#------------------------------------------------------------------------------
#$Date: 2024-03-13 03:12:23 +0200 (Wed, 13 Mar 2024) $
#$Revision: 290471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248304.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_7248304
loop_
_publ_author_name
'Marner, Michael'
'Kulhanek, Niclas'
'Eichberg, Johanna'
'Hardes, Kornelia'
'Dal-Molin, Michael'
'Rybniker, Jan'
'Kirchner, Michael'
'Schäberle, Till'
'Goettlich, Richard'
_publ_section_title
;
 Design, synthesis and antimycobacterial activity of
 Imidazo[1,5-a]quinolines and their Zinc-complexes
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00086B
_journal_year                    2024
_chemical_formula_sum            'C93 H72 Cl12 Fe4 N12'
_chemical_formula_weight         2006.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.910(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6450(18)
_cell_length_b                   20.687(3)
_cell_length_c                   15.733(2)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.53
_cell_volume                     4323.1(10)
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            93776
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.874
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.916
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.074(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         21460
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+5.0057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                20140
_reflns_number_total             21460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4md00086b2.cif
_cod_data_source_block           DC22177_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7248304
_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_min   0.647
_shelx_estimated_absorpt_t_max   0.884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.20706(5) 0.81653(3) -0.17914(4) 0.01547(13) Uani 1 1 d . . . . .
Fe2 Fe 0.70223(5) 0.31702(3) 0.69654(4) 0.01495(12) Uani 1 1 d . . . . .
Fe3 Fe 0.91703(6) -0.01543(4) 0.41930(5) 0.02431(16) Uani 1 1 d . . . . .
Cl1 Cl -0.26468(9) 0.89123(6) -0.29618(8) 0.0242(2) Uani 1 1 d . . . . .
N1 N -0.2870(3) 0.86450(19) -0.1069(3) 0.0183(7) Uani 1 1 d . . . . .
Cl2 Cl -0.32870(8) 0.74033(6) -0.24113(8) 0.0234(2) Uani 1 1 d . . . . .
Cl3 Cl 0.80846(8) 0.39666(5) 0.77970(8) 0.0212(2) Uani 1 1 d . . . . .
Cl4 Cl 0.77419(9) 0.23467(6) 0.79774(8) 0.0225(2) Uani 1 1 d . . . . .
Cl5 Cl 0.91114(17) 0.07883(9) 0.47842(14) 0.0549(5) Uani 1 1 d . . . . .
Cl6 Cl 0.77212(10) -0.03519(8) 0.30150(11) 0.0366(3) Uani 1 1 d . . . . .
Cl7 Cl 0.94710(12) -0.08849(9) 0.52912(12) 0.0439(4) Uani 1 1 d . . . . .
Cl8 Cl 1.03381(10) -0.01675(8) 0.36698(11) 0.0370(3) Uani 1 1 d . . . . .
N2 N -0.1007(3) 0.8869(2) -0.0885(3) 0.0178(7) Uani 1 1 d . . . . .
N3 N 0.0212(3) 0.95247(19) 0.0013(3) 0.0172(7) Uani 1 1 d . . . . .
N4 N -0.1159(3) 0.76855(19) -0.2391(3) 0.0177(7) Uani 1 1 d . . . . .
N5 N -0.1115(3) 0.75008(19) -0.0708(3) 0.0159(7) Uani 1 1 d . . . . .
N6 N -0.0259(3) 0.68556(19) 0.0485(3) 0.0161(7) Uani 1 1 d . . . . .
N7 N 0.6001(3) 0.34099(19) 0.7600(3) 0.0176(7) Uani 1 1 d . . . . .
N8 N 0.5972(3) 0.38615(18) 0.6001(3) 0.0145(7) Uani 1 1 d . . . . .
N9 N 0.4963(3) 0.45136(19) 0.4894(3) 0.0154(7) Uani 1 1 d . . . . .
N10 N 0.7921(3) 0.2941(2) 0.6202(3) 0.0187(8) Uani 1 1 d . . . . .
N11 N 0.6101(3) 0.2491(2) 0.5902(3) 0.0191(8) Uani 1 1 d . . . . .
N12 N 0.5022(3) 0.1833(2) 0.4871(3) 0.0204(8) Uani 1 1 d . . . . .
C1 C -0.3854(4) 0.8564(3) -0.1310(4) 0.0242(10) Uani 1 1 d . . . . .
H1 H -0.418876 0.821425 -0.171242 0.029 Uiso 1 1 calc R U . . .
C2 C -0.4409(4) 0.8964(3) -0.1000(4) 0.0268(10) Uani 1 1 d . . . . .
H2 H -0.510527 0.888684 -0.117857 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2525(4) 1.0899(3) 0.0908(4) 0.0279(11) Uani 1 1 d . . . . .
H12 H 0.303730 1.121970 0.110604 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2443(4) 1.0470(3) 0.0193(4) 0.0313(12) Uani 1 1 d . . . . .
