# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_rb16_ligand_a7
_database_code_depnum_ccdc_archive 'CCDC 1885384'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2018-12-16 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 N6'
_chemical_formula_sum            'C12 H20 N6'
_chemical_formula_weight         248.34

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9659(12)
_cell_length_b                   10.0866(13)
_cell_length_c                   8.5204(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.881(15)
_cell_angle_gamma                90
_cell_volume                     684.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    290(1)
_cell_measurement_reflns_used    1612
_cell_measurement_theta_min      3.4383
_cell_measurement_theta_max      34.6673

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
Xcalibur diffractometer (Oxford Diffraction) with Sapphire3 detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0328
_diffrn_reflns_number            5415
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.995
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1399
_reflns_number_gt                1148
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1266P)²+0.3660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1399
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2661
_refine_ls_wR_factor_gt          0.2590
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_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
N1 N 0.6655(3) 0.2992(2) 0.1870(3) 0.0642(8) Uani 1 1 d . . . . .
N2 N 0.6662(4) 0.4322(3) 0.1855(4) 0.0775(9) Uani 1 1 d . . . . .
N3 N 0.8030(4) 0.4697(3) 0.1138(4) 0.0730(9) Uani 1 1 d . . . . .
C1 C 0.8300(4) 0.1049(3) 0.0979(4) 0.0661(9) Uani 1 1 d . . . . .
H1A H 0.734832 0.065116 0.041772 0.079 Uiso 1 1 calc R U . . .
H1B H 0.838241 0.065000 0.201409 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9880(4) 0.0737(3) 0.0115(4) 0.0617(8) Uani 1 1 d . . . . .
H2A H 1.084222 0.109166 0.070324 0.074 Uiso 1 1 calc R U . . .
H2B H 0.982622 0.116982 -0.090209 0.074 Uiso 1 1 calc R U . . .
C4 C 0.8836(4) 0.3595(3) 0.0696(4) 0.0621(8) Uani 1 1 d . . . . .
H4 H 0.983171 0.358569 0.015654 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7990(4) 0.2491(3) 0.1150(3) 0.0563(8) Uani 1 1 d . . . . .
C6A C 0.536(4) 0.249(3) 0.287(3) 0.066(5) Uani 0.32(3) 1 d . . P A 1
H6A1 H 0.532928 0.301245 0.382872 0.080 Uiso 0.32(3) 1 calc R U P A 1
H6A2 H 0.559636 0.157713 0.316038 0.080 Uiso 0.32(3) 1 calc R U P A 1
C7A C 0.371(3) 0.257(3) 0.201(3) 0.085(7) Uani 0.32(3) 1 d . . P A 1
H7A1 H 0.343553 0.348586 0.181964 0.127 Uiso 0.32(3) 1 calc R U P A 1
H7A2 H 0.286246 0.217258 0.262756 0.127 Uiso 0.32(3) 1 calc R U P A 1
H7A3 H 0.377849 0.211337 0.102850 0.127 Uiso 0.32(3) 1 calc R U P A 1
C6B C 0.526(2) 0.2156(14) 0.2454(19) 0.074(3) Uani 0.68(3) 1 d . . P A 2
H6B1 H 0.503222 0.143723 0.172076 0.089 Uiso 0.68(3) 1 calc R U P A 2
H6B2 H 0.559529 0.177073 0.345781 0.089 Uiso 0.68(3) 1 calc R U P A 2
C7B C 0.3719(17) 0.2928(12) 0.264(2) 0.109(5) Uani 0.68(3) 1 d . . P A 2
H7B1 H 0.389658 0.357318 0.345361 0.163 Uiso 0.68(3) 1 calc R U P A 2
H7B2 H 0.281986 0.234607 0.290795 0.163 Uiso 0.68(3) 1 calc R U P A 2
H7B3 H 0.343094 0.337159 0.166760 0.163 Uiso 0.68(3) 1 calc R U P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.342(4) . ?
N1 C5 1.344(4) . ?
N1 C6A 1.45(3) . ?
N1 C6B 1.495(15) . ?
N2 N3 1.322(4) . ?
N3 C4 1.344(4) . ?
C1 C5 1.484(4) . ?
C1 C2 1.511(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C2 1.513(5) 3_755 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.363(4) . ?
C4 H4 0.9300 . ?
C6A C7A 1.48(4) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C6B C7B 1.46(2) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?

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 N1 C5 111.6(2) . . ?
N2 N1 C6A 110.9(11) . . ?
C5 N1 C6A 136.6(12) . . ?
N2 N1 C6B 124.8(6) . . ?
C5 N1 C6B 123.4(6) . . ?
N3 N2 N1 107.1(2) . . ?
N2 N3 C4 107.6(3) . . ?
C5 C1 C2 113.3(3) . . ?
C5 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C5 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C2 112.2(3) . 3_755 ?
C1 C2 H2A 109.2 . . ?
C2 C2 H2A 109.2 3_755 . ?
C1 C2 H2B 109.2 . . ?
C2 C2 H2B 109.2 3_755 . ?
H2A C2 H2B 107.9 . . ?
N3 C4 C5 110.5(3) . . ?
N3 C4 H4 124.7 . . ?
C5 C4 H4 124.7 . . ?
N1 C5 C4 103.2(3) . . ?
N1 C5 C1 123.4(3) . . ?
C4 C5 C1 133.4(3) . . ?
N1 C6A C7A 109(2) . . ?
N1 C6A H6A1 109.9 . . ?
C7A C6A H6A1 109.9 . . ?
N1 C6A H6A2 109.9 . . ?
C7A C6A H6A2 109.9 . . ?
H6A1 C6A H6A2 108.3 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C7B C6B N1 111.8(11) . . ?
C7B C6B H6B1 109.3 . . ?
N1 C6B H6B1 109.3 . . ?
C7B C6B H6B2 109.3 . . ?
N1 C6B H6B2 109.3 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 N3 -0.9(4) . . . . ?
C6A N1 N2 N3 170.0(13) . . . . ?
C6B N1 N2 N3 -174.7(8) . . . . ?
N1 N2 N3 C4 1.0(4) . . . . ?
C5 C1 C2 C2 -177.1(3) . . . 3_755 ?
N2 N3 C4 C5 -0.7(4) . . . . ?
N2 N1 C5 C4 0.4(3) . . . . ?
C6A N1 C5 C4 -167.1(17) . . . . ?
C6B N1 C5 C4 174.4(8) . . . . ?
N2 N1 C5 C1 -179.5(3) . . . . ?
C6A N1 C5 C1 12.9(18) . . . . ?
C6B N1 C5 C1 -5.6(9) . . . . ?
N3 C4 C5 N1 0.2(4) . . . . ?
N3 C4 C5 C1 -179.9(3) . . . . ?
C2 C1 C5 N1 179.6(3) . . . . ?
C2 C1 C5 C4 -0.3(5) . . . . ?
N2 N1 C6A C7A 79(3) . . . . ?
C5 N1 C6A C7A -114(2) . . . . ?
N2 N1 C6B C7B 14.6(19) . . . . ?
C5 N1 C6B C7B -158.6(12) . . . . ?

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_rb19_55_15_200k
_database_code_depnum_ccdc_archive 'CCDC 1953185'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.6332(5)
_cell_length_b                   12.6307(5)
_cell_length_c                   20.0943(8)
_cell_angle_alpha                76.144(4)
_cell_angle_beta                 75.831(4)
_cell_angle_gamma                83.005(3)
_cell_volume                     3011.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    7800
_cell_measurement_theta_min      3.5570
_cell_measurement_theta_max      73.2090

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.321
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            20643
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.612
_diffrn_reflns_theta_max         73.408
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11737
_reflns_number_gt                8645
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11737
_refine_ls_number_parameters     788
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1165
_refine_ls_wR_factor_ref         0.3295
_refine_ls_wR_factor_gt          0.3002
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.001
_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 1.20249(5) 0.20628(5) 0.24419(3) 0.0264(2) Uani 1 1 d . . . . .
N3 N 1.3092(3) 0.0738(3) 0.2037(2) 0.0345(8) Uani 1 1 d . . . . .
N4 N 1.4043(3) 0.0442(4) 0.2208(2) 0.0425(9) Uani 1 1 d . . . . .
N5 N 1.4565(4) -0.0246(4) 0.1806(3) 0.0475(10) Uani 1 1 d . . . . .
C1 C 1.3968(5) -0.0403(4) 0.1369(3) 0.0451(11) Uani 1 1 d . . . . .
C2 C 1.3023(4) 0.0239(5) 0.1531(3) 0.0452(11) Uani 1 1 d . . . . .
H2 H 1.241539 0.031689 0.131876 0.054 Uiso 1 1 calc R U . . .
C3 C 1.4361(7) -0.1068(5) 0.0822(4) 0.0663(18) Uani 1 1 d . . . . .
H3A H 1.372722 -0.119785 0.065037 0.080 Uiso 1 1 calc R U . . .
H3B H 1.467059 -0.178794 0.104146 0.080 Uiso 1 1 calc R U . . .
C4 C 1.5229(7) -0.0533(6) 0.0190(4) 0.072(2) Uani 1 1 d . . . . .
H4A H 1.586830 -0.040101 0.035553 0.086 Uiso 1 1 calc R U . . .
H4B H 1.548049 -0.103346 -0.013685 0.086 Uiso 1 1 calc R U . . .
C5 C 1.5685(5) -0.0682(6) 0.1880(4) 0.075(2) Uani 1 1 d D . . . .
H5A H 1.622103 -0.014444 0.159844 0.090 Uiso 1 1 calc R U . A 3
H5B H 1.587473 -0.136537 0.170519 0.090 Uiso 1 1 calc R U . A 3
C6 C 1.573(3) -0.090(5) 0.2646(7) 0.122(12) Uani 0.38(4) 1 d D U P B 3
H6A H 1.620347 -0.156489 0.275772 0.184 Uiso 0.38(4) 1 calc R U P B 3
H6B H 1.498965 -0.101121 0.293980 0.184 Uiso 0.38(4) 1 calc R U P B 3
H6C H 1.602015 -0.028240 0.273757 0.184 Uiso 0.38(4) 1 calc R U P B 3
C61 C 1.5686(18) -0.154(3) 0.2546(11) 0.114(10) Uani 0.62(4) 1 d D U P B 4
H61A H 1.644168 -0.175481 0.259310 0.172 Uiso 0.62(4) 1 calc R U P B 4
H61B H 1.534029 -0.218576 0.252636 0.172 Uiso 0.62(4) 1 calc R U P B 4
H61C H 1.527761 -0.125077 0.295217 0.172 Uiso 0.62(4) 1 calc R U P B 4
N13 N 1.2017(4) 0.2865(4) 0.1346(2) 0.0417(9) Uani 1 1 d . . . . .
N15 N 1.2729(6) 0.3644(7) 0.0295(3) 0.094(2) Uani 1 1 d D . . . .
N14 N 1.2857(9) 0.3232(11) 0.0929(5) 0.064(2) Uani 0.643(10) 1 d . U P C 11
C11 C 1.1512(9) 0.3634(10) 0.0343(4) 0.057(3) Uani 0.643(10) 1 d D U P C 11
C12 C 1.1137(8) 0.3108(8) 0.1014(4) 0.0453(19) Uani 0.643(10) 1 d . U P C 11
H12 H 1.040232 0.293324 0.122532 0.054 Uiso 0.643(10) 1 calc R U P C 11
C13 C 1.0990(12) 0.4145(14) -0.0262(5) 0.097(6) Uani 0.643(10) 1 d D . P C 11
H13A H 1.140495 0.477909 -0.054609 0.116 Uiso 0.643(10) 1 calc R U P C 11
H13B H 1.107481 0.360816 -0.056163 0.116 Uiso 0.643(10) 1 calc R U P C 11
C14 C 0.9826(14) 0.4518(6) -0.0094(7) 0.140(9) Uani 0.643(10) 1 d D . P C 11
H14A H 0.937777 0.402538 0.030708 0.168 Uiso 0.643(10) 1 calc R U P C 11
H14B H 0.948285 0.470995 -0.050436 0.168 Uiso 0.643(10) 1 calc R U P C 11
C15 C 1.3701(11) 0.3741(14) -0.0322(6) 0.134(6) Uani 0.643(10) 1 d D . P C 11
H15A H 1.412057 0.302636 -0.032624 0.161 Uiso 0.643(10) 1 calc R U P C 11
H15B H 1.346212 0.400016 -0.077100 0.161 Uiso 0.643(10) 1 calc R U P C 11
C16 C 1.4388(10) 0.4561(14) -0.0219(8) 0.134(6) Uani 0.643(10) 1 d D . P C 11
H16A H 1.391708 0.506025 0.005176 0.201 Uiso 0.643(10) 1 calc R U P C 11
H16B H 1.475182 0.497972 -0.067801 0.201 Uiso 0.643(10) 1 calc R U P C 11
H16C H 1.493978 0.417688 0.003731 0.201 Uiso 0.643(10) 1 calc R U P C 11
N141 N 1.3032(12) 0.2804(12) 0.0879(9) 0.039(3) Uiso 0.357(10) 1 d . U P C 12
C111 C 1.1922(16) 0.4052(14) 0.0365(9) 0.048(3) Uiso 0.357(10) 1 d D U P C 12
C121 C 1.1405(14) 0.3596(15) 0.1038(9) 0.046(3) Uiso 0.357(10) 1 d . U P C 12
H121 H 1.067475 0.380175 0.125106 0.055 Uiso 0.357(10) 1 calc R U P C 12
C131 C 1.1639(15) 0.4945(16) -0.0226(10) 0.066(5) Uiso 0.357(10) 1 d D . P C 12
H13C H 1.192989 0.562350 -0.019855 0.080 Uiso 0.357(10) 1 calc R U P C 12
H13D H 1.204994 0.475355 -0.067286 0.080 Uiso 0.357(10) 1 calc R U P C 12
C141 C 1.0483(10) 0.521(2) -0.0281(10) 0.100(9) Uiso 0.357(10) 1 d D . P C 12
H14C H 1.046264 0.503872 -0.073186 0.120 Uiso 0.357(10) 1 d R U P C 12
H14D H 1.045027 0.602059 -0.035330 0.120 Uiso 0.357(10) 1 d R U P C 12
C151 C 1.3338(16) 0.4487(11) -0.0295(10) 0.100(9) Uiso 0.357(10) 1 d D . P C 12
H15C H 1.355381 0.506632 -0.010908 0.120 Uiso 0.357(10) 1 calc R U P C 12
H15D H 1.287740 0.482757 -0.063433 0.120 Uiso 0.357(10) 1 calc R U P C 12
C161 C 1.4335(16) 0.387(2) -0.0642(12) 0.130(13) Uiso 0.357(10) 1 d D . P C 12
H16D H 1.473899 0.347245 -0.028820 0.195 Uiso 0.357(10) 1 calc R U P C 12
H16E H 1.480717 0.438004 -0.100335 0.195 Uiso 0.357(10) 1 calc R U P C 12
H16F H 1.410642 0.334267 -0.086067 0.195 Uiso 0.357(10) 1 calc R U P C 12
N23 N 1.0987(3) 0.3406(3) 0.2832(2) 0.0368(8) Uani 1 1 d . . . . .
N24 N 1.0327(5) 0.4057(5) 0.2493(3) 0.0603(14) Uani 1 1 d . . . . .
N25 N 0.9792(5) 0.4720(5) 0.2924(3) 0.0716(17) Uani 1 1 d . . . . .
C21 C 1.0098(4) 0.4500(5) 0.3524(3) 0.0493(12) Uani 1 1 d . . . . .
C22 C 1.0880(4) 0.3656(4) 0.3463(3) 0.0435(11) Uani 1 1 d . . . . .
H22 H 1.128078 0.330545 0.380771 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9634(5) 0.5077(5) 0.4117(4) 0.0615(16) Uani 1 1 d . . . . .
H23A H 0.968536 0.587476 0.393455 0.074 Uiso 1 1 calc R U . . .
H23B H 0.885085 0.493720 0.430150 0.074 Uiso 1 1 calc R U . . .
C24 C 1.0220(5) 0.4711(6) 0.4697(4) 0.0608(16) Uani 1 1 d . . . . .
H24A H 1.100484 0.484240 0.450788 0.073 Uiso 1 1 calc R U . . .
H24B H 1.016300 0.391472 0.487891 0.073 Uiso 1 1 calc R U . . .
C25 C 0.9192(13) 0.5770(12) 0.2597(12) 0.083(5) Uani 0.591(18) 1 d D . P D 1
H25A H 0.899602 0.627166 0.292516 0.100 Uiso 0.591(18) 1 calc R U P D 1
H25B H 0.966733 0.614595 0.215525 0.100 Uiso 0.591(18) 1 calc R U P D 1
C26 C 0.8193(14) 0.5464(15) 0.2451(13) 0.102(3) Uani 0.591(18) 1 d D U P D 1
H26A H 0.839457 0.510435 0.205213 0.153 Uiso 0.591(18) 1 calc R U P D 1
H26B H 0.771624 0.612226 0.233775 0.153 Uiso 0.591(18) 1 calc R U P D 1
H26C H 0.780571 0.496259 0.286678 0.153 Uiso 0.591(18) 1 calc R U P D 1
C251 C 0.870(2) 0.527(3) 0.2797(16) 0.098(5) Uani 0.409(18) 1 d . U P D 2
H25C H 0.812852 0.473977 0.299473 0.118 Uiso 0.409(18) 1 calc R U P D 2
H25D H 0.849981 0.588705 0.303685 0.118 Uiso 0.409(18) 1 calc R U P D 2
C261 C 0.876(2) 0.561(2) 0.2148(17) 0.102(3) Uani 0.409(18) 1 d . U P D 2
H26D H 0.871127 0.500076 0.193795 0.153 Uiso 0.409(18) 1 calc R U P D 2
H26E H 0.946222 0.594055 0.192700 0.153 Uiso 0.409(18) 1 calc R U P D 2
H26F H 0.816004 0.616158 0.207484 0.153 Uiso 0.409(18) 1 calc R U P D 2
N33 N 1.0503(3) 0.1303(3) 0.2537(2) 0.0372(8) Uani 1 1 d . . . . .
N34 N 1.0433(3) 0.0668(4) 0.2118(3) 0.0534(12) Uani 1 1 d . . . . .
N35 N 0.9374(4) 0.0444(5) 0.2277(3) 0.0565(13) Uani 1 1 d . . . . .
C31 C 0.8771(4) 0.0931(4) 0.2783(3) 0.0391(10) Uani 1 1 d . . . . .
C32 C 0.9503(3) 0.1489(4) 0.2938(2) 0.0368(9) Uani 1 1 d . . . . .
H32 H 0.933721 0.193598 0.327408 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7553(4) 0.0878(5) 0.3049(3) 0.0485(13) Uani 1 1 d . . . . .
H33A H 0.733983 0.107220 0.351473 0.058 Uiso 1 1 calc R U . . .
H33B H 0.736102 0.011725 0.311255 0.058 Uiso 1 1 calc R U . . .
C34 C 1.6892(4) 0.1643(5) 0.2554(3) 0.0440(11) Uani 1 1 d . . . . .
H34A H 1.711381 0.145804 0.208523 0.053 Uiso 1 1 calc R U . . .
H34B H 1.610522 0.151650 0.273874 0.053 Uiso 1 1 calc R U . . .
C35 C 0.9038(6) -0.0270(8) 0.1888(5) 0.083(3) Uani 1 1 d . . . . .
H35A H 0.832430 -0.055441 0.215392 0.099 Uiso 1 1 calc R U . E 15
H35B H 0.893679 0.017415 0.142688 0.099 Uiso 1 1 calc R U . E 15
C36 C 0.981(2) -0.1178(15) 0.1772(15) 0.129(11) Uani 0.66(3) 1 d . . P F 15
H36A H 1.037935 -0.094534 0.134584 0.193 Uiso 0.66(3) 1 calc R U P F 15
H36B H 0.943558 -0.177215 0.171433 0.193 Uiso 0.66(3) 1 calc R U P F 15
H36C H 1.015406 -0.143465 0.217579 0.193 Uiso 0.66(3) 1 calc R U P F 15
C361 C 0.911(4) -0.133(3) 0.229(3) 0.105(12) Uiso 0.34(3) 1 d . . P F 16
H36D H 0.987234 -0.154557 0.230919 0.157 Uiso 0.34(3) 1 calc R U P F 16
H36E H 0.883973 -0.182651 0.206973 0.157 Uiso 0.34(3) 1 calc R U P F 16
H36F H 0.866218 -0.135432 0.276334 0.157 Uiso 0.34(3) 1 calc R U P F 16
N43 N 1.2159(3) 0.1205(3) 0.35138(19) 0.0335(8) Uani 1 1 d . . . . .
N44 N 1.1339(4) 0.1039(4) 0.4065(2) 0.0448(10) Uani 1 1 d . . . . .
N45 N 1.1776(4) 0.0665(4) 0.4631(2) 0.0520(11) Uani 1 1 d . . . . .
C41 C 1.2850(5) 0.0601(5) 0.4453(3) 0.0495(13) Uani 1 1 d . . . . .
C42 C 1.3108(4) 0.0952(5) 0.3734(3) 0.0437(11) Uani 1 1 d . . . . .
H42 H 1.382418 0.100738 0.344268 0.052 Uiso 1 1 calc R U . . .
C43 C 1.3529(7) 0.0207(7) 0.4994(4) 0.074(2) Uani 1 1 d . . . . .
H43A H 1.333224 0.067954 0.534066 0.089 Uiso 1 1 calc R U . . .
H43B H 1.334320 -0.054401 0.524829 0.089 Uiso 1 1 calc R U . . .
C44 C 1.4682(6) 0.0205(7) 0.4710(4) 0.0728(19) Uani 1 1 d . . . . .
H44A H 1.487746 0.095500 0.445969 0.087 Uiso 1 1 calc R U . . .
H44B H 1.488822 -0.027101 0.436628 0.087 Uiso 1 1 calc R U . . .
C45 C 1.1063(7) 0.0395(8) 0.5333(3) 0.081(2) Uani 1 1 d . . . . .
H45A H 1.151774 0.006407 0.567725 0.097 Uiso 1 1 calc R U . . .
H45B H 1.056467 -0.015649 0.533993 0.097 Uiso 1 1 calc R U . . .
C46 C 1.0406(10) 0.1351(10) 0.5551(5) 0.109(3) Uani 1 1 d . . . . .
H46A H 1.089054 0.192668 0.550574 0.163 Uiso 1 1 calc R U . . .
H46B H 1.000896 0.113858 0.604196 0.163 Uiso 1 1 calc R U . . .
H46C H 0.988295 0.162343 0.525090 0.163 Uiso 1 1 calc R U . . .
N53 N 1.3475(3) 0.2926(3) 0.2381(2) 0.0340(8) Uani 1 1 d . . . . .
N54 N 1.3453(3) 0.3413(4) 0.2901(2) 0.0410(9) Uani 1 1 d . . . . .
N55 N 1.4466(3) 0.3711(4) 0.2811(2) 0.0401(9) Uani 1 1 d . . . . .
C51 C 1.5158(4) 0.3431(4) 0.2236(3) 0.0377(10) Uani 1 1 d . . . . .
C52 C 1.4509(3) 0.2923(4) 0.1960(3) 0.0354(9) Uani 1 1 d . . . . .
H52 H 1.473865 0.262543 0.155195 0.043 Uiso 1 1 calc R U . . .
C53 C 1.6351(4) 0.3607(4) 0.1999(3) 0.0451(11) Uani 1 1 d . . . . .
H53A H 1.646066 0.437232 0.199380 0.054 Uiso 1 1 calc R U . . .
H53B H 1.661184 0.350008 0.151165 0.054 Uiso 1 1 calc R U . . .
C54 C 1.7046(4) 0.2829(5) 0.2473(3) 0.0480(12) Uani 1 1 d . . . . .
H54A H 1.782794 0.296002 0.227110 0.058 Uiso 1 1 calc R U . . .
H54B H 1.685170 0.300607 0.294390 0.058 Uiso 1 1 calc R U . . .
C55 C 1.4718(5) 0.4281(7) 0.3302(4) 0.0658(18) Uani 1 1 d D . . . .
H55A H 1.505641 0.496840 0.303448 0.079 Uiso 1 1 calc R U . . .
H55B H 1.525432 0.381896 0.355053 0.079 Uiso 1 1 calc R U . . .
C56 C 1.3708(6) 0.4542(12) 0.3834(6) 0.130(5) Uani 1 1 d D . . . .
H56A H 1.316038 0.496825 0.358957 0.195 Uiso 1 1 calc R U . . .
H56B H 1.390168 0.496630 0.413164 0.195 Uiso 1 1 calc R U . . .
H56C H 1.340747 0.386017 0.412816 0.195 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71411(15) 0.30020(14) 0.46043(10) 0.0701(5) Uani 1 1 d D . . . .
O11 O 0.7945(6) 0.2107(5) 0.4732(5) 0.130(4) Uani 0.658(9) 1 d D U P G 5
O12 O 0.6973(7) 0.3629(6) 0.5139(3) 0.127(4) Uani 0.658(9) 1 d D . P G 5
O13 O 0.7525(8) 0.3696(7) 0.3922(2) 0.166(8) Uani 0.658(9) 1 d D . P G 5
O14 O 0.6122(4) 0.2576(7) 0.4622(5) 0.128(4) Uani 0.658(9) 1 d D . P G 5
O111 O 0.652(4) 0.396(5) 0.424(3) 0.23(2) Uiso 0.342(9) 1 d . . P G 6
O121 O 0.796(2) 0.241(2) 0.4323(15) 0.127(4) Uani 0.342(9) 1 d . U P G 6
O131 O 0.827(7) 0.362(6) 0.472(4) 0.35(4) Uiso 0.342(9) 1 d . . P G 6
O141 O 0.6526(18) 0.232(2) 0.5278(18) 0.128(4) Uani 0.342(9) 1 d . . P G 6
Cl2 Cl 0.76706(18) 0.20229(16) 0.03289(10) 0.0807(6) Uani 1 1 d D . . . .
O21 O 0.8330(6) 0.2179(8) 0.0788(4) 0.114(3) Uiso 0.752(13) 1 d D U P H 7
O22 O 0.7061(7) 0.1066(5) 0.0654(5) 0.201(10) Uani 0.752(13) 1 d D . P H 7
O23 O 0.8373(6) 0.1878(8) -0.0332(2) 0.133(4) Uiso 0.752(13) 1 d D U P H 7
O24 O 0.6921(7) 0.2970(5) 0.0205(5) 0.151(5) Uiso 0.752(13) 1 d D . P H 7
O211 O 0.835(3) 0.277(3) 0.066(2) 0.187(7) Uani 0.248(13) 1 d . U P H 8
O221 O 0.651(3) 0.228(3) 0.0515(19) 0.113(11) Uiso 0.248(13) 1 d . . P H 8
O231 O 0.801(6) 0.125(4) 0.0672(15) 0.22(4) Uani 0.248(13) 1 d . . P H 8
O241 O 0.781(3) 0.163(3) -0.036(2) 0.122(8) Uiso 0.248(13) 1 d . U P H 8
N69 N 0.1209(11) 0.7067(13) 0.3043(8) 0.071(4) Uani 0.441(8) 1 d . . P . .
C68 C 0.2491(10) 0.8178(11) 0.3326(8) 0.056(4) Uani 0.441(8) 1 d . . P . .
H68A H 0.321701 0.779114 0.329270 0.084 Uiso 0.441(8) 1 calc R U P . .
H68B H 0.220971 0.829755 0.380415 0.084 Uiso 0.441(8) 1 calc R U P . .
H68C H 0.254501 0.888393 0.299002 0.084 Uiso 0.441(8) 1 calc R U P . .
C69 C 0.1784(9) 0.7554(9) 0.3173(7) 0.048(3) Uani 0.441(8) 1 d . . P . .
N79 N 0.4125(15) 0.6346(12) 0.2022(9) 0.104(5) Uani 0.547(8) 1 d . . P . .
C78 C 0.2509(12) 0.5817(10) 0.1679(7) 0.068(3) Uani 0.547(8) 1 d . . P . .
H78A H 0.216555 0.522684 0.205331 0.102 Uiso 0.547(8) 1 calc R U P . .
H78B H 0.275969 0.556116 0.123957 0.102 Uiso 0.547(8) 1 calc R U P . .
H78C H 0.197529 0.644365 0.161494 0.102 Uiso 0.547(8) 1 calc R U P . .
C79 C 0.3372(14) 0.6122(9) 0.1858(7) 0.075(4) Uani 0.547(8) 1 d . . P . .
N89 N 0.7390(13) 0.7642(13) 0.3849(9) 0.078(4) Uani 0.453(8) 1 d . . P . .
C88 C 0.5904(12) 0.6319(11) 0.4167(9) 0.063(4) Uani 0.453(8) 1 d . . P . .
H88A H 0.559590 0.640238 0.375377 0.094 Uiso 0.453(8) 1 calc R U P . .
H88B H 0.532393 0.646716 0.456440 0.094 Uiso 0.453(8) 1 calc R U P . .
H88C H 0.622452 0.557117 0.428831 0.094 Uiso 0.453(8) 1 calc R U P . .
C89 C 0.6746(10) 0.7085(10) 0.4013(6) 0.044(3) Uani 0.453(8) 1 d . . P . .
N99 N 0.7621(9) 0.7916(11) 0.0933(7) 0.076(3) Uani 0.559(8) 1 d . . P . .
C98 C 0.8973(10) 0.9007(12) -0.0097(7) 0.067(3) Uani 0.559(8) 1 d . . P . .
H98A H 0.898479 0.876412 -0.052737 0.101 Uiso 0.559(8) 1 calc R U P . .
H98B H 0.970834 0.889136 -0.000280 0.101 Uiso 0.559(8) 1 calc R U P . .
H98C H 0.873579 0.978504 -0.015721 0.101 Uiso 0.559(8) 1 calc R U P . .
C99 C 0.8213(8) 0.8379(10) 0.0492(6) 0.056(3) Uani 0.559(8) 1 d . . P . .


