# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DP_280220LR1_octaFe_red_100K
_database_code_depnum_ccdc_archive 'CCDC 2295757'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_DP_280220LR1_octaFe_red_100K 
;
PROBLEM: Short Inter D...A Contact  N2B      ..O15A     .       2.77 Ang.
RESPONSE: This short distance is due to the hydrogen bond
;
# Added during the CSD deposition process: Wednesday 10 January 2024 10:53 AM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            'red crystals'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H38 Cl4 Fe2 N30 O17'
_chemical_formula_iupac          ?
_chemical_formula_weight         1380.43

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9623(6)
_cell_length_b                   13.6092(6)
_cell_length_c                   31.4613(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.282(2)
_cell_angle_gamma                90
_cell_volume                     5477.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.6241
_cell_measurement_theta_max      28.2776
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808

_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       'Bruker D8 Quest Eco'
_diffrn_measurement_device_type  'D8 Quest Eco Photon II CPAD'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            72681
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39

_refine_special_details          
;
;

_reflns_number_total             11340
_reflns_number_gt                10108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1253
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_restrained_S_all      1.242
_refine_ls_number_reflns         11340
_refine_ls_number_parameters     884
_refine_ls_number_restraints     217
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+17.9981P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 v2021.4-0 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'Mercury 2023.2.0 (Build 382240)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.7156(2) 0.0680(2) 0.61488(9) 0.0103(6) Uani d . . . 1.000000 . .
N N2A 0.7461(2) 0.0476(2) 0.57796(9) 0.0115(6) Uani d . . . 1.000000 . .
N N2B 0.5433(3) -0.1048(2) 0.65722(10) 0.0199(6) Uani d U . . 1.000000 . .
N N2C 0.2982(2) 0.5873(2) 0.58789(10) 0.0180(7) Uani d . . . 1.000000 . .
C C2A 0.7825(3) 0.0813(2) 0.69006(11) 0.0110(7) Uani d . . . 1.000000 . .
C C2B 0.4500(3) 0.0277(3) 0.56317(11) 0.0114(7) Uani d . . . 1.000000 . .
C C2C 0.1983(3) 0.3494(3) 0.60018(11) 0.0160(7) Uani d . . . 1.000000 . .
H H1B 0.186(3) 0.501(4) 0.7254(11) 0.052(16) Uiso d . . D 1.000000 . .
Cl Cl3 0.83162(8) 0.28633(7) 0.53433(3) 0.0228(2) Uani d . . . 1.000000 . .
O O3 0.5064(2) 0.4893(2) 0.64864(9) 0.0287(7) Uani d . . . 1.000000 . .
N N3A 0.8474(2) 0.0299(2) 0.58831(9) 0.0143(6) Uani d . . . 1.000000 . .
N N3B 0.4865(3) -0.1723(2) 0.63412(11) 0.0240(7) Uani d U . . 1.000000 . .
N N3C 0.3488(2) 0.5342(2) 0.56302(10) 0.0193(7) Uani d . . . 1.000000 . .
C C3A 0.8512(3) 0.0774(3) 0.72819(11) 0.0158(7) Uani d . . . 1.000000 . .
H H3A 0.922344 0.060074 0.728645 0.019000 Uiso calc U . R 1.000000 . .
C C3B 0.3907(3) 0.0255(3) 0.52240(11) 0.0133(7) Uani d . . . 1.000000 . .
H H3B 0.356255 -0.032922 0.511307 0.016000 Uiso calc U . R 1.000000 . .
C C3C 0.2140(3) 0.2536(3) 0.58885(13) 0.0203(8) Uani d . . . 1.000000 . .
H H3C 0.264054 0.237691 0.570975 0.024000 Uiso calc U . R 1.000000 . .
Cl Cl4 0.7562(3) -0.2509(3) 0.60048(10) 0.0255(7) Uani d U P D 0.720(9) A 1
O O4 0.5510(2) 0.3964(2) 0.71178(9) 0.0255(6) Uani d . . . 1.000000 . .
N N4A 0.8852(2) 0.0379(2) 0.63030(9) 0.0136(6) Uani d . . . 1.000000 . .
N N4B 0.4410(3) -0.1437(2) 0.59513(10) 0.0198(6) Uani d U . . 1.000000 . .
N N4C 0.3250(2) 0.4390(2) 0.56140(10) 0.0190(7) Uani d . . . 1.000000 . .
C C4A 0.8137(3) 0.0996(3) 0.76608(12) 0.0187(8) Uani d . . . 1.000000 . .
H H4A 0.859675 0.096937 0.792824 0.022000 Uiso calc U . R 1.000000 . .
C C4B 0.3832(3) 0.1114(3) 0.49825(11) 0.0168(8) Uani d . . . 1.000000 . .
H H4B 0.342281 0.111983 0.470338 0.020000 Uiso calc U . R 1.000000 . .
C C4C 0.1546(3) 0.1807(3) 0.60421(14) 0.0255(9) Uani d . . . 1.000000 . .
H H4C 0.164594 0.113745 0.597332 0.031000 Uiso calc U . R 1.000000 . .
O O5 0.4288(2) 0.5248(2) 0.70908(9) 0.0255(6) Uani d . . . 1.000000 . .
N N5A 0.6804(2) 0.1044(2) 0.68888(9) 0.0110(6) Uani d . . . 1.000000 . .
N N5B 0.5000(2) 0.1100(2) 0.57906(9) 0.0101(6) Uani d . . . 1.000000 . .
N N5C 0.1269(2) 0.3741(2) 0.62484(9) 0.0133(6) Uani d . . . 1.000000 . .
C C5A 0.7093(3) 0.1256(3) 0.76523(11) 0.0155(7) Uani d . . . 1.000000 . .
H H5A 0.683367 0.141790 0.790926 0.019000 Uiso calc U . R 1.000000 . .
C C5B 0.4345(3) 0.1961(3) 0.51428(11) 0.0144(7) Uani d . . . 1.000000 . .
H H5B 0.429388 0.254827 0.497714 0.017000 Uiso calc U . R 1.000000 . .
C C5C 0.0807(3) 0.2059(3) 0.62961(13) 0.0204(8) Uani d . . . 1.000000 . .
H H5C 0.039061 0.157030 0.640180 0.024000 Uiso calc U . R 1.000000 . .
O O6 0.1353(8) 0.4606(9) 0.7748(3) 0.029(2) Uani d . P D 0.57(2) B 1
N N7A 0.3903(2) 0.1670(2) 0.67108(10) 0.0150(6) Uani d . . . 1.000000 . .
N N7B 0.6694(2) 0.3175(2) 0.63356(9) 0.0111(6) Uani d . . . 1.000000 . .
N N7C -0.0780(2) 0.4568(2) 0.69752(10) 0.0165(6) Uani d . . . 1.000000 . .
C C7A 0.5334(3) 0.1492(3) 0.71546(11) 0.0129(7) Uani d . . . 1.000000 . .
C C7B 0.5594(3) 0.2686(2) 0.57879(11) 0.0104(7) Uani d . . . 1.000000 . .
C C7C -0.0031(3) 0.3438(3) 0.66607(11) 0.0144(7) Uani d . . . 1.000000 . .
O O8 0.3132(5) 0.4908(9) 0.8001(3) 0.043(3) Uani d . P D 0.57(2) B 1
N N6A 0.4893(2) 0.1454(2) 0.67311(9) 0.0109(6) Uani d . . . 1.000000 . .
N N6B 0.6101(2) 0.2427(2) 0.61837(9) 0.0104(6) Uani d . . . 1.000000 . .
N N6C -0.0092(2) 0.4422(2) 0.67146(10) 0.0150(6) Uani d . . . 1.000000 . .
C C6A 0.6447(3) 0.1269(2) 0.72560(11) 0.0123(7) Uani d . . . 1.000000 . .
C C6B 0.4935(3) 0.1930(3) 0.55509(11) 0.0113(7) Uani d . . . 1.000000 . .
C C6C 0.0691(3) 0.3038(3) 0.63915(11) 0.0143(7) Uani d . . . 1.000000 . .
O O7 0.1966(13) 0.4671(9) 0.8488(3) 0.030(3) Uani d . P D 0.57(2) B 1
C C9A 0.2771(3) 0.2123(4) 0.72298(13) 0.0281(10) Uani d . . . 1.000000 . .
H H9AA 0.282985 0.213256 0.754428 0.042000 Uiso calc U . R 1.000000 . .
H H9AB 0.223105 0.165083 0.710947 0.042000 Uiso calc U . R 1.000000 . .
H H9AC 0.257975 0.277942 0.711522 0.042000 Uiso calc U . R 1.000000 . .
C C9B 0.7080(3) 0.4785(3) 0.60665(13) 0.0180(8) Uani d . . . 1.000000 . .
H H9BA 0.659712 0.531332 0.595502 0.027000 Uiso calc U . R 1.000000 . .
H H9BB 0.765491 0.475731 0.589922 0.027000 Uiso calc U . R 1.000000 . .
H H9BC 0.736147 0.491387 0.636954 0.027000 Uiso calc U . R 1.000000 . .
C C9C -0.1867(3) 0.3539(3) 0.73527(12) 0.0190(8) Uani d . . . 1.000000 . .
H H9CA -0.155614 0.314531 0.760154 0.028000 Uiso calc U . R 1.000000 . .
H H9CB -0.247721 0.319545 0.719680 0.028000 Uiso calc U . R 1.000000 . .
H H9CC -0.208289 0.417831 0.745165 0.028000 Uiso calc U . R 1.000000 . .
O O10 0.7418(3) 0.2323(2) 0.51348(10) 0.0364(8) Uani d . . . 1.000000 . .
N N9A 0.4642(2) 0.1735(2) 0.74017(10) 0.0166(6) Uani d . . . 1.000000 . .
N N9B 0.5843(2) 0.3585(2) 0.56834(9) 0.0130(6) Uani d . . . 1.000000 . .
Fe Fe1 0.58713(4) 0.10748(3) 0.63471(2) 0.00844(11) Uani d . . . 1.000000 . .
Cl Cl1 0.46793(7) 0.44675(6) 0.68475(3) 0.01524(18) Uani d . . . 1.000000 . .
O O1 0.2092(2) 0.5183(2) 0.70026(8) 0.0222(6) Uani d . . D 1.000000 . .
N N9C -0.0665(2) 0.2951(2) 0.68791(10) 0.0167(6) Uani d . . . 1.000000 . .
N N8A 0.3777(2) 0.1833(2) 0.71107(10) 0.0175(7) Uani d . . . 1.000000 . .
N N8B 0.6522(2) 0.3846(2) 0.60303(9) 0.0126(6) Uani d . . . 1.000000 . .
N N8C -0.1099(2) 0.3685(2) 0.70672(10) 0.0158(6) Uani d . . . 1.000000 . .
C C8A 0.9118(3) 0.0028(3) 0.55619(13) 0.0230(9) Uani d . . . 1.000000 . .
H H8AA 0.971873 0.047300 0.558337 0.034000 Uiso calc U . R 1.000000 . .
H H8AB 0.870249 0.007752 0.527350 0.034000 Uiso calc U . R 1.000000 . .
H H8AC 0.936638 -0.064865 0.561291 0.034000 Uiso calc U . R 1.000000 . .
C C8B 0.4781(4) -0.2724(3) 0.65048(16) 0.0448(14) Uani d U . . 1.000000 . .
H H8BA 0.406425 -0.296251 0.642012 0.067000 Uiso calc U . R 1.000000 . .
H H8BB 0.495879 -0.272177 0.681957 0.067000 Uiso calc U . R 1.000000 . .
H H8BC 0.526468 -0.315645 0.638392 0.067000 Uiso calc U . R 1.000000 . .
C C8C 0.4233(3) 0.5786(4) 0.53828(14) 0.0291(10) Uani d . . . 1.000000 . .
H H8CA 0.488156 0.540250 0.542479 0.044000 Uiso calc U . R 1.000000 . .
H H8CB 0.438387 0.646111 0.548170 0.044000 Uiso calc U . R 1.000000 . .
H H8CC 0.393165 0.579059 0.507640 0.044000 Uiso calc U . R 1.000000 . .
O O9 0.2462(9) 0.3339(7) 0.8090(3) 0.041(3) Uani d . P D 0.57(2) B 1
N N1B 0.5350(2) -0.0271(2) 0.63220(9) 0.0122(6) Uani d U . . 1.000000 . .
N N1C 0.2374(2) 0.5251(2) 0.60430(9) 0.0149(6) Uani d . . . 1.000000 . .
C C1A 0.8001(3) 0.0620(2) 0.64610(11) 0.0111(7) Uani d . . . 1.000000 . .
C C1B 0.4724(3) -0.0517(3) 0.59494(11) 0.0125(6) Uani d U . . 1.000000 . .