H13 H 0.290498 1.049645 -0.008556 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1687(4) 1.0004(3) -0.0112(4) 0.0262(10) Uani 1 1 d . . . . .
H14 H 0.161896 0.971845 -0.060793 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1035(4) 0.9962(2) 0.0318(3) 0.0201(9) Uani 1 1 d . . . . .
C16 C -0.0066(3) 0.9057(2) -0.0670(3) 0.0165(8) Uani 1 1 d . . . . .
C17 C 0.0603(3) 0.8734(2) -0.1025(3) 0.0175(8) Uani 1 1 d . . . . .
C18 C 0.0447(4) 0.8794(2) -0.1953(3) 0.0216(9) Uani 1 1 d . . . . .
H18 H -0.006770 0.907054 -0.236443 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1047(4) 0.8448(3) -0.2279(4) 0.0272(10) Uani 1 1 d . . . . .
H19 H 0.094017 0.848475 -0.291592 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1805(4) 0.8046(3) -0.1675(4) 0.0256(10) Uani 1 1 d . . . . .
H20 H 0.221778 0.781144 -0.189743 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1957(4) 0.7990(3) -0.0748(4) 0.0247(10) Uani 1 1 d . . . . .
H21 H 0.246534 0.770893 -0.034036 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1376(4) 0.8340(2) -0.0407(3) 0.0203(9) Uani 1 1 d . . . . .
H22 H 0.149966 0.831261 0.023463 0.024 Uiso 1 1 calc R U . . .
C3 C -0.3922(4) 0.9482(3) -0.0420(4) 0.0264(10) Uani 1 1 d . . . . .
H3 H -0.428499 0.977131 -0.020767 0.032 Uiso 1 1 calc R U . . .
C23 C -0.1319(4) 0.7756(3) -0.3286(3) 0.0232(10) Uani 1 1 d . . . . .
H23 H -0.178129 0.807639 -0.365199 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0836(4) 0.7379(3) -0.3704(3) 0.0281(11) Uani 1 1 d . . . . .
H24 H -0.098544 0.743159 -0.434945 0.034 Uiso 1 1 calc R U . . .
C25 C -0.0136(4) 0.6927(3) -0.3166(4) 0.0258(10) Uani 1 1 d . . . . .
H25 H 0.020968 0.666703 -0.343377 0.031 Uiso 1 1 calc R U . . .
C26 C 0.0055(4) 0.6859(2) -0.2226(3) 0.0215(9) Uani 1 1 d . . . . .
H26 H 0.054110 0.655638 -0.184104 0.026 Uiso 1 1 calc R U . . .
C27 C -0.0474(3) 0.7241(2) -0.1854(3) 0.0160(8) Uani 1 1 d . . . . .
C28 C -0.0418(3) 0.7169(2) -0.0916(3) 0.0164(8) Uani 1 1 d . . . . .
C29 C 0.0143(3) 0.6775(2) -0.0166(3) 0.0148(8) Uani 1 1 d . . . . .
C30 C 0.0980(3) 0.6355(2) 0.0042(3) 0.0188(9) Uani 1 1 d . . . . .
H30 H 0.132969 0.635017 -0.034799 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1271(4) 0.5966(2) 0.0794(4) 0.0222(10) Uani 1 1 d . . . . .
H31 H 0.182606 0.568271 0.093205 0.027 Uiso 1 1 calc R U . . .
C32 C 0.0755(4) 0.5972(2) 0.1392(3) 0.0220(10) Uani 1 1 d . . . . .
C33 C 0.0013(3) 0.6438(2) 0.1274(3) 0.0193(9) Uani 1 1 d . . . . .
C34 C -0.0446(4) 0.6466(3) 0.1897(4) 0.0277(11) Uani 1 1 d . . . . .
H34 H -0.093533 0.678811 0.182498 0.033 Uiso 1 1 calc R U . . .
C35 C -0.0182(4) 0.6022(3) 0.2611(4) 0.0342(13) Uani 1 1 d . . . . .
H35 H -0.048690 0.604401 0.303658 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0527(4) 0.5540(3) 0.2722(4) 0.0325(12) Uani 1 1 d . . . . .
H36 H 0.069299 0.523215 0.321201 0.039 Uiso 1 1 calc R U . . .
C37 C 0.0981(4) 0.5514(2) 0.2122(4) 0.0252(10) Uani 1 1 d . . . . .
H37 H 0.145843 0.518306 0.219573 0.030 Uiso 1 1 calc R U . . .
C38 C -0.1012(3) 0.7315(2) 0.0137(3) 0.0173(8) Uani 1 1 d . . . . .
C39 C -0.1539(4) 0.7621(3) 0.0644(3) 0.0209(9) Uani 1 1 d . . . . .
C40 C -0.1039(4) 0.8092(3) 0.1306(3) 0.0250(10) Uani 1 1 d . . . . .