_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 N23 2.192(4) . ?
Fe1 N13 2.195(4) . ?
Fe1 N33 2.200(4) . ?
Fe1 N3 2.201(4) . ?
Fe1 N43 2.204(4) . ?
Fe1 N53 2.207(4) . ?
N3 N4 1.317(6) . ?
N3 C2 1.342(6) . ?
N4 N5 1.333(6) . ?
N5 C1 1.352(8) . ?
N5 C5 1.483(7) . ?
C1 C2 1.375(7) . ?
C1 C3 1.494(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.536(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4 1.506(13) 2_855 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C61 1.5099(10) . ?
C5 C6 1.5100(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N13 N14 1.241(11) . ?
N13 C121 1.272(17) . ?
N13 N141 1.397(16) . ?
N13 C12 1.398(9) . ?
N15 C111 1.076(18) . ?
N15 N14 1.297(10) . ?
N15 N141 1.475(17) . ?
N15 C151 1.5098(10) . ?
N15 C15 1.5102(10) . ?
N15 C11 1.518(14) . ?
N15 C121 1.947(18) . ?
C11 C12 1.349(13) . ?
C11 C13 1.496(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.471(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.5002(10) 2_765 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5098(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C111 C121 1.37(2) . ?
C111 C131 1.510(16) . ?
C111 C151 2.00(2) . ?
C121 H121 0.9500 . ?
C131 C141 1.485(17) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C141 C141 1.5001(10) 2_765 ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C151 C161 1.5100(10) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
N23 N24 1.296(6) . ?
N23 C22 1.350(7) . ?
N24 N25 1.354(7) . ?
N25 C21 1.312(9) . ?
N25 C25 1.532(15) . ?
N25 C251 1.515(19) . ?
C21 C22 1.368(7) . ?
C21 C23 1.504(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.484(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C24 1.522(11) 2_766 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.477(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C251 C261 1.26(4) . ?
C251 H25C 0.9900 . ?
C251 H25D 0.9900 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
N33 N34 1.318(6) . ?
N33 C32 1.349(6) . ?
N34 N35 1.346(6) . ?
N35 C31 1.340(7) . ?
N35 C35 1.483(8) . ?
C31 C32 1.362(7) . ?
C31 C33 1.505(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.540(7) 1_455 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C54 1.499(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C361 1.39(4) . ?
C35 C36 1.44(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C361 H36D 0.9800 . ?
C361 H36E 0.9800 . ?
C361 H36F 0.9800 . ?
N43 N44 1.313(6) . ?
N43 C42 1.354(6) . ?
N44 N45 1.346(6) . ?
N45 C41 1.313(8) . ?
N45 C45 1.462(8) . ?
C41 C42 1.375(8) . ?
C41 C43 1.503(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.428(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C44 1.529(13) 2_856 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.473(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N53 N54 1.327(6) . ?
N53 C52 1.372(5) . ?
N54 N55 1.335(6) . ?
N55 C51 1.361(6) . ?
N55 C55 1.464(7) . ?
C51 C52 1.382(6) . ?
C51 C53 1.492(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.547(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.5098(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl1 O121 1.29(2) . ?
Cl1 O12 1.4431(9) . ?
Cl1 O11 1.4439(9) . ?
Cl1 O14 1.4443(9) . ?
Cl1 O13 1.4450(9) . ?
Cl1 O141 1.51(3) . ?
Cl1 O111 1.50(6) . ?
Cl1 O131 1.79(8) . ?
Cl2 O231 1.15(3) . ?
Cl2 O221 1.43(4) . ?
Cl2 O22 1.4435(9) . ?
Cl2 O24 1.4441(9) . ?
Cl2 O23 1.4443(9) . ?
Cl2 O21 1.4446(9) . ?
Cl2 O241 1.55(4) . ?
Cl2 O211 1.68(7) . ?
N69 C69 1.119(19) . ?
C68 C69 1.391(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N79 C79 1.17(2) . ?
C78 C79 1.35(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N89 C89 1.08(2) . ?
C88 C89 1.452(19) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N99 C99 1.104(17) . ?
C98 C99 1.460(18) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
N23 Fe1 N13 91.92(16) . . ?
N23 Fe1 N33 86.85(15) . . ?
N13 Fe1 N33 90.24(16) . . ?
N23 Fe1 N3 178.84(15) . . ?
N13 Fe1 N3 87.46(15) . . ?
N33 Fe1 N3 94.13(15) . . ?
N23 Fe1 N43 91.76(15) . . ?
N13 Fe1 N43 175.66(15) . . ?
N33 Fe1 N43 92.26(15) . . ?
N3 Fe1 N43 88.82(14) . . ?
N23 Fe1 N53 88.79(14) . . ?
N13 Fe1 N53 90.14(16) . . ?
N33 Fe1 N53 175.63(14) . . ?
N3 Fe1 N53 90.23(14) . . ?
N43 Fe1 N53 87.63(14) . . ?
N4 N3 C2 108.9(4) . . ?
N4 N3 Fe1 120.4(3) . . ?
C2 N3 Fe1 129.8(3) . . ?
N3 N4 N5 106.6(4) . . ?
N4 N5 C1 112.0(4) . . ?
N4 N5 C5 117.7(5) . . ?
C1 N5 C5 130.3(5) . . ?
N5 C1 C2 103.0(4) . . ?
N5 C1 C3 124.7(6) . . ?
C2 C1 C3 132.2(6) . . ?
N3 C2 C1 109.4(5) . . ?
N3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
C1 C3 C4 113.9(5) . . ?
C1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C4 C3 110.7(8) 2_855 . ?
C4 C4 H4A 109.5 2_855 . ?
C3 C4 H4A 109.5 . . ?
C4 C4 H4B 109.5 2_855 . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N5 C5 C61 112.6(9) . . ?
N5 C5 C6 109.0(16) . . ?
N5 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N5 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C61 H61A 109.5 . . ?
C5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C121 N13 N141 107.9(10) . . ?
N14 N13 C12 109.6(7) . . ?
N14 N13 Fe1 121.3(5) . . ?
C121 N13 Fe1 135.4(8) . . ?
N141 N13 Fe1 114.2(7) . . ?
C12 N13 Fe1 129.0(5) . . ?
C111 N15 N141 119.7(11) . . ?
C111 N15 C151 99.7(13) . . ?
N141 N15 C151 134.7(13) . . ?
N14 N15 C15 120.5(10) . . ?
N14 N15 C11 105.1(7) . . ?
C15 N15 C11 132.0(8) . . ?
C111 N15 C121 42.8(10) . . ?
N141 N15 C121 76.9(8) . . ?
C151 N15 C121 137.9(10) . . ?
N13 N14 N15 113.8(9) . . ?
C12 C11 C13 134.5(12) . . ?
C12 C11 N15 102.8(7) . . ?
C13 C11 N15 122.7(10) . . ?
C11 C12 N13 108.2(8) . . ?
C11 C12 H12 125.9 . . ?
N13 C12 H12 125.9 . . ?
C14 C13 C11 117.3(9) . . ?
C14 C13 H13A 108.0 . . ?
C11 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C11 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 H14A 114.1 . . ?
C14 C14 H14A 114.1 2_765 . ?
C13 C14 H14B 114.1 . . ?
C14 C14 H14B 114.1 2_765 . ?
H14A C14 H14B 111.2 . . ?
C16 C15 N15 105.27(10) . . ?
C16 C15 H15A 110.7 . . ?
N15 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
N15 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N13 N141 N15 95.5(9) . . ?
N15 C111 C121 104.9(14) . . ?
N15 C111 C131 119.1(16) . . ?
C121 C111 C131 136.0(17) . . ?
N15 C111 C151 48.2(9) . . ?
C121 C111 C151 146.7(16) . . ?
C131 C111 C151 73.4(11) . . ?
N13 C121 C111 112.0(14) . . ?
N13 C121 N15 79.7(9) . . ?
C111 C121 N15 32.3(8) . . ?
N13 C121 H121 124.0 . . ?
C111 C121 H121 124.0 . . ?
N15 C121 H121 156.3 . . ?
C141 C131 C111 120.3(17) . . ?
C141 C131 H13C 107.3 . . ?
C111 C131 H13C 107.3 . . ?
C141 C131 H13D 107.3 . . ?
C111 C131 H13D 107.3 . . ?
H13C C131 H13D 106.9 . . ?
C131 C141 H14C 104.0 . . ?
C141 C141 H14C 110.3 2_765 . ?
C131 C141 H14D 99.9 . . ?
C141 C141 H14D 109.2 2_765 . ?
H14C C141 H14D 107.8 . . ?
N15 C151 C161 105.25(10) . . ?
N15 C151 C111 32.1(6) . . ?
C161 C151 C111 134.2(9) . . ?
N15 C151 H15C 110.7 . . ?
C161 C151 H15C 110.7 . . ?
C111 C151 H15C 103.6 . . ?
N15 C151 H15D 110.7 . . ?
C161 C151 H15D 110.7 . . ?
C111 C151 H15D 84.8 . . ?
H15C C151 H15D 108.8 . . ?
C151 C161 H16D 109.5 . . ?
C151 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C151 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
N24 N23 C22 109.2(4) . . ?
N24 N23 Fe1 123.9(3) . . ?
C22 N23 Fe1 126.8(3) . . ?
N23 N24 N25 105.8(5) . . ?
C21 N25 N24 112.5(5) . . ?
C21 N25 C25 127.6(8) . . ?
N24 N25 C25 117.5(9) . . ?
C21 N25 C251 125.9(12) . . ?
N24 N25 C251 117.1(12) . . ?
N25 C21 C22 103.8(5) . . ?
N25 C21 C23 125.0(5) . . ?
C22 C21 C23 131.3(6) . . ?
N23 C22 C21 108.7(5) . . ?
N23 C22 H22 125.6 . . ?
C21 C22 H22 125.6 . . ?
C24 C23 C21 112.0(5) . . ?
C24 C23 H23A 109.2 . . ?
C21 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C21 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C24 113.5(7) . 2_766 ?
C23 C24 H24A 108.9 . . ?
C24 C24 H24A 108.9 2_766 . ?
C23 C24 H24B 108.9 . . ?
C24 C24 H24B 108.9 2_766 . ?
H24A C24 H24B 107.7 . . ?
C26 C25 N25 107.9(12) . . ?
C26 C25 H25A 110.1 . . ?
N25 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
N25 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C261 C251 N25 110(2) . . ?
C261 C251 H25C 109.6 . . ?
N25 C251 H25C 109.6 . . ?
C261 C251 H25D 109.6 . . ?
N25 C251 H25D 109.6 . . ?
H25C C251 H25D 108.1 . . ?
C251 C261 H26D 109.5 . . ?
C251 C261 H26E 109.5 . . ?
H26D C261 H26E 109.5 . . ?
C251 C261 H26F 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
N34 N33 C32 109.5(4) . . ?
N34 N33 Fe1 121.8(3) . . ?
C32 N33 Fe1 128.2(3) . . ?
N33 N34 N35 105.5(4) . . ?
C31 N35 N34 112.2(4) . . ?
C31 N35 C35 129.7(5) . . ?
N34 N35 C35 118.1(5) . . ?
N35 C31 C32 103.9(4) . . ?
N35 C31 C33 124.6(5) . . ?
C32 C31 C33 131.4(5) . . ?
N33 C32 C31 108.8(4) . . ?
N33 C32 H32 125.6 . . ?
C31 C32 H32 125.6 . . ?
C31 C33 C34 113.4(4) . 1_455 ?
C31 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 1_455 . ?
C31 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 1_455 . ?
H33A C33 H33B 107.7 . . ?
C54 C34 C33 113.2(4) . 1_655 ?
C54 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 1_655 . ?
C54 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 1_655 . ?
H34A C34 H34B 107.7 . . ?
C361 C35 N35 106.2(19) . . ?
C36 C35 N35 113.6(8) . . ?
C36 C35 H35A 108.8 . . ?
N35 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
N35 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C361 H36D 109.5 . . ?
C35 C361 H36E 109.5 . . ?
H36D C361 H36E 109.5 . . ?
C35 C361 H36F 109.5 . . ?
H36D C361 H36F 109.5 . . ?
H36E C361 H36F 109.5 . . ?
N44 N43 C42 108.7(4) . . ?
N44 N43 Fe1 125.3(3) . . ?
C42 N43 Fe1 124.9(3) . . ?
N43 N44 N45 106.8(4) . . ?
C41 N45 N44 111.4(4) . . ?
C41 N45 C45 128.6(5) . . ?
N44 N45 C45 120.0(6) . . ?
N45 C41 C42 105.3(4) . . ?
N45 C41 C43 121.5(6) . . ?
C42 C41 C43 133.2(6) . . ?
N43 C42 C41 107.8(5) . . ?
N43 C42 H42 126.1 . . ?
C41 C42 H42 126.1 . . ?
C44 C43 C41 114.1(6) . . ?
C44 C43 H43A 108.7 . . ?
C41 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C41 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C44 111.2(8) . 2_856 ?
C43 C44 H44A 109.4 . . ?
C44 C44 H44A 109.4 2_856 . ?
C43 C44 H44B 109.4 . . ?
C44 C44 H44B 109.4 2_856 . ?
H44A C44 H44B 108.0 . . ?
N45 C45 C46 113.1(7) . . ?
N45 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
N45 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N54 N53 C52 109.5(4) . . ?
N54 N53 Fe1 117.4(3) . . ?
C52 N53 Fe1 132.0(3) . . ?
N53 N54 N55 106.3(4) . . ?
N54 N55 C51 112.4(4) . . ?
N54 N55 C55 120.0(4) . . ?
C51 N55 C55 127.6(4) . . ?
N55 C51 C52 103.9(4) . . ?
N55 C51 C53 126.2(4) . . ?
C52 C51 C53 129.8(5) . . ?
N53 C52 C51 107.8(4) . . ?
N53 C52 H52 126.1 . . ?
C51 C52 H52 126.1 . . ?
C51 C53 C54 113.1(4) . . ?
C51 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C51 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C34 C54 C53 113.6(4) . . ?
C34 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C34 C54 H54B 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
N55 C55 C56 112.0(5) . . ?
N55 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
N55 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O12 Cl1 O11 109.53(9) . . ?
O12 Cl1 O14 109.56(9) . . ?
O11 Cl1 O14 109.47(9) . . ?
O12 Cl1 O13 109.46(9) . . ?
O11 Cl1 O13 109.42(9) . . ?
O14 Cl1 O13 109.38(9) . . ?
O121 Cl1 O141 109.1(18) . . ?
O121 Cl1 O111 128(2) . . ?
O141 Cl1 O111 117(2) . . ?
O121 Cl1 O131 79(3) . . ?
O141 Cl1 O131 113(3) . . ?
O111 Cl1 O131 103(3) . . ?
O231 Cl2 O221 117(4) . . ?
O22 Cl2 O24 109.52(9) . . ?
O22 Cl2 O23 109.51(9) . . ?
O24 Cl2 O23 109.46(9) . . ?
O22 Cl2 O21 109.47(9) . . ?
O24 Cl2 O21 109.44(9) . . ?
O23 Cl2 O21 109.43(9) . . ?
O231 Cl2 O241 100(2) . . ?
O221 Cl2 O241 103(2) . . ?
O231 Cl2 O211 88(4) . . ?
O221 Cl2 O211 110.6(16) . . ?
O241 Cl2 O211 137.6(18) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N69 C69 C68 178.9(16) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N79 C79 C78 177.6(14) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 174.7(15) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 178.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 N4 N5 -0.1(6) . . . . ?
Fe1 N3 N4 N5 -170.8(3) . . . . ?
N3 N4 N5 C1 0.3(6) . . . . ?
N3 N4 N5 C5 178.2(5) . . . . ?
N4 N5 C1 C2 -0.4(6) . . . . ?
C5 N5 C1 C2 -177.9(6) . . . . ?
N4 N5 C1 C3 175.6(5) . . . . ?
C5 N5 C1 C3 -1.9(10) . . . . ?
N4 N3 C2 C1 -0.1(6) . . . . ?
Fe1 N3 C2 C1 169.4(3) . . . . ?
N5 C1 C2 N3 0.3(6) . . . . ?
C3 C1 C2 N3 -175.3(6) . . . . ?
N5 C1 C3 C4 -71.5(8) . . . . ?
C2 C1 C3 C4 103.2(9) . . . . ?
C1 C3 C4 C4 -62.2(11) . . . 2_855 ?
N4 N5 C5 C61 74.8(19) . . . . ?
C1 N5 C5 C61 -107.7(19) . . . . ?
N4 N5 C5 C6 38(3) . . . . ?
C1 N5 C5 C6 -144(3) . . . . ?
C12 N13 N14 N15 -5.9(14) . . . . ?
Fe1 N13 N14 N15 177.6(8) . . . . ?
C15 N15 N14 N13 -157.3(10) . . . . ?
C11 N15 N14 N13 7.0(14) . . . . ?
N14 N15 C11 C12 -5.3(12) . . . . ?
C15 N15 C11 C12 156.5(11) . . . . ?
N14 N15 C11 C13 173.8(12) . . . . ?
C15 N15 C11 C13 -24.5(19) . . . . ?
C13 C11 C12 N13 -176.8(13) . . . . ?
N15 C11 C12 N13 2.1(11) . . . . ?
N14 N13 C12 C11 1.8(11) . . . . ?
Fe1 N13 C12 C11 178.1(6) . . . . ?
C12 C11 C13 C14 25(2) . . . . ?
N15 C11 C13 C14 -153.7(12) . . . . ?
C11 C13 C14 C14 76.4(17) . . . 2_765 ?
N14 N15 C15 C16 -66.0(17) . . . . ?
C11 N15 C15 C16 134.5(14) . . . . ?
C121 N13 N141 N15 -1.4(13) . . . . ?
Fe1 N13 N141 N15 -166.0(5) . . . . ?
C111 N15 N141 N13 1.3(18) . . . . ?
C151 N15 N141 N13 148.1(15) . . . . ?
C121 N15 N141 N13 0.9(8) . . . . ?
N141 N15 C111 C121 -1(2) . . . . ?
C151 N15 C111 C121 -157.3(17) . . . . ?
N141 N15 C111 C131 177.2(15) . . . . ?
C151 N15 C111 C131 21(2) . . . . ?
C121 N15 C111 C131 178(3) . . . . ?
N141 N15 C111 C151 156.7(18) . . . . ?
C121 N15 C111 C151 157.3(17) . . . . ?
N141 N13 C121 C111 1.4(19) . . . . ?
Fe1 N13 C121 C111 161.3(10) . . . . ?
N141 N13 C121 N15 1.1(10) . . . . ?
Fe1 N13 C121 N15 161.0(7) . . . . ?
N15 C111 C121 N13 -1(2) . . . . ?
C131 C111 C121 N13 -178(2) . . . . ?
C151 C111 C121 N13 -32(3) . . . . ?
C131 C111 C121 N15 -177(4) . . . . ?
C151 C111 C121 N15 -31.6(19) . . . . ?
N15 C111 C131 C141 155(2) . . . . ?
C121 C111 C131 C141 -28(4) . . . . ?
C151 C111 C131 C141 171(2) . . . . ?
C111 C131 C141 C141 10(5) . . . 2_765 ?
C111 N15 C151 C161 -158(2) . . . . ?
N141 N15 C151 C161 51(3) . . . . ?
C121 N15 C151 C161 179.1(17) . . . . ?
N141 N15 C151 C111 -151(2) . . . . ?
C121 N15 C151 C111 -23.1(17) . . . . ?
C22 N23 N24 N25 -0.5(7) . . . . ?
Fe1 N23 N24 N25 176.3(4) . . . . ?
N23 N24 N25 C21 -0.2(9) . . . . ?
N23 N24 N25 C25 163.6(9) . . . . ?
N23 N24 N25 C251 -157.9(17) . . . . ?
N24 N25 C21 C22 0.7(8) . . . . ?
C25 N25 C21 C22 -161.1(11) . . . . ?
C251 N25 C21 C22 156.1(19) . . . . ?
N24 N25 C21 C23 -178.5(6) . . . . ?
C25 N25 C21 C23 19.7(15) . . . . ?
C251 N25 C21 C23 -23(2) . . . . ?
N24 N23 C22 C21 1.0(7) . . . . ?
Fe1 N23 C22 C21 -175.7(4) . . . . ?
N25 C21 C22 N23 -1.0(7) . . . . ?
C23 C21 C22 N23 178.2(6) . . . . ?
N25 C21 C23 C24 -174.7(7) . . . . ?
C22 C21 C23 C24 6.3(10) . . . . ?
C21 C23 C24 C24 179.4(7) . . . 2_766 ?
C21 N25 C25 C26 -124.9(14) . . . . ?
N24 N25 C25 C26 74.0(19) . . . . ?
C21 N25 C251 C261 163(2) . . . . ?
N24 N25 C251 C261 -42(4) . . . . ?
C32 N33 N34 N35 -1.2(6) . . . . ?
Fe1 N33 N34 N35 -173.9(4) . . . . ?
N33 N34 N35 C31 0.5(7) . . . . ?
N33 N34 N35 C35 -179.7(6) . . . . ?
N34 N35 C31 C32 0.4(7) . . . . ?
C35 N35 C31 C32 -179.3(8) . . . . ?
N34 N35 C31 C33 177.0(5) . . . . ?
C35 N35 C31 C33 -2.7(11) . . . . ?
N34 N33 C32 C31 1.5(6) . . . . ?
Fe1 N33 C32 C31 173.6(3) . . . . ?
N35 C31 C32 N33 -1.1(6) . . . . ?
C33 C31 C32 N33 -177.5(5) . . . . ?
N35 C31 C33 C34 -77.8(7) . . . 1_455 ?
C32 C31 C33 C34 97.9(7) . . . 1_455 ?
C31 N35 C35 C361 -88(2) . . . . ?
N34 N35 C35 C361 93(2) . . . . ?
C31 N35 C35 C36 -139.9(16) . . . . ?
N34 N35 C35 C36 40.4(18) . . . . ?
C42 N43 N44 N45 -0.9(6) . . . . ?
Fe1 N43 N44 N45 -169.5(3) . . . . ?
N43 N44 N45 C41 0.6(7) . . . . ?
N43 N44 N45 C45 -179.6(6) . . . . ?
N44 N45 C41 C42 0.0(7) . . . . ?
C45 N45 C41 C42 -179.8(7) . . . . ?
N44 N45 C41 C43 179.8(6) . . . . ?
C45 N45 C41 C43 0.1(11) . . . . ?
N44 N43 C42 C41 0.9(6) . . . . ?
Fe1 N43 C42 C41 169.6(4) . . . . ?
N45 C41 C42 N43 -0.5(7) . . . . ?
C43 C41 C42 N43 179.6(7) . . . . ?
N45 C41 C43 C44 -179.1(7) . . . . ?
C42 C41 C43 C44 0.8(12) . . . . ?
C41 C43 C44 C44 -179.9(9) . . . 2_856 ?
C41 N45 C45 C46 115.3(9) . . . . ?
N44 N45 C45 C46 -64.4(10) . . . . ?
C52 N53 N54 N55 -0.2(5) . . . . ?
Fe1 N53 N54 N55 169.9(3) . . . . ?
N53 N54 N55 C51 0.2(6) . . . . ?
N53 N54 N55 C55 179.7(5) . . . . ?
N54 N55 C51 C52 -0.1(6) . . . . ?
C55 N55 C51 C52 -179.5(6) . . . . ?
N54 N55 C51 C53 -177.7(5) . . . . ?
C55 N55 C51 C53 2.8(9) . . . . ?
N54 N53 C52 C51 0.2(5) . . . . ?
Fe1 N53 C52 C51 -167.9(3) . . . . ?
N55 C51 C52 N53 -0.1(5) . . . . ?
C53 C51 C52 N53 177.5(5) . . . . ?
N55 C51 C53 C54 72.6(7) . . . . ?
C52 C51 C53 C54 -104.4(6) . . . . ?
C33 C34 C54 C53 -177.8(4) 1_655 . . . ?
C51 C53 C54 C34 55.3(7) . . . . ?
N54 N55 C55 C56 -5.0(11) . . . . ?
C51 N55 C55 C56 174.5(8) . . . . ?
C23 C24 C24 C23 180.000(3) . . 2_766 2_766 ?
C3 C4 C4 C3 180.000(1) . . 2_855 2_855 ?
C4 C4 C3 C1 62.2(11) . 2_855 2_855 2_855 ?
C43 C44 C44 C43 180.000(1) . . 2_856 2_856 ?
C11 C13 C14 C14 76.4(17) . . . 2_765 ?
C13 C14 C14 C13 180.000(0) . . 2_765 2_765 ?
C14 C14 C13 C11 -76.4(17) . 2_765 2_765 2_765 ?
C31 C33 C34 C54 -63.8(7) 1_655 1_655 . . ?
C33 C34 C54 C53 -39.5(5) . . . . ?
C34 C54 C53 C51 55.3(7) . . . . ?

_refine_diff_density_max         1.179
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_rb19_138_17_170K
_database_code_depnum_ccdc_archive 'CCDC 1953189'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.5853(3)
_cell_length_b                   12.3116(4)
_cell_length_c                   12.3848(3)
_cell_angle_alpha                84.833(2)
_cell_angle_beta                 74.339(2)
_cell_angle_gamma                73.659(2)
_cell_volume                     1491.14(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(1)
_cell_measurement_reflns_used    6724
_cell_measurement_theta_min      3.5050
_cell_measurement_theta_max      35.2630

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            12419
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.191
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6093
_reflns_number_gt                5171
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6093
_refine_ls_number_parameters     431
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.1018
_refine_ls_wR_factor_ref         0.3227
_refine_ls_wR_factor_gt          0.3040
_refine_ls_goodness_of_fit_ref   1.419
_refine_ls_restrained_S_all      1.512
_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
Fe Fe 0.500000 0.500000 0.500000 0.0251(3) Uani 1 2 d S . P . .
N1A N 0.4604(3) 0.4224(3) 0.3646(2) 0.0336(7) Uani 1 1 d . . . . .
N2A N 0.5351(4) 0.3198(3) 0.3319(3) 0.0501(9) Uani 1 1 d . . . . .
N3A N 0.5142(5) 0.3040(3) 0.2339(3) 0.0496(9) Uani 1 1 d . . . . .
C1A C 0.4257(4) 0.3969(3) 0.2021(3) 0.0360(8) Uani 1 1 d . . . . .
C2A C 0.3928(3) 0.4700(3) 0.2866(3) 0.0320(7) Uani 1 1 d . . . . .
H2A H 0.331575 0.543568 0.290587 0.038 Uiso 1 1 calc R U . . .
C3A C 0.3851(4) 0.4084(4) 0.0932(3) 0.0455(10) Uani 1 1 d . . . . .
H3A1 H 0.296437 0.465979 0.101685 0.055 Uiso 1 1 calc R U . . .
H3A2 H 0.372891 0.335376 0.076736 0.055 Uiso 1 1 calc R U . . .
C4A C 0.4907(4) 0.4429(4) -0.0068(3) 0.0404(9) Uani 1 1 d . . . . .
H4A1 H 0.579328 0.385293 -0.015423 0.049 Uiso 1 1 calc R U . . .
H4A2 H 0.461051 0.443774 -0.076293 0.049 Uiso 1 1 calc R U . . .
C5A C 0.5819(8) 0.1965(5) 0.1780(6) 0.0949(18) Uani 0.394(11) 1 d D U P A 1
H5A1 H 0.609749 0.211217 0.096273 0.114 Uiso 0.394(11) 1 calc R U P A 1
H5A2 H 0.515604 0.150764 0.190955 0.114 Uiso 0.394(11) 1 calc R U P A 1
C6A C 0.7056(15) 0.1279(13) 0.2155(15) 0.0949(18) Uani 0.394(11) 1 d D . P A 1
H6A1 H 0.744852 0.057093 0.173849 0.142 Uiso 0.394(11) 1 calc R U P A 1
H6A2 H 0.773287 0.171333 0.201088 0.142 Uiso 0.394(11) 1 calc R U P A 1
H6A3 H 0.678962 0.110766 0.295950 0.142 Uiso 0.394(11) 1 calc R U P A 1
C7A C 0.5819(8) 0.1965(5) 0.1780(6) 0.0949(18) Uani 0.606(11) 1 d D U P A 2
H7A1 H 0.542072 0.191267 0.115540 0.114 Uiso 0.606(11) 1 calc R U P A 2
H7A2 H 0.569037 0.133384 0.231539 0.114 Uiso 0.606(11) 1 calc R U P A 2
C8A C 0.7318(8) 0.1882(9) 0.1333(9) 0.0949(18) Uani 0.606(11) 1 d D . P A 2
H8A1 H 0.778192 0.115767 0.095419 0.142 Uiso 0.606(11) 1 calc R U P A 2
H8A2 H 0.743790 0.250491 0.079942 0.142 Uiso 0.606(11) 1 calc R U P A 2
H8A3 H 0.770678 0.192773 0.195611 0.142 Uiso 0.606(11) 1 calc R U P A 2
N1B N 0.2956(3) 0.5076(3) 0.6068(3) 0.0377(7) Uani 1 1 d . . . . .
N2B N 0.1884(3) 0.5230(4) 0.5688(3) 0.0517(9) Uani 1 1 d . . . . .
N3B N 0.0821(3) 0.5363(4) 0.6617(4) 0.0619(12) Uani 1 1 d . . . . .
C1B C 0.1202(5) 0.5305(5) 0.7562(4) 0.0651(15) Uani 1 1 d . . . . .
C2B C 0.2576(4) 0.5113(4) 0.7206(4) 0.0524(12) Uani 1 1 d . . . . .
H2B H 0.317564 0.501893 0.767639 0.063 Uiso 1 1 calc R U . . .
C3B C 0.0269(6) 0.5483(5) 0.8744(5) 0.0819(17) Uani 1 1 d D . . B 3
H3B1 H -0.061082 0.604970 0.870261 0.098 Uiso 1 1 d R U . B 3
H3B2 H -0.009088 0.480542 0.894457 0.098 Uiso 0.5 1 d R U P B 3
H3B3 H 0.064735 0.577058 0.925815 0.098 Uiso 0.5 1 d R U P B 3
C4B C -0.0072(11) 0.4388(7) 0.9184(9) 0.0819(17) Uani 0.5 1 d D . P B 3
H4B1 H 0.077027 0.376930 0.915119 0.098 Uiso 0.5 1 calc R U P B 3
H4B2 H -0.060680 0.417303 0.873496 0.098 Uiso 0.5 1 calc R U P B 3
C5B C -0.0905(12) 0.4611(13) 1.0395(9) 0.0819(17) Uani 0.5 1 d . . P B 3
H5B1 H -0.172851 0.527156 1.040879 0.098 Uiso 0.5 1 d R U P B 3
H5B2 H -0.121220 0.390622 1.056157 0.098 Uiso 0.5 1 d R U P B 3
C6B C -0.0579(5) 0.5567(5) 0.6464(5) 0.0734(17) Uani 1 1 d D . . . .
H6B1 H -0.121594 0.546875 0.719269 0.088 Uiso 1 1 calc R U . . .
H6B2 H -0.057954 0.500798 0.593750 0.088 Uiso 1 1 calc R U . . .
C7B C -0.1048(7) 0.6750(5) 0.6010(7) 0.099(3) Uani 1 1 d D . . . .
H7B1 H -0.196679 0.687389 0.591327 0.149 Uiso 1 1 calc R U . . .
H7B2 H -0.105776 0.730120 0.653787 0.149 Uiso 1 1 calc R U . . .
H7B3 H -0.042255 0.684128 0.528501 0.149 Uiso 1 1 calc R U . . .
N1C N 0.5805(3) 0.3331(2) 0.5716(2) 0.0320(7) Uani 1 1 d . . . . .
N2C N 0.5286(4) 0.3053(3) 0.6744(3) 0.0454(9) Uani 1 1 d . . . . .
N3C N 0.6099(4) 0.2051(3) 0.6950(3) 0.0517(10) Uani 1 1 d D . . . .
C1C C 0.7147(5) 0.1695(3) 0.6071(4) 0.0459(10) Uani 1 1 d . . . . .
C2C C 0.6965(4) 0.2539(3) 0.5286(3) 0.0424(9) Uani 1 1 d . . . . .
H2C H 0.755660 0.256231 0.455991 0.051 Uiso 1 1 calc R U . . .
C3C C 0.8272(5) 0.0625(4) 0.6047(5) 0.0615(13) Uani 1 1 d . . . . .
H3C1 H 0.862726 0.059333 0.671458 0.074 Uiso 1 1 calc R U . . .
H3C2 H 0.789889 -0.003453 0.608803 0.074 Uiso 1 1 calc R U . . .
C4C C 0.9421(5) 0.0544(4) 0.5012(5) 0.0632(14) Uani 1 1 d . . . . .
H4C1 H 0.978847 0.120688 0.496769 0.076 Uiso 1 1 calc R U . . .
H4C2 H 0.906670 0.056932 0.434481 0.076 Uiso 1 1 calc R U . . .
C5C C 0.5731(17) 0.1652(9) 0.8153(9) 0.056(3) Uani 0.3 1 d D U P C 11
H5C1 H 0.498191 0.222422 0.862879 0.067 Uiso 0.3 1 calc R U P C 11
H5C2 H 0.652493 0.143560 0.847993 0.067 Uiso 0.3 1 calc R U P C 11
C6C C 0.527(3) 0.0614(17) 0.796(2) 0.072(3) Uani 0.3 1 d D U P C 11
H6C1 H 0.498870 0.024019 0.868505 0.108 Uiso 0.3 1 calc R U P C 11
H6C2 H 0.450746 0.086198 0.761587 0.108 Uiso 0.3 1 calc R U P C 11
H6C3 H 0.603252 0.008254 0.746874 0.108 Uiso 0.3 1 calc R U P C 11
C5C1 C 0.5731(17) 0.1652(9) 0.8153(9) 0.056(3) Uani 0.2 1 d D U P C 12
H5C3 H 0.503170 0.219536 0.869529 0.067 Uiso 0.2 1 calc R U P C 12
H5C4 H 0.648096 0.117165 0.845746 0.067 Uiso 0.2 1 calc R U P C 12
C9C C 0.523(4) 0.110(3) 0.734(3) 0.15(3) Uani 0.2 1 d D . P C 12
H9C1 H 0.474315 0.055733 0.776189 0.228 Uiso 0.2 1 calc R U P C 12
H9C2 H 0.462030 0.167929 0.699277 0.228 Uiso 0.2 1 calc R U P C 12
H9C3 H 0.601545 0.069380 0.676383 0.228 Uiso 0.2 1 calc R U P C 12
C7C C 0.5881(17) 0.1350(11) 0.7985(11) 0.065(3) Uani 0.3 1 d D U P C 13
H7C1 H 0.643121 0.148604 0.846434 0.078 Uiso 0.3 1 calc R U P C 13
H7C2 H 0.622204 0.054232 0.777596 0.078 Uiso 0.3 1 calc R U P C 13
C8C C 0.4403(16) 0.157(2) 0.8671(18) 0.072(3) Uani 0.3 1 d D U P C 13
H8C1 H 0.435111 0.107397 0.933660 0.108 Uiso 0.3 1 calc R U P C 13
H8C2 H 0.405956 0.236266 0.890322 0.108 Uiso 0.3 1 calc R U P C 13
H8C3 H 0.384997 0.141705 0.821347 0.108 Uiso 0.3 1 calc R U P C 13
C7C1 C 0.5881(17) 0.1350(11) 0.7985(11) 0.065(3) Uani 0.2 1 d D U P C 14
H7C3 H 0.667139 0.067471 0.790306 0.078 Uiso 0.2 1 calc R U P C 14
H7C4 H 0.587816 0.179017 0.861654 0.078 Uiso 0.2 1 calc R U P C 14
C10C C 0.473(4) 0.099(3) 0.827(3) 0.072(5) Uiso 0.2 1 d . U P C 14
H10A H 0.470807 0.053893 0.896590 0.107 Uiso 0.2 1 calc R U P C 14
H10B H 0.393493 0.164755 0.838582 0.107 Uiso 0.2 1 calc R U P C 14
H10C H 0.473129 0.052769 0.766952 0.107 Uiso 0.2 1 calc R U P C 14
Cl1 Cl 0.2012(3) 0.13838(18) 1.0780(3) 0.0895(12) Uani 0.5 1 d D . P . .
O11 O 0.2159(10) 0.2151(5) 0.9894(5) 0.176(8) Uani 0.5 1 d D . P . .
O21 O 0.2752(8) 0.1507(6) 1.1508(6) 0.111(4) Uani 0.5 1 d D . P . .
O31 O 0.0647(4) 0.1586(7) 1.1348(8) 0.213(10) Uani 0.5 1 d D . P . .
O41 O 0.2488(8) 0.0291(3) 1.0371(6) 0.109(4) Uani 0.5 1 d D . P . .
Cl2 Cl -0.0645(10) 0.2437(8) 0.8357(7) 0.0690(18) Uani 0.25 1 d D U P D 8
O12 O -0.134(2) 0.2870(14) 0.7572(15) 0.093(2) Uani 0.25 1 d D U P D 8
O22 O -0.032(3) 0.1263(10) 0.846(2) 0.116(5) Uani 0.25 1 d D U P D 8
O32 O -0.1378(16) 0.3045(12) 0.9328(11) 0.093(2) Uani 0.25 1 d D . P D 8
O42 O 0.0640(15) 0.265(2) 0.812(2) 0.131(8) Uani 0.25 1 d D U P D 8
Cl3 Cl -0.051(3) 0.238(2) 0.800(2) 0.0690(18) Uani 0.1 1 d D U P E 9
O13 O -0.002(4) 0.254(3) 0.687(2) 0.093(2) Uani 0.1 1 d D . P E 9
O23 O -0.012(6) 0.124(3) 0.830(4) 0.121(6) Uiso 0.1 1 d D U P E 9
O33 O -0.189(3) 0.289(4) 0.823(4) 0.093(2) Uani 0.1 1 d D U P E 9
O43 O 0.004(5) 0.292(5) 0.863(4) 0.128(9) Uani 0.1 1 d D U P E 9
Cl5 Cl -0.0789(15) 0.2134(11) 0.8087(13) 0.071(3) Uani 0.15 1 d D U P F 10
O15 O -0.148(4) 0.3127(16) 0.769(3) 0.093(2) Uani 0.15 1 d D U P F 10
O25 O -0.101(3) 0.1214(19) 0.766(3) 0.116(5) Uani 0.15 1 d D . P F 10
O35 O -0.117(4) 0.219(3) 0.9244(15) 0.121(6) Uiso 0.15 1 d D . P F 10
O45 O 0.0624(18) 0.197(3) 0.775(3) 0.131(8) Uani 0.15 1 d D U P F 10
N1 N 0.399(2) 0.0646(17) 0.3962(15) 0.190(7) Uani 0.6 1 d D . P G 12
C1 C 0.370(2) 0.1132(17) 0.4784(14) 0.131(3) Uani 0.6 1 d D U P G 12
C2 C 0.3131(19) 0.1810(16) 0.5840(14) 0.131(3) Uani 0.6 1 d D U P G 12
H2D H 0.296357 0.130188 0.648745 0.197 Uiso 0.6 1 calc R U P G 12
H2E H 0.227353 0.236403 0.580221 0.197 Uiso 0.6 1 calc R U P G 12
H2F H 0.378362 0.220651 0.592050 0.197 Uiso 0.6 1 calc R U P G 12
N2 N 0.264(3) 0.030(2) 0.618(2) 0.190(7) Uani 0.4 1 d D . P H 13
C3 C 0.333(3) 0.081(3) 0.562(3) 0.131(3) Uani 0.4 1 d D U P H 13
C4 C 0.420(3) 0.151(2) 0.489(2) 0.131(3) Uani 0.4 1 d D U P H 13
H4A H 0.420301 0.213997 0.531574 0.197 Uiso 0.4 1 calc R U P H 13
H4B H 0.383957 0.180380 0.423969 0.197 Uiso 0.4 1 calc R U P H 13
H4C H 0.513896 0.103297 0.462636 0.197 Uiso 0.4 1 calc R U P H 13