C C1C 0.2548(3) 0.4350(3) 0.58803(11) 0.0148(7) Uani d . . . 1.000000 . .
H H1A 0.2807(16) 0.509(5) 0.7037(16) 0.066(19) Uiso d . . D 1.000000 . .
Fe Fe2 0.10742(4) 0.52744(4) 0.64248(2) 0.01251(12) Uani d . . . 1.000000 . .
Cl Cl2 0.2230(5) 0.4362(5) 0.80823(14) 0.0248(11) Uani d . P D 0.57(2) B 1
O O2 0.3844(2) 0.3797(2) 0.67006(10) 0.0304(7) Uani d . . . 1.000000 . .
N N10C 0.0056(3) 0.5490(2) 0.58221(10) 0.0211(7) Uani d . . . 1.000000 . .
C C10C -0.1033(4) 0.6080(4) 0.51075(15) 0.0425(13) Uani d . . . 1.000000 . .
H H10A -0.120820 0.551186 0.491815 0.064000 Uiso calc U . R 1.000000 . .
H H10B -0.062015 0.654940 0.496895 0.064000 Uiso calc U . R 1.000000 . .
H H10C -0.167841 0.639710 0.516177 0.064000 Uiso calc U . R 1.000000 . .
O O11 0.9248(3) 0.2454(3) 0.52261(11) 0.0431(9) Uani d . . . 1.000000 . .
N N11C 0.0662(3) 0.6714(2) 0.65784(10) 0.0192(7) Uani d . . . 1.000000 . .
C C11C -0.0434(3) 0.5758(3) 0.55112(13) 0.0238(9) Uani d . . . 1.000000 . .
O O12 0.8203(3) 0.3870(2) 0.52077(12) 0.0430(9) Uani d . . . 1.000000 . .
C C12C -0.0109(3) 0.8342(3) 0.68093(14) 0.0256(9) Uani d . . . 1.000000 . .
H H12A 0.018325 0.889264 0.666696 0.038000 Uiso calc U . R 1.000000 . .
H H12B 0.006718 0.841854 0.712235 0.038000 Uiso calc U . R 1.000000 . .
H H12C -0.087101 0.833381 0.672553 0.038000 Uiso calc U . R 1.000000 . .
O O13 0.8363(3) 0.2797(3) 0.58020(10) 0.0379(8) Uani d . . . 1.000000 . .
C C14 0.1736(4) -0.2008(3) 0.57996(14) 0.0335(11) Uani d . . . 1.000000 . .
H H14A 0.103309 -0.229233 0.573898 0.050000 Uiso calc U . R 1.000000 . .
H H14B 0.196984 -0.198818 0.611163 0.050000 Uiso calc U . R 1.000000 . .
H H14C 0.221927 -0.241311 0.566489 0.050000 Uiso calc U . R 1.000000 . .
O O15 0.7244(4) -0.1553(3) 0.60939(19) 0.0414(15) Uani d U P D 0.720(9) A 1
C C13C 0.0323(3) 0.7427(3) 0.66807(12) 0.0185(8) Uani d . . . 1.000000 . .
O O14 0.8511(6) -0.2375(5) 0.5816(2) 0.0641(18) Uani d U P D 0.720(9) A 1
C C15 0.1716(3) -0.1016(3) 0.56262(12) 0.0214(8) Uani d . . . 1.000000 . .
O O16 0.7817(8) -0.3104(6) 0.6372(2) 0.055(2) Uani d U P D 0.720(9) A 1
N N16 0.1693(3) -0.0242(3) 0.54924(11) 0.0258(8) Uani d . . . 1.000000 . .
O O17 0.6778(6) -0.2985(4) 0.5699(2) 0.065(2) Uani d U P D 0.720(9) A 1
Cl Cl2A 0.1918(10) 0.4056(9) 0.8007(3) 0.040(2) Uani d . P D 0.43(2) B 2
O O6A 0.1147(15) 0.4420(17) 0.7668(6) 0.063(6) Uani d . P D 0.43(2) B 2
O O8A 0.2921(10) 0.4307(18) 0.7889(4) 0.065(6) Uani d . P D 0.43(2) B 2
O O9A 0.187(2) 0.3039(10) 0.8061(5) 0.080(6) Uani d . P D 0.43(2) B 2
O O7A 0.1826(19) 0.4502(17) 0.8411(5) 0.046(5) Uani d . P D 0.43(2) B 2
Cl Cl4A 0.7443(9) -0.2465(8) 0.6111(3) 0.0353(18) Uani d U P D 0.280(9) A 2
O O15A 0.7353(11) -0.1771(11) 0.6436(6) 0.063(4) Uani d U P D 0.280(9) A 2
O O14A 0.8032(12) -0.1931(13) 0.5826(5) 0.059(4) Uani d U P D 0.280(9) A 2
O O16A 0.8040(15) -0.3277(12) 0.6273(7) 0.035(4) Uani d U P D 0.280(9) A 2
O O17A 0.6432(8) -0.2747(9) 0.5868(4) 0.022(3) Uani d U P D 0.280(9) A 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A N2A . 1.315(4) ?
N1A C1A . 1.351(4) ?
N1A Fe1 . 1.946(3) ?
N2A N3A . 1.323(4) ?
N2B N1B . 1.312(4) ?
N2B N3B . 1.320(4) ?
N2C N3C . 1.316(4) ?
N2C N1C . 1.318(4) ?
C2A N5A . 1.355(4) ?
C2A C3A . 1.375(5) ?
C2A C1A . 1.461(5) ?
C2B N5B . 1.350(4) ?
C2B C3B . 1.385(5) ?
C2B C1B . 1.468(5) ?
C2C N5C . 1.343(5) ?
C2C C3C . 1.375(5) ?
C2C C1C . 1.459(5) ?
Cl3 O11 . 1.431(3) ?
Cl3 O12 . 1.435(3) ?
Cl3 O13 . 1.437(3) ?
Cl3 O10 . 1.442(3) ?
O3 Cl1 . 1.434(3) ?
N3A N4A . 1.337(4) ?
N3A C8A . 1.458(5) ?
N3B N4B . 1.331(4) ?
N3B C8B . 1.466(5) ?
N3C N4C . 1.330(5) ?
N3C C8C . 1.465(5) ?
C3A C4A . 1.391(5) ?
C3A H3A . 0.950000 ?
C3B C4B . 1.389(5) ?
C3B H3B . 0.950000 ?
C3C C4C . 1.390(6) ?
C3C H3C . 0.950000 ?
Cl4 O16 . 1.405(6) ?
Cl4 O15 . 1.407(6) ?
Cl4 O17 . 1.435(5) ?
Cl4 O14 . 1.463(7) ?
O4 Cl1 . 1.435(3) ?
N4A C1A . 1.322(5) ?
N4B C1B . 1.318(5) ?
N4C C1C . 1.333(5) ?
C4A C5A . 1.395(5) ?
C4A H4A . 0.950000 ?
C4B C5B . 1.386(5) ?
C4B H4B . 0.950000 ?
C4C C5C . 1.386(6) ?
C4C H4C . 0.950000 ?
O5 Cl1 . 1.448(3) ?
N5A C6A . 1.348(4) ?
N5A Fe1 . 1.924(3) ?
N5B C6B . 1.353(4) ?
N5B Fe1 . 1.925(3) ?
N5C C6C . 1.338(5) ?
N5C Fe2 . 2.184(3) ?
C5A C6A . 1.385(5) ?
C5A H5A . 0.950000 ?
C5B C6B . 1.385(5) ?
C5B H5B . 0.950000 ?
C5C C6C . 1.378(5) ?
C5C H5C . 0.950000 ?
O6 Cl2 . 1.456(8) ?
N7A N6A . 1.309(4) ?
N7A N8A . 1.313(4) ?
N7B N6B . 1.317(4) ?
N7B N8B . 1.318(4) ?
N7C N8C . 1.318(4) ?
N7C N6C . 1.320(4) ?
C7A N9A . 1.320(5) ?
C7A N6A . 1.363(4) ?
C7A C6A . 1.458(5) ?
C7B N9B . 1.321(4) ?
C7B N6B . 1.357(4) ?
C7B C6B . 1.462(5) ?
C7C N9C . 1.330(5) ?
C7C N6C . 1.354(5) ?
C7C C6C . 1.465(5) ?
O8 Cl2 . 1.443(7) ?
N6A Fe1 . 1.956(3) ?
N6B Fe1 . 1.947(3) ?
N6C Fe2 . 2.215(3) ?
O7 Cl2 . 1.437(9) ?
C9A N8A . 1.468(5) ?
C9A H9AA . 0.980000 ?
C9A H9AB . 0.980000 ?
C9A H9AC . 0.980000 ?
C9B N8B . 1.464(4) ?
C9B H9BA . 0.980000 ?
C9B H9BB . 0.980000 ?
C9B H9BC . 0.980000 ?
C9C N8C . 1.458(5) ?
C9C H9CA . 0.980000 ?
C9C H9CB . 0.980000 ?
C9C H9CC . 0.980000 ?
N9A N8A . 1.335(4) ?
N9B N8B . 1.334(4) ?
Fe1 N1B . 1.949(3) ?
Cl1 O2 . 1.434(3) ?
O1 Fe2 . 2.070(3) ?
O1 H1B . 0.922(19) ?
O1 H1A . 0.923(19) ?
N9C N8C . 1.331(4) ?
C8A H8AA . 0.980000 ?
C8A H8AB . 0.980000 ?
C8A H8AC . 0.980000 ?
C8B H8BA . 0.980000 ?
C8B H8BB . 0.980000 ?
C8B H8BC . 0.980000 ?
C8C H8CA . 0.980000 ?
C8C H8CB . 0.980000 ?
C8C H8CC . 0.980000 ?
O9 Cl2 . 1.424(7) ?
N1B C1B . 1.356(4) ?
N1C C1C . 1.362(5) ?
N1C Fe2 . 2.221(3) ?
Fe2 N11C . 2.107(3) ?
Fe2 N10C . 2.149(3) ?
N10C C11C . 1.136(5) ?
C10C C11C . 1.446(6) ?
C10C H10A . 0.980000 ?
C10C H10B . 0.980000 ?
C10C H10C . 0.980000 ?
N11C C13C . 1.133(5) ?
C12C C13C . 1.450(6) ?
C12C H12A . 0.980000 ?
C12C H12B . 0.980000 ?
C12C H12C . 0.980000 ?
C14 C15 . 1.455(6) ?
C14 H14A . 0.980000 ?
C14 H14B . 0.980000 ?
C14 H14C . 0.980000 ?
C15 N16 . 1.133(5) ?
Cl2A O9A . 1.397(10) ?
Cl2A O6A . 1.427(12) ?
Cl2A O7A . 1.432(11) ?
Cl2A O8A . 1.448(10) ?
Cl4A O16A . 1.398(14) ?
Cl4A O15A . 1.412(13) ?
Cl4A O17A . 1.457(12) ?
Cl4A O14A . 1.462(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2A N1A C1A . . 107.8(3) ?
N2A N1A Fe1 . . 137.4(2) ?
C1A N1A Fe1 . . 114.8(2) ?
N1A N2A N3A . . 104.4(3) ?
N1B N2B N3B . . 104.3(3) ?
N3C N2C N1C . . 105.5(3) ?
N5A C2A C3A . . 121.7(3) ?
N5A C2A C1A . . 108.5(3) ?
C3A C2A C1A . . 129.9(3) ?
N5B C2B C3B . . 121.5(3) ?
N5B C2B C1B . . 109.2(3) ?
C3B C2B C1B . . 129.3(3) ?
N5C C2C C3C . . 122.1(4) ?
N5C C2C C1C . . 111.9(3) ?
C3C C2C C1C . . 126.0(3) ?
O11 Cl3 O12 . . 110.2(2) ?
O11 Cl3 O13 . . 109.5(2) ?
O12 Cl3 O13 . . 110.1(2) ?
O11 Cl3 O10 . . 109.7(2) ?
O12 Cl3 O10 . . 108.4(2) ?
O13 Cl3 O10 . . 109.0(2) ?
N2A N3A N4A . . 114.8(3) ?
N2A N3A C8A . . 122.1(3) ?
N4A N3A C8A . . 123.1(3) ?
N2B N3B N4B . . 115.4(3) ?
N2B N3B C8B . . 121.3(3) ?
N4B N3B C8B . . 123.2(3) ?
N2C N3C N4C . . 115.0(3) ?
N2C N3C C8C . . 121.6(3) ?
N4C N3C C8C . . 123.4(3) ?
C2A C3A C4A . . 118.2(3) ?
C2A C3A H3A . . 120.900000 ?
C4A C3A H3A . . 120.900000 ?
C2B C3B C4B . . 117.9(3) ?
C2B C3B H3B . . 121.100000 ?
C4B C3B H3B . . 121.100000 ?
C2C C3C C4C . . 118.3(4) ?