H40 H -0.035442 0.818858 0.145593 0.030 Uiso 1 1 calc R U . . .
C41 C -0.1543(5) 0.8419(3) 0.1748(4) 0.0307(12) Uani 1 1 d . . . . .
H41 H -0.119803 0.873455 0.221161 0.037 Uiso 1 1 calc R U . . .
C42 C -0.2553(5) 0.8288(3) 0.1514(4) 0.0345(13) Uani 1 1 d . . . . .
H42 H -0.290262 0.852201 0.180400 0.041 Uiso 1 1 calc R U . . .
C43 C -0.3042(4) 0.7817(3) 0.0863(4) 0.0351(13) Uani 1 1 d . . . . .
H43 H -0.372517 0.771930 0.072100 0.042 Uiso 1 1 calc R U . . .
C44 C -0.2554(4) 0.7484(3) 0.0410(4) 0.0286(11) Uani 1 1 d . . . . .
H44 H -0.290122 0.716725 -0.005082 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6107(4) 0.3189(3) 0.8433(3) 0.0250(9) Uani 1 1 d . . . . .
H45 H 0.655315 0.283750 0.870252 0.030 Uiso 1 1 calc R U . . .
C46 C 0.5600(4) 0.3447(3) 0.8923(4) 0.0270(10) Uani 1 1 d . . . . .
H46 H 0.568004 0.327053 0.950776 0.032 Uiso 1 1 calc R U . . .
C47 C 0.4972(4) 0.3969(3) 0.8534(4) 0.0269(10) Uani 1 1 d . . . . .
H47 H 0.463034 0.416773 0.886158 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4843(4) 0.4203(2) 0.7666(3) 0.0215(9) Uani 1 1 d . . . . .
H48 H 0.440907 0.455938 0.739200 0.026 Uiso 1 1 calc R U . . .
C49 C 0.5355(3) 0.3910(2) 0.7199(3) 0.0174(8) Uani 1 1 d . . . . .
C50 C 0.5284(3) 0.4108(2) 0.6297(3) 0.0163(8) Uani 1 1 d . . . . .
C51 C 0.4624(3) 0.4506(2) 0.5598(3) 0.0160(8) Uani 1 1 d . . . . .
C52 C 0.3724(3) 0.4848(2) 0.5469(4) 0.0211(9) Uani 1 1 d . . . . .
H52 H 0.343140 0.479858 0.590192 0.025 Uiso 1 1 calc R U . . .
C53 C 0.3301(4) 0.5240(2) 0.4721(4) 0.0232(10) Uani 1 1 d . . . . .
H53 H 0.269564 0.546113 0.462196 0.028 Uiso 1 1 calc R U . . .
C54 C 0.3741(3) 0.5333(2) 0.4071(3) 0.0204(9) Uani 1 1 d . . . . .
C55 C 0.3366(4) 0.5804(2) 0.3368(4) 0.0256(11) Uani 1 1 d . . . . .
H55 H 0.282235 0.607197 0.332848 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3779(4) 0.5883(3) 0.2735(4) 0.0271(11) Uani 1 1 d . . . . .
H56 H 0.351140 0.619857 0.225479 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4581(4) 0.5504(3) 0.2794(4) 0.0271(11) Uani 1 1 d . . . . .
H57 H 0.485437 0.555757 0.234737 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4995(4) 0.5041(3) 0.3505(4) 0.0231(10) Uani 1 1 d . . . . .
H58 H 0.555619 0.478765 0.355237 0.028 Uiso 1 1 calc R U . . .
C59 C 0.4570(3) 0.4959(2) 0.4139(3) 0.0167(8) Uani 1 1 d . . . . .
C60 C 0.5779(3) 0.4103(2) 0.5166(3) 0.0152(8) Uani 1 1 d . . . . .
C61 C 0.6259(3) 0.3883(2) 0.4562(3) 0.0163(8) Uani 1 1 d . . . . .
C62 C 0.7235(4) 0.4074(3) 0.4737(4) 0.0241(10) Uani 1 1 d . . . . .
H62 H 0.759281 0.436142 0.523887 0.029 Uiso 1 1 calc R U . . .
C63 C 0.7677(4) 0.3843(3) 0.4178(4) 0.0341(13) Uani 1 1 d . . . . .
H63 H 0.833788 0.397749 0.428658 0.041 Uiso 1 1 calc R U . . .
C64 C 0.7155(5) 0.3413(4) 0.3454(4) 0.0400(15) Uani 1 1 d . . . . .
H64 H 0.746499 0.325018 0.307453 0.048 Uiso 1 1 calc R U . . .
C65 C 0.6181(4) 0.3220(3) 0.3282(3) 0.0281(11) Uani 1 1 d . . . . .
H65 H 0.583036 0.292469 0.278861 0.034 Uiso 1 1 calc R U . . .