_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
Fe N1A 2.190(3) . ?
Fe N1A 2.190(3) 2_666 ?
Fe N1B 2.191(3) . ?
Fe N1B 2.191(3) 2_666 ?
Fe N1C 2.197(3) 2_666 ?
Fe N1C 2.197(3) . ?
N1A N2A 1.320(5) . ?
N1A C2A 1.350(4) . ?
N2A N3A 1.331(5) . ?
N3A C1A 1.363(6) . ?
N3A C7A 1.452(6) . ?
N3A C5A 1.452(6) . ?
C1A C2A 1.351(6) . ?
C1A C3A 1.506(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.545(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C4A 1.505(8) 2_665 ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.5100(10) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.5098(10) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N1B N2B 1.302(5) . ?
N1B C2B 1.358(5) . ?
N2B N3B 1.360(5) . ?
N3B C1B 1.327(7) . ?
N3B C6B 1.493(6) . ?
C1B C2B 1.358(6) . ?
C1B C3B 1.524(7) . ?
C2B H2B 0.9500 . ?
C3B C5B 1.388(15) 2_567 ?
C3B C4B 1.5093(10) . ?
C3B H3B1 1.0051 . ?
C3B H3B2 0.9960 . ?
C3B H3B3 0.9745 . ?
C4B C5B 1.526(15) . ?
C4B C5B 2.00(2) 2_567 ?
C4B H3B2 0.5677 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 1.0086 . ?
C5B H5B2 0.9950 . ?
C6B C7B 1.510(4) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
N1C N2C 1.300(4) . ?
N1C C2C 1.345(5) . ?
N2C N3C 1.339(5) . ?
N3C C1C 1.330(6) . ?
N3C C7C1 1.481(11) . ?
N3C C7C 1.481(11) . ?
N3C C5C 1.508(11) . ?
N3C C5C1 1.508(11) . ?
N3C C9C 1.65(3) . ?
C1C C2C 1.367(6) . ?
C1C C3C 1.504(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.498(8) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C4C 1.536(8) 2_756 ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.545(10) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
C5C1 C9C 1.537(10) . ?
C5C1 H5C3 0.9900 . ?
C5C1 H5C4 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C7C C8C 1.525(10) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C7C1 C10C 1.35(4) . ?
C7C1 H7C3 0.9900 . ?
C7C1 H7C4 0.9900 . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
Cl1 O21 1.3867(9) . ?
Cl1 O11 1.3872(9) . ?
Cl1 O31 1.3873(9) . ?
Cl1 O41 1.3875(9) . ?
Cl2 O12 1.359(8) . ?
Cl2 O22 1.391(8) . ?
Cl2 O32 1.392(9) . ?
Cl2 O42 1.407(9) . ?
Cl3 O13 1.374(9) . ?
Cl3 O33 1.380(9) . ?
Cl3 O23 1.390(9) . ?
Cl3 O43 1.399(9) . ?
Cl5 O15 1.363(9) . ?
Cl5 O35 1.383(9) . ?
Cl5 O25 1.390(9) . ?
Cl5 O45 1.400(9) . ?
N1 C1 1.152(4) . ?
C1 C2 1.504(4) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
N2 C3 1.148(4) . ?
C3 C4 1.502(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
N1A Fe N1A 180.00(8) . 2_666 ?
N1A Fe N1B 91.52(12) . . ?
N1A Fe N1B 88.48(12) 2_666 . ?
N1A Fe N1B 88.48(12) . 2_666 ?
N1A Fe N1B 91.52(12) 2_666 2_666 ?
N1B Fe N1B 180.0 . 2_666 ?
N1A Fe N1C 88.55(11) . 2_666 ?
N1A Fe N1C 91.45(11) 2_666 2_666 ?
N1B Fe N1C 89.51(12) . 2_666 ?
N1B Fe N1C 90.49(12) 2_666 2_666 ?
N1A Fe N1C 91.45(11) . . ?
N1A Fe N1C 88.55(11) 2_666 . ?
N1B Fe N1C 90.49(12) . . ?
N1B Fe N1C 89.51(12) 2_666 . ?
N1C Fe N1C 180.00(10) 2_666 . ?
N2A N1A C2A 108.7(3) . . ?
N2A N1A Fe 119.0(2) . . ?
C2A N1A Fe 130.3(3) . . ?
N1A N2A N3A 106.8(3) . . ?
N2A N3A C1A 111.2(3) . . ?
N2A N3A C7A 119.3(4) . . ?
C1A N3A C7A 129.5(4) . . ?
N2A N3A C5A 119.3(4) . . ?
C1A N3A C5A 129.5(4) . . ?
C2A C1A N3A 103.9(3) . . ?
C2A C1A C3A 131.5(4) . . ?
N3A C1A C3A 124.5(4) . . ?
N1A C2A C1A 109.4(3) . . ?
N1A C2A H2A 125.3 . . ?
C1A C2A H2A 125.3 . . ?
C1A C3A C4A 113.1(3) . . ?
C1A C3A H3A1 109.0 . . ?
C4A C3A H3A1 109.0 . . ?
C1A C3A H3A2 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
C4A C4A C3A 113.0(4) 2_665 . ?
C4A C4A H4A1 109.0 2_665 . ?
C3A C4A H4A1 109.0 . . ?
C4A C4A H4A2 109.0 2_665 . ?
C3A C4A H4A2 109.0 . . ?
H4A1 C4A H4A2 107.8 . . ?
N3A C5A C6A 114.8(7) . . ?
N3A C5A H5A1 108.6 . . ?
C6A C5A H5A1 108.6 . . ?
N3A C5A H5A2 108.6 . . ?
C6A C5A H5A2 108.6 . . ?
H5A1 C5A H5A2 107.6 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N3A C7A C8A 109.0(6) . . ?
N3A C7A H7A1 109.9 . . ?
C8A C7A H7A1 109.9 . . ?
N3A C7A H7A2 109.9 . . ?
C8A C7A H7A2 109.9 . . ?
H7A1 C7A H7A2 108.3 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2B N1B C2B 109.6(3) . . ?
N2B N1B Fe 124.0(3) . . ?
C2B N1B Fe 126.0(3) . . ?
N1B N2B N3B 105.0(3) . . ?
C1B N3B N2B 112.9(4) . . ?
C1B N3B C6B 128.8(4) . . ?
N2B N3B C6B 118.3(4) . . ?
N3B C1B C2B 103.5(4) . . ?
N3B C1B C3B 126.6(5) . . ?
C2B C1B C3B 129.9(5) . . ?
N1B C2B C1B 109.1(4) . . ?
N1B C2B H2B 125.5 . . ?
C1B C2B H2B 125.5 . . ?
C5B C3B C4B 87.0(9) 2_567 . ?
C5B C3B C1B 116.1(6) 2_567 . ?
C4B C3B C1B 109.2(6) . . ?
C5B C3B H3B1 125.5 2_567 . ?
C4B C3B H3B1 107.0 . . ?
C1B C3B H3B1 108.4 . . ?
C5B C3B H3B2 97.9 2_567 . ?
C4B C3B H3B2 11.3 . . ?
C1B C3B H3B2 107.0 . . ?
H3B1 C3B H3B2 97.7 . . ?
C5B C3B H3B3 25.5 2_567 . ?
C4B C3B H3B3 111.0 . . ?
C1B C3B H3B3 113.3 . . ?
H3B1 C3B H3B3 107.8 . . ?
H3B2 C3B H3B3 121.1 . . ?
C3B C4B C5B 105.8(9) . . ?
C3B C4B H3B2 20.2 . . ?
C5B C4B H3B2 109.6 . . ?
C5B C4B H3B2 63.4 2_567 . ?
C3B C4B H4B1 110.6 . . ?
C5B C4B H4B1 110.6 . . ?
C5B C4B H4B1 86.4 2_567 . ?
H3B2 C4B H4B1 124.3 . . ?
C3B C4B H4B2 110.6 . . ?
C5B C4B H4B2 110.6 . . ?
C5B C4B H4B2 154.5 2_567 . ?
H3B2 C4B H4B2 91.1 . . ?
H4B1 C4B H4B2 108.7 . . ?
C3B C5B C4B 120.8(10) 2_567 . ?
C3B C5B H5B1 117.7 2_567 . ?
C4B C5B H5B1 109.0 . . ?
C4B C5B H5B1 90.9 2_567 . ?
C3B C5B H5B2 98.1 2_567 . ?
C4B C5B H5B2 99.7 . . ?
C4B C5B H5B2 147.1 2_567 . ?
H5B1 C5B H5B2 108.4 . . ?
N3B C6B C7B 110.2(4) . . ?
N3B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
N3B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2C N1C C2C 109.4(3) . . ?
N2C N1C Fe 121.6(2) . . ?
C2C N1C Fe 128.1(3) . . ?
N1C N2C N3C 106.4(3) . . ?
C1C N3C N2C 111.8(3) . . ?
C1C N3C C7C1 121.5(5) . . ?
N2C N3C C7C1 126.6(6) . . ?
C1C N3C C7C 121.5(5) . . ?
N2C N3C C7C 126.6(6) . . ?
C1C N3C C5C 134.1(6) . . ?
N2C N3C C5C 113.6(6) . . ?
C1C N3C C5C1 134.1(6) . . ?
N2C N3C C5C1 113.6(6) . . ?
C1C N3C C9C 110.7(14) . . ?
N2C N3C C9C 110.9(16) . . ?
C5C1 N3C C9C 58.0(8) . . ?
N3C C1C C2C 104.0(3) . . ?
N3C C1C C3C 124.9(4) . . ?
C2C C1C C3C 131.0(4) . . ?
N1C C2C C1C 108.3(4) . . ?
N1C C2C H2C 125.8 . . ?
C1C C2C H2C 125.8 . . ?
C4C C3C C1C 112.6(4) . . ?
C4C C3C H3C1 109.1 . . ?
C1C C3C H3C1 109.1 . . ?
C4C C3C H3C2 109.1 . . ?
C1C C3C H3C2 109.1 . . ?
H3C1 C3C H3C2 107.8 . . ?
C3C C4C C4C 112.8(6) . 2_756 ?
C3C C4C H4C1 109.0 . . ?
C4C C4C H4C1 109.0 2_756 . ?
C3C C4C H4C2 109.0 . . ?
C4C C4C H4C2 109.0 2_756 . ?
H4C1 C4C H4C2 107.8 . . ?
N3C C5C C6C 98.5(12) . . ?
N3C C5C H5C1 112.1 . . ?
C6C C5C H5C1 112.1 . . ?
N3C C5C H5C2 112.1 . . ?
C6C C5C H5C2 112.1 . . ?
H5C1 C5C H5C2 109.7 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N3C C5C1 C9C 65.7(14) . . ?
N3C C5C1 H5C3 117.2 . . ?
C9C C5C1 H5C3 117.2 . . ?
N3C C5C1 H5C4 117.2 . . ?
C9C C5C1 H5C4 117.2 . . ?
H5C3 C5C1 H5C4 114.2 . . ?
C5C1 C9C N3C 56.3(8) . . ?
C5C1 C9C H9C1 109.5 . . ?
N3C C9C H9C1 165.8 . . ?
C5C1 C9C H9C2 109.5 . . ?
N3C C9C H9C2 78.0 . . ?
H9C1 C9C H9C2 109.5 . . ?
C5C1 C9C H9C3 109.5 . . ?
N3C C9C H9C3 78.0 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
N3C C7C C8C 114.9(12) . . ?
N3C C7C H7C1 108.6 . . ?
C8C C7C H7C1 108.6 . . ?
N3C C7C H7C2 108.6 . . ?
C8C C7C H7C2 108.6 . . ?
H7C1 C7C H7C2 107.5 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C10C C7C1 N3C 117(2) . . ?
C10C C7C1 H7C3 108.0 . . ?
N3C C7C1 H7C3 108.0 . . ?
C10C C7C1 H7C4 108.0 . . ?
N3C C7C1 H7C4 108.0 . . ?
H7C3 C7C1 H7C4 107.2 . . ?
C7C1 C10C H10A 109.5 . . ?
C7C1 C10C H10B 109.5 . . ?
H10A C10C H10B 109.5 . . ?
C7C1 C10C H10C 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
O21 Cl1 O11 109.50(9) . . ?
O21 Cl1 O31 109.49(9) . . ?
O11 Cl1 O31 109.45(9) . . ?
O21 Cl1 O41 109.52(9) . . ?
O11 Cl1 O41 109.45(9) . . ?
O31 Cl1 O41 109.41(9) . . ?
O12 Cl2 O22 114.5(11) . . ?
O12 Cl2 O32 105.7(10) . . ?
O22 Cl2 O32 116.6(11) . . ?
O12 Cl2 O42 113.7(11) . . ?
O22 Cl2 O42 102.2(11) . . ?
O32 Cl2 O42 103.8(10) . . ?
O13 Cl3 O33 105.4(12) . . ?
O13 Cl3 O23 111.2(13) . . ?
O33 Cl3 O23 116.2(14) . . ?
O13 Cl3 O43 111.9(13) . . ?
O33 Cl3 O43 107.6(13) . . ?
O23 Cl3 O43 104.6(12) . . ?
O15 Cl5 O35 107.0(12) . . ?
O15 Cl5 O25 110.8(12) . . ?
O35 Cl5 O25 114.7(13) . . ?
O15 Cl5 O45 112.8(13) . . ?
O35 Cl5 O45 106.9(13) . . ?
O25 Cl5 O45 104.7(12) . . ?
N1 C1 C2 172(2) . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
N2 C3 C4 178(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A N2A N3A 0.2(5) . . . . ?
Fe N1A N2A N3A -165.3(3) . . . . ?
N1A N2A N3A C1A 0.2(5) . . . . ?
N1A N2A N3A C7A -178.8(5) . . . . ?
N1A N2A N3A C5A -178.8(5) . . . . ?
N2A N3A C1A C2A -0.5(5) . . . . ?
C7A N3A C1A C2A 178.4(6) . . . . ?
C5A N3A C1A C2A 178.4(6) . . . . ?
N2A N3A C1A C3A 177.3(4) . . . . ?
C7A N3A C1A C3A -3.8(8) . . . . ?
C5A N3A C1A C3A -3.8(8) . . . . ?
N2A N1A C2A C1A -0.5(4) . . . . ?
Fe N1A C2A C1A 162.8(3) . . . . ?
N3A C1A C2A N1A 0.6(4) . . . . ?
C3A C1A C2A N1A -177.0(4) . . . . ?
C2A C1A C3A C4A 95.9(5) . . . . ?
N3A C1A C3A C4A -81.2(5) . . . . ?
C1A C3A C4A C4A -62.6(6) . . . 2_665 ?
N2A N3A C5A C6A -20.2(12) . . . . ?
C1A N3A C5A C6A 161.0(11) . . . . ?
N2A N3A C7A C8A -71.5(8) . . . . ?
C1A N3A C7A C8A 109.7(7) . . . . ?
C2B N1B N2B N3B -0.1(5) . . . . ?
Fe N1B N2B N3B -172.7(3) . . . . ?
N1B N2B N3B C1B 0.5(6) . . . . ?
N1B N2B N3B C6B 179.6(4) . . . . ?
N2B N3B C1B C2B -0.7(7) . . . . ?
C6B N3B C1B C2B -179.7(5) . . . . ?
N2B N3B C1B C3B 176.3(5) . . . . ?
C6B N3B C1B C3B -2.6(10) . . . . ?
N2B N1B C2B C1B -0.4(6) . . . . ?
Fe N1B C2B C1B 172.0(4) . . . . ?
N3B C1B C2B N1B 0.6(6) . . . . ?
C3B C1B C2B N1B -176.2(6) . . . . ?
N3B C1B C3B C5B -179.4(9) . . . 2_567 ?
C2B C1B C3B C5B -3.1(12) . . . 2_567 ?
N3B C1B C3B C4B 84.4(8) . . . . ?
C2B C1B C3B C4B -99.4(9) . . . . ?
C5B C3B C4B C5B 58.8(11) 2_567 . . . ?
C1B C3B C4B C5B 175.5(8) . . . . ?
C1B C3B C4B C5B 116.6(7) . . . 2_567 ?
C3B C4B C5B C3B -83.9(13) . . . 2_567 ?
C5B C4B C5B C3B -47.0(10) 2_567 . . 2_567 ?
C3B C4B C5B C4B -36.9(7) . . . 2_567 ?
C5B C4B C5B C4B 0.000(1) 2_567 . . 2_567 ?
C1B N3B C6B C7B 106.5(7) . . . . ?
N2B N3B C6B C7B -72.5(7) . . . . ?
C2C N1C N2C N3C -2.5(5) . . . . ?
Fe N1C N2C N3C -173.0(3) . . . . ?
N1C N2C N3C C1C 1.2(5) . . . . ?
N1C N2C N3C C7C1 -175.6(11) . . . . ?
N1C N2C N3C C7C -175.6(11) . . . . ?
N1C N2C N3C C5C 174.0(8) . . . . ?
N1C N2C N3C C5C1 174.0(8) . . . . ?
N1C N2C N3C C9C -122.9(10) . . . . ?
N2C N3C C1C C2C 0.6(6) . . . . ?
C7C1 N3C C1C C2C 177.5(11) . . . . ?
C7C N3C C1C C2C 177.5(11) . . . . ?
C5C N3C C1C C2C -170.3(9) . . . . ?
C5C1 N3C C1C C2C -170.3(9) . . . . ?
C9C N3C C1C C2C 124.8(14) . . . . ?
N2C N3C C1C C3C 177.5(5) . . . . ?
C7C1 N3C C1C C3C -5.6(13) . . . . ?
C7C N3C C1C C3C -5.6(13) . . . . ?
C5C N3C C1C C3C 6.6(12) . . . . ?
C5C1 N3C C1C C3C 6.6(12) . . . . ?
C9C N3C C1C C3C -58.4(15) . . . . ?
N2C N1C C2C C1C 2.9(5) . . . . ?
Fe N1C C2C C1C 172.6(3) . . . . ?
N3C C1C C2C N1C -2.1(5) . . . . ?
C3C C1C C2C N1C -178.7(5) . . . . ?
N3C C1C C3C C4C -170.6(5) . . . . ?
C2C C1C C3C C4C 5.3(9) . . . . ?
C1C C3C C4C C4C 179.5(6) . . . 2_756 ?
C1C N3C C5C C6C -75.8(16) . . . . ?
N2C N3C C5C C6C 113.4(11) . . . . ?
C1C N3C C5C1 C9C -89(2) . . . . ?
N2C N3C C5C1 C9C 101(2) . . . . ?
C1C N3C C9C C5C1 129.8(10) . . . . ?
N2C N3C C9C C5C1 -105.5(11) . . . . ?
C1C N3C C7C C8C -153.3(13) . . . . ?
N2C N3C C7C C8C 23(2) . . . . ?
C1C N3C C7C1 C10C -116(2) . . . . ?
N2C N3C C7C1 C10C 60(3) . . . . ?
C3C C4C C4C C3C 180.000(1) . . 2_756 2_756 ?
C4B C5B C3B C1B -176.7(10) . . 2_567 2_567 ?
C1B C3B C4B C4B 147.0(5) . . . 2_567 ?
C1B C3B C4B C5B 175.5(8) . . . . ?
C3A C4A C4A C3A 180.000(0) . . 2_665 2_665 ?

_refine_diff_density_max         1.484
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_rb19_138_17b_80K
_database_code_depnum_ccdc_archive 'CCDC 1953190'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.4994(2)
_cell_length_b                   12.2450(4)
_cell_length_c                   12.1324(3)
_cell_angle_alpha                84.628(2)
_cell_angle_beta                 73.424(2)
_cell_angle_gamma                72.557(2)
_cell_volume                     1426.18(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(1)
_cell_measurement_reflns_used    7781
_cell_measurement_theta_min      3.5010
_cell_measurement_theta_max      35.9240

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.421
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            11877
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.244
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5813
_reflns_number_gt                5086
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5813
_refine_ls_number_parameters     422
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.3481
_refine_ls_wR_factor_gt          0.3319
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_restrained_S_all      1.776
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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
Fe Fe 0.500000 0.500000 0.500000 0.02096(16) Uani 1 2 d S . P . .
N1A N 0.4633(3) 0.4300(3) 0.3736(3) 0.0259(6) Uani 1 1 d . . . . .
N2A N 0.5360(4) 0.3245(3) 0.3399(3) 0.0347(7) Uani 1 1 d . . . . .
N3A N 0.5090(4) 0.3105(3) 0.2415(3) 0.0349(7) Uani 1 1 d . . . . .
C1A C 0.4190(4) 0.4047(3) 0.2115(3) 0.0281(7) Uani 1 1 d . . . . .
C2A C 0.3902(3) 0.4813(3) 0.2972(3) 0.0251(7) Uani 1 1 d . . . . .
H2A H 0.329778 0.557019 0.302292 0.030 Uiso 1 1 calc R U . . .
C3A C 0.3754(4) 0.4189(4) 0.1033(3) 0.0327(8) Uani 1 1 d . . . . .
H3A1 H 0.288697 0.482540 0.112982 0.039 Uiso 1 1 calc R U . . .
H3A2 H 0.354716 0.348238 0.089951 0.039 Uiso 1 1 calc R U . . .
C4A C 0.4854(4) 0.4438(3) -0.0042(3) 0.0310(8) Uani 1 1 d . . . . .
H4A1 H 0.572720 0.380867 -0.013742 0.037 Uiso 1 1 calc R U . . .
H4A2 H 0.452450 0.445798 -0.073334 0.037 Uiso 1 1 calc R U . . .
C5A C 0.5747(5) 0.1995(4) 0.1843(5) 0.0537(13) Uani 0.343(10) 1 d D . P A 1
H5A1 H 0.605121 0.213859 0.100567 0.064 Uiso 0.343(10) 1 calc R U P A 1
H5A2 H 0.503080 0.158851 0.197000 0.064 Uiso 0.343(10) 1 calc R U P A 1
C6A C 0.6972(16) 0.1201(13) 0.2201(16) 0.079(3) Uani 0.343(10) 1 d D . P A 1
H6A1 H 0.731419 0.049239 0.175826 0.119 Uiso 0.343(10) 1 calc R U P A 1
H6A2 H 0.771153 0.157329 0.205475 0.119 Uiso 0.343(10) 1 calc R U P A 1
H6A3 H 0.668695 0.102096 0.302303 0.119 Uiso 0.343(10) 1 calc R U P A 1
C7A C 0.5747(5) 0.1995(4) 0.1843(5) 0.0537(13) Uani 0.657(10) 1 d D . P A 2
H7A1 H 0.531180 0.195201 0.122987 0.064 Uiso 0.657(10) 1 calc R U P A 2
H7A2 H 0.561204 0.137216 0.240615 0.064 Uiso 0.657(10) 1 calc R U P A 2
C8A C 0.7277(6) 0.1848(7) 0.1329(9) 0.079(3) Uani 0.657(10) 1 d D . P A 2
H8A1 H 0.771369 0.110498 0.094670 0.119 Uiso 0.657(10) 1 calc R U P A 2
H8A2 H 0.740575 0.246123 0.076577 0.119 Uiso 0.657(10) 1 calc R U P A 2
H8A3 H 0.770530 0.188272 0.193934 0.119 Uiso 0.657(10) 1 calc R U P A 2
N1B N 0.3093(3) 0.5104(3) 0.6011(3) 0.0265(6) Uani 1 1 d . . . . .
N2B N 0.2033(3) 0.5157(4) 0.5629(3) 0.0506(11) Uani 1 1 d . . . . .
N3B N 0.0925(4) 0.5309(5) 0.6570(3) 0.0599(13) Uani 1 1 d . . . . .
C1B C 0.1262(4) 0.5349(4) 0.7542(4) 0.0405(10) Uani 1 1 d . . . . .
C2B C 0.2659(4) 0.5230(3) 0.7182(3) 0.0313(8) Uani 1 1 d . . . . .
H2B H 0.322939 0.523473 0.766381 0.038 Uiso 1 1 calc R U . . .
C3B C 0.0285(4) 0.5505(4) 0.8720(4) 0.0461(11) Uani 1 1 d D . . B -3
H3B1 H -0.059465 0.607178 0.867816 0.055 Uiso 1 1 d R U . C -3
H3B2 H -0.007471 0.482748 0.892005 0.055 Uiso 0.5 1 d R U P D -3
H3B3 H 0.066351 0.579262 0.923368 0.055 Uiso 0.5 1 d R U P E -3
C4B C 0.0100(9) 0.4351(5) 0.9153(7) 0.042(2) Uani 0.5 1 d D . P B -3
H4B1 H 0.100614 0.381153 0.918019 0.050 Uiso 0.5 1 calc R U P F -3
H4B2 H -0.026625 0.403938 0.862411 0.050 Uiso 0.5 1 calc R U P G -3
C5B C -0.0908(8) 0.4476(9) 1.0354(8) 0.043(2) Uani 0.5 1 d . . P B -3
H5B1 H -0.173077 0.513655 1.036747 0.051 Uiso 0.5 1 d R U P H -3
H5B2 H -0.121442 0.377125 1.052020 0.051 Uiso 0.5 1 d R U P I -3
C6B C -0.0497(5) 0.5537(6) 0.6425(5) 0.0651(16) Uani 1 1 d D . . . .
H6B1 H -0.048267 0.496313 0.589430 0.078 Uiso 1 1 calc R U . . .
H6B2 H -0.113901 0.543929 0.717802 0.078 Uiso 1 1 calc R U . . .
C7B C -0.1035(7) 0.6703(6) 0.5967(7) 0.087(2) Uani 1 1 d D . . . .
H7B1 H -0.196738 0.680029 0.589111 0.130 Uiso 1 1 calc R U . . .
H7B2 H -0.107461 0.727703 0.649690 0.130 Uiso 1 1 calc R U . . .
H7B3 H -0.041779 0.680052 0.521223 0.130 Uiso 1 1 calc R U . . .
N1C N 0.5737(3) 0.3451(2) 0.5666(3) 0.0251(6) Uani 1 1 d . . . . .
N2C N 0.5140(3) 0.3149(3) 0.6709(3) 0.0362(8) Uani 1 1 d . . . . .
N3C N 0.5949(4) 0.2141(3) 0.6933(3) 0.0429(9) Uani 1 1 d D . . . .
C1C C 0.7089(4) 0.1774(4) 0.6042(4) 0.0397(9) Uani 1 1 d . . . . .
C2C C 0.6946(4) 0.2627(3) 0.5245(3) 0.0341(8) Uani 1 1 d . . . . .
H2C H 0.758532 0.264521 0.451392 0.041 Uiso 1 1 calc R U . . .
C3C C 0.8222(5) 0.0678(4) 0.6062(5) 0.0511(12) Uani 1 1 d . . . . .
H3C1 H 0.784346 0.001929 0.611826 0.061 Uiso 1 1 calc R U . . .
H3C2 H 0.855722 0.066447 0.674851 0.061 Uiso 1 1 calc R U . . .
C4C C 0.9421(5) 0.0564(4) 0.4993(5) 0.0515(12) Uani 1 1 d . . . . .
H4C1 H 0.980361 0.121988 0.494025 0.062 Uiso 1 1 calc R U . . .
H4C2 H 0.908357 0.058443 0.430635 0.062 Uiso 1 1 calc R U . . .
C5C C 0.5590(7) 0.1619(5) 0.8103(5) 0.0188(12) Uiso 0.3 1 d D . P J 11
H5C1 H 0.507106 0.222214 0.868582 0.023 Uiso 0.3 1 calc R U P K 11
H5C2 H 0.644261 0.115994 0.831013 0.023 Uiso 0.3 1 calc R U P L 11
C6C C 0.469(2) 0.0851(18) 0.805(2) 0.069(4) Uiso 0.3 1 d D . P J 11
H6C1 H 0.442865 0.048738 0.879741 0.104 Uiso 0.3 1 calc R U P M 11
H6C2 H 0.385379 0.131652 0.783837 0.104 Uiso 0.3 1 calc R U P N 11
H6C3 H 0.521850 0.025961 0.746456 0.104 Uiso 0.3 1 calc R U P O 11
C5C1 C 0.5590(7) 0.1619(5) 0.8103(5) 0.0188(12) Uiso 0.2 1 d D . P J 12
H5C3 H 0.479959 0.215701 0.862928 0.023 Uiso 0.2 1 calc R U P P 12
H5C4 H 0.639320 0.140408 0.843287 0.023 Uiso 0.2 1 calc R U P Q 12
C9C C 0.520(2) 0.0548(13) 0.7904(18) 0.030(4) Uiso 0.2 1 d D . P J 12
H9C1 H 0.494972 0.015343 0.863997 0.044 Uiso 0.2 1 calc R U P R 12
H9C2 H 0.441079 0.077890 0.757118 0.044 Uiso 0.2 1 calc R U P S 12
H9C3 H 0.599389 0.003095 0.737607 0.044 Uiso 0.2 1 calc R U P T 12
C7C C 0.5398(17) 0.1270(11) 0.7720(12) 0.097(5) Uiso 0.3 1 d D . P J 13
H7C1 H 0.615128 0.075622 0.802367 0.116 Uiso 0.3 1 calc R U P U 13
H7C2 H 0.510582 0.079750 0.727511 0.116 Uiso 0.3 1 calc R U P V 13
C8C C 0.4169(19) 0.1810(18) 0.8731(16) 0.069(4) Uiso 0.3 1 d D . P J 13
H8C1 H 0.385187 0.120487 0.921584 0.104 Uiso 0.3 1 calc R U P W 13
H8C2 H 0.445699 0.226457 0.918602 0.104 Uiso 0.3 1 calc R U P X 13
H8C3 H 0.341114 0.230586 0.843719 0.104 Uiso 0.3 1 calc R U P Y 13
C7C1 C 0.5398(17) 0.1270(11) 0.7720(12) 0.097(5) Uiso 0.2 1 d D . P J 14
H7C3 H 0.439141 0.140777 0.783225 0.116 Uiso 0.2 1 calc R U P Z 14
H7C4 H 0.590187 0.047758 0.745128 0.116 Uiso 0.2 1 calc R U P A 14
C10C C 0.571(3) 0.152(3) 0.877(2) 0.067(8) Uiso 0.2 1 d D . P J 14
H10A H 0.541285 0.101573 0.939587 0.101 Uiso 0.2 1 calc R U P B 14
H10B H 0.671456 0.140320 0.861125 0.101 Uiso 0.2 1 calc R U P C 14
H10C H 0.522217 0.232226 0.898767 0.101 Uiso 0.2 1 calc R U P D 14
Cl1 Cl 0.2035(3) 0.13554(17) 1.0830(3) 0.0585(11) Uani 0.441(5) 1 d D . P E 6
O11 O 0.2213(9) 0.2103(5) 0.9905(4) 0.123(6) Uani 0.441(5) 1 d D . P E 6
O21 O 0.2784(7) 0.1473(6) 1.1565(6) 0.106(5) Uani 0.441(5) 1 d D . P E 6
O31 O 0.0640(3) 0.1605(5) 1.1418(7) 0.113(5) Uani 0.441(5) 1 d D . P E 6
O41 O 0.2505(6) 0.0239(3) 1.0435(6) 0.072(3) Uani 0.441(5) 1 d D . P E 6
Cl4 Cl 0.175(3) 0.179(2) 1.183(4) 0.058 Uani 0.059(3) 1 d D . P E -7
O14 O 0.115(9) 0.294(2) 1.185(9) 0.20(11) Uiso 0.059(3) 1 d D . P E -7
O24 O 0.284(6) 0.150(8) 1.235(7) 0.113 Uani 0.059(3) 1 d D . P E -7
O34 O 0.075(6) 0.126(7) 1.247(7) 0.113 Uani 0.059(3) 1 d D . P E -7
O44 O 0.227(9) 0.120(7) 1.080(5) 0.113 Uani 0.059(3) 1 d D . P E -7
Cl2 Cl -0.0683(5) 0.2416(4) 0.8402(6) 0.074(2) Uani 0.25 1 d D . P F 8
O12 O -0.1546(14) 0.2828(11) 0.7737(13) 0.092(5) Uani 0.25 1 d D . P F 8
O22 O -0.0365(17) 0.1219(7) 0.8569(15) 0.091(6) Uiso 0.25 1 d D . P F 8
O32 O -0.1296(13) 0.2940(11) 0.9496(9) 0.092(5) Uani 0.25 1 d D . P F 8
O42 O 0.0624(9) 0.2593(10) 0.8153(14) 0.072 Uani 0.25 1 d D . P F 8
Cl3 Cl -0.0801(12) 0.2283(8) 0.8282(15) 0.074 Uani 0.1 1 d D . P G 9
O13 O -0.142(3) 0.3037(19) 0.758(2) 0.092 Uani 0.1 1 d D . P G 9
O23 O 0.015(2) 0.1314(18) 0.766(3) 0.092 Uani 0.1 1 d D . P G 9
O33 O -0.183(2) 0.185(2) 0.906(2) 0.092 Uani 0.1 1 d D . P G 9
O43 O -0.013(3) 0.257(2) 0.899(2) 0.072 Uani 0.1 1 d D . P G 9
Cl5 Cl -0.0905(8) 0.2022(6) 0.8230(10) 0.074 Uani 0.15 1 d D . P H 10
O15 O -0.098(2) 0.2938(14) 0.7526(18) 0.092 Uani 0.15 1 d D . P H 10
O25 O -0.1782(19) 0.1406(14) 0.805(2) 0.092 Uani 0.15 1 d D . P H 10
O35 O -0.1527(19) 0.2406(17) 0.9379(12) 0.092 Uani 0.15 1 d D . P H 10
O45 O 0.0250(15) 0.1161(12) 0.837(2) 0.072 Uani 0.15 1 d D . P H 10
N1 N 0.4081(19) 0.0626(17) 0.3944(13) 0.157(8) Uiso 0.534(15) 1 d D . P I 12
C1 C 0.362(2) 0.1085(16) 0.4817(13) 0.121(7) Uiso 0.534(15) 1 d D . P I 12
C2 C 0.2966(18) 0.1719(12) 0.5931(12) 0.125(9) Uani 0.534(15) 1 d D . P I 12
H2D H 0.301419 0.249355 0.564382 0.188 Uiso 0.534(15) 1 d R U P I 12
H2E H 0.364539 0.138636 0.636376 0.188 Uiso 0.534(15) 1 d R U P I 12
H2F H 0.204256 0.175621 0.642936 0.188 Uiso 0.534(15) 1 d R U P I 12
N2 N 0.274(2) 0.0199(16) 0.6155(18) 0.157 Uiso 0.466(10) 1 d D . P I 13
C3 C 0.330(2) 0.0823(17) 0.5611(19) 0.121 Uiso 0.466(10) 1 d D . P I 13
C4 C 0.404(2) 0.1633(14) 0.4907(15) 0.096(6) Uani 0.466(10) 1 d D . P I 13
H4A H 0.321497 0.222878 0.526462 0.145 Uiso 0.466(10) 1 d R U P I 13
H4B H 0.442003 0.187627 0.411613 0.145 Uiso 0.466(10) 1 d R U P I 13
H4C H 0.472925 0.150758 0.532958 0.145 Uiso 0.466(10) 1 d R U P I 13