C2C C3C H3C . . 120.900000 ?
C4C C3C H3C . . 120.900000 ?
O16 Cl4 O15 . . 114.0(5) ?
O16 Cl4 O17 . . 109.7(5) ?
O15 Cl4 O17 . . 110.7(4) ?
O16 Cl4 O14 . . 107.7(6) ?
O15 Cl4 O14 . . 105.0(4) ?
O17 Cl4 O14 . . 109.6(5) ?
C1A N4A N3A . . 101.4(3) ?
C1B N4B N3B . . 101.0(3) ?
N3C N4C C1C . . 101.2(3) ?
C3A C4A C5A . . 120.7(3) ?
C3A C4A H4A . . 119.700000 ?
C5A C4A H4A . . 119.700000 ?
C5B C4B C3B . . 121.0(3) ?
C5B C4B H4B . . 119.500000 ?
C3B C4B H4B . . 119.500000 ?
C5C C4C C3C . . 119.8(4) ?
C5C C4C H4C . . 120.100000 ?
C3C C4C H4C . . 120.100000 ?
C6A N5A C2A . . 119.9(3) ?
C6A N5A Fe1 . . 120.0(2) ?
C2A N5A Fe1 . . 120.0(2) ?
C2B N5B C6B . . 120.2(3) ?
C2B N5B Fe1 . . 119.9(2) ?
C6B N5B Fe1 . . 119.8(2) ?
C6C N5C C2C . . 119.4(3) ?
C6C N5C Fe2 . . 120.3(2) ?
C2C N5C Fe2 . . 120.3(2) ?
C6A C5A C4A . . 117.7(3) ?
C6A C5A H5A . . 121.200000 ?
C4A C5A H5A . . 121.200000 ?
C6B C5B C4B . . 118.2(3) ?
C6B C5B H5B . . 120.900000 ?
C4B C5B H5B . . 120.900000 ?
C6C C5C C4C . . 118.3(4) ?
C6C C5C H5C . . 120.800000 ?
C4C C5C H5C . . 120.800000 ?
N6A N7A N8A . . 105.3(3) ?
N6B N7B N8B . . 104.5(3) ?
N8C N7C N6C . . 105.5(3) ?
N9A C7A N6A . . 111.6(3) ?
N9A C7A C6A . . 131.7(3) ?
N6A C7A C6A . . 116.7(3) ?
N9B C7B N6B . . 111.5(3) ?
N9B C7B C6B . . 132.1(3) ?
N6B C7B C6B . . 116.2(3) ?
N9C C7C N6C . . 112.0(3) ?
N9C C7C C6C . . 128.2(3) ?
N6C C7C C6C . . 119.8(3) ?
N7A N6A C7A . . 107.0(3) ?
N7A N6A Fe1 . . 139.2(2) ?
C7A N6A Fe1 . . 113.7(2) ?
N7B N6B C7B . . 107.5(3) ?
N7B N6B Fe1 . . 137.7(2) ?
C7B N6B Fe1 . . 114.5(2) ?
N7C N6C C7C . . 106.6(3) ?
N7C N6C Fe2 . . 138.7(2) ?
C7C N6C Fe2 . . 114.1(2) ?
N5A C6A C5A . . 121.8(3) ?
N5A C6A C7A . . 108.9(3) ?
C5A C6A C7A . . 129.3(3) ?
N5B C6B C5B . . 121.2(3) ?
N5B C6B C7B . . 108.9(3) ?
C5B C6B C7B . . 129.9(3) ?
N5C C6C C5C . . 122.1(3) ?
N5C C6C C7C . . 111.9(3) ?
C5C C6C C7C . . 126.0(3) ?
N8A C9A H9AA . . 109.500000 ?
N8A C9A H9AB . . 109.500000 ?
H9AA C9A H9AB . . 109.500000 ?
N8A C9A H9AC . . 109.500000 ?
H9AA C9A H9AC . . 109.500000 ?
H9AB C9A H9AC . . 109.500000 ?
N8B C9B H9BA . . 109.500000 ?
N8B C9B H9BB . . 109.500000 ?
H9BA C9B H9BB . . 109.500000 ?
N8B C9B H9BC . . 109.500000 ?
H9BA C9B H9BC . . 109.500000 ?
H9BB C9B H9BC . . 109.500000 ?
N8C C9C H9CA . . 109.500000 ?
N8C C9C H9CB . . 109.500000 ?
H9CA C9C H9CB . . 109.500000 ?
N8C C9C H9CC . . 109.500000 ?
H9CA C9C H9CC . . 109.500000 ?
H9CB C9C H9CC . . 109.500000 ?
C7A N9A N8A . . 101.3(3) ?
C7B N9B N8B . . 101.4(3) ?
N5A Fe1 N5B . . 177.07(12) ?
N5A Fe1 N1A . . 80.22(12) ?
N5B Fe1 N1A . . 96.91(12) ?
N5A Fe1 N6B . . 98.84(12) ?
N5B Fe1 N6B . . 80.51(12) ?
N1A Fe1 N6B . . 90.06(12) ?
N5A Fe1 N1B . . 100.33(12) ?
N5B Fe1 N1B . . 80.29(12) ?
N1A Fe1 N1B . . 92.09(12) ?
N6B Fe1 N1B . . 160.80(12) ?
N5A Fe1 N6A . . 80.55(12) ?
N5B Fe1 N6A . . 102.33(12) ?
N1A Fe1 N6A . . 160.76(12) ?
N6B Fe1 N6A . . 93.18(12) ?
N1B Fe1 N6A . . 91.04(12) ?
O2 Cl1 O3 . . 110.03(19) ?
O2 Cl1 O4 . . 110.02(18) ?
O3 Cl1 O4 . . 109.78(18) ?
O2 Cl1 O5 . . 109.10(18) ?
O3 Cl1 O5 . . 108.60(18) ?
O4 Cl1 O5 . . 109.29(17) ?
Fe2 O1 H1B . . 121.(3) ?
Fe2 O1 H1A . . 127.(3) ?
H1B O1 H1A . . 109.(2) ?
C7C N9C N8C . . 101.3(3) ?
N7A N8A N9A . . 114.8(3) ?
N7A N8A C9A . . 122.9(3) ?
N9A N8A C9A . . 122.3(3) ?
N7B N8B N9B . . 115.1(3) ?
N7B N8B C9B . . 121.7(3) ?
N9B N8B C9B . . 123.2(3) ?
N7C N8C N9C . . 114.6(3) ?
N7C N8C C9C . . 121.9(3) ?
N9C N8C C9C . . 123.4(3) ?
N3A C8A H8AA . . 109.500000 ?
N3A C8A H8AB . . 109.500000 ?
H8AA C8A H8AB . . 109.500000 ?
N3A C8A H8AC . . 109.500000 ?
H8AA C8A H8AC . . 109.500000 ?
H8AB C8A H8AC . . 109.500000 ?
N3B C8B H8BA . . 109.500000 ?
N3B C8B H8BB . . 109.500000 ?
H8BA C8B H8BB . . 109.500000 ?
N3B C8B H8BC . . 109.500000 ?
H8BA C8B H8BC . . 109.500000 ?
H8BB C8B H8BC . . 109.500000 ?
N3C C8C H8CA . . 109.500000 ?
N3C C8C H8CB . . 109.500000 ?
H8CA C8C H8CB . . 109.500000 ?
N3C C8C H8CC . . 109.500000 ?
H8CA C8C H8CC . . 109.500000 ?
H8CB C8C H8CC . . 109.500000 ?
N2B N1B C1B . . 107.4(3) ?
N2B N1B Fe1 . . 137.6(2) ?
C1B N1B Fe1 . . 115.0(2) ?
N2C N1C C1C . . 106.6(3) ?
N2C N1C Fe2 . . 139.2(2) ?
C1C N1C Fe2 . . 113.7(2) ?
N4A C1A N1A . . 111.7(3) ?
N4A C1A C2A . . 131.9(3) ?
N1A C1A C2A . . 116.4(3) ?
N4B C1B N1B . . 111.9(3) ?
N4B C1B C2B . . 132.5(3) ?
N1B C1B C2B . . 115.6(3) ?
N4C C1C N1C . . 111.7(3) ?
N4C C1C C2C . . 128.3(3) ?
N1C C1C C2C . . 120.0(3) ?
O1 Fe2 N11C . . 90.20(12) ?
O1 Fe2 N10C . . 175.39(13) ?
N11C Fe2 N10C . . 86.14(12) ?
O1 Fe2 N5C . . 94.73(11) ?
N11C Fe2 N5C . . 172.03(12) ?
N10C Fe2 N5C . . 89.21(12) ?
O1 Fe2 N6C . . 89.29(11) ?
N11C Fe2 N6C . . 100.19(12) ?
N10C Fe2 N6C . . 94.12(12) ?
N5C Fe2 N6C . . 73.67(11) ?
O1 Fe2 N1C . . 92.43(11) ?
N11C Fe2 N1C . . 112.34(12) ?
N10C Fe2 N1C . . 86.36(12) ?
N5C Fe2 N1C . . 73.75(11) ?
N6C Fe2 N1C . . 147.40(11) ?
O9 Cl2 O7 . . 110.5(6) ?
O9 Cl2 O8 . . 109.4(5) ?
O7 Cl2 O8 . . 108.9(8) ?
O9 Cl2 O6 . . 112.0(6) ?
O7 Cl2 O6 . . 107.7(7) ?
O8 Cl2 O6 . . 108.4(6) ?
C11C N10C Fe2 . . 169.0(3) ?
C11C C10C H10A . . 109.500000 ?
C11C C10C H10B . . 109.500000 ?
H10A C10C H10B . . 109.500000 ?
C11C C10C H10C . . 109.500000 ?
H10A C10C H10C . . 109.500000 ?
H10B C10C H10C . . 109.500000 ?
C13C N11C Fe2 . . 170.4(3) ?
N10C C11C C10C . . 178.1(5) ?
C13C C12C H12A . . 109.500000 ?
C13C C12C H12B . . 109.500000 ?
H12A C12C H12B . . 109.500000 ?
C13C C12C H12C . . 109.500000 ?
H12A C12C H12C . . 109.500000 ?
H12B C12C H12C . . 109.500000 ?
C15 C14 H14A . . 109.500000 ?
C15 C14 H14B . . 109.500000 ?
H14A C14 H14B . . 109.500000 ?
C15 C14 H14C . . 109.500000 ?
H14A C14 H14C . . 109.500000 ?
H14B C14 H14C . . 109.500000 ?
N11C C13C C12C . . 179.7(4) ?
N16 C15 C14 . . 179.4(5) ?
O9A Cl2A O6A . . 113.3(11) ?
O9A Cl2A O7A . . 107.4(10) ?
O6A Cl2A O7A . . 111.5(12) ?
O9A Cl2A O8A . . 109.0(9) ?
O6A Cl2A O8A . . 106.1(10) ?
O7A Cl2A O8A . . 109.5(11) ?
O16A Cl4A O15A . . 111.7(13) ?
O16A Cl4A O17A . . 112.4(12) ?
O15A Cl4A O17A . . 112.6(10) ?
O16A Cl4A O14A . . 107.7(13) ?
O15A Cl4A O14A . . 102.9(12) ?
O17A Cl4A O14A . . 108.9(9) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1A N1A N2A N3A . . . . 0.2(3) ?
Fe1 N1A N2A N3A . . . . 177.4(3) ?
N1A N2A N3A N4A . . . . -0.2(4) ?
N1A N2A N3A C8A . . . . 179.3(3) ?
N1B N2B N3B N4B . . . . 0.0(5) ?
N1B N2B N3B C8B . . . . 178.2(4) ?
N1C N2C N3C N4C . . . . 0.5(4) ?
N1C N2C N3C C8C . . . . 178.8(3) ?
N5A C2A C3A C4A . . . . -1.1(5) ?
C1A C2A C3A C4A . . . . -180.0(3) ?
N5B C2B C3B C4B . . . . -0.6(5) ?
C1B C2B C3B C4B . . . . -178.9(3) ?
N5C C2C C3C C4C . . . . -1.1(6) ?
C1C C2C C3C C4C . . . . 178.5(4) ?
N2A N3A N4A C1A . . . . 0.2(4) ?
C8A N3A N4A C1A . . . . -179.3(3) ?
N2B N3B N4B C1B . . . . -0.4(5) ?
C8B N3B N4B C1B . . . . -178.5(4) ?
N2C N3C N4C C1C . . . . -0.7(4) ?
C8C N3C N4C C1C . . . . -179.0(3) ?
C2A C3A C4A C5A . . . . -0.4(5) ?
C2B C3B C4B C5B . . . . 0.8(5) ?
C2C C3C C4C C5C . . . . 1.1(6) ?
C3A C2A N5A C6A . . . . 1.9(5) ?
C1A C2A N5A C6A . . . . -179.0(3) ?