C66 C 0.5722(4) 0.3459(2) 0.3831(3) 0.0197(9) Uani 1 1 d . . . . .
H66 H 0.505402 0.333501 0.371064 0.024 Uiso 1 1 calc R U . . .
C67 C 0.8853(4) 0.3161(3) 0.6435(3) 0.0252(9) Uani 1 1 d . . . . .
H67 H 0.910315 0.349330 0.689324 0.030 Uiso 1 1 calc R U . . .
C68 C 0.9473(4) 0.2926(3) 0.6040(4) 0.0346(12) Uani 1 1 d . . . . .
H68 H 1.012460 0.310389 0.620679 0.042 Uiso 1 1 calc R U . . .
C69 C 0.9122(5) 0.2429(3) 0.5397(4) 0.0391(14) Uani 1 1 d . . . . .
H69 H 0.953903 0.224683 0.513228 0.047 Uiso 1 1 calc R U . . .
C70 C 0.8161(5) 0.2200(3) 0.5145(4) 0.0349(13) Uani 1 1 d . . . . .
H70 H 0.790503 0.186448 0.469282 0.042 Uiso 1 1 calc R U . . .
C71 C 0.7565(4) 0.2461(2) 0.5554(3) 0.0224(9) Uani 1 1 d . . . . .
C72 C 0.6553(4) 0.2253(2) 0.5351(3) 0.0207(9) Uani 1 1 d . . . . .
C73 C 0.5874(4) 0.1851(2) 0.4675(3) 0.0233(10) Uani 1 1 d . . . . .
C74 C 0.5852(4) 0.1520(3) 0.3874(3) 0.0265(11) Uani 1 1 d . . . . .
H74 H 0.638362 0.157371 0.368561 0.032 Uiso 1 1 calc R U . . .
C75 C 0.5063(5) 0.1129(3) 0.3383(4) 0.0294(12) Uani 1 1 d . . . . .
H75 H 0.502611 0.092595 0.282798 0.035 Uiso 1 1 calc R U . . .
C76 C 0.4278(4) 0.1014(2) 0.3690(3) 0.0254(11) Uani 1 1 d . . . . .
C77 C 0.3559(5) 0.0525(3) 0.3289(4) 0.0327(13) Uani 1 1 d . . . . .
H77 H 0.358242 0.026942 0.279725 0.039 Uiso 1 1 calc R U . . .
C78 C 0.2830(5) 0.0412(3) 0.3590(4) 0.0341(14) Uani 1 1 d . . . . .
H78 H 0.235462 0.007528 0.331474 0.041 Uiso 1 1 calc R U . . .
C79 C 0.2780(5) 0.0788(3) 0.4305(4) 0.0331(12) Uani 1 1 d . . . . .
H79 H 0.226016 0.071438 0.450361 0.040 Uiso 1 1 calc R U . . .
C80 C 0.3488(4) 0.1271(3) 0.4727(4) 0.0281(11) Uani 1 1 d . . . . .
H80 H 0.345285 0.152710 0.521389 0.034 Uiso 1 1 calc R U . . .
C81 C 0.4243(4) 0.1377(2) 0.4436(3) 0.0223(10) Uani 1 1 d . . . . .
C82 C 0.5194(4) 0.2251(2) 0.5603(3) 0.0183(9) Uani 1 1 d . . . . .
C83 C 0.4418(4) 0.2473(2) 0.5909(3) 0.0190(9) Uani 1 1 d . . . . .
C84 C 0.3697(4) 0.2903(2) 0.5330(4) 0.0228(10) Uani 1 1 d . . . . .
H84 H 0.369635 0.302889 0.474881 0.027 Uiso 1 1 calc R U . . .
C85 C 0.2979(4) 0.3148(3) 0.5598(4) 0.0273(10) Uani 1 1 d . . . . .
H85 H 0.249027 0.344591 0.520512 0.033 Uiso 1 1 calc R U . . .
C86 C 0.2971(4) 0.2959(3) 0.6439(4) 0.0321(12) Uani 1 1 d . . . . .
H86 H 0.247314 0.312328 0.661934 0.038 Uiso 1 1 calc R U . . .
C87 C 0.3694(5) 0.2527(3) 0.7020(4) 0.0314(12) Uani 1 1 d . . . . .
H87 H 0.368780 0.239633 0.759693 0.038 Uiso 1 1 calc R U . . .
C88 C 0.4426(4) 0.2286(3) 0.6758(4) 0.0249(10) Uani 1 1 d . . . . .
H88 H 0.492548 0.199580 0.715762 0.030 Uiso 1 1 calc R U . . .
C89 C 0.1758(10) 0.1292(5) 0.5924(10) 0.103(5) Uani 1 1 d D . . . .
H89A H 0.109549 0.117461 0.543717 0.155 Uiso 1 1 calc DR U . . .
H89B H 0.218392 0.145438 0.562952 0.155 Uiso 1 1 calc DR U . . .