_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
Fe N1B 2.001(3) . ?
Fe N1B 2.001(3) 2_666 ?
Fe N1A 2.004(3) 2_666 ?
Fe N1A 2.004(3) . ?
Fe N1C 2.010(3) . ?
Fe N1C 2.010(3) 2_666 ?
N1A N2A 1.322(4) . ?
N1A C2A 1.360(4) . ?
N2A N3A 1.340(5) . ?
N3A C1A 1.349(5) . ?
N3A C7A 1.465(5) . ?
N3A C5A 1.465(5) . ?
C1A C2A 1.373(5) . ?
C1A C3A 1.489(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.552(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C4A 1.514(7) 2_665 ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.5100(10) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.5097(10) . ?
C7A H7A1 0.9901 . ?
C7A H7A2 0.9901 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N1B N2B 1.305(4) . ?
N1B C2B 1.371(5) . ?
N2B N3B 1.358(5) . ?
N3B C1B 1.333(6) . ?
N3B C6B 1.493(6) . ?
C1B C2B 1.372(5) . ?
C1B C3B 1.493(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.5091(10) . ?
C3B H3B1 0.9863 . ?
C3B H3B2 0.9935 . ?
C3B H3B3 0.9683 . ?
C4B C5B 1.526(11) . ?
C4B H3B2 0.6233 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9886 . ?
C5B H5B2 0.9926 . ?
C6B C7B 1.488(9) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
N1C N2C 1.314(4) . ?
N1C C2C 1.359(4) . ?
N2C N3C 1.327(5) . ?
N3C C1C 1.354(6) . ?
N3C C5C1 1.495(5) . ?
N3C C5C 1.495(5) . ?
N3C C7C1 1.499(7) . ?
N3C C7C 1.499(7) . ?
C1C C2C 1.360(6) . ?
C1C C3C 1.506(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.510(7) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C4C 1.545(8) 2_756 ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.536(9) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
C5C1 C9C 1.543(9) . ?
C5C1 H5C3 0.9900 . ?
C5C1 H5C4 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C7C C8C 1.531(10) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C7C1 C10C 1.482(10) . ?
C7C1 H7C3 0.9900 . ?
C7C1 H7C4 0.9900 . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
Cl1 O11 1.3864(9) . ?
Cl1 O31 1.3872(9) . ?
Cl1 O41 1.3875(9) . ?
Cl1 O21 1.3878(9) . ?
Cl4 O14 1.354(8) . ?
Cl4 O44 1.387(8) . ?
Cl4 O24 1.404(8) . ?
Cl4 O34 1.410(8) . ?
Cl2 O12 1.339(7) . ?
Cl2 O42 1.397(7) . ?
Cl2 O22 1.410(7) . ?
Cl2 O32 1.418(7) . ?
Cl3 O13 1.347(7) . ?
Cl3 O43 1.381(7) . ?
Cl3 O23 1.411(8) . ?
Cl3 O33 1.419(8) . ?
Cl5 O15 1.341(7) . ?
Cl5 O45 1.388(7) . ?
Cl5 O35 1.417(8) . ?
Cl5 O25 1.424(7) . ?
N1 C1 1.153(4) . ?
C1 C2 1.500(4) . ?
C2 H2D 0.9896 . ?
C2 H2E 0.9743 . ?
C2 H2F 0.9760 . ?
N2 C3 1.149(4) . ?
C3 C4 1.499(4) . ?
C4 H4A 0.9692 . ?
C4 H4B 0.9836 . ?
C4 H4C 0.9677 . ?

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
N1B Fe N1B 180.0 . 2_666 ?
N1B Fe N1A 88.64(9) . 2_666 ?
N1B Fe N1A 91.36(9) 2_666 2_666 ?
N1B Fe N1A 91.36(9) . . ?
N1B Fe N1A 88.64(9) 2_666 . ?
N1A Fe N1A 180.0 2_666 . ?
N1B Fe N1C 90.45(9) . . ?
N1B Fe N1C 89.55(9) 2_666 . ?
N1A Fe N1C 88.42(9) 2_666 . ?
N1A Fe N1C 91.58(9) . . ?
N1B Fe N1C 89.55(9) . 2_666 ?
N1B Fe N1C 90.45(9) 2_666 2_666 ?
N1A Fe N1C 91.58(9) 2_666 2_666 ?
N1A Fe N1C 88.42(9) . 2_666 ?
N1C Fe N1C 180.0 . 2_666 ?
N2A N1A C2A 109.6(3) . . ?
N2A N1A Fe 119.9(2) . . ?
C2A N1A Fe 129.2(3) . . ?
N1A N2A N3A 106.0(3) . . ?
N2A N3A C1A 112.2(3) . . ?
N2A N3A C7A 118.3(4) . . ?
C1A N3A C7A 129.5(4) . . ?
N2A N3A C5A 118.3(4) . . ?
C1A N3A C5A 129.5(4) . . ?
N3A C1A C2A 104.0(3) . . ?
N3A C1A C3A 125.2(4) . . ?
C2A C1A C3A 130.6(4) . . ?
N1A C2A C1A 108.2(3) . . ?
N1A C2A H2A 125.9 . . ?
C1A C2A H2A 125.9 . . ?
C1A C3A C4A 113.8(3) . . ?
C1A C3A H3A1 108.8 . . ?
C4A C3A H3A1 108.8 . . ?
C1A C3A H3A2 108.8 . . ?
C4A C3A H3A2 108.8 . . ?
H3A1 C3A H3A2 107.7 . . ?
C4A C4A C3A 112.5(4) 2_665 . ?
C4A C4A H4A1 109.1 2_665 . ?
C3A C4A H4A1 109.1 . . ?
C4A C4A H4A2 109.1 2_665 . ?
C3A C4A H4A2 109.1 . . ?
H4A1 C4A H4A2 107.8 . . ?
N3A C5A C6A 117.5(7) . . ?
N3A C5A H5A1 107.9 . . ?
C6A C5A H5A1 107.9 . . ?
N3A C5A H5A2 107.9 . . ?
C6A C5A H5A2 107.9 . . ?
H5A1 C5A H5A2 107.2 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N3A C7A C8A 109.6(4) . . ?
N3A C7A H7A1 109.7 . . ?
C8A C7A H7A1 109.7 . . ?
N3A C7A H7A2 109.7 . . ?
C8A C7A H7A2 109.7 . . ?
H7A1 C7A H7A2 108.2 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2B N1B C2B 109.3(3) . . ?
N2B N1B Fe 124.1(3) . . ?
C2B N1B Fe 126.4(3) . . ?
N1B N2B N3B 105.8(3) . . ?
C1B N3B N2B 112.6(4) . . ?
C1B N3B C6B 127.3(4) . . ?
N2B N3B C6B 119.7(4) . . ?
N3B C1B C2B 103.8(4) . . ?
N3B C1B C3B 125.8(4) . . ?
C2B C1B C3B 130.5(4) . . ?
N1B C2B C1B 108.5(4) . . ?
N1B C2B H2B 125.7 . . ?
C1B C2B H2B 125.7 . . ?
C1B C3B C4B 107.9(5) . . ?
C1B C3B H3B1 108.7 . . ?
C4B C3B H3B1 112.6 . . ?
C1B C3B H3B2 108.8 . . ?
C4B C3B H3B2 16.4 . . ?
H3B1 C3B H3B2 97.5 . . ?
C1B C3B H3B3 110.3 . . ?
C4B C3B H3B3 109.0 . . ?
H3B1 C3B H3B3 108.3 . . ?
H3B2 C3B H3B3 122.0 . . ?
C3B C4B C5B 109.5(6) . . ?
C3B C4B H3B2 26.8 . . ?
C5B C4B H3B2 104.5 . . ?
C3B C4B H4B1 109.8 . . ?
C5B C4B H4B1 109.8 . . ?
H3B2 C4B H4B1 133.6 . . ?
C3B C4B H4B2 109.8 . . ?
C5B C4B H4B2 109.8 . . ?
H3B2 C4B H4B2 87.9 . . ?
H4B1 C4B H4B2 108.2 . . ?
C4B C5B H5B1 109.8 . . ?
C4B C5B H5B2 107.4 . . ?
H5B1 C5B H5B2 108.3 . . ?
C7B C6B N3B 113.3(5) . . ?
C7B C6B H6B1 108.9 . . ?
N3B C6B H6B1 108.9 . . ?
C7B C6B H6B2 108.9 . . ?
N3B C6B H6B2 108.9 . . ?
H6B1 C6B H6B2 107.7 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2C N1C C2C 108.7(3) . . ?
N2C N1C Fe 121.7(2) . . ?
C2C N1C Fe 129.0(3) . . ?
N1C N2C N3C 106.9(3) . . ?
N2C N3C C1C 111.7(3) . . ?
N2C N3C C5C1 119.2(4) . . ?
C1C N3C C5C1 128.9(4) . . ?
N2C N3C C5C 119.2(4) . . ?
C1C N3C C5C 128.9(4) . . ?
N2C N3C C7C1 122.8(7) . . ?
C1C N3C C7C1 118.8(7) . . ?
N2C N3C C7C 122.8(7) . . ?
C1C N3C C7C 118.8(7) . . ?
N3C C1C C2C 103.9(3) . . ?
N3C C1C C3C 123.8(4) . . ?
C2C C1C C3C 132.2(4) . . ?
N1C C2C C1C 108.7(4) . . ?
N1C C2C H2C 125.6 . . ?
C1C C2C H2C 125.6 . . ?
C1C C3C C4C 111.4(4) . . ?
C1C C3C H3C1 109.3 . . ?
C4C C3C H3C1 109.3 . . ?
C1C C3C H3C2 109.3 . . ?
C4C C3C H3C2 109.3 . . ?
H3C1 C3C H3C2 108.0 . . ?
C3C C4C C4C 111.5(5) . 2_756 ?
C3C C4C H4C1 109.3 . . ?
C4C C4C H4C1 109.3 2_756 . ?
C3C C4C H4C2 109.3 . . ?
C4C C4C H4C2 109.3 2_756 . ?
H4C1 C4C H4C2 108.0 . . ?
N3C C5C C6C 106.4(10) . . ?
N3C C5C H5C1 110.4 . . ?
C6C C5C H5C1 110.4 . . ?
N3C C5C H5C2 110.4 . . ?
C6C C5C H5C2 110.4 . . ?
H5C1 C5C H5C2 108.6 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N3C C5C1 C9C 104.5(9) . . ?
N3C C5C1 H5C3 110.9 . . ?
C9C C5C1 H5C3 110.9 . . ?
N3C C5C1 H5C4 110.9 . . ?
C9C C5C1 H5C4 110.9 . . ?
H5C3 C5C1 H5C4 108.9 . . ?
C5C1 C9C H9C1 109.5 . . ?
C5C1 C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C5C1 C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
N3C C7C C8C 112.9(12) . . ?
N3C C7C H7C1 109.0 . . ?
C8C C7C H7C1 109.0 . . ?
N3C C7C H7C2 109.0 . . ?
C8C C7C H7C2 109.0 . . ?
H7C1 C7C H7C2 107.8 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C10C C7C1 N3C 98.1(16) . . ?
C10C C7C1 H7C3 112.2 . . ?
N3C C7C1 H7C3 112.2 . . ?
C10C C7C1 H7C4 112.2 . . ?
N3C C7C1 H7C4 112.2 . . ?
H7C3 C7C1 H7C4 109.8 . . ?
C7C1 C10C H10A 109.5 . . ?
C7C1 C10C H10B 109.5 . . ?
H10A C10C H10B 109.5 . . ?
C7C1 C10C H10C 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
O11 Cl1 O31 109.54(9) . . ?
O11 Cl1 O41 109.55(9) . . ?
O31 Cl1 O41 109.42(9) . . ?
O11 Cl1 O21 109.48(9) . . ?
O31 Cl1 O21 109.41(9) . . ?
O41 Cl1 O21 109.43(9) . . ?
O14 Cl4 O44 120.8(13) . . ?
O14 Cl4 O24 110.8(12) . . ?
O44 Cl4 O24 105.7(11) . . ?
O14 Cl4 O34 108.5(12) . . ?
O44 Cl4 O34 103.0(11) . . ?
O24 Cl4 O34 107.1(12) . . ?
O12 Cl2 O42 122.7(9) . . ?
O12 Cl2 O22 113.9(8) . . ?
O42 Cl2 O22 101.9(8) . . ?
O12 Cl2 O32 108.9(8) . . ?
O42 Cl2 O32 99.9(7) . . ?
O22 Cl2 O32 108.1(9) . . ?
O13 Cl3 O43 123.4(11) . . ?
O13 Cl3 O23 110.7(11) . . ?
O43 Cl3 O23 105.8(10) . . ?
O13 Cl3 O33 107.5(10) . . ?
O43 Cl3 O33 103.3(10) . . ?
O23 Cl3 O33 104.4(10) . . ?
O15 Cl5 O45 129.6(11) . . ?
O15 Cl5 O35 108.6(10) . . ?
O45 Cl5 O35 100.4(9) . . ?
O15 Cl5 O25 108.6(9) . . ?
O45 Cl5 O25 103.2(9) . . ?
O35 Cl5 O25 103.5(10) . . ?
N1 C1 C2 177(2) . . ?
C1 C2 H2D 98.9 . . ?
C1 C2 H2E 102.3 . . ?
H2D C2 H2E 110.7 . . ?
C1 C2 H2F 125.1 . . ?
H2D C2 H2F 110.2 . . ?
H2E C2 H2F 108.9 . . ?
N2 C3 C4 179(3) . . ?
C3 C4 H4A 85.2 . . ?
C3 C4 H4B 143.8 . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4C 95.9 . . ?
H4A C4 H4C 110.4 . . ?
H4B C4 H4C 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A N2A N3A 0.6(4) . . . . ?
Fe N1A N2A N3A -167.7(2) . . . . ?
N1A N2A N3A C1A -0.7(4) . . . . ?
N1A N2A N3A C7A -179.1(4) . . . . ?
N1A N2A N3A C5A -179.1(4) . . . . ?
N2A N3A C1A C2A 0.5(4) . . . . ?
C7A N3A C1A C2A 178.7(4) . . . . ?
C5A N3A C1A C2A 178.7(4) . . . . ?
N2A N3A C1A C3A 175.9(3) . . . . ?
C7A N3A C1A C3A -5.9(6) . . . . ?
C5A N3A C1A C3A -5.9(6) . . . . ?
N2A N1A C2A C1A -0.3(4) . . . . ?
Fe N1A C2A C1A 166.6(2) . . . . ?
N3A C1A C2A N1A -0.1(4) . . . . ?
C3A C1A C2A N1A -175.1(3) . . . . ?
N3A C1A C3A C4A -76.7(5) . . . . ?
C2A C1A C3A C4A 97.4(5) . . . . ?
C1A C3A C4A C4A -63.4(5) . . . 2_665 ?
N2A N3A C5A C6A -16.7(12) . . . . ?
C1A N3A C5A C6A 165.2(11) . . . . ?
N2A N3A C7A C8A -71.4(7) . . . . ?
C1A N3A C7A C8A 110.5(6) . . . . ?
C2B N1B N2B N3B -0.5(5) . . . . ?
Fe N1B N2B N3B -175.4(3) . . . . ?
N1B N2B N3B C1B -0.2(6) . . . . ?
N1B N2B N3B C6B 173.1(5) . . . . ?
N2B N3B C1B C2B 0.8(6) . . . . ?
C6B N3B C1B C2B -172.0(6) . . . . ?
N2B N3B C1B C3B -179.9(4) . . . . ?
C6B N3B C1B C3B 7.4(9) . . . . ?
N2B N1B C2B C1B 1.0(5) . . . . ?
Fe N1B C2B C1B 175.7(3) . . . . ?
N3B C1B C2B N1B -1.1(5) . . . . ?
C3B C1B C2B N1B 179.7(4) . . . . ?
N3B C1B C3B C4B 82.7(7) . . . . ?
C2B C1B C3B C4B -98.2(7) . . . . ?
C1B C3B C4B C5B -179.4(6) . . . . ?
C1B N3B C6B C7B 100.2(7) . . . . ?
N2B N3B C6B C7B -72.1(7) . . . . ?
C2C N1C N2C N3C -1.1(5) . . . . ?
Fe N1C N2C N3C -173.6(3) . . . . ?
N1C N2C N3C C1C 0.4(5) . . . . ?
N1C N2C N3C C5C1 175.2(4) . . . . ?
N1C N2C N3C C5C 175.2(4) . . . . ?
N1C N2C N3C C7C1 -150.5(9) . . . . ?
N1C N2C N3C C7C -150.5(9) . . . . ?
N2C N3C C1C C2C 0.4(5) . . . . ?
C5C1 N3C C1C C2C -173.7(5) . . . . ?
C5C N3C C1C C2C -173.7(5) . . . . ?
C7C1 N3C C1C C2C 152.6(9) . . . . ?
C7C N3C C1C C2C 152.6(9) . . . . ?
N2C N3C C1C C3C 177.7(5) . . . . ?
C5C1 N3C C1C C3C 3.6(9) . . . . ?
C5C N3C C1C C3C 3.6(9) . . . . ?
C7C1 N3C C1C C3C -30.1(11) . . . . ?
C7C N3C C1C C3C -30.1(11) . . . . ?
N2C N1C C2C C1C 1.4(5) . . . . ?
Fe N1C C2C C1C 173.2(3) . . . . ?
N3C C1C C2C N1C -1.1(5) . . . . ?
C3C C1C C2C N1C -178.0(5) . . . . ?
N3C C1C C3C C4C -174.2(5) . . . . ?
C2C C1C C3C C4C 2.3(8) . . . . ?
C1C C3C C4C C4C -179.5(6) . . . 2_756 ?
N2C N3C C5C C6C 92.2(11) . . . . ?
C1C N3C C5C C6C -94.1(11) . . . . ?
N2C N3C C5C1 C9C 113.1(9) . . . . ?
C1C N3C C5C1 C9C -73.1(10) . . . . ?
N2C N3C C7C C8C -34.9(18) . . . . ?
C1C N3C C7C C8C 176.1(12) . . . . ?
N2C N3C C7C1 C10C -98.5(15) . . . . ?
C1C N3C C7C1 C10C 112.5(15) . . . . ?
C3C C4C C4C C3C 180.000(2) . . 2_756 2_756 ?
C3B C4B C5B C3B -81.9(9) . . . 2_567 ?
C4B C5B C3B C1B 178.3(6) . . 2_567 2_567 ?
C1B C3B C4B C4B 148.2(4) . . . 2_567 ?
C1B C3B C4B C5B -179.4(6) . . . . ?
C3A C4A C4A C3A 180.000(1) . . 2_665 2_665 ?

_refine_diff_density_max         1.793
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_rb19_55_15a_9_80k
_database_code_depnum_ccdc_archive 'CCDC 1953186'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5034(4)
_cell_length_b                   12.4324(4)
_cell_length_c                   19.9466(6)
_cell_angle_alpha                76.225(3)
_cell_angle_beta                 75.945(3)
_cell_angle_gamma                83.381(3)
_cell_volume                     2915.88(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(1)
_cell_measurement_reflns_used    7229
_cell_measurement_theta_min      3.6160
_cell_measurement_theta_max      72.4690

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.430
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            20297
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.651
_diffrn_reflns_theta_max         73.878
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11299
_reflns_number_gt                8025
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11299
_refine_ls_number_parameters     786
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1075
_refine_ls_wR_factor_ref         0.3362
_refine_ls_wR_factor_gt          0.3032
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.328
_refine_ls_shift/su_max          0.001
_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 1.20333(5) 0.20660(6) 0.24390(4) 0.0330(2) Uani 1 1 d . . . . .
N3 N 1.3070(4) 0.0752(4) 0.2044(2) 0.0461(10) Uani 1 1 d . . . . .
N4 N 1.4031(4) 0.0429(4) 0.2226(3) 0.0531(11) Uani 1 1 d . . . . .
N5 N 1.4546(5) -0.0269(4) 0.1817(3) 0.0646(14) Uani 1 1 d . . . . .
C1 C 1.3937(7) -0.0406(6) 0.1365(4) 0.0657(17) Uani 1 1 d . . . . .
C2 C 1.3003(6) 0.0256(7) 0.1524(3) 0.0667(17) Uani 1 1 d . . . . .
H2 H 1.239724 0.035340 0.130165 0.080 Uiso 1 1 calc R U . . .
C3 C 1.4347(9) -0.1087(7) 0.0816(4) 0.098(3) Uani 1 1 d D . . . .
H3A H 1.371370 -0.122779 0.063851 0.118 Uiso 1 1 calc R U . . .
H3B H 1.466179 -0.181259 0.103919 0.118 Uiso 1 1 calc R U . . .
C4 C 1.5207(6) -0.0542(4) 0.0200(3) 0.091(3) Uani 1 1 d D . . . .
H4A H 1.584653 -0.041493 0.037604 0.109 Uiso 1 1 calc R U . . .
H4B H 1.546639 -0.105166 -0.012734 0.109 Uiso 1 1 calc R U . . .
C5 C 1.5679(7) -0.0731(7) 0.1874(4) 0.094(3) Uani 1 1 d D . . . .
H5A H 1.622356 -0.015903 0.165244 0.113 Uiso 1 1 calc R U . A 3
H5B H 1.589277 -0.136784 0.164088 0.113 Uiso 1 1 calc R U . A 3
C6 C 1.562(2) -0.109(3) 0.2655(5) 0.099(4) Uani 0.44(3) 1 d D U P B 3
H6A H 1.632710 -0.145276 0.273555 0.148 Uiso 0.44(3) 1 calc R U P B 3
H6B H 1.503661 -0.162075 0.286835 0.148 Uiso 0.44(3) 1 calc R U P B 3
H6C H 1.544096 -0.044655 0.287062 0.148 Uiso 0.44(3) 1 calc R U P B 3
C61 C 1.5765(16) -0.1628(17) 0.2515(9) 0.099(4) Uani 0.56(3) 1 d D U P B 4
H61A H 1.548310 -0.133175 0.294222 0.148 Uiso 0.56(3) 1 calc R U P B 4
H61B H 1.653914 -0.189497 0.248850 0.148 Uiso 0.56(3) 1 calc R U P B 4
H61C H 1.532709 -0.224372 0.253251 0.148 Uiso 0.56(3) 1 calc R U P B 4
N13 N 1.2039(5) 0.2863(4) 0.1363(3) 0.0546(12) Uani 1 1 d . . . . .
N15 N 1.2756(7) 0.3626(7) 0.0301(3) 0.109(3) Uani 1 1 d D . . . .
N14 N 1.2830(10) 0.3298(12) 0.0961(6) 0.075(3) Uani 0.603(9) 1 d . U P C 11
C11 C 1.1450(11) 0.3593(12) 0.0369(5) 0.070(3) Uani 0.603(9) 1 d D U P C 11
C12 C 1.1120(11) 0.3073(10) 0.1037(7) 0.063(3) Uani 0.603(9) 1 d . U P C 11
H12 H 1.038783 0.287139 0.126301 0.075 Uiso 0.603(9) 1 calc R U P C 11
C13 C 1.0940(13) 0.4117(15) -0.0248(6) 0.141(11) Uani 0.603(9) 1 d D . P C 11
H13A H 1.135699 0.476365 -0.053639 0.169 Uiso 0.603(9) 1 calc R U P C 11
H13B H 1.099532 0.357621 -0.054936 0.169 Uiso 0.603(9) 1 calc R U P C 11
C14 C 0.9750(10) 0.4490(5) -0.0017(8) 0.163(13) Uani 0.603(9) 1 d D . P C 11
H14A H 0.935918 0.406172 0.044556 0.196 Uiso 0.603(9) 1 calc R U P C 11
H14B H 0.931221 0.460022 -0.038295 0.196 Uiso 0.603(9) 1 calc R U P C 11
C15 C 1.3764(11) 0.3727(13) -0.0294(7) 0.128(3) Uani 0.603(9) 1 d D U P C 11
H15A H 1.420565 0.301092 -0.027381 0.154 Uiso 0.603(9) 1 calc R U P C 11
H15B H 1.355089 0.394892 -0.075714 0.154 Uiso 0.603(9) 1 calc R U P C 11
C16 C 1.4415(10) 0.4600(13) -0.0200(9) 0.128(3) Uani 0.603(9) 1 d D U P C 11
H16A H 1.390876 0.514832 0.001687 0.193 Uiso 0.603(9) 1 calc R U P C 11
H16B H 1.484024 0.496843 -0.066262 0.193 Uiso 0.603(9) 1 calc R U P C 11
H16C H 1.492055 0.425350 0.010697 0.193 Uiso 0.603(9) 1 calc R U P C 11
N141 N 1.3066(10) 0.2820(11) 0.0879(7) 0.042(3) Uiso 0.397(9) 1 d . U P C 12
C111 C 1.1931(14) 0.4026(11) 0.0347(7) 0.047(3) Uiso 0.397(9) 1 d D U P C 12
C121 C 1.1442(15) 0.3574(16) 0.1025(9) 0.059(4) Uiso 0.397(9) 1 d . U P C 12
H121 H 1.070129 0.377756 0.123324 0.071 Uiso 0.397(9) 1 calc R U P C 12
C131 C 1.1627(11) 0.4955(13) -0.0223(8) 0.067(4) Uiso 0.397(9) 1 d D . P C 12
H13C H 1.175269 0.566419 -0.011917 0.081 Uiso 0.397(9) 1 calc R U P C 12
H13D H 1.213859 0.488959 -0.067772 0.081 Uiso 0.397(9) 1 calc R U P C 12
C141 C 1.0467(8) 0.502(4) -0.0319(6) 0.136(13) Uiso 0.397(9) 1 d D . P C 12
H14C H 1.040300 0.439204 -0.053377 0.164 Uiso 0.397(9) 1 calc R U P C 12
H14D H 1.035779 0.570974 -0.066749 0.164 Uiso 0.397(9) 1 calc R U P C 12
C151 C 1.3358(15) 0.4297(17) -0.0389(9) 0.127(6) Uiso 0.397(9) 1 d D U P C 12
H15C H 1.346924 0.504589 -0.033583 0.153 Uiso 0.397(9) 1 calc R U P C 12
H15D H 1.293367 0.437755 -0.075887 0.153 Uiso 0.397(9) 1 calc R U P C 12
C161 C 1.4449(13) 0.368(2) -0.0583(11) 0.128(3) Uani 0.397(9) 1 d D U P C 12
H16D H 1.482297 0.353133 -0.018926 0.193 Uiso 0.397(9) 1 calc R U P C 12
H16E H 1.490905 0.412165 -0.100480 0.193 Uiso 0.397(9) 1 calc R U P C 12
H16F H 1.432855 0.297095 -0.068336 0.193 Uiso 0.397(9) 1 calc R U P C 12
N23 N 1.1023(3) 0.3398(4) 0.2811(2) 0.0427(9) Uani 1 1 d . . . . .
N24 N 1.0376(5) 0.4076(5) 0.2463(3) 0.0632(14) Uani 1 1 d . . . . .
N25 N 0.9838(5) 0.4763(5) 0.2891(4) 0.0753(17) Uani 1 1 d D . . . .
C21 C 1.0124(5) 0.4515(5) 0.3503(4) 0.0572(14) Uani 1 1 d . . . . .
C22 C 1.0900(4) 0.3646(5) 0.3453(3) 0.0483(12) Uani 1 1 d . . . . .
H22 H 1.128527 0.327936 0.380782 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9652(6) 0.5109(6) 0.4093(4) 0.0708(19) Uani 1 1 d . . . . .
H23A H 0.972919 0.591585 0.390972 0.085 Uiso 1 1 calc R U . . .
H23B H 0.885524 0.498390 0.426685 0.085 Uiso 1 1 calc R U . . .
C24 C 1.0224(5) 0.4714(6) 0.4693(4) 0.0651(17) Uani 1 1 d . . . . .
H24A H 1.102034 0.483764 0.451435 0.078 Uiso 1 1 calc R U . . .
H24B H 1.014982 0.390542 0.486983 0.078 Uiso 1 1 calc R U . . .
C25 C 0.9265(9) 0.5785(9) 0.2569(8) 0.086(3) Uani 0.755(13) 1 d D U P D 1
H25A H 0.978028 0.620148 0.215491 0.103 Uiso 0.755(13) 1 calc R U P D 1
H25B H 0.900639 0.626270 0.291647 0.103 Uiso 0.755(13) 1 calc R U P D 1
C26 C 0.8299(13) 0.5491(11) 0.2341(11) 0.166(11) Uani 0.755(13) 1 d D . P D 1
H26A H 0.853492 0.539034 0.185268 0.248 Uiso 0.755(13) 1 calc R U P D 1
H26B H 0.771809 0.609027 0.236623 0.248 Uiso 0.755(13) 1 calc R U P D 1
H26C H 0.801340 0.480157 0.265374 0.248 Uiso 0.755(13) 1 calc R U P D 1
C251 C 0.8770(12) 0.538(2) 0.2782(17) 0.080(6) Uiso 0.245(13) 1 d D U P D 2
H25C H 0.876231 0.611540 0.289770 0.096 Uiso 0.245(13) 1 calc R U P D 2
H25D H 0.878201 0.552122 0.227079 0.096 Uiso 0.245(13) 1 calc R U P D 2
C261 C 0.769(2) 0.489(3) 0.318(2) 0.166(11) Uani 0.245(13) 1 d D . P D 2
H26D H 0.718956 0.545708 0.337702 0.248 Uiso 0.245(13) 1 calc R U P D 2
H26E H 0.782519 0.426937 0.356259 0.248 Uiso 0.245(13) 1 calc R U P D 2
H26F H 0.736513 0.462330 0.285426 0.248 Uiso 0.245(13) 1 calc R U P D 2
N33 N 1.0537(4) 0.1310(4) 0.2537(2) 0.0467(10) Uani 1 1 d . . . . .
N34 N 1.0447(4) 0.0650(5) 0.2116(3) 0.0651(15) Uani 1 1 d . . . . .
N35 N 0.9387(4) 0.0432(6) 0.2279(3) 0.0686(16) Uani 1 1 d . . . . .
C31 C 0.8784(4) 0.0930(5) 0.2786(3) 0.0481(12) Uani 1 1 d . . . . .
C32 C 0.9527(4) 0.1501(5) 0.2938(3) 0.0440(11) Uani 1 1 d . . . . .
H32 H 0.936184 0.196050 0.327253 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7555(4) 0.0871(6) 0.3062(3) 0.0535(14) Uani 1 1 d . . . . .
H33A H 0.734631 0.108482 0.352630 0.064 Uiso 1 1 calc R U . . .
H33B H 0.735856 0.009587 0.313705 0.064 Uiso 1 1 calc R U . . .
C34 C 1.6891(4) 0.1630(5) 0.2558(3) 0.0517(13) Uani 1 1 d . . . . .
H34A H 1.711073 0.142547 0.209110 0.062 Uiso 1 1 calc R U . . .
H34B H 1.609593 0.150445 0.274721 0.062 Uiso 1 1 calc R U . . .
C35 C 0.9023(6) -0.0277(7) 0.1876(5) 0.088(3) Uani 1 1 d D . . . .
H35A H 0.888544 0.018734 0.142367 0.106 Uiso 1 1 calc R U . E 15
H35B H 0.832296 -0.060567 0.215401 0.106 Uiso 1 1 calc R U . E 15
C36 C 0.9883(12) -0.1187(13) 0.1725(11) 0.127(9) Uani 0.70(3) 1 d D . P F 15
H36A H 1.042990 -0.090818 0.129104 0.190 Uiso 0.70(3) 1 calc R U P F 15
H36B H 0.953026 -0.180981 0.166240 0.190 Uiso 0.70(3) 1 calc R U P F 15
H36C H 1.024963 -0.143683 0.212150 0.190 Uiso 0.70(3) 1 calc R U P F 15
C361 C 0.909(3) -0.1446(13) 0.2298(17) 0.096(11) Uiso 0.30(3) 1 d D . P F 16
H36D H 0.979636 -0.160121 0.243967 0.144 Uiso 0.30(3) 1 calc R U P F 16
H36E H 0.902276 -0.196134 0.200890 0.144 Uiso 0.30(3) 1 calc R U P F 16
H36F H 0.848316 -0.153768 0.272136 0.144 Uiso 0.30(3) 1 calc R U P F 16
N43 N 1.2160(3) 0.1231(4) 0.3491(2) 0.0417(9) Uani 1 1 d . . . . .
N44 N 1.1336(4) 0.1044(4) 0.4050(3) 0.0544(11) Uani 1 1 d . . . . .
N45 N 1.1785(5) 0.0657(5) 0.4617(3) 0.0645(14) Uani 1 1 d . . . . .
C41 C 1.2884(6) 0.0584(6) 0.4437(4) 0.0649(17) Uani 1 1 d . . . . .
C42 C 1.3121(5) 0.0959(5) 0.3710(3) 0.0536(13) Uani 1 1 d . . . . .
H42 H 1.384026 0.101799 0.341234 0.064 Uiso 1 1 calc R U . . .
C43 C 1.3537(7) 0.0168(8) 0.4975(4) 0.098(3) Uani 1 1 d D . . . .
H43A H 1.333530 -0.059399 0.522643 0.118 Uiso 1 1 calc R U . . .
H43B H 1.335616 0.064235 0.532696 0.118 Uiso 1 1 calc R U . . .
C44 C 1.4755(7) 0.0156(12) 0.4660(6) 0.152(7) Uani 1 1 d D . . . .
H44A H 1.497751 0.089248 0.436874 0.182 Uiso 1 1 calc R U . . .
H44B H 1.498756 -0.040708 0.436775 0.182 Uiso 1 1 calc R U . . .
C45 C 1.1080(9) 0.0372(9) 0.5333(4) 0.096(3) Uani 1 1 d . . . . .
H45A H 1.155258 0.005270 0.567328 0.115 Uiso 1 1 calc R U . . .
H45B H 1.058412 -0.020343 0.534774 0.115 Uiso 1 1 calc R U . . .
C46 C 1.0402(9) 0.1338(8) 0.5557(4) 0.092(3) Uani 1 1 d . . . . .
H46A H 1.088836 0.190345 0.555571 0.139 Uiso 1 1 calc R U . . .
H46B H 0.994895 0.110010 0.603478 0.139 Uiso 1 1 calc R U . . .
H46C H 0.992148 0.165024 0.522712 0.139 Uiso 1 1 calc R U . . .
N53 N 1.3461(3) 0.2924(4) 0.2380(2) 0.0409(9) Uani 1 1 d . . . . .
N54 N 1.3436(4) 0.3421(4) 0.2902(2) 0.0464(10) Uani 1 1 d . . . . .
N55 N 1.4473(4) 0.3735(4) 0.2807(3) 0.0494(10) Uani 1 1 d . . . . .
C51 C 1.5160(4) 0.3439(5) 0.2229(3) 0.0486(12) Uani 1 1 d . . . . .
C52 C 1.4501(4) 0.2922(4) 0.1954(3) 0.0438(11) Uani 1 1 d . . . . .
H52 H 1.472783 0.261841 0.154407 0.053 Uiso 1 1 calc R U . . .
C53 C 1.6373(5) 0.3624(5) 0.1978(3) 0.0570(14) Uani 1 1 d . . . . .
H53A H 1.649109 0.440309 0.196556 0.068 Uiso 1 1 calc R U . . .
H53B H 1.663001 0.350217 0.149068 0.068 Uiso 1 1 calc R U . . .
C54 C 1.7058(5) 0.2845(5) 0.2459(4) 0.0565(14) Uani 1 1 d . . . . .
H54A H 1.785022 0.297179 0.225591 0.068 Uiso 1 1 calc R U . . .
H54B H 1.686583 0.303985 0.292944 0.068 Uiso 1 1 calc R U . . .
C55 C 1.4716(5) 0.4308(7) 0.3294(4) 0.0689(18) Uani 1 1 d . . . . .
H55A H 1.508701 0.499162 0.302267 0.083 Uiso 1 1 calc R U . . .
H55B H 1.523674 0.383041 0.355738 0.083 Uiso 1 1 calc R U . . .
C56 C 1.3713(8) 0.4612(9) 0.3811(5) 0.099(3) Uani 1 1 d . . . . .
H56A H 1.316831 0.503363 0.355455 0.148 Uiso 1 1 calc R U . . .
H56B H 1.391762 0.506603 0.409493 0.148 Uiso 1 1 calc R U . . .
H56C H 1.339542 0.393543 0.412325 0.148 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71626(15) 0.30216(14) 0.45805(10) 0.0740(5) Uani 1 1 d D . . . .
O11 O 0.7946(5) 0.2093(4) 0.4714(4) 0.103(3) Uani 0.705(8) 1 d D U P G 5
O12 O 0.6987(5) 0.3640(5) 0.5129(3) 0.099(3) Uani 0.705(8) 1 d D . P G 5
O13 O 0.7588(6) 0.3735(5) 0.39016(19) 0.127(5) Uani 0.705(8) 1 d D . P G 5
O14 O 0.6128(3) 0.2620(5) 0.4571(4) 0.094(2) Uani 0.705(8) 1 d D . P G 5
O111 O 0.695(3) 0.402(3) 0.425(2) 0.136(11) Uiso 0.295(8) 1 d . . P G 6
O121 O 0.791(2) 0.235(2) 0.4368(15) 0.099(3) Uani 0.295(8) 1 d . U P G 6
O131 O 0.808(5) 0.350(4) 0.488(3) 0.22(2) Uiso 0.295(8) 1 d . . P G 6
O141 O 0.6511(16) 0.2433(18) 0.5337(13) 0.094(2) Uani 0.295(8) 1 d . . P G 6
Cl2 Cl 0.76881(16) 0.20167(15) 0.03531(9) 0.0721(5) Uani 1 1 d D . . . .
O21 O 0.8191(14) 0.2259(17) 0.0876(7) 0.104(5) Uiso 0.234(16) 1 d D U P H 7
O22 O 0.6516(3) 0.1924(17) 0.0638(8) 0.15(2) Uani 0.234(16) 1 d D . P H 7
O23 O 0.8177(16) 0.0984(8) 0.0172(10) 0.20(3) Uiso 0.234(16) 1 d D . P H 7
O24 O 0.7868(15) 0.2900(10) -0.0274(6) 0.16(2) Uiso 0.234(16) 1 d D . P H 7
O211 O 0.8383(8) 0.2253(9) 0.0786(4) 0.098(2) Uani 0.766(16) 1 d . U P H 8
O221 O 0.6889(10) 0.2868(11) 0.0249(5) 0.138(6) Uani 0.766(16) 1 d . . P H 8
O231 O 0.7256(12) 0.0988(9) 0.0699(6) 0.133(5) Uani 0.766(16) 1 d . . P H 8
O241 O 0.8347(9) 0.1894(8) -0.0329(4) 0.107(4) Uani 0.766(16) 1 d . . P H 8
N69 N 0.1230(10) 0.7097(10) 0.3021(7) 0.062(3) Uani 0.471(7) 1 d . . P . .
C68 C 0.2477(10) 0.8208(10) 0.3366(7) 0.056(3) Uani 0.471(7) 1 d . . P . .
H68A H 0.324866 0.800106 0.316768 0.084 Uiso 0.471(7) 1 calc R U P . .
H68B H 0.234623 0.805046 0.388397 0.084 Uiso 0.471(7) 1 calc R U P . .
H68C H 0.232120 0.900122 0.318696 0.084 Uiso 0.471(7) 1 calc R U P . .
C69 C 0.1779(8) 0.7592(8) 0.3166(6) 0.040(2) Uani 0.471(7) 1 d . . P . .
N79 N 0.4147(12) 0.6400(10) 0.2053(9) 0.088(4) Uani 0.510(7) 1 d . . P . .
C78 C 0.2554(11) 0.5829(8) 0.1664(6) 0.054(3) Uani 0.510(7) 1 d . . P . .
H78A H 0.260002 0.501954 0.173295 0.080 Uiso 0.510(7) 1 calc R U P . .
H78B H 0.259380 0.616773 0.116239 0.080 Uiso 0.510(7) 1 calc R U P . .
H78C H 0.185261 0.607217 0.194822 0.080 Uiso 0.510(7) 1 calc R U P . .
C79 C 0.3409(11) 0.6147(8) 0.1870(7) 0.060(3) Uani 0.510(7) 1 d . . P . .
N89 N 0.7480(10) 0.7662(9) 0.3815(8) 0.071(4) Uani 0.490(7) 1 d . . P . .
C88 C 0.5926(10) 0.6306(9) 0.4184(8) 0.055(3) Uani 0.490(7) 1 d . . P . .
H88A H 0.556460 0.642288 0.378608 0.082 Uiso 0.490(7) 1 calc R U P . .
H88B H 0.537740 0.641967 0.460923 0.082 Uiso 0.490(7) 1 calc R U P . .
H88C H 0.625969 0.554756 0.427016 0.082 Uiso 0.490(7) 1 calc R U P . .
C89 C 0.6778(8) 0.7090(8) 0.4018(5) 0.038(2) Uani 0.490(7) 1 d . . P . .
N99 N 0.7604(7) 0.7880(9) 0.0942(5) 0.058(3) Uani 0.529(7) 1 d . . P . .
C98 C 0.8994(10) 0.8988(12) -0.0090(6) 0.063(3) Uani 0.529(7) 1 d . . P . .
H98A H 0.902939 0.870854 -0.051567 0.095 Uiso 0.529(7) 1 calc R U P . .
H98B H 0.972524 0.888583 0.002112 0.095 Uiso 0.529(7) 1 calc R U P . .
H98C H 0.875834 0.977883 -0.017524 0.095 Uiso 0.529(7) 1 calc R U P . .
C99 C 0.8219(9) 0.8391(11) 0.0491(6) 0.055(3) Uani 0.529(7) 1 d . . P . .