C3A C2A N5A Fe1 . . . . -179.4(3) ?
C1A C2A N5A Fe1 . . . . -0.2(4) ?
C3B C2B N5B C6B . . . . -0.3(5) ?
C1B C2B N5B C6B . . . . 178.3(3) ?
C3B C2B N5B Fe1 . . . . -176.9(2) ?
C1B C2B N5B Fe1 . . . . 1.8(4) ?
C3C C2C N5C C6C . . . . 0.3(5) ?
C1C C2C N5C C6C . . . . -179.3(3) ?
C3C C2C N5C Fe2 . . . . 179.1(3) ?
C1C C2C N5C Fe2 . . . . -0.5(4) ?
C3A C4A C5A C6A . . . . 1.0(5) ?
C3B C4B C5B C6B . . . . -0.1(5) ?
C3C C4C C5C C6C . . . . -0.5(6) ?
N8A N7A N6A C7A . . . . 0.3(4) ?
N8A N7A N6A Fe1 . . . . 178.2(3) ?
N9A C7A N6A N7A . . . . -0.5(4) ?
C6A C7A N6A N7A . . . . 179.6(3) ?
N9A C7A N6A Fe1 . . . . -179.0(2) ?
C6A C7A N6A Fe1 . . . . 1.1(4) ?
N8B N7B N6B C7B . . . . 0.1(3) ?
N8B N7B N6B Fe1 . . . . 173.2(3) ?
N9B C7B N6B N7B . . . . -0.4(4) ?
C6B C7B N6B N7B . . . . 176.6(3) ?
N9B C7B N6B Fe1 . . . . -175.2(2) ?
C6B C7B N6B Fe1 . . . . 1.7(4) ?
N8C N7C N6C C7C . . . . 0.2(4) ?
N8C N7C N6C Fe2 . . . . -170.0(3) ?
N9C C7C N6C N7C . . . . 0.2(4) ?
C6C C7C N6C N7C . . . . -178.8(3) ?
N9C C7C N6C Fe2 . . . . 173.1(2) ?
C6C C7C N6C Fe2 . . . . -5.9(4) ?
C2A N5A C6A C5A . . . . -1.3(5) ?
Fe1 N5A C6A C5A . . . . -180.0(3) ?
C2A N5A C6A C7A . . . . 179.6(3) ?
Fe1 N5A C6A C7A . . . . 0.9(4) ?
C4A C5A C6A N5A . . . . -0.2(5) ?
C4A C5A C6A C7A . . . . 178.7(3) ?
N9A C7A C6A N5A . . . . 178.8(4) ?
N6A C7A C6A N5A . . . . -1.3(4) ?
N9A C7A C6A C5A . . . . -0.2(6) ?
N6A C7A C6A C5A . . . . 179.7(3) ?
C2B N5B C6B C5B . . . . 1.1(5) ?
Fe1 N5B C6B C5B . . . . 177.6(3) ?
C2B N5B C6B C7B . . . . -176.7(3) ?
Fe1 N5B C6B C7B . . . . -0.1(4) ?
C4B C5B C6B N5B . . . . -0.9(5) ?
C4B C5B C6B C7B . . . . 176.4(3) ?
N9B C7B C6B N5B . . . . 175.1(3) ?
N6B C7B C6B N5B . . . . -1.0(4) ?
N9B C7B C6B C5B . . . . -2.4(6) ?
N6B C7B C6B C5B . . . . -178.5(3) ?
C2C N5C C6C C5C . . . . 0.3(5) ?
Fe2 N5C C6C C5C . . . . -178.4(3) ?
C2C N5C C6C C7C . . . . 179.0(3) ?
Fe2 N5C C6C C7C . . . . 0.2(4) ?
C4C C5C C6C N5C . . . . -0.3(6) ?
C4C C5C C6C C7C . . . . -178.7(3) ?
N9C C7C C6C N5C . . . . -175.0(3) ?
N6C C7C C6C N5C . . . . 3.9(5) ?
N9C C7C C6C C5C . . . . 3.6(6) ?
N6C C7C C6C C5C . . . . -177.5(4) ?
N6A C7A N9A N8A . . . . 0.4(4) ?
C6A C7A N9A N8A . . . . -179.7(4) ?
N6B C7B N9B N8B . . . . 0.4(4) ?
C6B C7B N9B N8B . . . . -175.8(4) ?
N6C C7C N9C N8C . . . . -0.4(4) ?
C6C C7C N9C N8C . . . . 178.5(3) ?
N6A N7A N8A N9A . . . . -0.1(4) ?
N6A N7A N8A C9A . . . . 178.5(3) ?
C7A N9A N8A N7A . . . . -0.2(4) ?
C7A N9A N8A C9A . . . . -178.8(3) ?
N6B N7B N8B N9B . . . . 0.1(4) ?
N6B N7B N8B C9B . . . . -177.0(3) ?
C7B N9B N8B N7B . . . . -0.3(4) ?
C7B N9B N8B C9B . . . . 176.8(3) ?
N6C N7C N8C N9C . . . . -0.5(4) ?
N6C N7C N8C C9C . . . . 179.6(3) ?
C7C N9C N8C N7C . . . . 0.6(4) ?
C7C N9C N8C C9C . . . . -179.5(3) ?
N3B N2B N1B C1B . . . . 0.4(4) ?
N3B N2B N1B Fe1 . . . . -179.5(3) ?
N3C N2C N1C C1C . . . . 0.0(4) ?
N3C N2C N1C Fe2 . . . . -170.6(3) ?
N3A N4A C1A N1A . . . . -0.1(4) ?
N3A N4A C1A C2A . . . . 179.1(3) ?
N2A N1A C1A N4A . . . . -0.1(4) ?
Fe1 N1A C1A N4A . . . . -178.0(2) ?
N2A N1A C1A C2A . . . . -179.4(3) ?
Fe1 N1A C1A C2A . . . . 2.7(4) ?
N5A C2A C1A N4A . . . . 179.2(3) ?
C3A C2A C1A N4A . . . . -1.7(6) ?
N5A C2A C1A N1A . . . . -1.6(4) ?
C3A C2A C1A N1A . . . . 177.4(3) ?
N3B N4B C1B N1B . . . . 0.7(4) ?
N3B N4B C1B C2B . . . . -177.3(4) ?
N2B N1B C1B N4B . . . . -0.7(4) ?
Fe1 N1B C1B N4B . . . . 179.2(2) ?
N2B N1B C1B C2B . . . . 177.6(3) ?
Fe1 N1B C1B C2B . . . . -2.5(4) ?
N5B C2B C1B N4B . . . . 178.4(4) ?
C3B C2B C1B N4B . . . . -3.1(7) ?
N5B C2B C1B N1B . . . . 0.5(4) ?
C3B C2B C1B N1B . . . . 179.0(3) ?
N3C N4C C1C N1C . . . . 0.7(4) ?
N3C N4C C1C C2C . . . . -179.9(3) ?
N2C N1C C1C N4C . . . . -0.4(4) ?
Fe2 N1C C1C N4C . . . . 172.8(2) ?
N2C N1C C1C C2C . . . . -179.9(3) ?
Fe2 N1C C1C C2C . . . . -6.6(4) ?
N5C C2C C1C N4C . . . . -174.5(3) ?
C3C C2C C1C N4C . . . . 5.9(6) ?
N5C C2C C1C N1C . . . . 4.8(5) ?
C3C C2C C1C N1C . . . . -174.7(4) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2c_a
_database_code_depnum_ccdc_archive 'CCDC 2299246'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H25 Cl2 Fe N19 O10'
_chemical_formula_weight         818.34

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   21.6089(6)
_cell_length_b                   10.0066(3)
_cell_length_c                   15.0212(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.4620(10)
_cell_angle_gamma                90
_cell_volume                     3227.42(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.2455
_cell_measurement_theta_max      35.4295

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_T_max  0.5671
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1312 (selected reflections only, before parameter refinement)
 R(int) =  0.0528 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21820
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3181
_reflns_number_gt                3053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+11.2408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3181
_refine_ls_number_parameters     261
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.61437(5) 0.2500 0.01572(14) Uani 1 2 d S T P . .
N1 N 0.60592(9) 0.6974(2) 0.24638(13) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.63481(9) 0.7758(2) 0.19371(13) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.69366(9) 0.7763(2) 0.22842(13) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.70559(9) 0.7024(2) 0.30158(14) 0.0206(4) Uani 1 1 d . . . . .
N5 N 0.57338(9) 0.52219(19) 0.36544(12) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.45558(9) 0.4527(2) 0.32628(13) 0.0190(4) Uani 1 1 d . . . . .
N7 N 0.40011(9) 0.3961(2) 0.31726(14) 0.0239(5) Uani 1 1 d . . . . .
N8 N 0.40254(10) 0.3052(2) 0.38093(14) 0.0271(5) Uani 1 1 d . . . . .
N9 N 0.45687(10) 0.2978(2) 0.43217(14) 0.0249(5) Uani 1 1 d . . . . .
C1 C 0.64951(10) 0.6546(2) 0.31089(15) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.63269(10) 0.5628(2) 0.37997(15) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.67363(11) 0.5181(3) 0.45175(16) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.7152 0.5504 0.4608 0.026 Uiso 1 1 calc R U . . .
C4 C 0.65257(11) 0.4255(3) 0.50972(16) 0.0233(5) Uani 1 1 d . . . . .
H4 H 0.6796 0.3934 0.5594 0.028 Uiso 1 1 calc R U . . .
C5 C 0.59140(11) 0.3800(2) 0.49464(16) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.5759 0.3156 0.5330 0.025 Uiso 1 1 calc R U . . .
C6 C 0.55402(10) 0.4315(2) 0.42188(15) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.48907(11) 0.3923(2) 0.39575(15) 0.0177(5) Uani 1 1 d . . . . .
C8 C 0.74104(12) 0.8529(3) 0.18833(18) 0.0269(5) Uani 1 1 d . . . . .
H8A H 0.7514 0.9335 0.2240 0.040 Uiso 1 1 calc R U . . .
H8B H 0.7250 0.8785 0.1271 0.040 Uiso 1 1 calc R U . . .
H8C H 0.7785 0.7982 0.1870 0.040 Uiso 1 1 calc R U . . .
C9 C 0.35053(15) 0.2149(4) 0.3912(2) 0.0462(9) Uani 1 1 d . . . . .
H9A H 0.3113 0.2648 0.3820 0.069 Uiso 1 1 calc R U . . .
H9B H 0.3555 0.1765 0.4516 0.069 Uiso 1 1 calc R U . . .
H9C H 0.3499 0.1430 0.3468 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.65727(4) 0.05157(7) 0.39181(5) 0.0395(2) Uani 1 1 d . . . . .
O1 O 0.61419(18) 0.1378(3) 0.3415(2) 0.0789(10) Uani 1 1 d . . . . .
O2 O 0.67153(17) 0.1024(3) 0.47928(19) 0.0772(10) Uani 1 1 d . . . . .
O3 O 0.71389(17) 0.0422(3) 0.3509(2) 0.0816(10) Uani 1 1 d . . . . .
O4 O 0.63022(15) -0.0791(3) 0.3968(2) 0.0635(8) Uani 1 1 d . . . . .
N10 N 0.5096(9) 0.771(3) 0.3454(13) 0.0166(18) Uani 0.5 1 d . U P A -1
C11 C 0.5034(2) 0.8654(5) 0.3922(4) 0.0288(12) Uani 0.5 1 d . . P A -1
C12 C 0.5007(4) 0.9801(7) 0.4525(5) 0.0481(17) Uani 0.5 1 d . . P A -1
H12A H 0.4596 0.9837 0.4740 0.072 Uiso 0.5 1 calc R U P A -1
H12B H 0.5079 1.0626 0.4202 0.072 Uiso 0.5 1 calc R U P A -1
H12C H 0.5328 0.9704 0.5037 0.072 Uiso 0.5 1 calc R U P A -1
O10 O 0.5016(7) 0.777(2) 0.3571(10) 0.0166(18) Uani 0.5 1 d . U P A -2
H10A H 0.4857 0.7589 0.4123 0.020 Uiso 0.5 1 calc R U P A -2
H10B H 0.5181 0.8627 0.3464 0.020 Uiso 0.5 1 calc R U P A -2
O11 O 0.4749(4) 1.0336(7) 0.3046(7) 0.103(3) Uani 0.5 1 d D . P B -2
H111 H 0.459(4) 1.097(6) 0.264(6) 0.124 Uiso 0.5 1 d D U P C -2
H112 H 0.5170(18) 1.071(9) 0.316(8) 0.124 Uiso 0.5 1 d D U P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N10 2.12(2) . ?
Fe1 N6 2.258(2) . ?
Fe1 N6 2.258(2) 2_655 ?
Fe1 O10 2.286(19) . ?