H89C H 0.167896 0.162833 0.632629 0.155 Uiso 1 1 calc DR U . . .
C90 C 0.2215(8) 0.0738(6) 0.6474(7) 0.080(4) Uani 1 1 d D . . . .
H90A H 0.166962 0.045189 0.646610 0.096 Uiso 1 1 calc DR U . . .
H90B H 0.257033 0.050156 0.615468 0.096 Uiso 1 1 calc DR U . . .
C91 C 0.2893(7) 0.0824(5) 0.7405(9) 0.099(5) Uani 1 1 d D . . . .
H91A H 0.254609 0.106229 0.772894 0.119 Uiso 1 1 calc DR U . . .
H91B H 0.345121 0.109956 0.741882 0.119 Uiso 1 1 calc DR U . . .
C92 C 0.3330(8) 0.0227(5) 0.7942(9) 0.088(4) Uani 1 1 d D . . . .
H92A H 0.367682 -0.000021 0.760835 0.106 Uiso 1 1 calc DR U . . .
H92B H 0.385877 0.036510 0.855381 0.106 Uiso 1 1 calc DR U . . .
C93 C 0.2758(13) -0.0223(5) 0.8128(9) 0.104(5) Uani 1 1 d D . . . .
H93A H 0.238(6) -0.0019(11) 0.842(6) 0.125 Uiso 1 1 calc DR U . . .
H93B H 0.3187(17) -0.055(3) 0.854(5) 0.125 Uiso 1 1 calc DR U . . .
H93C H 0.231(5) -0.042(3) 0.7556(19) 0.125 Uiso 1 1 calc DR U . . .
C4 C -0.2900(4) 0.9568(2) -0.0158(4) 0.0238(10) Uani 1 1 d . . . . .
H4 H -0.255032 0.991487 0.024349 0.029 Uiso 1 1 calc R U . . .
C5 C -0.2395(4) 0.9142(2) -0.0491(3) 0.0194(9) Uani 1 1 d . . . . .
C6 C -0.1342(3) 0.9208(2) -0.0320(3) 0.0176(8) Uani 1 1 d . . . . .
C7 C -0.0577(4) 0.9603(2) 0.0284(3) 0.0177(8) Uani 1 1 d . . . . .
C8 C -0.0418(4) 0.9982(2) 0.1086(3) 0.0202(9) Uani 1 1 d . . . . .
H8 H -0.089640 0.998150 0.134723 0.024 Uiso 1 1 calc R U . . .
C9 C 0.0424(4) 1.0342(2) 0.1469(3) 0.0230(10) Uani 1 1 d . . . . .
H9 H 0.056235 1.057188 0.203227 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1113(4) 1.0385(2) 0.1044(3) 0.0206(9) Uani 1 1 d . . . . .
C11 C 0.1878(4) 1.0863(2) 0.1322(3) 0.0246(10) Uani 1 1 d . . . . .
H11 H 0.193874 1.116046 0.180212 0.029 Uiso 1 1 calc R U . . .
Fe4A Fe 0.4005(4) 0.6419(2) -0.0671(2) 0.0227(5) Uani 0.627(9) 1 d . . P A 1
Cl9 Cl 0.2447(2) 0.61392(15) -0.1479(3) 0.0464(10) Uani 0.627(9) 1 d . . P A 1
Cl10 Cl 0.4320(5) 0.7369(6) -0.1120(7) 0.0323(12) Uani 0.627(9) 1 d . . P A 1
Cl11 Cl 0.4285(4) 0.65050(16) 0.0801(2) 0.0556(13) Uani 0.627(9) 1 d . . P A 1
Cl12 Cl 0.4955(4) 0.5682(4) -0.0880(5) 0.0312(12) Uani 0.627(9) 1 d . . P A 1
Fe4B Fe 0.3890(6) 0.6442(4) -0.0955(7) 0.0421(16) Uani 0.373(9) 1 d . . P A 2
Cl1B Cl 0.3554(9) 0.6366(3) 0.0259(10) 0.085(4) Uani 0.373(9) 1 d . . P A 2
Cl2B Cl 0.4592(10) 0.7367(10) -0.0936(11) 0.038(2) Uani 0.373(9) 1 d . . P A 2
Cl3B Cl 0.2486(5) 0.6416(6) -0.2248(12) 0.154(9) Uani 0.373(9) 1 d . . P A 2
Cl4B Cl 0.4842(12) 0.5641(8) -0.0980(13) 0.066(4) Uani 0.373(9) 1 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'
N N 0.0061 0.0033 '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'
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
N2 Fe1 N4 100.92(15) . . ?
N2 Fe1 N5 82.08(14) . . ?
N4 Fe1 N5 75.02(15) . . ?
N2 Fe1 N1 75.35(15) . . ?
N4 Fe1 N1 174.91(15) . . ?
N5 Fe1 N1 100.85(15) . . ?
