C20 C21 C22 -178.7(2) . . . . ?
C25 C20 C21 C26 -1.3(3) . . . . ?
C26 C21 C22 Co1 124.1(2) . . . . ?
C26 C21 C22 C23 -176.8(2) . . . . ?
C26 C21 C22 C27 1.2(3) . . . . ?
C27 C22 C23 Co1 122.7(2) . . . . ?
C27 C22 C23 C19 -178.2(2) . . . . ?
C27 C22 C23 C28 -0.6(3) . . . . ?
C29 C30 C31 Co1 58.69(14) . . . . ?
C29 C30 C31 C32 -1.3(2) . . . . ?
C29 C30 C31 C36 179.8(2) . . . . ?
C30 C29 C33 Co1 -59.43(14) . . . . ?
C30 C29 C33 C32 -0.2(2) . . . . ?
C30 C29 C33 C38 177.90(19) . . . . ?
C30 C31 C32 Co1 59.98(14) . . . . ?
C30 C31 C32 C33 1.2(2) . . . . ?
C30 C31 C32 C37 -176.7(2) . . . . ?
C31 C32 C33 Co1 58.43(14) . . . . ?
C31 C32 C33 C29 -0.6(2) . . . . ?
C31 C32 C33 C38 -178.7(2) . . . . ?
C33 C29 C30 Co1 59.52(14) . . . . ?
C33 C29 C30 C31 0.9(2) . . . . ?
C33 C29 C30 C35 -176.1(2) . . . . ?
C34 C29 C30 Co1 -122.7(2) . . . . ?
C34 C29 C30 C31 178.7(2) . . . . ?
C34 C29 C30 C35 1.7(4) . . . . ?
C34 C29 C33 Co1 122.9(2) . . . . ?
C34 C29 C33 C32 -177.9(2) . . . . ?
C34 C29 C33 C38 0.2(3) . . . . ?
C35 C30 C31 Co1 -124.2(2) . . . . ?
C35 C30 C31 C32 175.7(2) . . . . ?
C35 C30 C31 C36 -3.1(4) . . . . ?
C36 C31 C32 Co1 -121.1(2) . . . . ?
C36 C31 C32 C33 -179.9(2) . . . . ?
C36 C31 C32 C37 2.2(3) . . . . ?
C37 C32 C33 Co1 -123.7(2) . . . . ?
C37 C32 C33 C29 177.2(2) . . . . ?
C37 C32 C33 C38 -0.8(3) . . . . ?