Fe1 N5 2.3986(19) 2_655 ?
Fe1 N5 2.3986(19) . ?
Fe1 N1 2.4413(19) . ?
Fe1 N1 2.4413(19) 2_655 ?
N1 N2 1.320(3) . ?
N1 C1 1.343(3) . ?
N2 N3 1.319(3) . ?
N3 N4 1.325(3) . ?
N3 C8 1.462(3) . ?
N4 C1 1.325(3) . ?
N5 C2 1.339(3) . ?
N5 C6 1.340(3) . ?
N6 N7 1.319(3) . ?
N6 C7 1.344(3) . ?
N7 N8 1.317(3) . ?
N8 N9 1.331(3) . ?
N8 C9 1.464(3) . ?
N9 C7 1.328(3) . ?
C1 C2 1.462(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl1 O2 1.410(3) . ?
Cl1 O1 1.423(3) . ?
Cl1 O3 1.432(3) . ?
Cl1 O4 1.437(3) . ?
N10 C11 1.19(3) . ?
C11 C12 1.468(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O10 H10A 0.9500 . ?
O10 H10B 0.9500 . ?
O11 H111 0.92(2) . ?
O11 H112 0.979(16) . ?

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
N10 Fe1 N6 101.7(6) . . ?
N10 Fe1 N6 149.2(6) . 2_655 ?
N6 Fe1 N6 88.47(10) . 2_655 ?
N6 Fe1 O10 97.3(5) . . ?
N6 Fe1 O10 153.3(4) 2_655 . ?
N10 Fe1 N5 141.2(6) . 2_655 ?
N6 Fe1 N5 78.88(7) . 2_655 ?
N6 Fe1 N5 69.01(7) 2_655 2_655 ?
O10 Fe1 N5 137.6(4) . 2_655 ?
N10 Fe1 N5 77.9(6) . . ?
N6 Fe1 N5 69.01(7) . . ?
N6 Fe1 N5 78.88(7) 2_655 . ?
O10 Fe1 N5 79.0(4) . . ?
N5 Fe1 N5 134.77(9) 2_655 . ?
N10 Fe1 N1 75.1(5) . . ?
N6 Fe1 N1 135.09(7) . . ?
N6 Fe1 N1 77.26(7) 2_655 . ?
O10 Fe1 N1 80.4(4) . . ?
N5 Fe1 N1 131.29(6) 2_655 . ?
N5 Fe1 N1 66.53(6) . . ?
N10 Fe1 N1 75.7(6) . 2_655 ?
N6 Fe1 N1 77.26(7) . 2_655 ?
N6 Fe1 N1 135.09(7) 2_655 2_655 ?
O10 Fe1 N1 71.4(4) . 2_655 ?
N5 Fe1 N1 66.53(6) 2_655 2_655 ?
N5 Fe1 N1 131.30(6) . 2_655 ?
N1 Fe1 N1 140.21(10) . 2_655 ?
N2 N1 C1 106.35(19) . . ?
N3 N2 N1 105.39(19) . . ?
N2 N3 N4 114.48(19) . . ?
N2 N3 C8 121.9(2) . . ?
N4 N3 C8 123.7(2) . . ?
C1 N4 N3 101.20(19) . . ?
C2 N5 C6 117.6(2) . . ?
C2 N5 Fe1 122.96(15) . . ?
C6 N5 Fe1 119.31(14) . . ?
N7 N6 C7 106.90(19) . . ?
N7 N6 Fe1 133.52(16) . . ?
C7 N6 Fe1 119.56(15) . . ?
N8 N7 N6 105.09(19) . . ?
N7 N8 N9 114.7(2) . . ?
N7 N8 C9 122.3(2) . . ?
N9 N8 C9 122.9(2) . . ?
C7 N9 N8 101.0(2) . . ?
N4 C1 N1 112.6(2) . . ?
N4 C1 C2 127.2(2) . . ?
N1 C1 C2 120.1(2) . . ?
N5 C2 C3 122.9(2) . . ?
N5 C2 C1 112.6(2) . . ?
C3 C2 C1 124.4(2) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
N5 C6 C5 123.8(2) . . ?
N5 C6 C7 111.6(2) . . ?
C5 C6 C7 124.6(2) . . ?
N9 C7 N6 112.2(2) . . ?
N9 C7 C6 127.6(2) . . ?
N6 C7 C6 120.2(2) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 Cl1 O1 109.68(18) . . ?
O2 Cl1 O3 108.4(2) . . ?
O1 Cl1 O3 110.6(2) . . ?
O2 Cl1 O4 109.1(2) . . ?
O1 Cl1 O4 109.5(2) . . ?
O3 Cl1 O4 109.57(19) . . ?
C11 N10 Fe1 167.2(16) . . ?
N10 C11 C12 175.7(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Fe1 O10 H10A 120.0 . . ?
Fe1 O10 H10B 120.0 . . ?
H10A O10 H10B 120.0 . . ?
H111 O11 H112 98(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 O10 0.95 2.65 3.531(17) 155.1 5_666
C8 H8A O3 0.98 2.41 3.197(4) 136.7 1_565
C8 H8B O2 0.98 2.39 3.355(4) 167.2 6_565
C8 H8C O3 0.98 2.63 3.331(4) 128.3 4_655
C9 H9A N4 0.98 2.54 3.269(4) 131.2 3_445
C9 H9B O4 0.98 2.46 3.445(4) 179.1 5_656
C12 H12B N9 0.98 2.61 3.322(7) 129.3 1_565
O10 H10A N9 0.95 2.58 3.278(16) 130.3 5_666
O10 H10B O4 0.95 2.52 3.128(18) 121.7 1_565
O11 H111 O1 0.92(2) 2.14(2) 2.943(9) 145(4) 2_665
O11 H112 O1 0.979(16) 2.198(15) 3.175(8) 176(7) 1_565

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DP_280220LR1_octaFe_red_270K
_database_code_depnum_ccdc_archive 'CCDC 2295758'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'red crystals'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H38 Cl4 Fe2 N30 O17'
_chemical_formula_iupac          ?
_chemical_formula_weight         1380.43

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2592(3)
_cell_length_b                   13.7152(3)
_cell_length_c                   31.6336(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.4640(10)
_cell_angle_gamma                90
_cell_volume                     5674.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.6111
_cell_measurement_theta_max      25.3178
_cell_measurement_temperature    270.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808

_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      270.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             0.99
_diffrn_source_current           22.0
_diffrn_source_voltage           45

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       'Bruker D8 Quest Eco'
_diffrn_measurement_device_type  'D8 Quest Eco Photon II CPAD'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            75116
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37

_refine_special_details          
;
;

_reflns_number_total             10023
_reflns_number_gt                8570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1723
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.224
_refine_ls_number_reflns         10023
_refine_ls_number_parameters     884
_refine_ls_number_restraints     169
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+22.2303P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 v2021.4-0 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'Mercury 2023.2.0 (Build 382240)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.7172(3) 0.0691(3) 0.61357(13) 0.0224(9) Uani d . . . 1.000000 . .
N N2A 0.7477(3) 0.0483(3) 0.57706(14) 0.0295(10) Uani d . . . 1.000000 . .
N N2B 0.5507(4) -0.1025(3) 0.65492(15) 0.0369(10) Uani d U . . 1.000000 . .
N N2C 0.2964(4) 0.5888(4) 0.58836(16) 0.0444(13) Uani d . . . 1.000000 . .
C C2A 0.7820(4) 0.0847(4) 0.68804(17) 0.0260(12) Uani d . . . 1.000000 . .
C C2B 0.4522(4) 0.0297(4) 0.56263(16) 0.0264(12) Uani d . . . 1.000000 . .
C C2C 0.1959(4) 0.3549(5) 0.60066(18) 0.0383(14) Uani d . . . 1.000000 . .
H H1B 0.192(5) 0.495(6) 0.7220(17) 0.09(3) Uiso d . . D 1.000000 . .
Cl Cl3 0.84099(16) 0.29388(16) 0.53562(6) 0.0642(5) Uani d . . . 1.000000 . .
O O3 0.5081(5) 0.4917(5) 0.6495(2) 0.101(2) Uani d . . . 1.000000 . .
N N3A 0.8468(4) 0.0309(3) 0.58780(15) 0.0337(11) Uani d . . . 1.000000 . .
N N3B 0.4932(4) -0.1690(4) 0.63276(16) 0.0419(10) Uani d U . . 1.000000 . .
N N3C 0.3443(4) 0.5354(5) 0.56340(16) 0.0472(14) Uani d . . . 1.000000 . .
C C3A 0.8482(5) 0.0817(4) 0.72634(18) 0.0371(14) Uani d . . . 1.000000 . .
H H3A 0.917890 0.064465 0.727302 0.045000 Uiso calc U . R 1.000000 . .
C C3B 0.3904(4) 0.0282(5) 0.52292(17) 0.0358(14) Uani d . . . 1.000000 . .
H H3B 0.355036 -0.029304 0.512394 0.043000 Uiso calc U . R 1.000000 . .
C C3C 0.2094(5) 0.2594(5) 0.5887(2) 0.0516(18) Uani d . . . 1.000000 . .
H H3C 0.257618 0.243159 0.570705 0.062000 Uiso calc U . R 1.000000 . .
Cl Cl4 0.7555(6) -0.2517(6) 0.6019(2) 0.0544(13) Uani d U P D 0.69(2) A 1
O O4 0.5541(4) 0.3982(4) 0.70987(17) 0.0726(16) Uani d . . . 1.000000 . .
N N4A 0.8831(3) 0.0407(3) 0.62947(15) 0.0320(11) Uani d . . . 1.000000 . .
N N4B 0.4457(4) -0.1396(3) 0.59449(15) 0.0379(10) Uani d U . . 1.000000 . .
N N4C 0.3192(4) 0.4421(5) 0.56180(15) 0.0463(14) Uani d . . . 1.000000 . .
C C4A 0.8104(5) 0.1046(5) 0.76373(19) 0.0445(16) Uani d . . . 1.000000 . .
H H4A 0.855088 0.103278 0.790486 0.053000 Uiso calc U . R 1.000000 . .
C C4B 0.3817(5) 0.1129(5) 0.49908(18) 0.0423(15) Uani d . . . 1.000000 . .
H H4B 0.340159 0.113392 0.471580 0.051000 Uiso calc U . R 1.000000 . .
C C4C 0.1513(6) 0.1893(6) 0.6036(3) 0.065(2) Uani d . . . 1.000000 . .
H H4C 0.160380 0.122988 0.596352 0.078000 Uiso calc U . R 1.000000 . .
O O5 0.4358(4) 0.5245(5) 0.7075(2) 0.089(2) Uani d . . . 1.000000 . .
N N5A 0.6817(3) 0.1071(3) 0.68676(13) 0.0257(10) Uani d . . . 1.000000 . .
N N5B 0.5029(3) 0.1115(3) 0.57757(13) 0.0244(9) Uani d . . . 1.000000 . .
N N5C 0.1264(3) 0.3789(3) 0.62512(14) 0.0322(11) Uani d . . . 1.000000 . .
C C5A 0.7088(5) 0.1292(4) 0.76234(17) 0.0366(14) Uani d . . . 1.000000 . .
H H5A 0.683054 0.145483 0.787733 0.044000 Uiso calc U . R 1.000000 . .
C C5B 0.4322(5) 0.1968(5) 0.51444(17) 0.0399(15) Uani d . . . 1.000000 . .
H H5B 0.424883 0.255245 0.498111 0.048000 Uiso calc U . R 1.000000 . .
C C5C 0.0791(5) 0.2129(4) 0.6291(2) 0.0492(17) Uani d . . . 1.000000 . .
H H5C 0.038389 0.164346 0.639455 0.059000 Uiso calc U . R 1.000000 . .
O O6 0.1393(16) 0.4659(16) 0.7755(6) 0.087(8) Uani d . P D 0.38(3) B 1
N N7A 0.3977(3) 0.1679(3) 0.66787(14) 0.0330(11) Uani d . . . 1.000000 . .
N N7B 0.6697(3) 0.3178(3) 0.63029(14) 0.0299(10) Uani d . . . 1.000000 . .
N N7C -0.0743(4) 0.4621(4) 0.69705(17) 0.0411(12) Uani d . . . 1.000000 . .
C C7A 0.5372(4) 0.1517(4) 0.71294(16) 0.0264(12) Uani d . . . 1.000000 . .
C C7B 0.5590(4) 0.2688(4) 0.57703(16) 0.0252(11) Uani d . . . 1.000000 . .
C C7C -0.0006(4) 0.3509(4) 0.66569(19) 0.0359(14) Uani d . . . 1.000000 . .
O O8 0.3036(19) 0.487(2) 0.7991(12) 0.139(12) Uani d . P D 0.38(3) B 1
N N6A 0.4950(3) 0.1469(3) 0.67067(13) 0.0258(10) Uani d . . . 1.000000 . .