N2 Fe1 Cl2 164.84(12) . . ?
N4 Fe1 Cl2 90.61(11) . . ?
N5 Fe1 Cl2 91.56(11) . . ?
N1 Fe1 Cl2 92.49(11) . . ?
N2 Fe1 Cl1 89.72(11) . . ?
N4 Fe1 Cl1 92.59(11) . . ?
N5 Fe1 Cl1 163.44(11) . . ?
N1 Fe1 Cl1 90.87(11) . . ?
Cl2 Fe1 Cl1 99.65(5) . . ?
N11 Fe2 N10 75.94(16) . . ?
N11 Fe2 N7 100.21(15) . . ?
N10 Fe2 N7 174.53(15) . . ?
N11 Fe2 N8 82.01(14) . . ?
N10 Fe2 N8 99.93(15) . . ?
N7 Fe2 N8 75.52(15) . . ?
N11 Fe2 Cl3 166.10(12) . . ?
N10 Fe2 Cl3 92.82(12) . . ?
N7 Fe2 Cl3 90.40(11) . . ?
N8 Fe2 Cl3 92.10(11) . . ?
N11 Fe2 Cl4 90.49(11) . . ?
N10 Fe2 Cl4 90.79(11) . . ?
N7 Fe2 Cl4 93.15(12) . . ?
N8 Fe2 Cl4 164.96(11) . . ?
Cl3 Fe2 Cl4 97.93(5) . . ?
Cl5 Fe3 Cl8 110.46(8) . . ?
Cl5 Fe3 Cl6 109.28(8) . . ?
Cl8 Fe3 Cl6 108.17(7) . . ?
Cl5 Fe3 Cl7 108.12(8) . . ?
Cl8 Fe3 Cl7 110.97(7) . . ?
Cl6 Fe3 Cl7 109.83(7) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Fe1 123.1(3) . . ?
C5 N1 Fe1 117.3(3) . . ?
C16 N2 C6 107.4(4) . . ?
C16 N2 Fe1 138.0(3) . . ?
C6 N2 Fe1 114.4(3) . . ?
C16 N3 C7 108.0(4) . . ?
C16 N3 C15 129.9(4) . . ?
C7 N3 C15 121.2(4) . . ?
C23 N4 C27 118.9(4) . . ?
C23 N4 Fe1 122.8(3) . . ?
C27 N4 Fe1 117.8(3) . . ?
C38 N5 C28 108.1(4) . . ?
C38 N5 Fe1 136.8(3) . . ?
C28 N5 Fe1 115.1(3) . . ?
C38 N6 C29 107.8(4) . . ?
C38 N6 C33 130.2(4) . . ?
C29 N6 C33 121.3(4) . . ?
C45 N7 C49 119.1(4) . . ?
C45 N7 Fe2 123.7(3) . . ?
C49 N7 Fe2 115.9(3) . . ?
C60 N8 C50 108.5(4) . . ?
C60 N8 Fe2 137.2(3) . . ?
C50 N8 Fe2 114.3(3) . . ?
C60 N9 C51 107.4(4) . . ?
C60 N9 C59 130.7(4) . . ?
C51 N9 C59 121.3(4) . . ?
C67 N10 C71 118.7(4) . . ?
C67 N10 Fe2 124.1(3) . . ?
C71 N10 Fe2 116.3(3) . . ?
C82 N11 C72 108.7(4) . . ?
C82 N11 Fe2 137.1(3) . . ?
C72 N11 Fe2 114.1(3) . . ?
C82 N12 C73 107.5(4) . . ?
C82 N12 C81 130.5(5) . . ?
C73 N12 C81 121.4(4) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 121.4(5) . . ?
C14 C15 N3 122.5(4) . . ?
C10 C15 N3 115.9(4) . . ?
N2 C16 N3 109.8(4) . . ?
N2 C16 C17 123.5(4) . . ?
N3 C16 C17 126.1(4) . . ?
C18 C17 C22 120.6(4) . . ?
C18 C17 C16 121.1(4) . . ?
C22 C17 C16 118.2(4) . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
N4 C23 C24 122.8(5) . . ?
N4 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N4 C27 C26 121.2(4) . . ?
N4 C27 C28 114.3(4) . . ?
C26 C27 C28 124.4(4) . . ?
N5 C28 C29 108.9(4) . . ?
N5 C28 C27 117.4(4) . . ?
C29 C28 C27 133.3(4) . . ?
C28 C29 N6 105.8(4) . . ?
C28 C29 C30 134.4(4) . . ?
N6 C29 C30 119.7(4) . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C37 118.1(5) . . ?
C33 C32 C31 120.7(4) . . ?
C37 C32 C31 121.2(5) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 N6 122.9(5) . . ?
C32 C33 N6 116.7(4) . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C32 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
N5 C38 N6 109.3(4) . . ?
N5 C38 C39 123.7(4) . . ?
N6 C38 C39 126.6(4) . . ?