_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 N23 2.130(4) . ?
Fe1 N33 2.136(4) . ?
Fe1 N13 2.138(5) . ?
Fe1 N43 2.144(4) . ?
Fe1 N3 2.144(5) . ?
Fe1 N53 2.148(4) . ?
N3 N4 1.329(7) . ?
N3 C2 1.349(8) . ?
N4 N5 1.338(7) . ?
N5 C1 1.363(10) . ?
N5 C5 1.486(10) . ?
C1 C2 1.366(11) . ?
C1 C3 1.500(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.5004(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4 1.5000(10) 2_855 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C61 1.4999(10) . ?
C5 C6 1.4999(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N13 N14 1.202(13) . ?
N13 C121 1.266(18) . ?
N13 N141 1.410(14) . ?
N13 C12 1.423(12) . ?
N15 C111 1.086(16) . ?
N15 N14 1.306(12) . ?
N15 N141 1.436(15) . ?
N15 C151 1.4998(10) . ?
N15 C15 1.5003(10) . ?
N15 C11 1.610(16) . ?
N15 C121 1.903(19) . ?
C11 C12 1.322(17) . ?
C11 C13 1.5001(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.5000(10) . ?
C13 C14 1.973(18) 2_765 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.5001(10) 2_765 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5000(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C111 C121 1.36(2) . ?
C111 C131 1.5000(10) . ?
C111 C151 2.020(19) . ?
C121 H121 0.9500 . ?
C131 C141 1.5000(10) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C141 C141 1.5000(10) 2_765 ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C151 C161 1.5000(10) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
N23 N24 1.297(7) . ?
N23 C22 1.357(7) . ?
N24 N25 1.360(8) . ?
N25 C21 1.311(9) . ?
N25 C25 1.471(12) . ?
N25 C251 1.5000(10) . ?
C21 C22 1.372(8) . ?
C21 C23 1.500(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.497(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C24 1.518(12) 2_766 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.4994(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C251 C261 1.5000(10) . ?
C251 H25C 0.9900 . ?
C251 H25D 0.9900 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
N33 N34 1.335(7) . ?
N33 C32 1.350(7) . ?
N34 N35 1.330(7) . ?
N35 C31 1.340(8) . ?
N35 C35 1.496(9) . ?
C31 C32 1.361(8) . ?
C31 C33 1.505(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.537(8) 1_455 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C54 1.509(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.4998(10) . ?
C35 C361 1.4998(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C361 H36D 0.9800 . ?
C361 H36E 0.9800 . ?
C361 H36F 0.9800 . ?
N43 N44 1.316(6) . ?
N43 C42 1.356(7) . ?
N44 N45 1.346(7) . ?
N45 C41 1.331(10) . ?
N45 C45 1.471(9) . ?
C41 C42 1.381(9) . ?
C41 C43 1.467(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.4997(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C44 1.57(2) 2_856 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.483(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N53 N54 1.323(6) . ?
N53 C52 1.370(6) . ?
N54 N55 1.353(6) . ?
N55 C51 1.360(7) . ?
N55 C55 1.439(8) . ?
C51 C52 1.379(8) . ?
C51 C53 1.503(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.536(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.492(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl1 O121 1.24(2) . ?
Cl1 O111 1.29(4) . ?
Cl1 O12 1.4423(9) . ?
Cl1 O11 1.4433(9) . ?
Cl1 O14 1.4451(9) . ?
Cl1 O13 1.4457(9) . ?
Cl1 O141 1.58(2) . ?
Cl1 O131 1.64(6) . ?
Cl2 O221 1.383(8) . ?
Cl2 O231 1.401(10) . ?
Cl2 O241 1.442(8) . ?
Cl2 O22 1.4441(9) . ?
Cl2 O23 1.4441(9) . ?
Cl2 O21 1.4442(9) . ?
Cl2 O24 1.4442(9) . ?
Cl2 O211 1.459(10) . ?
N69 C69 1.101(16) . ?
C68 C69 1.405(16) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N79 C79 1.17(2) . ?
C78 C79 1.36(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N89 C89 1.129(16) . ?
C88 C89 1.452(15) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N99 C99 1.144(16) . ?
C98 C99 1.430(18) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
N23 Fe1 N33 86.91(17) . . ?
N23 Fe1 N13 91.44(19) . . ?
N33 Fe1 N13 90.96(19) . . ?
N23 Fe1 N43 91.92(17) . . ?
N33 Fe1 N43 92.12(17) . . ?
N13 Fe1 N43 175.56(18) . . ?
N23 Fe1 N3 178.67(18) . . ?
N33 Fe1 N3 93.90(17) . . ?
N13 Fe1 N3 87.49(19) . . ?
N43 Fe1 N3 89.11(17) . . ?
N23 Fe1 N53 88.63(16) . . ?
N33 Fe1 N53 175.51(17) . . ?
N13 Fe1 N53 89.69(19) . . ?
N43 Fe1 N53 87.50(16) . . ?
N3 Fe1 N53 90.57(16) . . ?
N4 N3 C2 108.7(5) . . ?
N4 N3 Fe1 120.8(3) . . ?
C2 N3 Fe1 129.7(4) . . ?
N3 N4 N5 106.3(5) . . ?
N4 N5 C1 112.1(5) . . ?
N4 N5 C5 118.9(6) . . ?
C1 N5 C5 128.9(6) . . ?
N5 C1 C2 103.1(6) . . ?
N5 C1 C3 123.3(8) . . ?
C2 C1 C3 133.4(8) . . ?
N3 C2 C1 109.8(6) . . ?
N3 C2 H2 125.1 . . ?
C1 C2 H2 125.1 . . ?
C1 C3 C4 113.3(6) . . ?
C1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C4 C3 113.2(7) 2_855 . ?
C4 C4 H4A 108.9 2_855 . ?
C3 C4 H4A 108.9 . . ?
C4 C4 H4B 108.9 2_855 . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N5 C5 C61 116.2(9) . . ?
N5 C5 C6 104.6(11) . . ?
N5 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
N5 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C61 H61A 109.5 . . ?
C5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C121 N13 N141 104.6(10) . . ?
N14 N13 C12 109.9(9) . . ?
N14 N13 Fe1 122.9(6) . . ?
C121 N13 Fe1 137.9(9) . . ?
N141 N13 Fe1 115.6(6) . . ?
C12 N13 Fe1 126.9(7) . . ?
C111 N15 N141 121.6(10) . . ?
C111 N15 C151 101.6(11) . . ?
N141 N15 C151 135.7(10) . . ?
N14 N15 C15 121.6(10) . . ?
N14 N15 C11 101.6(8) . . ?
C15 N15 C11 135.6(9) . . ?
C111 N15 C121 44.2(9) . . ?
N141 N15 C121 77.4(8) . . ?
C151 N15 C121 144.4(10) . . ?
N13 N14 N15 115.6(10) . . ?
C12 C11 C13 137.8(14) . . ?
C12 C11 N15 101.7(7) . . ?
C13 C11 N15 120.5(12) . . ?
C11 C12 N13 109.0(12) . . ?
C11 C12 H12 125.5 . . ?
N13 C12 H12 125.5 . . ?
C14 C13 C11 112.1(9) . . ?
C14 C13 H13A 109.2 . . ?
C11 C13 H13A 109.2 . . ?
C14 C13 H13A 68.6 2_765 . ?
C14 C13 H13B 109.2 . . ?
C11 C13 H13B 109.2 . . ?
C14 C13 H13B 148.2 2_765 . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 114.9 . . ?
C14 C14 H14A 114.9 2_765 . ?
C13 C14 H14A 90.0 2_765 . ?
C13 C14 H14B 114.9 . . ?
C14 C14 H14B 114.9 2_765 . ?
C13 C14 H14B 90.0 2_765 . ?
H14A C14 H14B 112.0 . . ?
C16 C15 N15 106.26(9) . . ?
C16 C15 H15A 110.5 . . ?
N15 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
N15 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N13 N141 N15 96.5(9) . . ?
N15 C111 C121 101.9(12) . . ?
N15 C111 C131 122.3(13) . . ?
C121 C111 C131 135.2(15) . . ?
N15 C111 C151 46.7(8) . . ?
C121 C111 C151 147.0(13) . . ?
C131 C111 C151 75.7(9) . . ?
N13 C121 C111 115.4(15) . . ?
N13 C121 N15 81.5(10) . . ?
C111 C121 N15 33.9(7) . . ?
N13 C121 H121 122.3 . . ?
C111 C121 H121 122.3 . . ?
N15 C121 H121 156.2 . . ?
C141 C131 C111 116.5(18) . . ?
C141 C131 H13C 108.2 . . ?
C111 C131 H13C 108.2 . . ?
C141 C131 H13D 108.2 . . ?
C111 C131 H13D 108.2 . . ?
H13C C131 H13D 107.3 . . ?
C131 C141 H14C 107.7 . . ?
C141 C141 H14C 107.7 2_765 . ?
C131 C141 H14D 107.7 . . ?
C141 C141 H14D 107.7 2_765 . ?
H14C C141 H14D 107.1 . . ?
N15 C151 C161 106.25(10) . . ?
N15 C151 C111 31.8(5) . . ?
C161 C151 C111 137.2(6) . . ?
N15 C151 H15C 110.5 . . ?
C161 C151 H15C 110.5 . . ?
C111 C151 H15C 98.2 . . ?
N15 C151 H15D 110.5 . . ?
C161 C151 H15D 110.5 . . ?
C111 C151 H15D 88.4 . . ?
H15C C151 H15D 108.7 . . ?
C151 C161 H16D 109.5 . . ?
C151 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C151 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
N24 N23 C22 108.8(4) . . ?
N24 N23 Fe1 124.6(4) . . ?
C22 N23 Fe1 126.5(4) . . ?
N23 N24 N25 106.5(5) . . ?
C21 N25 N24 111.7(5) . . ?
C21 N25 C25 128.7(7) . . ?
N24 N25 C25 117.8(7) . . ?
C21 N25 C251 123.2(15) . . ?
N24 N25 C251 121.0(15) . . ?
N25 C21 C22 104.5(6) . . ?
N25 C21 C23 124.1(6) . . ?
C22 C21 C23 131.4(7) . . ?
N23 C22 C21 108.4(5) . . ?
N23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
C24 C23 C21 111.6(5) . . ?
C24 C23 H23A 109.3 . . ?
C21 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C24 113.8(7) . 2_766 ?
C23 C24 H24A 108.8 . . ?
C24 C24 H24A 108.8 2_766 . ?
C23 C24 H24B 108.8 . . ?
C24 C24 H24B 108.8 2_766 . ?
H24A C24 H24B 107.7 . . ?
N25 C25 C26 109.4(8) . . ?
N25 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N25 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C261 C251 N25 120(2) . . ?
C261 C251 H25C 107.4 . . ?
N25 C251 H25C 107.4 . . ?
C261 C251 H25D 107.4 . . ?
N25 C251 H25D 107.4 . . ?
H25C C251 H25D 106.9 . . ?
C251 C261 H26D 109.5 . . ?
C251 C261 H26E 109.5 . . ?
H26D C261 H26E 109.5 . . ?
C251 C261 H26F 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
N34 N33 C32 108.6(5) . . ?
N34 N33 Fe1 122.5(4) . . ?
C32 N33 Fe1 128.4(4) . . ?
N35 N34 N33 105.7(5) . . ?
N34 N35 C31 112.6(5) . . ?
N34 N35 C35 118.1(6) . . ?
C31 N35 C35 129.2(5) . . ?
N35 C31 C32 103.9(5) . . ?
N35 C31 C33 124.9(5) . . ?
C32 C31 C33 131.2(6) . . ?
N33 C32 C31 109.1(5) . . ?
N33 C32 H32 125.4 . . ?
C31 C32 H32 125.4 . . ?
C31 C33 C34 112.9(5) . 1_455 ?
C31 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 1_455 . ?
C31 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 1_455 . ?
H33A C33 H33B 107.8 . . ?
C54 C34 C33 113.1(5) . 1_655 ?
C54 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 1_655 . ?
C54 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 1_655 . ?
H34A C34 H34B 107.8 . . ?
N35 C35 C36 111.0(7) . . ?
N35 C35 C361 106.2(15) . . ?
N35 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
N35 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C361 H36D 109.5 . . ?
C35 C361 H36E 109.5 . . ?
H36D C361 H36E 109.5 . . ?
C35 C361 H36F 109.5 . . ?
H36D C361 H36F 109.5 . . ?
H36E C361 H36F 109.5 . . ?
N44 N43 C42 108.4(5) . . ?
N44 N43 Fe1 126.1(4) . . ?
C42 N43 Fe1 124.8(4) . . ?
N43 N44 N45 106.9(5) . . ?
C41 N45 N44 112.0(5) . . ?
C41 N45 C45 127.3(6) . . ?
N44 N45 C45 120.7(7) . . ?
N45 C41 C42 103.8(5) . . ?
N45 C41 C43 120.9(7) . . ?
C42 C41 C43 135.4(7) . . ?
N43 C42 C41 108.9(6) . . ?
N43 C42 H42 125.5 . . ?
C41 C42 H42 125.5 . . ?
C41 C43 C44 112.2(7) . . ?
C41 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C41 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C44 101.7(9) . 2_856 ?
C43 C44 H44A 111.4 . . ?
C44 C44 H44A 111.4 2_856 . ?
C43 C44 H44B 111.4 . . ?
C44 C44 H44B 111.4 2_856 . ?
H44A C44 H44B 109.3 . . ?
N45 C45 C46 113.0(8) . . ?
N45 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
N45 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N54 N53 C52 110.1(4) . . ?
N54 N53 Fe1 117.3(3) . . ?
C52 N53 Fe1 131.7(4) . . ?
N53 N54 N55 106.0(4) . . ?
N54 N55 C51 111.7(4) . . ?
N54 N55 C55 119.5(5) . . ?
C51 N55 C55 128.8(5) . . ?
N55 C51 C52 104.6(5) . . ?
N55 C51 C53 126.1(6) . . ?
C52 C51 C53 129.3(5) . . ?
N53 C52 C51 107.7(5) . . ?
N53 C52 H52 126.2 . . ?
C51 C52 H52 126.2 . . ?
C51 C53 C54 112.1(5) . . ?
C51 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C51 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C34 C54 C53 114.1(5) . . ?
C34 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C34 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
N55 C55 C56 113.1(6) . . ?
N55 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
N55 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O121 Cl1 O111 127(2) . . ?
O12 Cl1 O11 109.67(9) . . ?
O12 Cl1 O14 109.58(9) . . ?
O11 Cl1 O14 109.45(9) . . ?
O12 Cl1 O13 109.47(9) . . ?
O11 Cl1 O13 109.41(9) . . ?
O14 Cl1 O13 109.25(9) . . ?
O121 Cl1 O141 107.7(16) . . ?
O111 Cl1 O141 125.7(18) . . ?
O121 Cl1 O131 87(2) . . ?
O111 Cl1 O131 89(2) . . ?
O141 Cl1 O131 94(2) . . ?
O221 Cl2 O231 113.7(10) . . ?
O221 Cl2 O241 108.5(6) . . ?
O231 Cl2 O241 107.1(6) . . ?
O22 Cl2 O23 109.48(9) . . ?
O22 Cl2 O21 109.47(9) . . ?
O23 Cl2 O21 109.47(9) . . ?
O22 Cl2 O24 109.48(9) . . ?
O23 Cl2 O24 109.47(9) . . ?
O21 Cl2 O24 109.46(9) . . ?
O221 Cl2 O211 110.7(6) . . ?
O231 Cl2 O211 106.4(7) . . ?
O241 Cl2 O211 110.4(6) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N69 C69 C68 178.7(13) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N79 C79 C78 178.7(12) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 172.0(13) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 177.4(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 N4 N5 -0.3(7) . . . . ?
Fe1 N3 N4 N5 -170.8(4) . . . . ?
N3 N4 N5 C1 0.3(7) . . . . ?
N3 N4 N5 C5 177.0(6) . . . . ?
N4 N5 C1 C2 -0.1(8) . . . . ?
C5 N5 C1 C2 -176.4(7) . . . . ?
N4 N5 C1 C3 176.0(6) . . . . ?
C5 N5 C1 C3 -0.3(11) . . . . ?
N4 N3 C2 C1 0.2(8) . . . . ?
Fe1 N3 C2 C1 169.6(4) . . . . ?
N5 C1 C2 N3 0.0(8) . . . . ?
C3 C1 C2 N3 -175.6(7) . . . . ?
N5 C1 C3 C4 -73.1(10) . . . . ?
C2 C1 C3 C4 101.7(10) . . . . ?
C1 C3 C4 C4 -61.6(14) . . . 2_855 ?
N4 N5 C5 C61 75.4(15) . . . . ?
C1 N5 C5 C61 -108.5(15) . . . . ?
N4 N5 C5 C6 46.2(18) . . . . ?
C1 N5 C5 C6 -137.7(17) . . . . ?
C12 N13 N14 N15 -14.7(16) . . . . ?
Fe1 N13 N14 N15 171.7(8) . . . . ?
C15 N15 N14 N13 -153.7(11) . . . . ?
C11 N15 N14 N13 15.6(15) . . . . ?
N14 N15 C11 C12 -10.3(14) . . . . ?
C15 N15 C11 C12 156.6(12) . . . . ?
N14 N15 C11 C13 168.0(13) . . . . ?
C15 N15 C11 C13 -25(2) . . . . ?
C13 C11 C12 N13 -174.8(16) . . . . ?
N15 C11 C12 N13 3.1(12) . . . . ?
N14 N13 C12 C11 5.9(14) . . . . ?
Fe1 N13 C12 C11 179.2(7) . . . . ?
C12 C11 C13 C14 25(3) . . . . ?
N15 C11 C13 C14 -152.5(12) . . . . ?
C12 C11 C13 C14 75(2) . . . 2_765 ?
N15 C11 C13 C14 -102.5(13) . . . 2_765 ?
C11 C13 C14 C14 86.0(16) . . . 2_765 ?
C11 C13 C14 C13 86.0(16) . . . 2_765 ?
C14 C13 C14 C13 0.000(1) 2_765 . . 2_765 ?
N14 N15 C15 C16 -63.0(18) . . . . ?
C11 N15 C15 C16 132.1(14) . . . . ?
C121 N13 N141 N15 -0.4(13) . . . . ?
Fe1 N13 N141 N15 -167.8(5) . . . . ?
C111 N15 N141 N13 -0.7(17) . . . . ?
C151 N15 N141 N13 164.9(19) . . . . ?
C121 N15 N141 N13 0.3(9) . . . . ?
N141 N15 C111 C121 1(2) . . . . ?
C151 N15 C111 C121 -168.5(17) . . . . ?
N141 N15 C111 C131 173.3(13) . . . . ?
C151 N15 C111 C131 4(2) . . . . ?
C121 N15 C111 C131 172(3) . . . . ?
N141 N15 C111 C151 170(2) . . . . ?
C121 N15 C111 C151 168.5(17) . . . . ?
N141 N13 C121 C111 1.3(19) . . . . ?
Fe1 N13 C121 C111 164.2(10) . . . . ?
N141 N13 C121 N15 0.3(10) . . . . ?
Fe1 N13 C121 N15 163.2(8) . . . . ?
N15 C111 C121 N13 -2(2) . . . . ?
C131 C111 C121 N13 -172.0(18) . . . . ?
C151 C111 C121 N13 -17(4) . . . . ?
C131 C111 C121 N15 -170(3) . . . . ?
C151 C111 C121 N15 -15(2) . . . . ?
N15 C111 C131 C141 147(2) . . . . ?
C121 C111 C131 C141 -44(3) . . . . ?
C151 C111 C131 C141 150(2) . . . . ?
C111 C131 C141 C141 51(6) . . . 2_765 ?
C111 N15 C151 C161 -169(2) . . . . ?
N141 N15 C151 C161 24(3) . . . . ?
C121 N15 C151 C161 177.6(19) . . . . ?
N141 N15 C151 C111 -168(2) . . . . ?
C121 N15 C151 C111 -14(2) . . . . ?
C22 N23 N24 N25 0.1(7) . . . . ?
Fe1 N23 N24 N25 177.0(4) . . . . ?
N23 N24 N25 C21 -1.0(8) . . . . ?
N23 N24 N25 C25 164.9(7) . . . . ?
N23 N24 N25 C251 -158.8(14) . . . . ?
N24 N25 C21 C22 1.5(8) . . . . ?
C25 N25 C21 C22 -162.5(9) . . . . ?
C251 N25 C21 C22 158.6(16) . . . . ?
N24 N25 C21 C23 -178.5(7) . . . . ?
C25 N25 C21 C23 17.5(13) . . . . ?
C251 N25 C21 C23 -21.3(18) . . . . ?
N24 N23 C22 C21 0.8(7) . . . . ?
Fe1 N23 C22 C21 -176.0(4) . . . . ?
N25 C21 C22 N23 -1.3(7) . . . . ?
C23 C21 C22 N23 178.7(7) . . . . ?
N25 C21 C23 C24 -174.2(7) . . . . ?
C22 C21 C23 C24 5.8(11) . . . . ?
C21 C23 C24 C24 -179.9(7) . . . 2_766 ?
C21 N25 C25 C26 -128.9(13) . . . . ?
N24 N25 C25 C26 67.9(14) . . . . ?
C21 N25 C251 C261 -62(4) . . . . ?
N24 N25 C251 C261 93(3) . . . . ?
C32 N33 N34 N35 -1.2(7) . . . . ?
Fe1 N33 N34 N35 -173.6(4) . . . . ?
N33 N34 N35 C31 0.3(8) . . . . ?
N33 N34 N35 C35 178.5(6) . . . . ?
N34 N35 C31 C32 0.7(8) . . . . ?
C35 N35 C31 C32 -177.3(8) . . . . ?
N34 N35 C31 C33 177.7(6) . . . . ?
C35 N35 C31 C33 -0.2(12) . . . . ?
N34 N33 C32 C31 1.7(7) . . . . ?
Fe1 N33 C32 C31 173.5(4) . . . . ?
N35 C31 C32 N33 -1.4(6) . . . . ?
C33 C31 C32 N33 -178.2(6) . . . . ?
N35 C31 C33 C34 -77.1(8) . . . 1_455 ?
C32 C31 C33 C34 99.1(7) . . . 1_455 ?
N34 N35 C35 C36 37.7(14) . . . . ?
C31 N35 C35 C36 -144.4(12) . . . . ?
N34 N35 C35 C361 92.9(18) . . . . ?
C31 N35 C35 C361 -89.2(18) . . . . ?
C42 N43 N44 N45 0.1(7) . . . . ?
Fe1 N43 N44 N45 -170.8(4) . . . . ?
N43 N44 N45 C41 -0.3(8) . . . . ?
N43 N44 N45 C45 179.5(7) . . . . ?
N44 N45 C41 C42 0.4(8) . . . . ?
C45 N45 C41 C42 -179.4(8) . . . . ?
N44 N45 C41 C43 -179.3(7) . . . . ?
C45 N45 C41 C43 0.9(13) . . . . ?
N44 N43 C42 C41 0.2(7) . . . . ?
Fe1 N43 C42 C41 171.2(4) . . . . ?
N45 C41 C42 N43 -0.4(8) . . . . ?
C43 C41 C42 N43 179.3(8) . . . . ?
N45 C41 C43 C44 -179.9(9) . . . . ?
C42 C41 C43 C44 0.5(15) . . . . ?
C41 C43 C44 C44 172.6(12) . . . 2_856 ?
C41 N45 C45 C46 117.0(9) . . . . ?
N44 N45 C45 C46 -62.8(12) . . . . ?
C52 N53 N54 N55 -0.2(6) . . . . ?
Fe1 N53 N54 N55 170.2(3) . . . . ?
N53 N54 N55 C51 -0.1(6) . . . . ?
N53 N54 N55 C55 179.8(5) . . . . ?
N54 N55 C51 C52 0.4(6) . . . . ?
C55 N55 C51 C52 -179.6(6) . . . . ?
N54 N55 C51 C53 -178.0(5) . . . . ?
C55 N55 C51 C53 2.0(10) . . . . ?
N54 N53 C52 C51 0.4(6) . . . . ?
Fe1 N53 C52 C51 -168.1(4) . . . . ?
N55 C51 C52 N53 -0.4(6) . . . . ?
C53 C51 C52 N53 177.9(5) . . . . ?
N55 C51 C53 C54 72.6(8) . . . . ?
C52 C51 C53 C54 -105.4(7) . . . . ?
C33 C34 C54 C53 -178.0(5) 1_655 . . . ?
C51 C53 C54 C34 55.3(8) . . . . ?
N54 N55 C55 C56 -7.3(10) . . . . ?
C51 N55 C55 C56 172.7(7) . . . . ?
C23 C24 C24 C23 180.000(3) . . 2_766 2_766 ?
C3 C4 C4 C3 180.000(0) . . 2_855 2_855 ?
C4 C4 C3 C1 61.6(14) . 2_855 2_855 2_855 ?
C43 C44 C44 C43 180.000(1) . . 2_856 2_856 ?
C11 C13 C14 C14 86.0(16) . . . 2_765 ?
C13 C14 C14 C13 180.000(0) . . 2_765 2_765 ?
C14 C14 C13 C11 -86.0(16) . 2_765 2_765 2_765 ?
C31 C33 C34 C54 -63.7(7) 1_655 1_655 . . ?
C33 C34 C54 C53 -39.5(5) . . . . ?
C34 C54 C53 C51 55.3(8) . . . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_rb17_55_a7_4_80k
_database_code_depnum_ccdc_archive 'CCDC 1953187'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.6081(4)
_cell_length_b                   12.2651(5)
_cell_length_c                   12.2885(5)
_cell_angle_alpha                82.533(3)
_cell_angle_beta                 72.690(4)
_cell_angle_gamma                72.256(4)
_cell_volume                     1452.46(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(1)
_cell_measurement_reflns_used    7983
_cell_measurement_theta_min      3.4900
_cell_measurement_theta_max      35.4390