N N6B 0.6122(3) 0.2433(3) 0.61581(13) 0.0238(9) Uani d . . . 1.000000 . .
N N6C -0.0062(4) 0.4476(3) 0.67175(16) 0.0347(11) Uani d . . . 1.000000 . .
C C6A 0.6462(4) 0.1292(4) 0.72305(16) 0.0271(12) Uani d . . . 1.000000 . .
C C6B 0.4939(4) 0.1937(4) 0.55421(16) 0.0262(12) Uani d . . . 1.000000 . .
C C6C 0.0693(4) 0.3104(4) 0.63865(19) 0.0365(14) Uani d . . . 1.000000 . .
O O7 0.190(2) 0.4626(18) 0.8445(5) 0.094(9) Uani d . P D 0.38(3) B 1
C C9A 0.2865(5) 0.2112(6) 0.7191(2) 0.065(2) Uani d . . . 1.000000 . .
H H9AA 0.296303 0.232350 0.749134 0.097000 Uiso calc U . R 1.000000 . .
H H9AB 0.240154 0.155093 0.715290 0.097000 Uiso calc U . R 1.000000 . .
H H9AC 0.256956 0.264760 0.700627 0.097000 Uiso calc U . R 1.000000 . .
C C9B 0.7010(5) 0.4792(4) 0.6036(2) 0.0500(17) Uani d . . . 1.000000 . .
H H9BA 0.650125 0.531058 0.596687 0.075000 Uiso calc U . R 1.000000 . .
H H9BB 0.749605 0.481514 0.583387 0.075000 Uiso calc U . R 1.000000 . .
H H9BC 0.737723 0.488444 0.632829 0.075000 Uiso calc U . R 1.000000 . .
C C9C -0.1833(5) 0.3604(5) 0.7331(2) 0.0523(18) Uani d . . . 1.000000 . .
H H9CA -0.149681 0.337575 0.761244 0.078000 Uiso calc U . R 1.000000 . .
H H9CB -0.233500 0.311885 0.720334 0.078000 Uiso calc U . R 1.000000 . .
H H9CC -0.218098 0.422382 0.736350 0.078000 Uiso calc U . R 1.000000 . .
O O10 0.7504(6) 0.2393(7) 0.5170(3) 0.135(3) Uani d . . . 1.000000 . .
N N9A 0.4694(4) 0.1748(4) 0.73666(15) 0.0387(12) Uani d . . . 1.000000 . .
N N9B 0.5809(4) 0.3581(3) 0.56660(15) 0.0327(11) Uani d . . . 1.000000 . .
Fe Fe1 0.59080(5) 0.10884(5) 0.63259(2) 0.02135(18) Uani d . . . 1.000000 . .
Cl Cl1 0.47294(12) 0.44747(11) 0.68392(5) 0.0420(4) Uani d . . . 1.000000 . .
O O1 0.2158(4) 0.5220(4) 0.69841(14) 0.0524(12) Uani d . . D 1.000000 . .
N N9C -0.0649(4) 0.3022(4) 0.68623(16) 0.0393(12) Uani d . . . 1.000000 . .
N N8A 0.3851(4) 0.1835(4) 0.70777(16) 0.0407(12) Uani d . . . 1.000000 . .
N N8B 0.6497(4) 0.3847(3) 0.60043(15) 0.0352(11) Uani d . . . 1.000000 . .
N N8C -0.1070(4) 0.3746(4) 0.70526(16) 0.0396(12) Uani d . . . 1.000000 . .
C C8A 0.9099(5) 0.0029(6) 0.5563(2) 0.0537(18) Uani d . . . 1.000000 . .
H H8AA 0.966679 0.049042 0.557208 0.081000 Uiso calc U . R 1.000000 . .
H H8AB 0.868492 0.003536 0.527591 0.081000 Uiso calc U . R 1.000000 . .
H H8AC 0.937168 -0.062846 0.562735 0.081000 Uiso calc U . R 1.000000 . .
C C8B 0.4841(6) -0.2679(5) 0.6492(2) 0.067(2) Uani d U . . 1.000000 . .
H H8BA 0.416735 -0.294549 0.637431 0.100000 Uiso calc U . R 1.000000 . .
H H8BB 0.491779 -0.265903 0.680582 0.100000 Uiso calc U . R 1.000000 . .
H H8BC 0.537506 -0.309335 0.640753 0.100000 Uiso calc U . R 1.000000 . .
C C8C 0.4194(6) 0.5782(7) 0.5393(2) 0.071(2) Uani d . . . 1.000000 . .
H H8CA 0.487488 0.551926 0.550273 0.107000 Uiso calc U . R 1.000000 . .
H H8CB 0.420214 0.649173 0.542812 0.107000 Uiso calc U . R 1.000000 . .
H H8CC 0.400680 0.561850 0.508897 0.107000 Uiso calc U . R 1.000000 . .
O O9 0.242(2) 0.3394(14) 0.8092(8) 0.107(10) Uani d . P D 0.38(3) B 1
N N1B 0.5399(3) -0.0251(3) 0.63022(14) 0.0285(9) Uani d U . . 1.000000 . .
N N1C 0.2369(4) 0.5283(4) 0.60449(15) 0.0376(12) Uani d . . . 1.000000 . .
C C1A 0.7999(4) 0.0640(4) 0.64475(17) 0.0266(12) Uani d . . . 1.000000 . .
C C1B 0.4760(4) -0.0488(4) 0.59408(17) 0.0289(10) Uani d U . . 1.000000 . .
C C1C 0.2516(4) 0.4388(5) 0.58829(17) 0.0347(14) Uani d . . . 1.000000 . .
H H1A 0.285(2) 0.505(6) 0.701(2) 0.10(3) Uiso d . . D 1.000000 . .
Fe Fe2 0.10874(6) 0.53189(6) 0.64298(2) 0.0312(2) Uani d . . . 1.000000 . .
Cl Cl2 0.2179(13) 0.4351(12) 0.8055(4) 0.064(4) Uani d . P D 0.38(3) B 1
O O2 0.3938(5) 0.3840(5) 0.6689(3) 0.115(3) Uani d . . . 1.000000 . .
N N10C 0.0092(4) 0.5567(4) 0.58350(18) 0.0520(15) Uani d . . . 1.000000 . .
C C10C -0.1023(7) 0.6082(7) 0.5129(3) 0.086(3) Uani d . . . 1.000000 . .
H H10A -0.101720 0.556184 0.491685 0.129000 Uiso calc U . R 1.000000 . .
H H10B -0.074645 0.668155 0.502340 0.129000 Uiso calc U . R 1.000000 . .
H H10C -0.172625 0.619772 0.517456 0.129000 Uiso calc U . R 1.000000 . .
O O11 0.9252(6) 0.2479(7) 0.5243(2) 0.125(3) Uani d . . . 1.000000 . .
N N11C 0.0697(4) 0.6744(4) 0.66021(16) 0.0436(13) Uani d . . . 1.000000 . .
C C11C -0.0402(5) 0.5797(5) 0.5528(2) 0.0499(17) Uani d . . . 1.000000 . .
O O12 0.8237(7) 0.3840(6) 0.5177(3) 0.148(3) Uani d . . . 1.000000 . .
C C12C -0.0011(7) 0.8363(5) 0.6829(3) 0.065(2) Uani d . . . 1.000000 . .
H H12A 0.031867 0.890535 0.670284 0.098000 Uiso calc U . R 1.000000 . .
H H12B 0.012369 0.841742 0.714182 0.098000 Uiso calc U . R 1.000000 . .
H H12C -0.075020 0.838489 0.672777 0.098000 Uiso calc U . R 1.000000 . .
O O13 0.8447(6) 0.2897(8) 0.5794(2) 0.155(4) Uani d . . . 1.000000 . .
C C14 0.1764(8) -0.1981(7) 0.5795(3) 0.089(3) Uani d . . . 1.000000 . .
H H14A 0.108243 -0.227381 0.572753 0.133000 Uiso calc U . R 1.000000 . .
H H14B 0.199137 -0.199330 0.610628 0.133000 Uiso calc U . R 1.000000 . .
H H14C 0.224534 -0.235269 0.565407 0.133000 Uiso calc U . R 1.000000 . .
O O15 0.7313(10) -0.1546(6) 0.6081(4) 0.102(5) Uani d . P D 0.69(2) A 1
C C13C 0.0392(5) 0.7454(5) 0.6702(2) 0.0422(15) Uani d . . . 1.000000 . .
O O14 0.8480(13) -0.2451(14) 0.5855(6) 0.170(7) Uani d . P D 0.69(2) A 1
C C15 0.1725(6) -0.0982(6) 0.5645(2) 0.0549(18) Uani d . . . 1.000000 . .
O O16 0.7690(17) -0.3015(12) 0.6404(4) 0.155(8) Uani d . P D 0.69(2) A 1
N N16 0.1699(6) -0.0216(5) 0.5516(2) 0.077(2) Uani d . . . 1.000000 . .
O O17 0.6806(14) -0.2954(11) 0.5720(5) 0.141(7) Uani d . P D 0.69(2) A 1
Cl Cl2A 0.1811(11) 0.3995(11) 0.7955(3) 0.083(3) Uani d . P D 0.62(3) B 2
O O6A 0.1033(19) 0.421(3) 0.7663(7) 0.32(2) Uani d . P D 0.62(3) B 2
O O8A 0.2673(18) 0.433(2) 0.7812(9) 0.201(13) Uani d . P D 0.62(3) B 2
O O9A 0.200(3) 0.3059(16) 0.8058(9) 0.252(16) Uani d . P D 0.62(3) B 2
O O7A 0.167(2) 0.440(2) 0.8338(7) 0.182(10) Uani d . P D 0.62(3) B 2
Cl Cl4A 0.7533(14) -0.2442(13) 0.6117(6) 0.059(3) Uani d U P D 0.31(2) A 2
O O15A 0.7493(19) -0.182(2) 0.6458(10) 0.136(13) Uani d . P D 0.31(2) A 2
O O14A 0.813(2) -0.190(2) 0.5863(10) 0.122(12) Uani d . P D 0.31(2) A 2
O O16A 0.8060(16) -0.3281(13) 0.6252(10) 0.074(9) Uani d . P D 0.31(2) A 2
O O17A 0.6560(14) -0.265(2) 0.5884(9) 0.083(9) Uani d . P D 0.31(2) A 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A N2A . 1.316(6) ?
N1A C1A . 1.350(6) ?
N1A Fe1 . 1.950(4) ?
N2A N3A . 1.323(6) ?
N2B N1B . 1.312(6) ?
N2B N3B . 1.314(6) ?
N2C N1C . 1.304(7) ?
N2C N3C . 1.314(7) ?
C2A N5A . 1.359(7) ?
C2A C3A . 1.375(7) ?
C2A C1A . 1.455(7) ?
C2B N5B . 1.352(7) ?
C2B C3B . 1.383(7) ?
C2B C1B . 1.465(7) ?
C2C N5C . 1.338(7) ?
C2C C3C . 1.383(9) ?
C2C C1C . 1.456(9) ?
Cl3 O12 . 1.363(8) ?
Cl3 O13 . 1.378(7) ?
Cl3 O11 . 1.380(7) ?
Cl3 O10 . 1.455(8) ?
O3 Cl1 . 1.393(6) ?
N3A N4A . 1.333(6) ?
N3A C8A . 1.456(7) ?
N3B N4B . 1.332(6) ?
N3B C8B . 1.466(8) ?
N3C N4C . 1.321(8) ?
N3C C8C . 1.471(9) ?
C3A C4A . 1.393(9) ?
C3A H3A . 0.950000 ?
C3B C4B . 1.379(9) ?
C3B H3B . 0.950000 ?
C3C C4C . 1.363(11) ?
C3C H3C . 0.950000 ?
Cl4 O16 . 1.382(10) ?
Cl4 O15 . 1.391(11) ?
Cl4 O17 . 1.391(10) ?
Cl4 O14 . 1.413(13) ?
O4 Cl1 . 1.413(5) ?
N4A C1A . 1.315(7) ?
N4B C1B . 1.310(7) ?
N4C C1C . 1.324(7) ?
C4A C5A . 1.382(9) ?
C4A H4A . 0.950000 ?
C4B C5B . 1.379(9) ?
C4B H4B . 0.950000 ?
C4C C5C . 1.387(10) ?
C4C H4C . 0.950000 ?
O5 Cl1 . 1.427(6) ?
N5A C6A . 1.345(7) ?
N5A Fe1 . 1.926(4) ?
N5B C6B . 1.343(7) ?
N5B Fe1 . 1.929(4) ?
N5C C6C . 1.321(7) ?
N5C Fe2 . 2.196(5) ?
C5A C6A . 1.377(7) ?
C5A H5A . 0.950000 ?
C5B C6B . 1.384(7) ?