C40 C39 C44 120.3(5) . . ?
C40 C39 C38 118.6(4) . . ?
C44 C39 C38 120.8(5) . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 121.0(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 118.9(5) . . ?
C43 C44 H44 120.5 . . ?
C39 C44 H44 120.5 . . ?
N7 C45 C46 123.2(5) . . ?
N7 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C47 117.8(5) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 119.3(5) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
N7 C49 C48 120.6(4) . . ?
N7 C49 C50 114.9(4) . . ?
C48 C49 C50 124.5(4) . . ?
N8 C50 C51 108.6(4) . . ?
N8 C50 C49 118.1(4) . . ?
C51 C50 C49 133.3(4) . . ?
C50 C51 N9 105.9(4) . . ?
C50 C51 C52 134.3(4) . . ?
N9 C51 C52 119.8(4) . . ?
C53 C52 C51 118.6(5) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 121.7(4) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C59 118.8(5) . . ?
C55 C54 C53 120.8(5) . . ?
C59 C54 C53 120.4(4) . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 120.7(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 118.8(5) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C58 C59 C54 120.8(4) . . ?
C58 C59 N9 122.3(4) . . ?
C54 C59 N9 117.0(4) . . ?
N8 C60 N9 109.6(4) . . ?
N8 C60 C61 124.5(4) . . ?
N9 C60 C61 125.2(4) . . ?
C62 C61 C66 121.0(4) . . ?
C62 C61 C60 120.9(4) . . ?
C66 C61 C60 118.0(4) . . ?
C63 C62 C61 119.6(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 119.0(5) . . ?
C65 C66 H66 120.5 . . ?
C61 C66 H66 120.5 . . ?
N10 C67 C68 122.9(5) . . ?
N10 C67 H67 118.5 . . ?
C68 C67 H67 118.5 . . ?
C69 C68 C67 118.5(6) . . ?
C69 C68 H68 120.8 . . ?
C67 C68 H68 120.8 . . ?
C70 C69 C68 119.2(5) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 119.8(6) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
N10 C71 C70 120.8(5) . . ?
N10 C71 C72 114.6(4) . . ?
C70 C71 C72 124.6(5) . . ?
N11 C72 C73 108.5(4) . . ?
N11 C72 C71 118.2(4) . . ?
C73 C72 C71 133.3(5) . . ?
C72 C73 N12 105.3(4) . . ?
C72 C73 C74 135.2(5) . . ?
N12 C73 C74 119.4(5) . . ?
C75 C74 C73 119.2(5) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C76 121.0(5) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C81 118.3(6) . . ?
C77 C76 C75 121.3(5) . . ?
C81 C76 C75 120.3(5) . . ?
C78 C77 C76 121.2(5) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 120.0(5) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.3(6) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C81 C80 C79 119.7(5) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C76 120.4(5) . . ?
C80 C81 N12 122.7(5) . . ?
C76 C81 N12 116.9(5) . . ?
N11 C82 N12 109.9(4) . . ?
N11 C82 C83 124.6(4) . . ?
N12 C82 C83 124.9(4) . . ?
C88 C83 C84 120.4(5) . . ?
C88 C83 C82 122.1(4) . . ?
C84 C83 C82 117.4(4) . . ?
C85 C84 C83 120.0(5) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.1(5) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 119.9(5) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.1(5) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C83 C88 C87 119.4(5) . . ?
C83 C88 H88 120.3 . . ?
C87 C88 H88 120.3 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C89 118.8(13) . . ?
C91 C90 H90A 107.6 . . ?
C89 C90 H90A 107.6 . . ?
C91 C90 H90B 107.6 . . ?
C89 C90 H90B 107.6 . . ?
H90A C90 H90B 107.1 . . ?
C90 C91 C92 116.1(11) . . ?
C90 C91 H91A 108.3 . . ?
C92 C91 H91A 108.3 . . ?
C90 C91 H91B 108.3 . . ?
C92 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C93 C92 C91 122.4(11) . . ?
C93 C92 H92A 106.7 . . ?
C91 C92 H92A 106.7 . . ?
C93 C92 H92B 106.7 . . ?
C91 C92 H92B 106.7 . . ?
H92A C92 H92B 106.6 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 113.4(4) . . ?
C4 C5 C6 124.3(4) . . ?
N2 C6 C7 109.7(4) . . ?
N2 C6 C5 118.2(4) . . ?
C7 C6 C5 131.8(4) . . ?
C6 C7 N3 104.8(4) . . ?
C6 C7 C8 135.8(5) . . ?
N3 C7 C8 119.1(4) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C15 C10 C11 117.9(5) . . ?
C15 C10 C9 120.7(4) . . ?
C11 C10 C9 121.4(5) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
Cl9 Fe4A Cl12 107.7(3) . . ?
Cl9 Fe4A Cl11 109.0(3) . . ?
Cl12 Fe4A Cl11 111.7(3) . . ?