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.413
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            21201
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         35.934
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12339
_reflns_number_gt                9736
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1362P)²+0.7161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12339
_refine_ls_number_parameters     443
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2655
_refine_ls_wR_factor_gt          0.2439
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.003
_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
Fe Fe 0.500000 0.500000 0.500000 0.01856(11) Uani 1 2 d S . P . .
N1A N 0.46329(16) 0.43107(15) 0.37677(14) 0.0239(3) Uani 1 1 d . . . . .
N2A N 0.5318(2) 0.32470(17) 0.34709(17) 0.0339(4) Uani 1 1 d . . . . .
N3A N 0.5060(3) 0.31083(19) 0.24989(18) 0.0366(4) Uani 1 1 d . . . . .
C1A C 0.4195(2) 0.4072(2) 0.21634(18) 0.0298(4) Uani 1 1 d . . . . .
C2A C 0.39157(19) 0.4831(2) 0.29935(16) 0.0265(4) Uani 1 1 d . . . . .
H2A H 0.332280 0.559017 0.302364 0.032 Uiso 1 1 calc R U . . .
C3A C 0.3740(2) 0.4210(3) 0.10937(19) 0.0367(5) Uani 1 1 d . . . . .
H3A1 H 0.289144 0.485549 0.117331 0.044 Uiso 1 1 calc R U . . .
H3A2 H 0.351292 0.350667 0.100597 0.044 Uiso 1 1 calc R U . . .
C4A C 0.4840(2) 0.4436(2) 0.00002(18) 0.0339(5) Uani 1 1 d . . . . .
H4A1 H 0.569756 0.380164 -0.006967 0.041 Uiso 1 1 calc R U . . .
H4A2 H 0.450960 0.444153 -0.067416 0.041 Uiso 1 1 calc R U . . .
C5A C 0.5661(4) 0.1979(3) 0.1974(3) 0.0604(9) Uani 0.628(12) 1 d D . P A 1
H5A1 H 0.589418 0.209910 0.113380 0.072 Uiso 0.628(12) 1 calc R U P A 1
H5A2 H 0.496110 0.155116 0.220155 0.072 Uiso 0.628(12) 1 calc R U P A 1
C6A C 0.6936(7) 0.1262(6) 0.2308(8) 0.104(4) Uani 0.628(12) 1 d D . P A 1
H6A1 H 0.728122 0.052877 0.193383 0.156 Uiso 0.628(12) 1 calc R U P A 1
H6A2 H 0.764355 0.167013 0.206868 0.156 Uiso 0.628(12) 1 calc R U P A 1
H6A3 H 0.670963 0.112169 0.313739 0.156 Uiso 0.628(12) 1 calc R U P A 1
C7A C 0.5661(4) 0.1979(3) 0.1974(3) 0.0604(9) Uani 0.372(12) 1 d D . P A 2
H7A1 H 0.516715 0.193229 0.142090 0.072 Uiso 0.372(12) 1 calc R U P A 2
H7A2 H 0.555404 0.136391 0.257215 0.072 Uiso 0.372(12) 1 calc R U P A 2
C8A C 0.7167(5) 0.1811(9) 0.1373(8) 0.057(3) Uiso 0.372(12) 1 d D . P A 2
H8A1 H 0.755433 0.106104 0.102885 0.085 Uiso 0.372(12) 1 calc R U P A 2
H8A2 H 0.726942 0.241476 0.077489 0.085 Uiso 0.372(12) 1 calc R U P A 2
H8A3 H 0.765559 0.184744 0.192400 0.085 Uiso 0.372(12) 1 calc R U P A 2
N1B N 0.31154(15) 0.50841(14) 0.60244(13) 0.0221(3) Uani 1 1 d . . . . .
N2B N 0.20527(17) 0.51343(18) 0.56484(15) 0.0292(4) Uani 1 1 d . . . . .
N3B N 0.09492(18) 0.5274(2) 0.65783(15) 0.0333(4) Uani 1 1 d . . . . .
C1B C 0.1290(2) 0.5330(2) 0.75464(17) 0.0300(4) Uani 1 1 d . . . . .
C2B C 0.26814(19) 0.5204(2) 0.71807(16) 0.0274(4) Uani 1 1 d . . . . .
H2B H 0.324855 0.520050 0.765203 0.033 Uiso 1 1 calc R U . . .
C3B C 0.0302(2) 0.5463(2) 0.87086(18) 0.0342(5) Uani 1 1 d D . . B -3
H3B1 H -0.057769 0.602970 0.866684 0.041 Uiso 1 1 d R U . B -3
H3B2 H -0.005775 0.478541 0.890877 0.041 Uiso 0.5 1 d R U P B -3
H3B3 H 0.068046 0.575056 0.922237 0.041 Uiso 0.5 1 d R U P B -3
C4B C 0.0046(5) 0.4328(3) 0.9182(4) 0.0364(9) Uani 0.5 1 d D . P B -3
H4B1 H 0.093030 0.376121 0.921144 0.044 Uiso 0.5 1 calc R U P B -3
H4B2 H -0.033792 0.404589 0.866834 0.044 Uiso 0.5 1 calc R U P B -3
C5B C -0.0949(5) 0.4430(5) 1.0375(4) 0.0358(9) Uani 0.5 1 d . . P B -3
H5B1 H -0.177185 0.509090 1.038871 0.043 Uiso 0.5 1 d R U P B -3
H5B2 H -0.125552 0.372557 1.054147 0.043 Uiso 0.5 1 d R U P B -3
C6B C -0.0428(2) 0.5426(3) 0.6443(2) 0.0423(6) Uani 1 1 d . . . . .
H6B1 H -0.104681 0.526999 0.718854 0.051 Uiso 1 1 calc R U . . .
H6B2 H -0.036646 0.486478 0.590515 0.051 Uiso 1 1 calc R U . . .
C7B C -0.1029(3) 0.6615(4) 0.6005(4) 0.0585(9) Uani 1 1 d . . . . .
H7B1 H -0.194262 0.668085 0.592738 0.088 Uiso 1 1 calc R U . . .
H7B2 H -0.110850 0.717231 0.654318 0.088 Uiso 1 1 calc R U . . .
H7B3 H -0.042839 0.676725 0.526024 0.088 Uiso 1 1 calc R U . . .
N1C N 0.57483(17) 0.34447(14) 0.56719(15) 0.0250(3) Uani 1 1 d . . . . .
N2C N 0.5143(2) 0.3103(2) 0.6708(2) 0.0500(7) Uani 1 1 d . . . . .
N3C N 0.5975(3) 0.2091(2) 0.6944(3) 0.0655(10) Uani 1 1 d D . . . .
C1C C 0.7129(3) 0.1759(2) 0.6062(3) 0.0451(7) Uani 1 1 d . . . . .
C2C C 0.6962(2) 0.26388(18) 0.52549(19) 0.0303(4) Uani 1 1 d . . . . .
H2C H 0.758967 0.267930 0.452558 0.036 Uiso 1 1 calc R U . . .
C3C C 0.8268(4) 0.0683(3) 0.6093(3) 0.0632(11) Uani 1 1 d . . . . .
H3C1 H 0.789569 0.001385 0.622439 0.076 Uiso 1 1 calc R U . . .
H3C2 H 0.864367 0.069543 0.673721 0.076 Uiso 1 1 calc R U . . .
C4C C 0.9417(3) 0.0553(2) 0.4990(3) 0.0476(7) Uani 1 1 d . . . . .
H4C1 H 0.979309 0.121944 0.486275 0.057 Uiso 1 1 calc R U . . .
H4C2 H 0.903797 0.054868 0.434566 0.057 Uiso 1 1 calc R U . . .
C5C C 0.5677(8) 0.1673(6) 0.8192(6) 0.0517(17) Uani 0.3 1 d D . P C 11
H5C1 H 0.651651 0.113156 0.834920 0.062 Uiso 0.3 1 calc R U P C 11
H5C2 H 0.536613 0.232753 0.869352 0.062 Uiso 0.3 1 calc R U P C 11
C6C C 0.4561(14) 0.1082(14) 0.8410(14) 0.065(2) Uiso 0.3 1 d D . P C 11
H6C1 H 0.434267 0.080110 0.920841 0.097 Uiso 0.3 1 calc R U P C 11
H6C2 H 0.373555 0.162591 0.825289 0.097 Uiso 0.3 1 calc R U P C 11
H6C3 H 0.488106 0.043501 0.791003 0.097 Uiso 0.3 1 calc R U P C 11
C5C1 C 0.5677(8) 0.1673(6) 0.8192(6) 0.0517(17) Uani 0.2 1 d D . P C 12
H5C3 H 0.499324 0.227884 0.869126 0.062 Uiso 0.2 1 calc R U P C 12
H5C4 H 0.652582 0.140986 0.844842 0.062 Uiso 0.2 1 calc R U P C 12
C9C C 0.509(3) 0.0668(17) 0.818(2) 0.069(5) Uiso 0.2 1 d D . P C 12
H9C1 H 0.485922 0.032401 0.894955 0.103 Uiso 0.2 1 calc R U P C 12
H9C2 H 0.426570 0.095110 0.790610 0.103 Uiso 0.2 1 calc R U P C 12
H9C3 H 0.578503 0.008963 0.766536 0.103 Uiso 0.2 1 calc R U P C 12
C7C C 0.5460(10) 0.1249(6) 0.7823(8) 0.078(4) Uani 0.3 1 d D . P C 13
H7C1 H 0.621766 0.075170 0.812880 0.094 Uiso 0.3 1 calc R U P C 13
H7C2 H 0.510923 0.075713 0.747712 0.094 Uiso 0.3 1 calc R U P C 13
C8C C 0.4319(13) 0.1906(12) 0.8773(11) 0.065(2) Uiso 0.3 1 d D . P C 13
H8C1 H 0.396915 0.136604 0.935721 0.097 Uiso 0.3 1 calc R U P C 13
H8C2 H 0.467667 0.238659 0.911267 0.097 Uiso 0.3 1 calc R U P C 13
H8C3 H 0.357191 0.239200 0.846315 0.097 Uiso 0.3 1 calc R U P C 13
C7C1 C 0.5460(10) 0.1249(6) 0.7823(8) 0.078(4) Uani 0.2 1 d D . P C 14
H7C3 H 0.444814 0.141656 0.800219 0.094 Uiso 0.2 1 calc R U P C 14
H7C4 H 0.589286 0.045509 0.756434 0.094 Uiso 0.2 1 calc R U P C 14
C10C C 0.584(2) 0.1401(18) 0.8720(18) 0.056(4) Uiso 0.2 1 d . . P C 14
H10A H 0.554335 0.088022 0.935356 0.085 Uiso 0.2 1 calc R U P C 14
H10B H 0.684121 0.124133 0.851594 0.085 Uiso 0.2 1 calc R U P C 14
H10C H 0.540777 0.219529 0.895037 0.085 Uiso 0.2 1 calc R U P C 14
Cl1 Cl 0.1998(3) 0.13871(16) 1.0915(3) 0.0754(8) Uani 0.424(2) 1 d D . P D 6
O11 O 0.2274(15) 0.2159(9) 0.9926(10) 0.159(6) Uani 0.424(2) 1 d D . P D 6
O21 O 0.2609(8) 0.1581(6) 1.1587(6) 0.0667(18) Uani 0.424(2) 1 d D . P D 6
O31 O 0.0771(14) 0.1172(14) 1.0828(14) 0.152(5) Uiso 0.424(2) 1 d D . P D 6
O41 O 0.2624(15) 0.0261(8) 1.0361(14) 0.151(6) Uani 0.424(2) 1 d D . P D 6
Cl4 Cl 0.0670(16) 0.1577(9) 1.1467(15) 0.0754(8) Uani 0.076(2) 1 d D . P D 7
O14 O -0.025(4) 0.247(3) 1.112(4) 0.101 Uiso 0.076(2) 1 d D U P D 7
O24 O 0.189(3) 0.165(3) 1.160(4) 0.0667(18) Uani 0.076(2) 1 d D . P D 7
O34 O 0.003(6) 0.070(4) 1.207(5) 0.17(3) Uiso 0.076(2) 1 d D . P D 7
O44 O 0.119(6) 0.087(5) 1.041(4) 0.152(5) Uiso 0.076(2) 1 d D . P D 7
Cl2 Cl -0.0831(7) 0.2489(4) 0.8440(7) 0.075(2) Uani 0.25 1 d D . P E 8
O12 O -0.1388(9) 0.2964(7) 0.7621(7) 0.0379(13) Uiso 0.25 1 d D . P E 8
O22 O -0.0192(17) 0.1275(10) 0.8596(15) 0.086(4) Uiso 0.25 1 d D . P E 8
O32 O -0.1427(15) 0.3114(12) 0.9531(11) 0.076(3) Uiso 0.25 1 d D . P E 8
O42 O 0.0495(17) 0.2775(19) 0.819(2) 0.135(6) Uani 0.25 1 d D U P E 8
Cl3 Cl -0.0581(8) 0.2086(8) 0.7853(8) 0.0447(18) Uani 0.1 1 d D . P F 9
O13 O -0.111(2) 0.2840(14) 0.7130(16) 0.0379(13) Uiso 0.1 1 d D . P F 9
O23 O -0.013(3) 0.0923(14) 0.765(2) 0.067(4) Uiso 0.1 1 d D . P F 9
O33 O -0.1395(16) 0.2300(15) 0.9018(12) 0.023(3) Uiso 0.1 1 d D . P F 9
O43 O 0.060(3) 0.235(4) 0.803(4) 0.135(6) Uani 0.1 1 d D U P F 9
Cl5 Cl -0.1046(12) 0.2161(8) 0.8435(12) 0.079(3) Uani 0.15 1 d D . P G 10
O15 O -0.1776(14) 0.2928(11) 0.7875(11) 0.0379(13) Uiso 0.15 1 d D . P G 10
O25 O 0.0102(18) 0.1260(14) 0.810(2) 0.067(4) Uiso 0.15 1 d D . P G 10
O35 O -0.196(3) 0.184(3) 0.949(2) 0.135(12) Uiso 0.15 1 d D . P G 10
O45 O -0.070(4) 0.294(2) 0.906(3) 0.135(6) Uani 0.15 1 d D U P G 10
N1 N 0.3751(10) 0.0594(7) 0.4185(8) 0.112(3) Uani 0.6 1 d D . P H 12
C1 C 0.3551(11) 0.1145(9) 0.4948(8) 0.108(2) Uani 0.6 1 d D . P H 12
C2 C 0.2982(11) 0.1821(9) 0.6010(8) 0.108(2) Uani 0.6 1 d D . P H 12
H2D H 0.302992 0.259471 0.572237 0.162 Uiso 0.6 1 d R U P H 12
H2E H 0.366110 0.148752 0.644229 0.162 Uiso 0.6 1 d R U P H 12
H2F H 0.205828 0.185738 0.650785 0.162 Uiso 0.6 1 d R U P H 12
N2 N 0.266(3) 0.0101(16) 0.629(2) 0.186(9) Uiso 0.4 1 d D . P I 13
C3 C 0.3060(19) 0.0881(13) 0.5886(15) 0.108(2) Uani 0.4 1 d D . P I 13
C4 C 0.359(2) 0.1915(14) 0.5730(18) 0.108(2) Uani 0.4 1 d D . P I 13
H4A H 0.276103 0.251115 0.608768 0.162 Uiso 0.4 1 d R U P I 13
H4B H 0.396609 0.215863 0.493917 0.162 Uiso 0.4 1 d R U P I 13
H4C H 0.427530 0.178995 0.615263 0.162 Uiso 0.4 1 d R U P I 13


_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
Fe N1B 2.0006(15) 2_666 ?
Fe N1B 2.0006(15) . ?
Fe N1C 2.0021(16) 2_666 ?
Fe N1C 2.0021(16) . ?
Fe N1A 2.0109(17) 2_666 ?
Fe N1A 2.0110(17) . ?
N1A N2A 1.323(3) . ?
N1A C2A 1.367(2) . ?
N2A N3A 1.344(3) . ?
N3A C1A 1.359(3) . ?
N3A C7A 1.480(4) . ?
N3A C5A 1.480(4) . ?
C1A C2A 1.376(3) . ?
C1A C3A 1.503(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.553(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C4A 1.520(5) 2_665 ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.5105(10) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.5093(10) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N1B N2B 1.322(2) . ?
N1B C2B 1.370(2) . ?
N2B N3B 1.356(2) . ?
N3B C1B 1.358(3) . ?
N3B C6B 1.472(3) . ?
C1B C2B 1.374(3) . ?
C1B C3B 1.494(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.5086(10) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C3B H3B3 0.9900 . ?
C4B C5B 1.525(6) . ?
C4B H3B2 0.6128 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9916 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.502(5) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
N1C N2C 1.322(3) . ?
N1C C2C 1.364(3) . ?
N2C N3C 1.340(3) . ?
N3C C1C 1.364(4) . ?
N3C C7C1 1.495(6) . ?
N3C C7C 1.495(6) . ?
N3C C5C 1.524(6) . ?
N3C C5C1 1.524(6) . ?
C1C C2C 1.374(3) . ?
C1C C3C 1.499(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.518(5) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C4C 1.536(5) 2_756 ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.510(9) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
C5C1 C9C 1.543(9) . ?
C5C1 H5C3 0.9900 . ?
C5C1 H5C4 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C7C C8C 1.512(9) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C7C1 C10C 1.33(2) . ?
C7C1 H7C3 0.9900 . ?
C7C1 H7C4 0.9900 . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
Cl1 O21 1.274(7) . ?
Cl1 O31 1.440(13) . ?
Cl1 O11 1.455(9) . ?
Cl1 O41 1.493(11) . ?
Cl4 O14 1.342(15) . ?
Cl4 O24 1.386(16) . ?
Cl4 O34 1.449(18) . ?
Cl4 O44 1.516(19) . ?
Cl2 O12 1.301(8) . ?
Cl2 O22 1.450(12) . ?
Cl2 O42 1.487(15) . ?
Cl2 O32 1.501(13) . ?
Cl3 O13 1.312(13) . ?
Cl3 O23 1.391(15) . ?
Cl3 O33 1.444(14) . ?
Cl3 O43 1.468(17) . ?
Cl5 O15 1.289(11) . ?
Cl5 O25 1.370(14) . ?
Cl5 O35 1.458(16) . ?
Cl5 O45 1.491(17) . ?
N1 C1 1.157(4) . ?
C1 C2 1.504(4) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
N2 C3 1.160(5) . ?
C3 C4 1.505(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
N1B Fe N1B 180.0 2_666 . ?
N1B Fe N1C 90.74(7) 2_666 2_666 ?
N1B Fe N1C 89.26(7) . 2_666 ?
N1B Fe N1C 89.26(7) 2_666 . ?
N1B Fe N1C 90.74(7) . . ?
N1C Fe N1C 180.0 2_666 . ?
N1B Fe N1A 91.65(7) 2_666 2_666 ?
N1B Fe N1A 88.35(7) . 2_666 ?
N1C Fe N1A 91.33(7) 2_666 2_666 ?
N1C Fe N1A 88.67(7) . 2_666 ?
N1B Fe N1A 88.35(7) 2_666 . ?
N1B Fe N1A 91.65(7) . . ?
N1C Fe N1A 88.67(7) 2_666 . ?
N1C Fe N1A 91.33(7) . . ?
N1A Fe N1A 180.00(9) 2_666 . ?
N2A N1A C2A 108.91(17) . . ?
N2A N1A Fe 120.53(14) . . ?
C2A N1A Fe 129.55(15) . . ?
N1A N2A N3A 106.73(19) . . ?
N2A N3A C1A 111.7(2) . . ?
N2A N3A C7A 119.1(2) . . ?
C1A N3A C7A 129.1(2) . . ?
N2A N3A C5A 119.1(2) . . ?
C1A N3A C5A 129.1(2) . . ?
N3A C1A C2A 103.89(18) . . ?
N3A C1A C3A 124.9(2) . . ?
C2A C1A C3A 131.1(2) . . ?
N1A C2A C1A 108.70(19) . . ?
N1A C2A H2A 125.6 . . ?
C1A C2A H2A 125.6 . . ?
C1A C3A C4A 113.46(18) . . ?
C1A C3A H3A1 108.9 . . ?
C4A C3A H3A1 108.9 . . ?
C1A C3A H3A2 108.9 . . ?
C4A C3A H3A2 108.9 . . ?
H3A1 C3A H3A2 107.7 . . ?
C4A C4A C3A 113.0(2) 2_665 . ?
C4A C4A H4A1 109.0 2_665 . ?
C3A C4A H4A1 109.0 . . ?
C4A C4A H4A2 109.0 2_665 . ?
C3A C4A H4A2 109.0 . . ?
H4A1 C4A H4A2 107.8 . . ?
N3A C5A C6A 113.5(3) . . ?
N3A C5A H5A1 108.9 . . ?
C6A C5A H5A1 108.9 . . ?
N3A C5A H5A2 108.9 . . ?
C6A C5A H5A2 108.9 . . ?
H5A1 C5A H5A2 107.7 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N3A C7A C8A 110.2(5) . . ?
N3A C7A H7A1 109.6 . . ?
C8A C7A H7A1 109.6 . . ?
N3A C7A H7A2 109.6 . . ?
C8A C7A H7A2 109.6 . . ?
H7A1 C7A H7A2 108.1 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2B N1B C2B 109.29(15) . . ?
N2B N1B Fe 123.55(12) . . ?
C2B N1B Fe 126.90(14) . . ?
N1B N2B N3B 106.12(16) . . ?
N2B N3B C1B 111.94(17) . . ?
N2B N3B C6B 119.88(18) . . ?
C1B N3B C6B 128.01(18) . . ?
N3B C1B C2B 103.90(17) . . ?
N3B C1B C3B 124.47(19) . . ?
C2B C1B C3B 131.6(2) . . ?
N1B C2B C1B 108.73(18) . . ?
N1B C2B H2B 125.6 . . ?
C1B C2B H2B 125.6 . . ?
C1B C3B C4B 110.2(2) . . ?
C1B C3B H3B1 109.6 . . ?
C4B C3B H3B1 109.7 . . ?
C1B C3B H3B2 108.7 . . ?
C4B C3B H3B2 15.4 . . ?
H3B1 C3B H3B2 96.7 . . ?
C1B C3B H3B3 109.7 . . ?
C4B C3B H3B3 109.6 . . ?
H3B1 C3B H3B3 108.0 . . ?
H3B2 C3B H3B3 122.9 . . ?
C3B C4B C5B 111.6(3) . . ?
C3B C4B H3B2 25.3 . . ?
C5B C4B H3B2 110.8 . . ?
C3B C4B H4B1 109.3 . . ?
C5B C4B H4B1 109.3 . . ?
H3B2 C4B H4B1 129.2 . . ?
C3B C4B H4B2 109.3 . . ?
C5B C4B H4B2 109.3 . . ?
H3B2 C4B H4B2 86.6 . . ?
H4B1 C4B H4B2 108.0 . . ?
C4B C5B H5B1 110.2 . . ?
C4B C5B H5B2 106.7 . . ?
H5B1 C5B H5B2 107.7 . . ?
N3B C6B C7B 112.0(3) . . ?
N3B C6B H6B1 109.2 . . ?
C7B C6B H6B1 109.2 . . ?
N3B C6B H6B2 109.2 . . ?
C7B C6B H6B2 109.2 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2C N1C C2C 108.98(17) . . ?
N2C N1C Fe 121.80(14) . . ?
C2C N1C Fe 128.85(14) . . ?
N1C N2C N3C 106.7(2) . . ?
N2C N3C C1C 111.8(2) . . ?
N2C N3C C7C1 122.1(4) . . ?
C1C N3C C7C1 121.9(4) . . ?
N2C N3C C7C 122.1(4) . . ?
C1C N3C C7C 121.9(4) . . ?
N2C N3C C5C 115.9(4) . . ?
C1C N3C C5C 130.2(3) . . ?
N2C N3C C5C1 115.9(4) . . ?
C1C N3C C5C1 130.2(3) . . ?
N3C C1C C2C 103.5(2) . . ?
N3C C1C C3C 123.9(2) . . ?
C2C C1C C3C 132.5(3) . . ?
N1C C2C C1C 108.9(2) . . ?
N1C C2C H2C 125.5 . . ?
C1C C2C H2C 125.5 . . ?
C1C C3C C4C 111.7(2) . . ?
C1C C3C H3C1 109.3 . . ?
C4C C3C H3C1 109.3 . . ?
C1C C3C H3C2 109.3 . . ?
C4C C3C H3C2 109.3 . . ?
H3C1 C3C H3C2 108.0 . . ?
C3C C4C C4C 112.0(3) . 2_756 ?
C3C C4C H4C1 109.2 . . ?
C4C C4C H4C1 109.2 2_756 . ?
C3C C4C H4C2 109.2 . . ?
C4C C4C H4C2 109.2 2_756 . ?
H4C1 C4C H4C2 107.9 . . ?
C6C C5C N3C 107.3(8) . . ?
C6C C5C H5C1 110.3 . . ?
N3C C5C H5C1 110.3 . . ?
C6C C5C H5C2 110.3 . . ?
N3C C5C H5C2 110.3 . . ?
H5C1 C5C H5C2 108.5 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N3C C5C1 C9C 102.0(11) . . ?
N3C C5C1 H5C3 111.4 . . ?
C9C C5C1 H5C3 111.4 . . ?
N3C C5C1 H5C4 111.4 . . ?
C9C C5C1 H5C4 111.4 . . ?
H5C3 C5C1 H5C4 109.2 . . ?
C5C1 C9C H9C1 109.5 . . ?
C5C1 C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C5C1 C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
N3C C7C C8C 108.4(8) . . ?
N3C C7C H7C1 110.0 . . ?
C8C C7C H7C1 110.0 . . ?
N3C C7C H7C2 110.0 . . ?
C8C C7C H7C2 110.0 . . ?
H7C1 C7C H7C2 108.4 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C10C C7C1 N3C 103.0(14) . . ?
C10C C7C1 H7C3 111.2 . . ?
N3C C7C1 H7C3 111.2 . . ?
C10C C7C1 H7C4 111.2 . . ?
N3C C7C1 H7C4 111.2 . . ?
H7C3 C7C1 H7C4 109.1 . . ?
C7C1 C10C H10A 109.5 . . ?
C7C1 C10C H10B 109.5 . . ?
H10A C10C H10B 109.5 . . ?
C7C1 C10C H10C 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
O21 Cl1 O31 145.5(8) . . ?
O21 Cl1 O11 105.0(8) . . ?
O31 Cl1 O11 101.3(9) . . ?
O21 Cl1 O41 115.7(6) . . ?
O31 Cl1 O41 80.6(8) . . ?
O11 Cl1 O41 100.1(8) . . ?
O14 Cl4 O24 123(2) . . ?
O14 Cl4 O34 111(2) . . ?
O24 Cl4 O34 122(2) . . ?
O14 Cl4 O44 99(2) . . ?
O24 Cl4 O44 101(2) . . ?
O34 Cl4 O44 88.1(19) . . ?
O12 Cl2 O22 125.7(9) . . ?
O12 Cl2 O42 107.0(10) . . ?
O22 Cl2 O42 92.9(11) . . ?
O12 Cl2 O32 114.9(8) . . ?
O22 Cl2 O32 113.7(10) . . ?
O42 Cl2 O32 93.2(10) . . ?
O13 Cl3 O23 120.7(15) . . ?
O13 Cl3 O33 111.8(12) . . ?
O23 Cl3 O33 111.7(14) . . ?
O13 Cl3 O43 110.4(17) . . ?
O23 Cl3 O43 105.2(17) . . ?
O33 Cl3 O43 93.5(17) . . ?
O15 Cl5 O25 132.4(16) . . ?
O15 Cl5 O35 108.8(15) . . ?
O25 Cl5 O35 109.9(15) . . ?
O15 Cl5 O45 98.4(14) . . ?
O25 Cl5 O45 108.0(16) . . ?
O35 Cl5 O45 90.3(17) . . ?
N1 C1 C2 167.4(11) . . ?
C1 C2 H2D 103.3 . . ?
C1 C2 H2E 103.7 . . ?
H2D C2 H2E 109.5 . . ?
C1 C2 H2F 120.8 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
N2 C3 C4 162.4(17) . . ?
C3 C4 H4A 102.3 . . ?
C3 C4 H4B 115.8 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 110.0 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A N2A N3A 1.5(2) . . . . ?
Fe N1A N2A N3A -168.04(15) . . . . ?
N1A N2A N3A C1A -0.7(3) . . . . ?
N1A N2A N3A C7A -178.2(3) . . . . ?
N1A N2A N3A C5A -178.2(3) . . . . ?
N2A N3A C1A C2A -0.3(3) . . . . ?
C7A N3A C1A C2A 176.8(3) . . . . ?
C5A N3A C1A C2A 176.8(3) . . . . ?
N2A N3A C1A C3A 178.0(2) . . . . ?
C7A N3A C1A C3A -4.9(4) . . . . ?
C5A N3A C1A C3A -4.9(4) . . . . ?
N2A N1A C2A C1A -1.7(2) . . . . ?
Fe N1A C2A C1A 166.57(14) . . . . ?
N3A C1A C2A N1A 1.2(2) . . . . ?
C3A C1A C2A N1A -176.9(2) . . . . ?
N3A C1A C3A C4A -78.2(3) . . . . ?
C2A C1A C3A C4A 99.6(3) . . . . ?
C1A C3A C4A C4A -64.2(4) . . . 2_665 ?
N2A N3A C5A C6A -23.7(6) . . . . ?
C1A N3A C5A C6A 159.4(5) . . . . ?
N2A N3A C7A C8A -76.6(5) . . . . ?
C1A N3A C7A C8A 106.4(5) . . . . ?
C2B N1B N2B N3B -0.7(2) . . . . ?
Fe N1B N2B N3B -175.23(15) . . . . ?
N1B N2B N3B C1B 0.9(3) . . . . ?
N1B N2B N3B C6B 176.6(2) . . . . ?
N2B N3B C1B C2B -0.7(3) . . . . ?
C6B N3B C1B C2B -176.0(3) . . . . ?
N2B N3B C1B C3B -179.0(2) . . . . ?
C6B N3B C1B C3B 5.7(4) . . . . ?
N2B N1B C2B C1B 0.2(3) . . . . ?
Fe N1B C2B C1B 174.58(15) . . . . ?
N3B C1B C2B N1B 0.3(3) . . . . ?
C3B C1B C2B N1B 178.4(2) . . . . ?
N3B C1B C3B C4B 78.9(4) . . . . ?
C2B C1B C3B C4B -98.8(4) . . . . ?
C1B C3B C4B C5B 179.4(3) . . . . ?
N2B N3B C6B C7B -76.7(3) . . . . ?
C1B N3B C6B C7B 98.3(3) . . . . ?
C2C N1C N2C N3C 0.3(4) . . . . ?
Fe N1C N2C N3C -173.2(2) . . . . ?
N1C N2C N3C C1C -0.3(5) . . . . ?
N1C N2C N3C C7C1 -157.9(7) . . . . ?
N1C N2C N3C C7C -157.9(7) . . . . ?
N1C N2C N3C C5C 165.1(4) . . . . ?
N1C N2C N3C C5C1 165.1(4) . . . . ?
N2C N3C C1C C2C 0.1(5) . . . . ?
C7C1 N3C C1C C2C 157.8(8) . . . . ?
C7C N3C C1C C2C 157.8(8) . . . . ?
C5C N3C C1C C2C -162.6(5) . . . . ?
C5C1 N3C C1C C2C -162.6(5) . . . . ?
N2C N3C C1C C3C 178.0(4) . . . . ?
C7C1 N3C C1C C3C -24.4(9) . . . . ?
C7C N3C C1C C3C -24.4(9) . . . . ?
C5C N3C C1C C3C 15.2(8) . . . . ?
C5C1 N3C C1C C3C 15.2(8) . . . . ?
N2C N1C C2C C1C -0.3(3) . . . . ?
Fe N1C C2C C1C 172.7(2) . . . . ?
N3C C1C C2C N1C 0.1(4) . . . . ?
C3C C1C C2C N1C -177.5(4) . . . . ?
N3C C1C C3C C4C -179.5(4) . . . . ?
C2C C1C C3C C4C -2.3(7) . . . . ?
C1C C3C C4C C4C -179.5(4) . . . 2_756 ?
N2C N3C C5C C6C 84.1(9) . . . . ?
C1C N3C C5C C6C -113.7(9) . . . . ?
N2C N3C C5C1 C9C 109.0(11) . . . . ?
C1C N3C C5C1 C9C -88.8(12) . . . . ?
N2C N3C C7C C8C -33.8(14) . . . . ?
C1C N3C C7C C8C 170.8(8) . . . . ?
N2C N3C C7C1 C10C -100.9(11) . . . . ?
C1C N3C C7C1 C10C 103.7(11) . . . . ?
C3C C4C C4C C3C 180.000(1) . . 2_756 2_756 ?
C3B C4B C5B C3B -74.8(5) . . . 2_567 ?
C4B C5B C3B C1B 178.4(3) . . 2_567 2_567 ?
C1B C3B C4B C4B 146.9(2) . . . 2_567 ?
C1B C3B C4B C5B 179.4(3) . . . . ?
C3A C4A C4A C3A 180.000(0) . . 2_665 2_665 ?