C5B H5B . 0.950000 ?
C5C C6C . 1.382(8) ?
C5C H5C . 0.950000 ?
O6 Cl2 . 1.356(15) ?
N7A N6A . 1.310(6) ?
N7A N8A . 1.318(6) ?
N7B N6B . 1.312(6) ?
N7B N8B . 1.312(6) ?
N7C N6C . 1.317(6) ?
N7C N8C . 1.317(7) ?
C7A N9A . 1.301(7) ?
C7A N6A . 1.364(6) ?
C7A C6A . 1.460(7) ?
C7B N9B . 1.314(7) ?
C7B N6B . 1.357(6) ?
C7B C6B . 1.457(7) ?
C7C N9C . 1.333(7) ?
C7C N6C . 1.344(7) ?
C7C C6C . 1.470(8) ?
O8 Cl2 . 1.380(19) ?
N6A Fe1 . 1.960(4) ?
N6B Fe1 . 1.953(4) ?
N6C Fe2 . 2.223(5) ?
O7 Cl2 . 1.396(15) ?
C9A N8A . 1.462(8) ?
C9A H9AA . 0.980000 ?
C9A H9AB . 0.980000 ?
C9A H9AC . 0.980000 ?
C9B N8B . 1.459(7) ?
C9B H9BA . 0.980000 ?
C9B H9BB . 0.980000 ?
C9B H9BC . 0.980000 ?
C9C N8C . 1.460(8) ?
C9C H9CA . 0.980000 ?
C9C H9CB . 0.980000 ?
C9C H9CC . 0.980000 ?
N9A N8A . 1.328(7) ?
N9B N8B . 1.338(6) ?
Fe1 N1B . 1.954(4) ?
Cl1 O2 . 1.386(6) ?
O1 Fe2 . 2.071(4) ?
O1 H1B . 0.94(2) ?
O1 H1A . 0.93(2) ?
N9C N8C . 1.330(7) ?
C8A H8AA . 0.980000 ?
C8A H8AB . 0.980000 ?
C8A H8AC . 0.980000 ?
C8B H8BA . 0.980000 ?
C8B H8BB . 0.980000 ?
C8B H8BC . 0.980000 ?
C8C H8CA . 0.980000 ?
C8C H8CB . 0.980000 ?
C8C H8CC . 0.980000 ?
O9 Cl2 . 1.350(16) ?
N1B C1B . 1.347(7) ?
N1C C1C . 1.358(8) ?
N1C Fe2 . 2.248(5) ?
Fe2 N11C . 2.116(6) ?
Fe2 N10C . 2.141(6) ?
N10C C11C . 1.124(8) ?
C10C C11C . 1.444(10) ?
C10C H10A . 0.980000 ?
C10C H10B . 0.980000 ?
C10C H10C . 0.980000 ?
N11C C13C . 1.120(8) ?
C12C C13C . 1.440(9) ?
C12C H12A . 0.980000 ?
C12C H12B . 0.980000 ?
C12C H12C . 0.980000 ?
C14 C15 . 1.448(12) ?
C14 H14A . 0.980000 ?
C14 H14B . 0.980000 ?
C14 H14C . 0.980000 ?
C15 N16 . 1.126(9) ?
Cl2A O6A . 1.300(14) ?
Cl2A O9A . 1.337(16) ?
Cl2A O7A . 1.376(14) ?
Cl2A O8A . 1.376(16) ?
Cl4A O16A . 1.377(16) ?
Cl4A O15A . 1.383(17) ?
Cl4A O17A . 1.406(16) ?
Cl4A O14A . 1.424(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2A N1A C1A . . 107.5(4) ?
N2A N1A Fe1 . . 137.3(3) ?
C1A N1A Fe1 . . 115.1(3) ?
N1A N2A N3A . . 104.4(4) ?
N1B N2B N3B . . 104.3(4) ?
N1C N2C N3C . . 105.3(5) ?
N5A C2A C3A . . 120.8(5) ?
N5A C2A C1A . . 109.0(4) ?
C3A C2A C1A . . 130.1(5) ?
N5B C2B C3B . . 121.1(5) ?
N5B C2B C1B . . 109.5(4) ?
C3B C2B C1B . . 129.4(5) ?
N5C C2C C3C . . 121.6(6) ?
N5C C2C C1C . . 112.9(5) ?
C3C C2C C1C . . 125.5(6) ?
O12 Cl3 O13 . . 115.5(6) ?
O12 Cl3 O11 . . 113.3(6) ?
O13 Cl3 O11 . . 110.2(5) ?
O12 Cl3 O10 . . 103.1(6) ?
O13 Cl3 O10 . . 106.0(6) ?
O11 Cl3 O10 . . 108.0(5) ?
N2A N3A N4A . . 114.7(4) ?
N2A N3A C8A . . 122.0(5) ?
N4A N3A C8A . . 123.3(5) ?
N2B N3B N4B . . 114.9(5) ?
N2B N3B C8B . . 121.8(5) ?
N4B N3B C8B . . 123.3(5) ?
N2C N3C N4C . . 114.7(5) ?
N2C N3C C8C . . 121.6(6) ?
N4C N3C C8C . . 123.7(6) ?
C2A C3A C4A . . 118.4(6) ?
C2A C3A H3A . . 120.800000 ?
C4A C3A H3A . . 120.800000 ?
C4B C3B C2B . . 117.9(5) ?
C4B C3B H3B . . 121.000000 ?
C2B C3B H3B . . 121.000000 ?
C4C C3C C2C . . 117.9(6) ?
C4C C3C H3C . . 121.100000 ?
C2C C3C H3C . . 121.100000 ?
O16 Cl4 O15 . . 110.4(11) ?
O16 Cl4 O17 . . 111.2(9) ?
O15 Cl4 O17 . . 110.7(9) ?
O16 Cl4 O14 . . 111.2(12) ?
O15 Cl4 O14 . . 102.9(9) ?
O17 Cl4 O14 . . 110.0(11) ?
C1A N4A N3A . . 101.5(4) ?
C1B N4B N3B . . 101.3(4) ?
N3C N4C C1C . . 101.7(5) ?
C5A C4A C3A . . 120.8(5) ?
C5A C4A H4A . . 119.600000 ?
C3A C4A H4A . . 119.600000 ?
C3B C4B C5B . . 121.2(5) ?
C3B C4B H4B . . 119.400000 ?
C5B C4B H4B . . 119.400000 ?
C3C C4C C5C . . 121.2(7) ?
C3C C4C H4C . . 119.400000 ?
C5C C4C H4C . . 119.400000 ?
C6A N5A C2A . . 120.2(4) ?
C6A N5A Fe1 . . 120.1(4) ?
C2A N5A Fe1 . . 119.7(3) ?
C6B N5B C2B . . 120.7(4) ?
C6B N5B Fe1 . . 119.9(3) ?
C2B N5B Fe1 . . 119.4(3) ?
C6C N5C C2C . . 119.9(5) ?
C6C N5C Fe2 . . 120.3(4) ?
C2C N5C Fe2 . . 119.8(4) ?
C6A C5A C4A . . 118.0(5) ?
C6A C5A H5A . . 121.000000 ?
C4A C5A H5A . . 121.000000 ?
C4B C5B C6B . . 118.4(5) ?
C4B C5B H5B . . 120.800000 ?
C6B C5B H5B . . 120.800000 ?
C6C C5C C4C . . 116.9(7) ?
C6C C5C H5C . . 121.500000 ?
C4C C5C H5C . . 121.500000 ?
N6A N7A N8A . . 104.4(4) ?
N6B N7B N8B . . 104.9(4) ?
N6C N7C N8C . . 105.2(5) ?
N9A C7A N6A . . 111.5(5) ?
N9A C7A C6A . . 132.6(5) ?
N6A C7A C6A . . 115.9(4) ?
N9B C7B N6B . . 111.3(5) ?
N9B C7B C6B . . 132.3(5) ?
N6B C7B C6B . . 116.3(4) ?
N9C C7C N6C . . 111.8(5) ?
N9C C7C C6C . . 127.6(6) ?
N6C C7C C6C . . 120.7(5) ?
N7A N6A C7A . . 107.2(4) ?
N7A N6A Fe1 . . 138.4(4) ?
C7A N6A Fe1 . . 114.4(3) ?
N7B N6B C7B . . 107.5(4) ?
N7B N6B Fe1 . . 138.0(3) ?
C7B N6B Fe1 . . 114.3(3) ?
N7C N6C C7C . . 107.2(5) ?
N7C N6C Fe2 . . 139.0(4) ?
C7C N6C Fe2 . . 113.4(4) ?
N5A C6A C5A . . 121.7(5) ?
N5A C6A C7A . . 109.5(4) ?
C5A C6A C7A . . 128.8(5) ?
N5B C6B C5B . . 120.8(5) ?
N5B C6B C7B . . 109.2(4) ?
C5B C6B C7B . . 130.0(5) ?
N5C C6C C5C . . 122.4(6) ?
N5C C6C C7C . . 111.7(5) ?
C5C C6C C7C . . 125.8(6) ?
N8A C9A H9AA . . 109.500000 ?
N8A C9A H9AB . . 109.500000 ?
H9AA C9A H9AB . . 109.500000 ?
N8A C9A H9AC . . 109.500000 ?
H9AA C9A H9AC . . 109.500000 ?
H9AB C9A H9AC . . 109.500000 ?
N8B C9B H9BA . . 109.500000 ?
N8B C9B H9BB . . 109.500000 ?
H9BA C9B H9BB . . 109.500000 ?
N8B C9B H9BC . . 109.500000 ?
H9BA C9B H9BC . . 109.500000 ?
H9BB C9B H9BC . . 109.500000 ?
N8C C9C H9CA . . 109.500000 ?
N8C C9C H9CB . . 109.500000 ?
H9CA C9C H9CB . . 109.500000 ?
N8C C9C H9CC . . 109.500000 ?
H9CA C9C H9CC . . 109.500000 ?
H9CB C9C H9CC . . 109.500000 ?
C7A N9A N8A . . 102.0(4) ?
C7B N9B N8B . . 101.7(4) ?
N5A Fe1 N5B . . 178.45(19) ?
N5A Fe1 N1A . . 80.05(18) ?
N5B Fe1 N1A . . 98.61(17) ?
N5A Fe1 N6B . . 98.98(18) ?
N5B Fe1 N6B . . 80.22(18) ?
N1A Fe1 N6B . . 90.54(17) ?
N5A Fe1 N1B . . 100.58(18) ?
N5B Fe1 N1B . . 80.20(18) ?
N1A Fe1 N1B . . 91.97(18) ?
N6B Fe1 N1B . . 160.42(18) ?
N5A Fe1 N6A . . 80.23(18) ?
N5B Fe1 N6A . . 101.12(18) ?
N1A Fe1 N6A . . 160.27(17) ?
N6B Fe1 N6A . . 93.06(18) ?
N1B Fe1 N6A . . 91.10(18) ?
O2 Cl1 O3 . . 109.7(5) ?
O2 Cl1 O4 . . 111.1(4) ?
O3 Cl1 O4 . . 110.0(4) ?
O2 Cl1 O5 . . 109.7(4) ?
O3 Cl1 O5 . . 106.0(4) ?
O4 Cl1 O5 . . 110.2(4) ?
Fe2 O1 H1B . . 115.(5) ?
Fe2 O1 H1A . . 127.(5) ?
H1B O1 H1A . . 107.(2) ?
N8C N9C C7C . . 101.3(5) ?
N7A N8A N9A . . 114.8(5) ?
N7A N8A C9A . . 122.5(5) ?
N9A N8A C9A . . 122.7(5) ?
N7B N8B N9B . . 114.6(4) ?
N7B N8B C9B . . 122.3(5) ?
N9B N8B C9B . . 123.1(5) ?
N7C N8C N9C . . 114.5(5) ?
N7C N8C C9C . . 121.6(5) ?
N9C N8C C9C . . 123.9(5) ?
N3A C8A H8AA . . 109.500000 ?
N3A C8A H8AB . . 109.500000 ?
H8AA C8A H8AB . . 109.500000 ?
N3A C8A H8AC . . 109.500000 ?
H8AA C8A H8AC . . 109.500000 ?
H8AB C8A H8AC . . 109.500000 ?
N3B C8B H8BA . . 109.500000 ?
N3B C8B H8BB . . 109.500000 ?
H8BA C8B H8BB . . 109.500000 ?
N3B C8B H8BC . . 109.500000 ?
H8BA C8B H8BC . . 109.500000 ?
H8BB C8B H8BC . . 109.500000 ?
N3C C8C H8CA . . 109.500000 ?
N3C C8C H8CB . . 109.500000 ?
H8CA C8C H8CB . . 109.500000 ?
N3C C8C H8CC . . 109.500000 ?
H8CA C8C H8CC . . 109.500000 ?