Cl9 Fe4A Cl10 111.2(2) . . ?
Cl12 Fe4A Cl10 110.0(4) . . ?
Cl11 Fe4A Cl10 107.3(4) . . ?
Cl2B Fe4B Cl1B 109.5(7) . . ?
Cl2B Fe4B Cl4B 111.6(7) . . ?
Cl1B Fe4B Cl4B 110.2(6) . . ?
Cl2B Fe4B Cl3B 106.7(6) . . ?
Cl1B Fe4B Cl3B 110.0(6) . . ?
Cl4B Fe4B Cl3B 108.7(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 N2 2.170(4) . ?
Fe1 N4 2.172(4) . ?
Fe1 N5 2.178(4) . ?
Fe1 N1 2.183(4) . ?
Fe1 Cl2 2.2685(13) . ?
Fe1 Cl1 2.2763(13) . ?
Fe2 N11 2.166(4) . ?
Fe2 N10 2.176(4) . ?
Fe2 N7 2.177(4) . ?
Fe2 N8 2.179(4) . ?
Fe2 Cl3 2.2653(13) . ?
Fe2 Cl4 2.2661(12) . ?
Fe3 Cl5 2.1777(18) . ?
Fe3 Cl8 2.1883(14) . ?
Fe3 Cl6 2.1892(16) . ?
Fe3 Cl7 2.1960(16) . ?
N1 C1 1.338(6) . ?
N1 C5 1.356(6) . ?
N2 C16 1.331(6) . ?
N2 C6 1.375(6) . ?
N3 C16 1.375(6) . ?
N3 C7 1.399(6) . ?
N3 C15 1.420(6) . ?
N4 C23 1.334(6) . ?
N4 C27 1.361(6) . ?
N5 C38 1.330(6) . ?
N5 C28 1.378(6) . ?
N6 C38 1.382(6) . ?
N6 C29 1.390(6) . ?
N6 C33 1.424(6) . ?
N7 C45 1.333(6) . ?
N7 C49 1.364(6) . ?
N8 C60 1.320(6) . ?
N8 C50 1.372(6) . ?
N9 C60 1.379(6) . ?
N9 C51 1.392(6) . ?
N9 C59 1.419(6) . ?
N10 C67 1.335(6) . ?
N10 C71 1.361(6) . ?
N11 C82 1.306(6) . ?
N11 C72 1.383(6) . ?
N12 C82 1.376(6) . ?
N12 C73 1.406(7) . ?
N12 C81 1.414(6) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(8) . ?
C2 H2 0.9500 . ?
C12 C11 1.359(8) . ?
C12 C13 1.398(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C10 1.405(7) . ?
C16 C17 1.477(6) . ?
C17 C18 1.385(7) . ?
C17 C22 1.402(7) . ?
C18 C19 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C23 C24 1.390(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.452(6) . ?
C28 C29 1.385(6) . ?
C29 C30 1.423(6) . ?
C30 C31 1.345(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.434(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(7) . ?
C32 C37 1.415(7) . ?
C33 C34 1.404(7) . ?
C34 C35 1.374(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.467(6) . ?
C39 C40 1.388(7) . ?
C39 C44 1.402(7) . ?
C40 C41 1.385(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.439(6) . ?
C50 C51 1.388(6) . ?
C51 C52 1.433(6) . ?
C52 C53 1.347(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.433(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.402(7) . ?
C54 C59 1.406(6) . ?
C55 C56 1.375(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(7) . ?
C58 H58 0.9500 . ?
C60 C61 1.471(6) . ?
C61 C62 1.394(6) . ?
C61 C66 1.397(7) . ?
C62 C63 1.380(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.387(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.394(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.444(7) . ?
C72 C73 1.386(7) . ?
C73 C74 1.422(7) . ?
C74 C75 1.356(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.441(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.404(8) . ?
C76 C81 1.412(7) . ?
C77 C78 1.359(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.394(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.392(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(8) . ?
C80 H80 0.9500 . ?
C82 C83 1.481(7) . ?
C83 C88 1.386(7) . ?
C83 C84 1.388(7) . ?
C84 C85 1.385(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.393(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(8) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.422(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.392(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.480(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.365(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.96(3) . ?
C93 H93B 0.96(3) . ?
C93 H93C 0.96(3) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.457(6) . ?
C6 C7 1.388(7) . ?
C7 C8 1.418(6) . ?
C8 C9 1.346(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(7) . ?
C11 H11 0.9500 . ?
Fe4A Cl9 2.171(5) . ?
Fe4A Cl12 2.182(7) . ?
Fe4A Cl11 2.182(4) . ?
Fe4A Cl10 2.202(12) . ?
Fe4B Cl2B 2.17(2) . ?
Fe4B Cl1B 2.169(10) . ?
Fe4B Cl4B 2.178(18) . ?
Fe4B Cl3B 2.201(11) . ?