_refine_diff_density_max         1.202
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_rb19_138_16a_150K_Cu
_database_code_depnum_ccdc_archive 'CCDC 1953188'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.5814(9)
_cell_length_b                   12.2474(11)
_cell_length_c                   12.3911(10)
_cell_angle_alpha                84.459(7)
_cell_angle_beta                 74.221(7)
_cell_angle_gamma                73.784(8)
_cell_volume                     1483.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    3240
_cell_measurement_theta_min      3.6350
_cell_measurement_theta_max      71.8520

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.371
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            10551
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.708
_diffrn_reflns_theta_max         73.576
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5779
_reflns_number_gt                4190
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5779
_refine_ls_number_parameters     442
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1090
_refine_ls_wR_factor_ref         0.3180
_refine_ls_wR_factor_gt          0.2838
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.089
_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
Fe Fe 0.500000 0.500000 0.500000 0.0330(3) Uani 1 2 d S . P . .
N1A N 0.4606(4) 0.4232(3) 0.3646(3) 0.0407(8) Uani 1 1 d . . . . .
N2A N 0.5339(6) 0.3199(4) 0.3323(4) 0.0552(11) Uani 1 1 d . . . . .
N3A N 0.5129(6) 0.3054(4) 0.2351(4) 0.0542(11) Uani 1 1 d . . . . .
C1A C 0.4254(5) 0.3980(5) 0.2027(4) 0.0451(11) Uani 1 1 d . . . . .
C2A C 0.3923(4) 0.4723(4) 0.2884(4) 0.0423(10) Uani 1 1 d . . . . .
H2A H 0.331180 0.546147 0.292839 0.051 Uiso 1 1 calc R U . . .
C3A C 0.3836(6) 0.4111(6) 0.0954(5) 0.0540(13) Uani 1 1 d . . . . .
H3A1 H 0.296906 0.471250 0.103781 0.065 Uiso 1 1 calc R U . . .
H3A2 H 0.367008 0.339071 0.080361 0.065 Uiso 1 1 calc R U . . .
C4A C 0.4901(5) 0.4419(5) -0.0053(4) 0.0480(11) Uani 1 1 d . . . . .
H4A1 H 0.578101 0.383767 -0.011821 0.058 Uiso 1 1 calc R U . . .
H4A2 H 0.461230 0.440992 -0.074687 0.058 Uiso 1 1 calc R U . . .
C5A C 0.604(3) 0.206(3) 0.174(3) 0.067(4) Uani 0.375(16) 1 d D . P A 1
H5A1 H 0.653804 0.233873 0.102000 0.081 Uiso 0.375(16) 1 calc R U P A 1
H5A2 H 0.545993 0.163242 0.155768 0.081 Uiso 0.375(16) 1 calc R U P A 1
C6A C 0.709(3) 0.120(2) 0.222(3) 0.128(7) Uani 0.375(16) 1 d D . P A 1
H6A1 H 0.759870 0.059784 0.167653 0.191 Uiso 0.375(16) 1 calc R U P A 1
H6A2 H 0.772707 0.157737 0.237455 0.191 Uiso 0.375(16) 1 calc R U P A 1
H6A3 H 0.664024 0.086535 0.291658 0.191 Uiso 0.375(16) 1 calc R U P A 1
C7A C 0.5711(14) 0.1907(15) 0.1794(19) 0.067(4) Uani 0.625(16) 1 d D . P A 2
H7A1 H 0.556957 0.127994 0.234092 0.081 Uiso 0.625(16) 1 calc R U P A 2
H7A2 H 0.530286 0.187199 0.117273 0.081 Uiso 0.625(16) 1 calc R U P A 2
C8A C 0.7204(13) 0.1863(15) 0.1365(17) 0.128(7) Uani 0.625(16) 1 d D . P A 2
H8A1 H 0.769434 0.114529 0.098091 0.191 Uiso 0.625(16) 1 calc R U P A 2
H8A2 H 0.731015 0.250156 0.083780 0.191 Uiso 0.625(16) 1 calc R U P A 2
H8A3 H 0.757455 0.191462 0.199590 0.191 Uiso 0.625(16) 1 calc R U P A 2
N1B N 0.2973(4) 0.5062(4) 0.6074(3) 0.0437(9) Uani 1 1 d . . . . .
N2B N 0.1893(4) 0.5195(5) 0.5699(4) 0.0545(11) Uani 1 1 d . . . . .
N3B N 0.0834(5) 0.5309(5) 0.6621(5) 0.0655(14) Uani 1 1 d . . . . .
C1B C 0.1218(6) 0.5269(7) 0.7569(6) 0.0720(19) Uani 1 1 d . . . . .
C2B C 0.2602(6) 0.5090(6) 0.7198(5) 0.0623(16) Uani 1 1 d . . . . .
H2B H 0.320505 0.499916 0.766419 0.075 Uiso 1 1 calc R U . . .
C3B C 0.0279(8) 0.5418(8) 0.8716(6) 0.089(3) Uani 1 1 d D . . B 3
H3B1 H -0.060043 0.598480 0.867432 0.107 Uiso 1 1 d R U . B 3
H3B2 H -0.008049 0.474049 0.891625 0.107 Uiso 0.5 1 d R U P B 3
H3B3 H 0.065772 0.570564 0.922980 0.107 Uiso 0.5 1 d R U P B 3
C4B C -0.002(2) 0.4317(10) 0.9225(15) 0.109(7) Uani 0.5 1 d D . P B 3
H4B1 H 0.083340 0.373304 0.925443 0.131 Uiso 0.5 1 calc R U P B 3
H4B2 H -0.050226 0.402607 0.878300 0.131 Uiso 0.5 1 calc R U P B 3
C5B C -0.0917(18) 0.462(3) 1.0404(12) 0.132(11) Uani 0.5 1 d . . P B 3
H5B1 H -0.174004 0.527673 1.041748 0.158 Uiso 0.5 1 d R U P B 3
H5B2 H -0.122371 0.391138 1.057024 0.158 Uiso 0.5 1 d R U P B 3
C6B C -0.0551(6) 0.5524(8) 0.6478(6) 0.080(2) Uani 1 1 d . . . . .
H6B1 H -0.117896 0.541268 0.720875 0.096 Uiso 1 1 calc R U . . .
H6B2 H -0.055712 0.496748 0.595148 0.096 Uiso 1 1 calc R U . . .
C7B C -0.1041(8) 0.6690(9) 0.6041(10) 0.105(3) Uani 1 1 d . . . . .
H7B1 H -0.196323 0.680082 0.595718 0.157 Uiso 1 1 calc R U . . .
H7B2 H -0.105284 0.724362 0.656745 0.157 Uiso 1 1 calc R U . . .
H7B3 H -0.043130 0.679863 0.531077 0.157 Uiso 1 1 calc R U . . .
N1C N 0.5805(4) 0.3338(3) 0.5710(3) 0.0425(9) Uani 1 1 d . . . . .
N2C N 0.5274(5) 0.3036(4) 0.6728(5) 0.0645(14) Uani 1 1 d . . . . .
N3C N 0.6093(6) 0.2031(5) 0.6941(5) 0.0739(16) Uani 1 1 d D . . . .
C1C C 0.7158(6) 0.1693(5) 0.6061(6) 0.0587(14) Uani 1 1 d . . . . .
C2C C 0.6973(6) 0.2533(4) 0.5268(5) 0.0502(12) Uani 1 1 d . . . . .
H2C H 0.755610 0.255354 0.453704 0.060 Uiso 1 1 calc R U . . .
C3C C 0.8286(8) 0.0618(6) 0.6044(7) 0.077(2) Uani 1 1 d . . . . .
H3C1 H 0.864472 0.058973 0.670837 0.092 Uiso 1 1 calc R U . . .
H3C2 H 0.791383 -0.004785 0.609283 0.092 Uiso 1 1 calc R U . . .
C4C C 0.9428(7) 0.0547(5) 0.5001(7) 0.0692(17) Uani 1 1 d . . . . .
H4C1 H 0.979816 0.121391 0.494840 0.083 Uiso 1 1 calc R U . . .
H4C2 H 0.907258 0.056755 0.433563 0.083 Uiso 1 1 calc R U . . .
C5C C 0.5972(19) 0.160(2) 0.8159(14) 0.049(3) Uiso 0.3 1 d D . P C 11
H5C1 H 0.579720 0.223773 0.866322 0.059 Uiso 0.3 1 calc R U P C 11
H5C2 H 0.681389 0.102530 0.823153 0.059 Uiso 0.3 1 calc R U P C 11
C6C C 0.475(3) 0.108(3) 0.844(3) 0.095(7) Uiso 0.3 1 d D . P C 11
H6C1 H 0.460412 0.077777 0.920915 0.143 Uiso 0.3 1 calc R U P C 11
H6C2 H 0.393557 0.165972 0.835007 0.143 Uiso 0.3 1 calc R U P C 11
H6C3 H 0.494527 0.045563 0.792135 0.143 Uiso 0.3 1 calc R U P C 11
C5C1 C 0.560(3) 0.165(3) 0.8158(17) 0.049(3) Uiso 0.2 1 d D . P C 12
H5C3 H 0.481282 0.222656 0.858418 0.059 Uiso 0.2 1 calc R U P C 12
H5C4 H 0.633582 0.145032 0.855033 0.059 Uiso 0.2 1 calc R U P C 12
C9C C 0.519(4) 0.059(3) 0.795(4) 0.070(8) Uiso 0.2 1 d D . P C 12
H9C1 H 0.484133 0.022943 0.867482 0.105 Uiso 0.2 1 calc R U P C 12
H9C2 H 0.448067 0.080969 0.754402 0.105 Uiso 0.2 1 calc R U P C 12
H9C3 H 0.598704 0.004193 0.751054 0.105 Uiso 0.2 1 calc R U P C 12
C7C C 0.581(2) 0.1281(17) 0.7937(16) 0.049(3) Uiso 0.3 1 d D . P C 13
H7C1 H 0.646507 0.125554 0.838726 0.059 Uiso 0.3 1 calc R U P C 13
H7C2 H 0.597322 0.049999 0.768475 0.059 Uiso 0.3 1 calc R U P C 13
C8C C 0.436(2) 0.166(3) 0.869(3) 0.095(7) Uiso 0.3 1 d D . P C 13
H8C1 H 0.424261 0.113146 0.932948 0.143 Uiso 0.3 1 calc R U P C 13
H8C2 H 0.419813 0.242729 0.895897 0.143 Uiso 0.3 1 calc R U P C 13
H8C3 H 0.370577 0.167096 0.825575 0.143 Uiso 0.3 1 calc R U P C 13
C7C1 C 0.540(3) 0.118(2) 0.765(2) 0.049(3) Uiso 0.2 1 d D . P C 14
H7C3 H 0.593008 0.038198 0.749670 0.059 Uiso 0.2 1 calc R U P C 14
H7C4 H 0.445762 0.128928 0.758530 0.059 Uiso 0.2 1 calc R U P C 14
C10C C 0.544(6) 0.159(5) 0.879(5) 0.106(15) Uiso 0.2 1 d . . P C 14
H10A H 0.501948 0.113459 0.940098 0.159 Uiso 0.2 1 calc R U P C 14
H10B H 0.638629 0.149816 0.879150 0.159 Uiso 0.2 1 calc R U P C 14
H10C H 0.493545 0.239214 0.887880 0.159 Uiso 0.2 1 calc R U P C 14
Cl1 Cl 0.2094(10) 0.1380(6) 1.0775(10) 0.097(3) Uani 0.387(11) 1 d D . P D 6
O11 O 0.227(2) 0.2158(13) 0.9866(15) 0.115(7) Uani 0.387(11) 1 d D . P D 6
O21 O 0.2647(18) 0.1531(14) 1.1612(13) 0.081(5) Uani 0.387(11) 1 d D . P D 6
O31 O 0.0793(17) 0.1541(19) 1.113(2) 0.146(8) Uiso 0.387(11) 1 d D . P D 6
O41 O 0.257(2) 0.0253(10) 1.031(2) 0.135(9) Uani 0.387(11) 1 d D . P D 6
Cl4 Cl 0.164(3) 0.147(2) 1.102(3) 0.097(3) Uani 0.113(11) 1 d D . P D 7
O14 O 0.052(3) 0.157(4) 1.195(4) 0.080(14) Uiso 0.113(11) 1 d D . P D 7
O24 O 0.283(4) 0.159(5) 1.120(5) 0.081(5) Uani 0.113(11) 1 d D . P D 7
O34 O 0.182(6) 0.048(3) 1.065(5) 0.146(8) Uiso 0.113(11) 1 d D . P D 7
O44 O 0.120(6) 0.224(5) 1.015(4) 0.146(8) Uiso 0.113(11) 1 d D . P D 7
Cl2 Cl -0.0614(13) 0.2383(13) 0.8231(14) 0.076(4) Uani 0.25 1 d D . P E 8
O12 O -0.127(3) 0.295(3) 0.742(3) 0.127(5) Uiso 0.25 1 d D . P E 8
O22 O -0.028(3) 0.1208(16) 0.826(3) 0.127(5) Uiso 0.25 1 d D . P E 8
O32 O -0.146(3) 0.278(3) 0.915(2) 0.127(5) Uiso 0.25 1 d D . P E 8
O42 O 0.057(3) 0.279(3) 0.816(4) 0.172(13) Uani 0.25 1 d D . P E 8
Cl3 Cl -0.056(2) 0.222(2) 0.7873(18) 0.057(6) Uani 0.1 1 d D . P F 9
O13 O -0.001(5) 0.215(5) 0.671(2) 0.127(5) Uiso 0.1 1 d D . P F 9
O23 O -0.081(4) 0.125(2) 0.845(4) 0.068(7) Uiso 0.1 1 d D . P F 9
O33 O -0.168(2) 0.2994(19) 0.797(2) 0.029(5) Uiso 0.1 1 d D . P F 9
O43 O 0.028(5) 0.270(5) 0.833(5) 0.172(13) Uani 0.1 1 d D . P F 9
Cl5 Cl -0.104(2) 0.225(2) 0.857(2) 0.115(11) Uani 0.15 1 d D . P G 10
O15 O -0.112(5) 0.285(4) 0.757(4) 0.127(5) Uiso 0.15 1 d D . P G 10
O25 O 0.001(3) 0.128(2) 0.857(3) 0.068(7) Uiso 0.15 1 d D . P G 10
O35 O -0.217(3) 0.196(3) 0.888(4) 0.127(5) Uiso 0.15 1 d D . P G 10
O45 O -0.119(4) 0.305(4) 0.942(5) 0.172(13) Uani 0.15 1 d D . P G 10
N1 N 0.401(3) 0.059(2) 0.402(2) 0.187(9) Uani 0.6 1 d D . P H 12
C1 C 0.363(3) 0.109(3) 0.484(2) 0.183(11) Uani 0.6 1 d D . P H 12
C2 C 0.299(3) 0.162(3) 0.597(2) 0.183(11) Uani 0.6 1 d D . P H 12
H2D H 0.304041 0.239206 0.568472 0.274 Uiso 0.6 1 d R U P H 12
H2E H 0.367158 0.128487 0.640465 0.274 Uiso 0.6 1 d R U P H 12
H2F H 0.206876 0.165473 0.647020 0.274 Uiso 0.6 1 d R U P H 12
N2 N 0.279(4) 0.020(3) 0.621(3) 0.187(9) Uani 0.4 1 d D . P I 13
C3 C 0.345(4) 0.079(3) 0.576(4) 0.21(2) Uani 0.4 1 d D . P I 13
C4 C 0.407(5) 0.176(3) 0.528(4) 0.21(2) Uani 0.4 1 d D . P I 13
H4A H 0.323918 0.235434 0.563603 0.317 Uiso 0.4 1 d R U P I 13
H4B H 0.444423 0.200181 0.448753 0.317 Uiso 0.4 1 d R U P I 13
H4C H 0.475343 0.163313 0.570098 0.317 Uiso 0.4 1 d R U P I 13


_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
Fe N1C 2.177(4) 2_666 ?
Fe N1C 2.177(4) . ?
Fe N1B 2.180(4) . ?
Fe N1B 2.180(4) 2_666 ?
Fe N1A 2.186(4) . ?
Fe N1A 2.186(4) 2_666 ?
N1A N2A 1.321(6) . ?
N1A C2A 1.340(6) . ?
N2A N3A 1.319(6) . ?
N3A C1A 1.354(7) . ?
N3A C5A 1.45(4) . ?
N3A C7A 1.52(2) . ?
C1A C2A 1.373(7) . ?
C1A C3A 1.493(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.533(7) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C4A 1.517(11) 2_665 ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.5100(11) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.5100(11) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N1B N2B 1.311(6) . ?
N1B C2B 1.341(7) . ?
N2B N3B 1.352(6) . ?
N3B C1B 1.336(9) . ?
N3B C6B 1.471(8) . ?
C1B C2B 1.370(8) . ?
C1B C3B 1.490(9) . ?
C2B H2B 0.9500 . ?
C3B C5B 1.42(2) 2_567 ?
C3B C4B 1.5098(11) . ?
C3B H3B1 1.0045 . ?
C3B H3B2 0.9897 . ?
C3B H3B3 0.9753 . ?
C4B C5B 1.52(2) . ?
C4B C5B 2.00(3) 2_567 ?
C4B H3B2 0.6129 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 1.0075 . ?
C5B H5B2 0.9889 . ?
C6B C7B 1.480(13) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
N1C N2C 1.298(6) . ?
N1C C2C 1.361(6) . ?
N2C N3C 1.343(7) . ?
N3C C1C 1.337(8) . ?
N3C C7C 1.480(15) . ?
N3C C7C1 1.517(17) . ?
N3C C5C1 1.530(18) . ?
N3C C5C 1.533(15) . ?
C1C C2C 1.364(8) . ?
C1C C3C 1.507(8) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.501(11) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C4C 1.534(10) 2_756 ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.543(10) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
C5C1 C9C 1.542(10) . ?
C5C1 H5C3 0.9900 . ?
C5C1 H5C4 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C7C C8C 1.536(10) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C7C1 C10C 1.55(6) . ?
C7C1 H7C3 0.9900 . ?
C7C1 H7C4 0.9900 . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
Cl1 O31 1.290(16) . ?
Cl1 O21 1.371(11) . ?
Cl1 O11 1.411(14) . ?
Cl1 O41 1.447(13) . ?
Cl4 O34 1.284(18) . ?
Cl4 O24 1.375(13) . ?
Cl4 O14 1.396(16) . ?
Cl4 O44 1.454(15) . ?
Cl2 O32 1.283(17) . ?
Cl2 O22 1.382(13) . ?
Cl2 O12 1.394(15) . ?
Cl2 O42 1.447(14) . ?
Cl3 O33 1.282(17) . ?
Cl3 O23 1.377(13) . ?
Cl3 O13 1.398(16) . ?
Cl3 O43 1.450(15) . ?
Cl5 O35 1.291(18) . ?
Cl5 O25 1.382(13) . ?
Cl5 O15 1.394(16) . ?
Cl5 O45 1.451(15) . ?
N1 C1 1.153(5) . ?
C1 C2 1.502(5) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9867 . ?
C2 H2F 0.9956 . ?
N2 C3 1.152(5) . ?
C3 C4 1.505(5) . ?
C4 H4A 0.9949 . ?
C4 H4B 1.0033 . ?
C4 H4C 0.9773 . ?

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
N1C Fe N1C 180.0 2_666 . ?
N1C Fe N1B 89.58(15) 2_666 . ?
N1C Fe N1B 90.41(15) . . ?
N1C Fe N1B 90.41(15) 2_666 2_666 ?
N1C Fe N1B 89.59(15) . 2_666 ?
N1B Fe N1B 180.0 . 2_666 ?
N1C Fe N1A 88.31(15) 2_666 . ?
N1C Fe N1A 91.69(15) . . ?
N1B Fe N1A 91.92(16) . . ?
N1B Fe N1A 88.08(15) 2_666 . ?
N1C Fe N1A 91.69(15) 2_666 2_666 ?
N1C Fe N1A 88.31(15) . 2_666 ?
N1B Fe N1A 88.08(15) . 2_666 ?
N1B Fe N1A 91.92(16) 2_666 2_666 ?
N1A Fe N1A 180.0 . 2_666 ?
N2A N1A C2A 109.3(4) . . ?
N2A N1A Fe 119.4(3) . . ?
C2A N1A Fe 129.6(3) . . ?
N3A N2A N1A 106.7(4) . . ?
N2A N3A C1A 111.9(4) . . ?
N2A N3A C5A 115.4(13) . . ?
C1A N3A C5A 131.5(13) . . ?
N2A N3A C7A 120.5(8) . . ?
C1A N3A C7A 127.2(8) . . ?
N3A C1A C2A 103.6(4) . . ?
N3A C1A C3A 125.6(5) . . ?
C2A C1A C3A 130.8(5) . . ?
N1A C2A C1A 108.5(4) . . ?
N1A C2A H2A 125.7 . . ?
C1A C2A H2A 125.7 . . ?
C1A C3A C4A 113.1(4) . . ?
C1A C3A H3A1 109.0 . . ?
C4A C3A H3A1 109.0 . . ?
C1A C3A H3A2 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
C4A C4A C3A 112.3(5) 2_665 . ?
C4A C4A H4A1 109.2 2_665 . ?
C3A C4A H4A1 109.2 . . ?
C4A C4A H4A2 109.2 2_665 . ?
C3A C4A H4A2 109.2 . . ?
H4A1 C4A H4A2 107.9 . . ?
N3A C5A C6A 123(3) . . ?
N3A C5A H5A1 106.7 . . ?
C6A C5A H5A1 106.7 . . ?
N3A C5A H5A2 106.7 . . ?
C6A C5A H5A2 106.7 . . ?
H5A1 C5A H5A2 106.6 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A N3A 102.0(11) . . ?
C8A C7A H7A1 111.4 . . ?
N3A C7A H7A1 111.4 . . ?
C8A C7A H7A2 111.4 . . ?
N3A C7A H7A2 111.4 . . ?
H7A1 C7A H7A2 109.2 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2B N1B C2B 109.4(4) . . ?
N2B N1B Fe 124.0(3) . . ?
C2B N1B Fe 126.3(4) . . ?
N1B N2B N3B 105.5(4) . . ?
C1B N3B N2B 112.5(5) . . ?
C1B N3B C6B 128.5(5) . . ?
N2B N3B C6B 118.9(5) . . ?
N3B C1B C2B 103.1(5) . . ?
N3B C1B C3B 125.0(6) . . ?
C2B C1B C3B 131.9(7) . . ?
N1B C2B C1B 109.5(5) . . ?
N1B C2B H2B 125.2 . . ?
C1B C2B H2B 125.2 . . ?
C5B C3B C1B 115.0(9) 2_567 . ?
C5B C3B C4B 85.8(16) 2_567 . ?
C1B C3B C4B 112.4(10) . . ?
C5B C3B H3B1 123.3 2_567 . ?
C1B C3B H3B1 109.0 . . ?
C4B C3B H3B1 108.9 . . ?
C5B C3B H3B2 100.6 2_567 . ?
C1B C3B H3B2 108.5 . . ?
C4B C3B H3B2 15.2 . . ?
H3B1 C3B H3B2 97.5 . . ?
C5B C3B H3B3 22.4 2_567 . ?
C1B C3B H3B3 111.6 . . ?
C4B C3B H3B3 107.0 . . ?
H3B1 C3B H3B3 107.9 . . ?
H3B2 C3B H3B3 121.1 . . ?
C3B C4B C5B 105.1(16) . . ?
C3B C4B H3B2 25.1 . . ?
C5B C4B H3B2 110.0 . . ?
C5B C4B H3B2 69.9 2_567 . ?
C3B C4B H4B1 110.7 . . ?
C5B C4B H4B1 110.7 . . ?
C5B C4B H4B1 84.1 2_567 . ?
H3B2 C4B H4B1 127.1 . . ?
C3B C4B H4B2 110.7 . . ?
C5B C4B H4B2 110.7 . . ?
C5B C4B H4B2 156.0 2_567 . ?
H3B2 C4B H4B2 86.3 . . ?
H4B1 C4B H4B2 108.8 . . ?
C3B C5B C4B 118.5(15) 2_567 . ?
C3B C5B H5B1 115.2 2_567 . ?
C4B C5B H5B1 113.3 . . ?
C4B C5B H5B1 88.8 2_567 . ?
C3B C5B H5B2 101.0 2_567 . ?
C4B C5B H5B2 97.4 . . ?
C4B C5B H5B2 149.9 2_567 . ?
H5B1 C5B H5B2 108.2 . . ?
N3B C6B C7B 111.9(7) . . ?
N3B C6B H6B1 109.2 . . ?
C7B C6B H6B1 109.2 . . ?
N3B C6B H6B2 109.2 . . ?
C7B C6B H6B2 109.2 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2C N1C C2C 109.4(4) . . ?
N2C N1C Fe 121.9(3) . . ?
C2C N1C Fe 128.2(3) . . ?
N1C N2C N3C 106.7(5) . . ?
C1C N3C N2C 111.4(5) . . ?
C1C N3C C7C 121.7(9) . . ?
N2C N3C C7C 126.4(9) . . ?
C1C N3C C7C1 120.8(12) . . ?
N2C N3C C7C1 116.3(12) . . ?
C1C N3C C5C1 137.9(14) . . ?
N2C N3C C5C1 110.4(14) . . ?
C1C N3C C5C 126.8(9) . . ?
N2C N3C C5C 119.2(10) . . ?
N3C C1C C2C 104.6(5) . . ?
N3C C1C C3C 124.4(6) . . ?
C2C C1C C3C 131.0(6) . . ?
N1C C2C C1C 107.9(5) . . ?
N1C C2C H2C 126.0 . . ?
C1C C2C H2C 126.0 . . ?
C4C C3C C1C 112.0(5) . . ?
C4C C3C H3C1 109.2 . . ?
C1C C3C H3C1 109.2 . . ?
C4C C3C H3C2 109.2 . . ?
C1C C3C H3C2 109.2 . . ?
H3C1 C3C H3C2 107.9 . . ?
C3C C4C C4C 111.4(8) . 2_756 ?
C3C C4C H4C1 109.3 . . ?
C4C C4C H4C1 109.3 2_756 . ?
C3C C4C H4C2 109.3 . . ?
C4C C4C H4C2 109.3 2_756 . ?
H4C1 C4C H4C2 108.0 . . ?
N3C C5C C6C 104.1(19) . . ?
N3C C5C H5C1 110.9 . . ?
C6C C5C H5C1 110.9 . . ?
N3C C5C H5C2 110.9 . . ?
C6C C5C H5C2 110.9 . . ?
H5C1 C5C H5C2 108.9 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N3C C5C1 C9C 99(2) . . ?
N3C C5C1 H5C3 111.9 . . ?
C9C C5C1 H5C3 111.9 . . ?
N3C C5C1 H5C4 111.9 . . ?
C9C C5C1 H5C4 111.9 . . ?
H5C3 C5C1 H5C4 109.6 . . ?
C5C1 C9C H9C1 109.5 . . ?
C5C1 C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C5C1 C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
N3C C7C C8C 113.7(18) . . ?
N3C C7C H7C1 108.8 . . ?
C8C C7C H7C1 108.8 . . ?
N3C C7C H7C2 108.8 . . ?
C8C C7C H7C2 108.8 . . ?
H7C1 C7C H7C2 107.7 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
N3C C7C1 C10C 95(3) . . ?
N3C C7C1 H7C3 112.8 . . ?
C10C C7C1 H7C3 112.8 . . ?
N3C C7C1 H7C4 112.8 . . ?
C10C C7C1 H7C4 112.8 . . ?
H7C3 C7C1 H7C4 110.2 . . ?
C7C1 C10C H10A 109.5 . . ?
C7C1 C10C H10B 109.5 . . ?
H10A C10C H10B 109.5 . . ?
C7C1 C10C H10C 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
O31 Cl1 O21 111.1(13) . . ?
O31 Cl1 O11 104.6(12) . . ?
O21 Cl1 O11 113.5(9) . . ?
O31 Cl1 O41 104.1(11) . . ?
O21 Cl1 O41 115.5(10) . . ?
O11 Cl1 O41 107.1(11) . . ?
O34 Cl4 O24 111.2(18) . . ?
O34 Cl4 O14 103.7(16) . . ?
O24 Cl4 O14 117.4(15) . . ?
O34 Cl4 O44 103.8(16) . . ?
O24 Cl4 O44 112.7(16) . . ?
O14 Cl4 O44 106.9(15) . . ?
O32 Cl2 O22 110.4(16) . . ?
O32 Cl2 O12 102.4(15) . . ?
O22 Cl2 O12 117.4(14) . . ?
O32 Cl2 O42 105.2(15) . . ?
O22 Cl2 O42 110.9(14) . . ?
O12 Cl2 O42 109.5(15) . . ?
O33 Cl3 O23 109.6(17) . . ?
O33 Cl3 O13 103.1(16) . . ?
O23 Cl3 O13 118.0(16) . . ?
O33 Cl3 O43 105.2(16) . . ?
O23 Cl3 O43 112.3(15) . . ?
O13 Cl3 O43 107.6(16) . . ?
O35 Cl5 O25 108.2(17) . . ?
O35 Cl5 O15 102.7(16) . . ?
O25 Cl5 O15 119.5(16) . . ?
O35 Cl5 O45 103.1(15) . . ?
O25 Cl5 O45 113.5(15) . . ?
O15 Cl5 O45 108.0(15) . . ?
N1 C1 C2 171(4) . . ?
C1 C2 H2D 94.1 . . ?
C1 C2 H2E 104.3 . . ?
H2D C2 H2E 111.4 . . ?
C1 C2 H2F 128.1 . . ?
H2D C2 H2F 109.3 . . ?
H2E C2 H2F 108.6 . . ?
N2 C3 C4 168(3) . . ?
C3 C4 H4A 94.0 . . ?
C3 C4 H4B 132.3 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 99.1 . . ?
H4A C4 H4C 110.3 . . ?
H4B C4 H4C 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A N2A N3A 0.9(6) . . . . ?
Fe N1A N2A N3A -165.4(4) . . . . ?
N1A N2A N3A C1A -0.4(6) . . . . ?
N1A N2A N3A C5A 168.6(15) . . . . ?
N1A N2A N3A C7A -173.8(7) . . . . ?
N2A N3A C1A C2A -0.3(6) . . . . ?
C5A N3A C1A C2A -167.0(18) . . . . ?
C7A N3A C1A C2A 172.6(8) . . . . ?
N2A N3A C1A C3A 177.8(5) . . . . ?
C5A N3A C1A C3A 11.1(19) . . . . ?
C7A N3A C1A C3A -9.3(11) . . . . ?
N2A N1A C2A C1A -1.2(6) . . . . ?
Fe N1A C2A C1A 163.4(3) . . . . ?
N3A C1A C2A N1A 0.9(5) . . . . ?
C3A C1A C2A N1A -177.1(5) . . . . ?
N3A C1A C3A C4A -79.2(7) . . . . ?
C2A C1A C3A C4A 98.3(7) . . . . ?
C1A C3A C4A C4A -65.1(8) . . . 2_665 ?
N2A N3A C5A C6A 4(3) . . . . ?
C1A N3A C5A C6A 170(2) . . . . ?
N2A N3A C7A C8A -74.3(15) . . . . ?
C1A N3A C7A C8A 113.4(13) . . . . ?
C2B N1B N2B N3B 0.2(7) . . . . ?
Fe N1B N2B N3B -173.6(4) . . . . ?
N1B N2B N3B C1B 0.9(8) . . . . ?
N1B N2B N3B C6B 177.4(6) . . . . ?
N2B N3B C1B C2B -1.6(9) . . . . ?
C6B N3B C1B C2B -177.6(8) . . . . ?
N2B N3B C1B C3B 177.4(8) . . . . ?
C6B N3B C1B C3B 1.4(14) . . . . ?
N2B N1B C2B C1B -1.2(8) . . . . ?
Fe N1B C2B C1B 172.4(5) . . . . ?
N3B C1B C2B N1B 1.6(9) . . . . ?
C3B C1B C2B N1B -177.2(8) . . . . ?
N3B C1B C3B C5B -177.7(16) . . . 2_567 ?
C2B C1B C3B C5B 1(2) . . . 2_567 ?
N3B C1B C3B C4B 86.3(13) . . . . ?
C2B C1B C3B C4B -95.0(15) . . . . ?
C5B C3B C4B C5B 61.6(16) 2_567 . . . ?
C1B C3B C4B C5B 176.9(12) . . . . ?
C1B C3B C4B C5B 115.4(10) . . . 2_567 ?
C3B C4B C5B C3B -87(2) . . . 2_567 ?
C5B C4B C5B C3B -47.4(17) 2_567 . . 2_567 ?
C3B C4B C5B C4B -39.1(11) . . . 2_567 ?
C5B C4B C5B C4B 0.000(1) 2_567 . . 2_567 ?
C1B N3B C6B C7B 104.1(10) . . . . ?
N2B N3B C6B C7B -71.8(10) . . . . ?
C2C N1C N2C N3C -0.6(7) . . . . ?
Fe N1C N2C N3C -173.2(4) . . . . ?
N1C N2C N3C C1C 0.6(8) . . . . ?
N1C N2C N3C C7C -171.4(15) . . . . ?
N1C N2C N3C C7C1 -143.1(15) . . . . ?
N1C N2C N3C C5C1 176.0(13) . . . . ?
N1C N2C N3C C5C 163.4(10) . . . . ?
N2C N3C C1C C2C -0.4(9) . . . . ?
C7C N3C C1C C2C 172.1(14) . . . . ?
C7C1 N3C C1C C2C 141.5(16) . . . . ?
C5C1 N3C C1C C2C -173.9(18) . . . . ?
C5C N3C C1C C2C -161.6(12) . . . . ?
N2C N3C C1C C3C 178.0(7) . . . . ?
C7C N3C C1C C3C -9.5(17) . . . . ?
C7C1 N3C C1C C3C -40.1(19) . . . . ?
C5C1 N3C C1C C3C 5(2) . . . . ?
C5C N3C C1C C3C 16.9(16) . . . . ?
N2C N1C C2C C1C 0.3(7) . . . . ?
Fe N1C C2C C1C 172.4(4) . . . . ?
N3C C1C C2C N1C 0.0(7) . . . . ?
C3C C1C C2C N1C -178.2(7) . . . . ?
N3C C1C C3C C4C -172.3(7) . . . . ?
C2C C1C C3C C4C 5.7(12) . . . . ?
C1C C3C C4C C4C 179.6(8) . . . 2_756 ?
C1C N3C C5C C6C -119(2) . . . . ?
N2C N3C C5C C6C 81(2) . . . . ?
C1C N3C C5C1 C9C -72(3) . . . . ?
N2C N3C C5C1 C9C 114(2) . . . . ?
C1C N3C C7C C8C -162.9(19) . . . . ?
N2C N3C C7C C8C 8(3) . . . . ?
C1C N3C C7C1 C10C 130(2) . . . . ?
N2C N3C C7C1 C10C -90(3) . . . . ?
C3C C4C C4C C3C 180.000(1) . . 2_756 2_756 ?
C4B C5B C3B C1B -172.1(17) . . 2_567 2_567 ?
C1B C3B C4B C4B 146.8(7) . . . 2_567 ?
C1B C3B C4B C5B 176.9(12) . . . . ?
C3A C4A C4A C3A 180.000(1) . . 2_665 2_665 ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_Bron20290116_A7_139_Pomiar22_295K
_database_code_depnum_ccdc_archive 'CCDC 1953184'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Bron20290116_A7_139_Pomiar22_295K 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.898 Why?
RESPONSE: At this temperature reflections at high angles are very weak and the crystal is unstable without mother liquor.
;
_vrf_PLAT084_Bron20290116_A7_139_Pomiar22_295K 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: At this temperature reflections at high angles are very weak and the crystal is unstable without mother liquor.
;
_vrf_PLAT911_Bron20290116_A7_139_Pomiar22_295K 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        538 Report
RESPONSE: At this temperature reflections at high angles are very weak and the crystal is unstable without mother liquor.
;
# Added during the CSD deposition process: Tuesday 09 June 2020 08:51 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.7647(12)
_cell_length_b                   12.3715(19)
_cell_length_c                   12.6339(12)
_cell_angle_alpha                80.904(11)
_cell_angle_beta                 71.656(10)
_cell_angle_gamma                72.218(12)
_cell_volume                     1517.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(1)
_cell_measurement_reflns_used    961
_cell_measurement_theta_min      3.4200
_cell_measurement_theta_max      21.6910