H8CB C8C H8CC . . 109.500000 ?
N2B N1B C1B . . 107.6(4) ?
N2B N1B Fe1 . . 137.3(4) ?
C1B N1B Fe1 . . 115.1(3) ?
N2C N1C C1C . . 107.1(5) ?
N2C N1C Fe2 . . 139.3(4) ?
C1C N1C Fe2 . . 113.1(4) ?
N4A C1A N1A . . 111.9(5) ?
N4A C1A C2A . . 132.0(5) ?
N1A C1A C2A . . 116.0(4) ?
N4B C1B N1B . . 111.8(5) ?
N4B C1B C2B . . 132.4(5) ?
N1B C1B C2B . . 115.8(5) ?
N4C C1C N1C . . 111.2(6) ?
N4C C1C C2C . . 128.6(6) ?
N1C C1C C2C . . 120.2(5) ?
O1 Fe2 N11C . . 90.3(2) ?
O1 Fe2 N10C . . 172.9(2) ?
N11C Fe2 N10C . . 86.4(2) ?
O1 Fe2 N5C . . 93.91(19) ?
N11C Fe2 N5C . . 171.9(2) ?
N10C Fe2 N5C . . 90.1(2) ?
O1 Fe2 N6C . . 92.29(19) ?
N11C Fe2 N6C . . 99.28(19) ?
N10C Fe2 N6C . . 94.4(2) ?
N5C Fe2 N6C . . 73.60(17) ?
O1 Fe2 N1C . . 89.04(18) ?
N11C Fe2 N1C . . 113.5(2) ?
N10C Fe2 N1C . . 86.5(2) ?
N5C Fe2 N1C . . 73.62(18) ?
N6C Fe2 N1C . . 147.21(18) ?
O9 Cl2 O6 . . 120.3(16) ?
O9 Cl2 O8 . . 109.0(16) ?
O6 Cl2 O8 . . 107.2(15) ?
O9 Cl2 O7 . . 106.0(13) ?
O6 Cl2 O7 . . 104.4(11) ?
O8 Cl2 O7 . . 109.4(19) ?
C11C N10C Fe2 . . 172.8(6) ?
C11C C10C H10A . . 109.500000 ?
C11C C10C H10B . . 109.500000 ?
H10A C10C H10B . . 109.500000 ?
C11C C10C H10C . . 109.500000 ?
H10A C10C H10C . . 109.500000 ?
H10B C10C H10C . . 109.500000 ?
C13C N11C Fe2 . . 172.4(6) ?
N10C C11C C10C . . 178.8(9) ?
C13C C12C H12A . . 109.500000 ?
C13C C12C H12B . . 109.500000 ?
H12A C12C H12B . . 109.500000 ?
C13C C12C H12C . . 109.500000 ?
H12A C12C H12C . . 109.500000 ?
H12B C12C H12C . . 109.500000 ?
C15 C14 H14A . . 109.500000 ?
C15 C14 H14B . . 109.500000 ?
H14A C14 H14B . . 109.500000 ?
C15 C14 H14C . . 109.500000 ?
H14A C14 H14C . . 109.500000 ?
H14B C14 H14C . . 109.500000 ?
N11C C13C C12C . . 179.3(9) ?
N16 C15 C14 . . 177.8(8) ?
O6A Cl2A O9A . . 119.(2) ?
O6A Cl2A O7A . . 108.9(15) ?
O9A Cl2A O7A . . 102.9(13) ?
O6A Cl2A O8A . . 107.2(14) ?
O9A Cl2A O8A . . 105.8(14) ?
O7A Cl2A O8A . . 113.2(16) ?
O16A Cl4A O15A . . 110.9(19) ?
O16A Cl4A O17A . . 111.6(16) ?
O15A Cl4A O17A . . 112.6(17) ?
O16A Cl4A O14A . . 107.9(18) ?
O15A Cl4A O14A . . 102.5(19) ?
O17A Cl4A O14A . . 110.9(18) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1A N1A N2A N3A . . . . 0.4(5) ?
Fe1 N1A N2A N3A . . . . 177.2(4) ?
N1A N2A N3A N4A . . . . -0.9(6) ?
N1A N2A N3A C8A . . . . 178.7(5) ?
N1B N2B N3B N4B . . . . 0.6(7) ?
N1B N2B N3B C8B . . . . 179.9(6) ?
N1C N2C N3C N4C . . . . 0.4(7) ?
N1C N2C N3C C8C . . . . -179.8(6) ?
N5A C2A C3A C4A . . . . -1.6(8) ?
C1A C2A C3A C4A . . . . -179.5(6) ?
N5B C2B C3B C4B . . . . -0.2(8) ?
C1B C2B C3B C4B . . . . -179.3(6) ?
N5C C2C C3C C4C . . . . -1.7(10) ?
C1C C2C C3C C4C . . . . 179.3(6) ?
N2A N3A N4A C1A . . . . 1.0(6) ?
C8A N3A N4A C1A . . . . -178.7(5) ?
N2B N3B N4B C1B . . . . -0.9(7) ?
C8B N3B N4B C1B . . . . 179.8(6) ?
N2C N3C N4C C1C . . . . -0.7(6) ?
C8C N3C N4C C1C . . . . 179.5(6) ?
C2A C3A C4A C5A . . . . 0.3(9) ?
C2B C3B C4B C5B . . . . -0.6(9) ?
C2C C3C C4C C5C . . . . 1.5(11) ?
C3A C2A N5A C6A . . . . 1.8(7) ?
C1A C2A N5A C6A . . . . -179.9(4) ?
C3A C2A N5A Fe1 . . . . -179.2(4) ?
C1A C2A N5A Fe1 . . . . -0.8(5) ?
C3B C2B N5B C6B . . . . 0.4(8) ?
C1B C2B N5B C6B . . . . 179.6(4) ?
C3B C2B N5B Fe1 . . . . -178.5(4) ?
C1B C2B N5B Fe1 . . . . 0.8(6) ?
C3C C2C N5C C6C . . . . 0.5(8) ?
C1C C2C N5C C6C . . . . 179.6(5) ?
C3C C2C N5C Fe2 . . . . 180.0(5) ?
C1C C2C N5C Fe2 . . . . -0.9(6) ?
C3A C4A C5A C6A . . . . 0.7(9) ?
C3B C4B C5B C6B . . . . 1.2(9) ?
C3C C4C C5C C6C . . . . -0.1(11) ?
N8A N7A N6A C7A . . . . -0.5(6) ?
N8A N7A N6A Fe1 . . . . 177.5(4) ?
N9A C7A N6A N7A . . . . 0.2(6) ?
C6A C7A N6A N7A . . . . 179.3(4) ?
N9A C7A N6A Fe1 . . . . -178.4(4) ?
C6A C7A N6A Fe1 . . . . 0.8(6) ?
N8B N7B N6B C7B . . . . 0.1(5) ?
N8B N7B N6B Fe1 . . . . 174.9(4) ?
N9B C7B N6B N7B . . . . -0.4(6) ?
C6B C7B N6B N7B . . . . 176.9(4) ?
N9B C7B N6B Fe1 . . . . -176.5(4) ?
C6B C7B N6B Fe1 . . . . 0.7(6) ?
N8C N7C N6C C7C . . . . 0.0(6) ?
N8C N7C N6C Fe2 . . . . -171.9(4) ?
N9C C7C N6C N7C . . . . 0.8(7) ?
C6C C7C N6C N7C . . . . 180.0(5) ?
N9C C7C N6C Fe2 . . . . 175.0(4) ?
C6C C7C N6C Fe2 . . . . -5.8(7) ?
C2A N5A C6A C5A . . . . -0.7(8) ?
Fe1 N5A C6A C5A . . . . -179.7(4) ?
C2A N5A C6A C7A . . . . 179.2(4) ?
Fe1 N5A C6A C7A . . . . 0.1(6) ?
C4A C5A C6A N5A . . . . -0.5(8) ?
C4A C5A C6A C7A . . . . 179.6(5) ?
N9A C7A C6A N5A . . . . 178.3(6) ?
N6A C7A C6A N5A . . . . -0.6(6) ?
N9A C7A C6A C5A . . . . -1.8(10) ?
N6A C7A C6A C5A . . . . 179.3(5) ?
C2B N5B C6B C5B . . . . 0.3(8) ?
Fe1 N5B C6B C5B . . . . 179.2(4) ?
C2B N5B C6B C7B . . . . -177.9(4) ?
Fe1 N5B C6B C7B . . . . 1.0(6) ?
C4B C5B C6B N5B . . . . -1.1(9) ?
C4B C5B C6B C7B . . . . 176.7(6) ?
N9B C7B C6B N5B . . . . 175.5(5) ?
N6B C7B C6B N5B . . . . -1.0(6) ?
N9B C7B C6B C5B . . . . -2.5(10) ?
N6B C7B C6B C5B . . . . -179.0(5) ?
C2C N5C C6C C5C . . . . 1.0(9) ?
Fe2 N5C C6C C5C . . . . -178.5(5) ?
C2C N5C C6C C7C . . . . 178.8(5) ?
Fe2 N5C C6C C7C . . . . -0.7(6) ?
C4C C5C C6C N5C . . . . -1.2(10) ?
C4C C5C C6C C7C . . . . -178.7(6) ?
N9C C7C C6C N5C . . . . -176.5(6) ?
N6C C7C C6C N5C . . . . 4.4(8) ?
N9C C7C C6C C5C . . . . 1.3(10) ?
N6C C7C C6C C5C . . . . -177.8(6) ?
N6A C7A N9A N8A . . . . 0.2(6) ?
C6A C7A N9A N8A . . . . -178.7(6) ?
N6B C7B N9B N8B . . . . 0.5(6) ?
C6B C7B N9B N8B . . . . -176.2(6) ?
N6C C7C N9C N8C . . . . -1.2(6) ?
C6C C7C N9C N8C . . . . 179.7(6) ?
N6A N7A N8A N9A . . . . 0.7(7) ?
N6A N7A N8A C9A . . . . 178.9(6) ?
C7A N9A N8A N7A . . . . -0.6(7) ?
C7A N9A N8A C9A . . . . -178.8(6) ?
N6B N7B N8B N9B . . . . 0.2(6) ?
N6B N7B N8B C9B . . . . -178.1(5) ?
C7B N9B N8B N7B . . . . -0.4(6) ?
C7B N9B N8B C9B . . . . 177.9(5) ?
N6C N7C N8C N9C . . . . -0.8(6) ?
N6C N7C N8C C9C . . . . 179.3(5) ?
C7C N9C N8C N7C . . . . 1.2(6) ?
C7C N9C N8C C9C . . . . -178.9(6) ?
N3B N2B N1B C1B . . . . 0.0(6) ?
N3B N2B N1B Fe1 . . . . -180.0(4) ?
N3C N2C N1C C1C . . . . 0.1(6) ?
N3C N2C N1C Fe2 . . . . -170.2(4) ?
N3A N4A C1A N1A . . . . -0.7(6) ?
N3A N4A C1A C2A . . . . 179.4(6) ?
N2A N1A C1A N4A . . . . 0.2(6) ?
Fe1 N1A C1A N4A . . . . -177.4(3) ?
N2A N1A C1A C2A . . . . -179.9(4) ?
Fe1 N1A C1A C2A . . . . 2.5(6) ?
N5A C2A C1A N4A . . . . 178.8(5) ?
C3A C2A C1A N4A . . . . -3.0(10) ?
N5A C2A C1A N1A . . . . -1.1(6) ?
C3A C2A C1A N1A . . . . 177.0(5) ?
N3B N4B C1B N1B . . . . 0.9(6) ?
N3B N4B C1B C2B . . . . -178.1(6) ?
N2B N1B C1B N4B . . . . -0.6(7) ?
Fe1 N1B C1B N4B . . . . 179.4(4) ?
N2B N1B C1B C2B . . . . 178.6(5) ?
Fe1 N1B C1B C2B . . . . -1.5(6) ?
N5B C2B C1B N4B . . . . 179.4(6) ?
C3B C2B C1B N4B . . . . -1.4(10) ?
N5B C2B C1B N1B . . . . 0.5(7) ?
C3B C2B C1B N1B . . . . 179.7(5) ?
N3C N4C C1C N1C . . . . 0.8(6) ?
N3C N4C C1C C2C . . . . -179.4(6) ?
N2C N1C C1C N4C . . . . -0.5(6) ?
Fe2 N1C C1C N4C . . . . 172.6(4) ?
N2C N1C C1C C2C . . . . 179.6(5) ?
Fe2 N1C C1C C2C . . . . -7.3(6) ?
N5C C2C C1C N4C . . . . -174.2(5) ?
C3C C2C C1C N4C . . . . 4.8(10) ?
N5C C2C C1C N1C . . . . 5.6(8) ?
C3C C2C C1C N1C . . . . -175.3(6) ?