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.395
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            5943
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.250
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             5472
_reflns_number_gt                3177
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5472
_refine_ls_number_parameters     375
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1359
_refine_ls_wR_factor_ref         0.4091
_refine_ls_wR_factor_gt          0.3564
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_restrained_S_all      2.377
_refine_ls_shift/su_max          0.002
_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
Fe Fe 0.500000 0.500000 0.500000 0.0496(5) Uani 1 2 d S . P . .
N1A N 0.4696(6) 0.4271(5) 0.3651(4) 0.0589(15) Uani 1 1 d . . . . .
N2A N 0.5446(8) 0.3266(6) 0.3349(5) 0.081(2) Uani 1 1 d . . . . .
N3A N 0.5245(9) 0.3151(6) 0.2399(6) 0.090(2) Uani 1 1 d . . . . .
C1A C 0.4323(8) 0.4036(7) 0.2087(6) 0.0663(19) Uani 1 1 d . . . . .
C2A C 0.4012(7) 0.4772(7) 0.2907(6) 0.0642(18) Uani 1 1 d . . . . .
H2A H 0.342059 0.550107 0.293624 0.077 Uiso 1 1 calc R U . . .
C3A C 0.3861(9) 0.4148(9) 0.1106(6) 0.085(3) Uani 1 1 d . . . . .
H3A1 H 0.301283 0.474601 0.120157 0.101 Uiso 1 1 calc R U . . .
H3A2 H 0.367580 0.344361 0.104812 0.101 Uiso 1 1 calc R U . . .
C4A C 0.4881(10) 0.4425(8) 0.0009(6) 0.083(3) Uani 1 1 d . . . . .
H4A1 H 0.573884 0.384009 -0.008326 0.099 Uiso 1 1 calc R U . . .
H4A2 H 0.453857 0.441956 -0.061405 0.099 Uiso 1 1 calc R U . . .
C5A C 0.5864(16) 0.2093(12) 0.1852(11) 0.162(7) Uani 0.66(3) 1 d D U P A 1
H5A1 H 0.607030 0.225120 0.104840 0.194 Uiso 0.66(3) 1 calc R U P A 1
H5A2 H 0.523381 0.162613 0.207705 0.194 Uiso 0.66(3) 1 calc R U P A 1
C6A C 0.715(2) 0.147(2) 0.216(2) 0.187(13) Uani 0.66(3) 1 d D U P A 1
H6A1 H 0.755060 0.076600 0.179672 0.280 Uiso 0.66(3) 1 calc R U P A 1
H6A2 H 0.777166 0.192647 0.193096 0.280 Uiso 0.66(3) 1 calc R U P A 1
H6A3 H 0.693706 0.130281 0.295729 0.280 Uiso 0.66(3) 1 calc R U P A 1
C7A C 0.5864(16) 0.2093(12) 0.1852(11) 0.162(7) Uani 0.34(3) 1 d D . P A 2
H7A1 H 0.540683 0.203440 0.132208 0.194 Uiso 0.34(3) 1 calc R U P A 2
H7A2 H 0.589049 0.143570 0.238542 0.194 Uiso 0.34(3) 1 calc R U P A 2
C8A C 0.726(2) 0.225(4) 0.128(4) 0.187(13) Uani 0.34(3) 1 d D . P A 2
H8A1 H 0.781039 0.159552 0.086716 0.280 Uiso 0.34(3) 1 calc R U P A 2
H8A2 H 0.718359 0.291733 0.077885 0.280 Uiso 0.34(3) 1 calc R U P A 2
H8A3 H 0.766174 0.232544 0.183008 0.280 Uiso 0.34(3) 1 calc R U P A 2
N1B N 0.2984(5) 0.4988(5) 0.6053(4) 0.0587(15) Uani 1 1 d . . . . .
N2B N 0.1933(6) 0.5170(6) 0.5684(5) 0.0702(17) Uani 1 1 d . . . . .
N3B N 0.0866(6) 0.5228(7) 0.6580(6) 0.082(2) Uani 1 1 d . . . . .
C1B C 0.1214(9) 0.5105(9) 0.7505(8) 0.087(3) Uani 1 1 d . . . . .
C2B C 0.2583(8) 0.4921(8) 0.7183(5) 0.077(2) Uani 1 1 d . . . . .
H2B H 0.314064 0.477651 0.765097 0.092 Uiso 1 1 calc R U . . .
C3B C 0.0089(12) 0.5200(14) 0.8533(8) 0.170(7) Uani 1 1 d D U . . .
H3B1 H -0.046140 0.470966 0.853066 0.205 Uiso 1 1 calc R U . . .
H3B2 H -0.048314 0.597741 0.857699 0.205 Uiso 1 1 calc R U . . .
C4B C 0.0639(7) 0.4863(17) 0.9526(7) 0.238(11) Uani 1 1 d D U . . .
H4B1 H 0.114769 0.543664 0.963177 0.285 Uiso 1 1 d R U . . .
H4B2 H 0.149973 0.416480 0.940460 0.285 Uiso 1 1 d R U . . .
C6B C -0.0449(10) 0.5450(11) 0.6486(11) 0.124(4) Uani 1 1 d D U . . .
H6B1 H -0.105136 0.530062 0.721144 0.149 Uiso 1 1 calc R U . . .
H6B2 H -0.044747 0.493869 0.597749 0.149 Uiso 1 1 calc R U . . .
C7B C -0.0984(15) 0.6658(11) 0.6067(17) 0.175(7) Uani 1 1 d D U . . .
H7B1 H -0.188722 0.677065 0.601672 0.262 Uiso 1 1 calc R U . . .
H7B2 H -0.100593 0.716819 0.657588 0.262 Uiso 1 1 calc R U . . .
H7B3 H -0.040214 0.680632 0.534215 0.262 Uiso 1 1 calc R U . . .
N1C N 0.5868(6) 0.3332(5) 0.5708(4) 0.0584(14) Uani 1 1 d . . . . .
N2C N 0.5309(7) 0.2986(5) 0.6728(5) 0.0768(19) Uani 1 1 d . . . . .
N3C N 0.6158(8) 0.1968(6) 0.6926(6) 0.087(2) Uani 1 1 d D . . . .
C1C C 0.7229(9) 0.1683(7) 0.6065(7) 0.079(2) Uani 1 1 d . . . . .
C2C C 0.7017(8) 0.2549(6) 0.5243(7) 0.072(2) Uani 1 1 d . . . . .
H2C H 0.756549 0.258188 0.451100 0.087 Uiso 1 1 calc R U . . .
C3C C 0.8326(10) 0.0623(8) 0.6071(9) 0.101(3) Uani 1 1 d . . . . .
H3C1 H 0.795884 -0.002472 0.618168 0.121 Uiso 1 1 calc R U . . .
H3C2 H 0.869359 0.059527 0.668692 0.121 Uiso 1 1 calc R U . . .
C4C C 0.9435(11) 0.0551(8) 0.5000(11) 0.113(4) Uani 1 1 d . . . . .
H4C1 H 0.980705 0.119524 0.489223 0.135 Uiso 1 1 calc R U . . .
H4C2 H 0.906523 0.058580 0.438313 0.135 Uiso 1 1 calc R U . . .
C5C C 0.5882(19) 0.1523(19) 0.8130(9) 0.085(5) Uiso 0.3 1 d D . P B 11
H5C1 H 0.623511 0.190957 0.853213 0.102 Uiso 0.3 1 calc R U P B 11
H5C2 H 0.633187 0.071538 0.818206 0.102 Uiso 0.3 1 calc R U P B 11
C6C C 0.434(2) 0.173(4) 0.865(3) 0.127(10) Uiso 0.3 1 d D . P B 11
H6C1 H 0.415427 0.144774 0.941667 0.191 Uiso 0.3 1 calc R U P B 11
H6C2 H 0.390127 0.253088 0.859719 0.191 Uiso 0.3 1 calc R U P B 11
H6C3 H 0.399773 0.134035 0.824820 0.191 Uiso 0.3 1 calc R U P B 11
C5C1 C 0.5882(19) 0.1523(19) 0.8130(9) 0.085(5) Uiso 0.2 1 d D . P B 12
H5C3 H 0.544365 0.214977 0.861243 0.102 Uiso 0.2 1 calc R U P B 12
H5C4 H 0.672891 0.110127 0.829452 0.102 Uiso 0.2 1 calc R U P B 12
C9C C 0.495(6) 0.074(5) 0.833(5) 0.127(10) Uiso 0.2 1 d D . P B 12
H9C1 H 0.475577 0.044310 0.909626 0.191 Uiso 0.2 1 calc R U P B 12
H9C2 H 0.411082 0.116412 0.816766 0.191 Uiso 0.2 1 calc R U P B 12
H9C3 H 0.539106 0.011972 0.785099 0.191 Uiso 0.2 1 calc R U P B 12
C7C C 0.576(2) 0.1123(16) 0.7863(15) 0.109(7) Uiso 0.3 1 d D . P B 13
H7C1 H 0.654815 0.055745 0.800733 0.130 Uiso 0.3 1 calc R U P B 13
H7C2 H 0.517041 0.074492 0.771135 0.130 Uiso 0.3 1 calc R U P B 13
C8C C 0.500(5) 0.190(4) 0.884(3) 0.127(10) Uiso 0.3 1 d D . P B 13
H8C1 H 0.467941 0.144469 0.950158 0.191 Uiso 0.3 1 calc R U P B 13
H8C2 H 0.559701 0.226937 0.895373 0.191 Uiso 0.3 1 calc R U P B 13
H8C3 H 0.423231 0.245506 0.866055 0.191 Uiso 0.3 1 calc R U P B 13
C7C1 C 0.576(2) 0.1123(16) 0.7863(15) 0.109(7) Uiso 0.2 1 d D . P B 14
H7C3 H 0.630296 0.037588 0.761673 0.130 Uiso 0.2 1 calc R U P B 14
H7C4 H 0.482157 0.115948 0.793670 0.130 Uiso 0.2 1 calc R U P B 14
C10C C 0.585(8) 0.117(7) 0.905(3) 0.15(3) Uiso 0.2 1 d D . P B 14
H10A H 0.554573 0.055506 0.952471 0.223 Uiso 0.2 1 calc R U P B 14
H10B H 0.677156 0.109047 0.901910 0.223 Uiso 0.2 1 calc R U P B 14
H10C H 0.527874 0.188012 0.934153 0.223 Uiso 0.2 1 calc R U P B 14
Cl1 Cl 0.1802(9) 0.1369(8) 1.0734(8) 0.199(6) Uiso 0.261(4) 1 d D . P C 6
O11 O 0.1824(16) 0.2160(11) 0.9770(9) 0.101 Uiso 0.261(4) 1 d D U P C 6
O21 O 0.2532(13) 0.1618(11) 1.1398(10) 0.095(7) Uani 0.261(4) 1 d D . P C 6
O31 O 0.0418(10) 0.1464(15) 1.1387(12) 0.101 Uiso 0.261(4) 1 d D U P C 6
O41 O 0.2432(16) 0.0232(8) 1.0381(13) 0.101 Uiso 0.261(4) 1 d D U P C 6
Cl4 Cl 0.1149(10) 0.1172(8) 1.0531(8) 0.199(6) Uiso 0.239(4) 1 d D . P C 7
O14 O 0.0019(12) 0.2135(10) 1.0453(14) 0.101 Uiso 0.239(4) 1 d D U P C 7
O24 O 0.2033(13) 0.1499(12) 1.0991(12) 0.095(7) Uani 0.239(4) 1 d D . P C 7
O34 O 0.1888(16) 0.0779(14) 0.9438(9) 0.101 Uiso 0.239(4) 1 d D U P C 7
O44 O 0.0658(16) 0.0276(11) 1.1244(12) 0.101 Uiso 0.239(4) 1 d D U P C 7
Cl2 Cl -0.0587(10) 0.2310(9) 0.7966(9) 0.071(2) Uani 0.25 1 d D . P D 8
O12 O -0.093(3) 0.294(2) 0.7020(19) 0.158(9) Uiso 0.25 1 d D . P D 8
O22 O -0.048(4) 0.1128(13) 0.798(3) 0.24(3) Uiso 0.25 1 d D . P D 8
O32 O -0.155(3) 0.275(3) 0.8979(18) 0.158(9) Uiso 0.25 1 d D . P D 8
O42 O 0.0692(18) 0.241(2) 0.802(3) 0.121(8) Uiso 0.25 1 d D . P D 8
Cl3 Cl -0.103(3) 0.220(2) 0.836(2) 0.064(8) Uiso 0.1 1 d D . P E 9
O13 O -0.157(7) 0.305(5) 0.761(5) 0.158(9) Uiso 0.1 1 d D . P E 9
O23 O -0.203(6) 0.169(6) 0.909(5) 0.166(19) Uiso 0.1 1 d D . P E 9
O33 O -0.047(7) 0.267(6) 0.901(5) 0.166(19) Uiso 0.1 1 d D . P E 9
O43 O 0.007(5) 0.133(5) 0.775(5) 0.121(8) Uiso 0.1 1 d D . P E 9
Cl5 Cl -0.097(2) 0.2463(16) 0.8373(16) 0.056(5) Uiso 0.15 1 d D . P F 10
O15 O -0.217(3) 0.284(4) 0.802(4) 0.158(9) Uiso 0.15 1 d D . P F 10
O25 O 0.016(4) 0.270(4) 0.750(3) 0.166(19) Uiso 0.15 1 d D . P F 10
O35 O -0.067(5) 0.1269(18) 0.868(4) 0.158(9) Uiso 0.15 1 d D . P F 10
O45 O -0.115(4) 0.303(4) 0.935(3) 0.121(8) Uiso 0.15 1 d D . P F 10
N1 N 0.432(4) -0.034(3) 0.5138(18) 0.280(13) Uiso 0.32 1 d D . P G 12
C1 C 0.425(3) 0.000(3) 0.5961(17) 0.179(6) Uiso 0.32 1 d D . P G 12
C2 C 0.423(4) 0.042(3) 0.7020(18) 0.179(6) Uiso 0.32 1 d D . P G 12
H2D H 0.340040 0.100713 0.726776 0.268 Uiso 0.32 1 d R U P G 12
H2E H 0.498887 0.073238 0.681431 0.268 Uiso 0.32 1 d R U P G 12
H2F H 0.431281 -0.016497 0.761318 0.268 Uiso 0.32 1 d R U P G 12
N2 N 0.389(3) 0.069(2) 0.4103(15) 0.280(13) Uiso 0.68 1 d D . P H 13
C3 C 0.361(2) 0.1150(19) 0.4901(14) 0.179(6) Uiso 0.68 1 d D . P H 13
C4 C 0.336(2) 0.1770(18) 0.5911(14) 0.179(6) Uiso 0.68 1 d D . P H 13
H4A H 0.285144 0.255040 0.582683 0.268 Uiso 0.68 1 d R U P H 13
H4B H 0.422124 0.173874 0.599847 0.268 Uiso 0.68 1 d R U P H 13
H4C H 0.285696 0.140227 0.655986 0.268 Uiso 0.68 1 d R U P H 13


_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
Fe N1B 2.162(5) . ?
Fe N1B 2.162(5) 2_666 ?
Fe N1C 2.167(5) 2_666 ?
Fe N1C 2.167(5) . ?
Fe N1A 2.201(5) 2_666 ?
Fe N1A 2.201(5) . ?
N1A N2A 1.299(8) . ?
N1A C2A 1.335(8) . ?
N2A N3A 1.320(8) . ?
N3A C1A 1.337(10) . ?
N3A C7A 1.448(13) . ?
N3A C5A 1.448(13) . ?
C1A C2A 1.382(10) . ?
C1A C3A 1.447(10) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.538(11) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C4A 1.517(17) 2_665 ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.500(5) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A C8A 1.5000(11) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
N1B N2B 1.301(8) . ?
N1B C2B 1.352(8) . ?
N2B N3B 1.327(8) . ?
N3B C1B 1.309(11) . ?
N3B C6B 1.397(11) . ?
C1B C2B 1.355(11) . ?
C1B C3B 1.463(11) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.4994(10) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C4B 1.5003(11) 2_567 ?
C4B H4B1 1.0655 . ?
C4B H4B2 1.0443 . ?
C6B C7B 1.503(5) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
N1C N2C 1.305(8) . ?
N1C C2C 1.343(9) . ?
N2C N3C 1.351(8) . ?
N3C C1C 1.312(11) . ?
N3C C7C1 1.497(7) . ?
N3C C7C 1.497(7) . ?
N3C C5C 1.502(7) . ?
N3C C5C1 1.502(7) . ?
C1C C2C 1.389(10) . ?
C1C C3C 1.473(11) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.490(15) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C C4C 1.525(16) 2_756 ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C5C C6C 1.537(10) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C5C1 C9C 1.543(10) . ?
C5C1 H5C3 0.9700 . ?
C5C1 H5C4 0.9700 . ?
C9C H9C1 0.9600 . ?
C9C H9C2 0.9600 . ?
C9C H9C3 0.9600 . ?
C7C C8C 1.534(10) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C H8C1 0.9600 . ?
C8C H8C2 0.9600 . ?
C8C H8C3 0.9600 . ?
C7C1 C10C 1.541(10) . ?
C7C1 H7C3 0.9700 . ?
C7C1 H7C4 0.9700 . ?
C10C H10A 0.9600 . ?
C10C H10B 0.9600 . ?
C10C H10C 0.9600 . ?
Cl1 O11 1.4359(9) . ?
Cl1 O21 1.4359(9) . ?
Cl1 O31 1.4363(9) . ?
Cl1 O41 1.4364(10) . ?
Cl4 O34 1.4359(9) . ?
Cl4 O44 1.4361(10) . ?
Cl4 O14 1.4362(10) . ?
Cl4 O24 1.4364(9) . ?
Cl2 O12 1.407(9) . ?
Cl2 O22 1.428(9) . ?
Cl2 O32 1.430(9) . ?
Cl2 O42 1.443(9) . ?
Cl3 O13 1.415(9) . ?
Cl3 O23 1.430(10) . ?
Cl3 O33 1.433(10) . ?
Cl3 O43 1.439(10) . ?
Cl5 O15 1.417(9) . ?
Cl5 O35 1.429(9) . ?
Cl5 O25 1.430(10) . ?
Cl5 O45 1.441(9) . ?
N1 C1 1.1503(10) . ?
N1 N1 1.81(8) 2_656 ?
N1 C1 1.83(5) 2_656 ?
C1 C2 1.5002(10) . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
N2 C3 1.1506(10) . ?
C3 C4 1.5007(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
N1B Fe N1B 180.0 . 2_666 ?
N1B Fe N1C 88.8(2) . 2_666 ?
N1B Fe N1C 91.2(2) 2_666 2_666 ?
N1B Fe N1C 91.2(2) . . ?
N1B Fe N1C 88.8(2) 2_666 . ?
N1C Fe N1C 180.0 2_666 . ?
N1B Fe N1A 88.7(2) . 2_666 ?
N1B Fe N1A 91.3(2) 2_666 2_666 ?
N1C Fe N1A 92.2(2) 2_666 2_666 ?
N1C Fe N1A 87.8(2) . 2_666 ?
N1B Fe N1A 91.3(2) . . ?
N1B Fe N1A 88.7(2) 2_666 . ?
N1C Fe N1A 87.8(2) 2_666 . ?
N1C Fe N1A 92.2(2) . . ?
N1A Fe N1A 180.0(3) 2_666 . ?
N2A N1A C2A 109.4(5) . . ?
N2A N1A Fe 119.5(4) . . ?
C2A N1A Fe 129.8(5) . . ?
N1A N2A N3A 106.0(6) . . ?
N2A N3A C1A 113.6(7) . . ?
N2A N3A C7A 121.1(8) . . ?
C1A N3A C7A 124.9(8) . . ?
N2A N3A C5A 121.1(8) . . ?
C1A N3A C5A 124.9(8) . . ?
N3A C1A C2A 101.6(6) . . ?
N3A C1A C3A 126.6(8) . . ?
C2A C1A C3A 131.8(8) . . ?
N1A C2A C1A 109.2(7) . . ?
N1A C2A H2A 125.4 . . ?
C1A C2A H2A 125.4 . . ?
C1A C3A C4A 114.0(7) . . ?
C1A C3A H3A1 108.8 . . ?
C4A C3A H3A1 108.8 . . ?
C1A C3A H3A2 108.8 . . ?
C4A C3A H3A2 108.8 . . ?
H3A1 C3A H3A2 107.7 . . ?
C4A C4A C3A 111.9(9) 2_665 . ?
C4A C4A H4A1 109.2 2_665 . ?
C3A C4A H4A1 109.2 . . ?
C4A C4A H4A2 109.2 2_665 . ?
C3A C4A H4A2 109.2 . . ?
H4A1 C4A H4A2 107.9 . . ?
N3A C5A C6A 109.9(13) . . ?
N3A C5A H5A1 109.7 . . ?
C6A C5A H5A1 109.7 . . ?
N3A C5A H5A2 109.7 . . ?
C6A C5A H5A2 109.7 . . ?
H5A1 C5A H5A2 108.2 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N3A C7A C8A 99.0(18) . . ?
N3A C7A H7A1 112.0 . . ?
C8A C7A H7A1 112.0 . . ?
N3A C7A H7A2 112.0 . . ?
C8A C7A H7A2 112.0 . . ?
H7A1 C7A H7A2 109.6 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2B N1B C2B 109.4(6) . . ?
N2B N1B Fe 124.2(4) . . ?
C2B N1B Fe 126.0(5) . . ?
N1B N2B N3B 106.3(5) . . ?
C1B N3B N2B 111.6(6) . . ?
C1B N3B C6B 126.8(8) . . ?
N2B N3B C6B 121.6(8) . . ?
N3B C1B C2B 105.7(7) . . ?
N3B C1B C3B 115.2(9) . . ?
C2B C1B C3B 139.1(10) . . ?
N1B C2B C1B 106.9(8) . . ?
N1B C2B H2B 126.6 . . ?
C1B C2B H2B 126.6 . . ?
C1B C3B C4B 109.7(9) . . ?
C1B C3B H3B1 109.7 . . ?
C4B C3B H3B1 109.7 . . ?
C1B C3B H3B2 109.7 . . ?
C4B C3B H3B2 109.7 . . ?
H3B1 C3B H3B2 108.2 . . ?
C3B C4B C4B 101.5(10) . 2_567 ?
C3B C4B H4B1 113.1 . . ?
C4B C4B H4B1 100.9 2_567 . ?
C3B C4B H4B2 113.3 . . ?
C4B C4B H4B2 132.0 2_567 . ?
H4B1 C4B H4B2 94.8 . . ?
N3B C6B C7B 112.5(10) . . ?
N3B C6B H6B1 109.1 . . ?
C7B C6B H6B1 109.1 . . ?
N3B C6B H6B2 109.1 . . ?
C7B C6B H6B2 109.1 . . ?
H6B1 C6B H6B2 107.8 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2C N1C C2C 110.6(6) . . ?
N2C N1C Fe 121.1(4) . . ?
C2C N1C Fe 128.3(5) . . ?
N1C N2C N3C 105.6(6) . . ?
C1C N3C N2C 112.0(6) . . ?
C1C N3C C7C1 122.2(11) . . ?
N2C N3C C7C1 123.7(12) . . ?
C1C N3C C7C 122.2(11) . . ?
N2C N3C C7C 123.7(12) . . ?
C1C N3C C5C 131.3(10) . . ?
N2C N3C C5C 114.8(10) . . ?
C1C N3C C5C1 131.3(10) . . ?
N2C N3C C5C1 114.8(10) . . ?
N3C C1C C2C 104.8(7) . . ?
N3C C1C C3C 122.9(8) . . ?
C2C C1C C3C 132.3(9) . . ?
N1C C2C C1C 106.9(7) . . ?
N1C C2C H2C 126.6 . . ?
C1C C2C H2C 126.6 . . ?
C1C C3C C4C 111.0(8) . . ?
C1C C3C H3C1 109.4 . . ?
C4C C3C H3C1 109.4 . . ?
C1C C3C H3C2 109.4 . . ?
C4C C3C H3C2 109.4 . . ?
H3C1 C3C H3C2 108.0 . . ?
C3C C4C C4C 111.1(12) . 2_756 ?
C3C C4C H4C1 109.4 . . ?
C4C C4C H4C1 109.4 2_756 . ?
C3C C4C H4C2 109.4 . . ?
C4C C4C H4C2 109.4 2_756 . ?
H4C1 C4C H4C2 108.0 . . ?
N3C C5C C6C 109(2) . . ?
N3C C5C H5C1 109.9 . . ?
C6C C5C H5C1 109.9 . . ?
N3C C5C H5C2 109.9 . . ?
C6C C5C H5C2 109.9 . . ?
H5C1 C5C H5C2 108.3 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N3C C5C1 C9C 108(3) . . ?
N3C C5C1 H5C3 110.1 . . ?
C9C C5C1 H5C3 110.1 . . ?
N3C C5C1 H5C4 110.1 . . ?
C9C C5C1 H5C4 110.1 . . ?
H5C3 C5C1 H5C4 108.4 . . ?
C5C1 C9C H9C1 109.5 . . ?
C5C1 C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C5C1 C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
N3C C7C C8C 101(2) . . ?
N3C C7C H7C1 111.5 . . ?
C8C C7C H7C1 111.5 . . ?
N3C C7C H7C2 111.5 . . ?
C8C C7C H7C2 111.5 . . ?
H7C1 C7C H7C2 109.3 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
N3C C7C1 C10C 122(3) . . ?
N3C C7C1 H7C3 106.7 . . ?
C10C C7C1 H7C3 106.7 . . ?
N3C C7C1 H7C4 106.7 . . ?
C10C C7C1 H7C4 106.7 . . ?
H7C3 C7C1 H7C4 106.6 . . ?
C7C1 C10C H10A 109.5 . . ?
C7C1 C10C H10B 109.5 . . ?
H10A C10C H10B 109.5 . . ?
C7C1 C10C H10C 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
O11 Cl1 O21 109.50(9) . . ?
O11 Cl1 O31 109.48(9) . . ?
O21 Cl1 O31 109.48(9) . . ?
O11 Cl1 O41 109.47(9) . . ?
O21 Cl1 O41 109.48(9) . . ?
O31 Cl1 O41 109.43(9) . . ?
O34 Cl4 O44 109.50(9) . . ?
O34 Cl4 O14 109.49(9) . . ?
O44 Cl4 O14 109.47(9) . . ?
O34 Cl4 O24 109.47(9) . . ?
O44 Cl4 O24 109.46(9) . . ?
O14 Cl4 O24 109.45(9) . . ?
O12 Cl2 O22 112.7(13) . . ?
O12 Cl2 O32 111.5(13) . . ?
O22 Cl2 O32 108.7(13) . . ?
O12 Cl2 O42 110.9(12) . . ?
O22 Cl2 O42 108.1(13) . . ?
O32 Cl2 O42 104.6(12) . . ?
O13 Cl3 O23 111.5(14) . . ?
O13 Cl3 O33 110.5(14) . . ?
O23 Cl3 O33 109.3(14) . . ?
O13 Cl3 O43 110.5(14) . . ?
O23 Cl3 O43 108.3(13) . . ?
O33 Cl3 O43 106.6(13) . . ?
O15 Cl5 O35 110.8(14) . . ?
O15 Cl5 O25 110.7(14) . . ?
O35 Cl5 O25 109.2(14) . . ?
O15 Cl5 O45 109.8(13) . . ?
O35 Cl5 O45 107.2(13) . . ?
O25 Cl5 O45 109.0(13) . . ?
C1 N1 C1 109(3) . 2_656 ?
N1 N1 C1 36.9(12) 2_656 2_656 ?
N1 C1 C2 177(3) . . ?
C1 C2 H2D 109.2 . . ?
C1 C2 H2E 104.9 . . ?
H2D C2 H2E 109.5 . . ?
C1 C2 H2F 114.2 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
N2 C3 C4 175.5(17) . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 107.9 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A N2A N3A 1.1(9) . . . . ?
Fe N1A N2A N3A -167.4(5) . . . . ?
N1A N2A N3A C1A -3.1(10) . . . . ?
N1A N2A N3A C7A -176.1(11) . . . . ?
N1A N2A N3A C5A -176.1(11) . . . . ?
N2A N3A C1A C2A 3.7(10) . . . . ?
C7A N3A C1A C2A 176.4(11) . . . . ?
C5A N3A C1A C2A 176.4(11) . . . . ?
N2A N3A C1A C3A -178.4(8) . . . . ?
C7A N3A C1A C3A -5.7(16) . . . . ?
C5A N3A C1A C3A -5.7(16) . . . . ?
N2A N1A C2A C1A 1.1(9) . . . . ?
Fe N1A C2A C1A 168.1(5) . . . . ?
N3A C1A C2A N1A -2.8(9) . . . . ?
C3A C1A C2A N1A 179.4(8) . . . . ?
N3A C1A C3A C4A -75.9(12) . . . . ?
C2A C1A C3A C4A 101.4(11) . . . . ?
C1A C3A C4A C4A -64.0(14) . . . 2_665 ?
N2A N3A C5A C6A -27(2) . . . . ?
C1A N3A C5A C6A 161.2(17) . . . . ?
N2A N3A C7A C8A -81(2) . . . . ?
C1A N3A C7A C8A 107(2) . . . . ?
C2B N1B N2B N3B 0.5(9) . . . . ?
Fe N1B N2B N3B -172.7(5) . . . . ?
N1B N2B N3B C1B 1.0(10) . . . . ?
N1B N2B N3B C6B 178.1(9) . . . . ?
N2B N3B C1B C2B -2.1(11) . . . . ?
C6B N3B C1B C2B -179.0(10) . . . . ?
N2B N3B C1B C3B 177.8(9) . . . . ?
C6B N3B C1B C3B 0.9(17) . . . . ?
N2B N1B C2B C1B -1.8(10) . . . . ?
Fe N1B C2B C1B 171.3(6) . . . . ?
N3B C1B C2B N1B 2.3(11) . . . . ?
C3B C1B C2B N1B -177.5(14) . . . . ?
N3B C1B C3B C4B 171.1(13) . . . . ?
C2B C1B C3B C4B -9(2) . . . . ?
C1B C3B C4B C4B 174.0(16) . . . 2_567 ?
C1B N3B C6B C7B 105.9(14) . . . . ?
N2B N3B C6B C7B -70.8(15) . . . . ?
C2C N1C N2C N3C 2.0(9) . . . . ?
Fe N1C N2C N3C -175.1(5) . . . . ?
N1C N2C N3C C1C 0.8(10) . . . . ?
N1C N2C N3C C7C1 -163.1(13) . . . . ?
N1C N2C N3C C7C -163.1(13) . . . . ?
N1C N2C N3C C5C 167.3(10) . . . . ?
N1C N2C N3C C5C1 167.3(10) . . . . ?
N2C N3C C1C C2C -3.1(11) . . . . ?
C7C1 N3C C1C C2C 161.1(13) . . . . ?
C7C N3C C1C C2C 161.1(13) . . . . ?
C5C N3C C1C C2C -166.7(14) . . . . ?
C5C1 N3C C1C C2C -166.7(14) . . . . ?
N2C N3C C1C C3C 178.7(8) . . . . ?
C7C1 N3C C1C C3C -17.0(18) . . . . ?
C7C N3C C1C C3C -17.0(18) . . . . ?
C5C N3C C1C C3C 15(2) . . . . ?
C5C1 N3C C1C C3C 15(2) . . . . ?
N2C N1C C2C C1C -3.9(9) . . . . ?
Fe N1C C2C C1C 173.0(6) . . . . ?
N3C C1C C2C N1C 4.2(10) . . . . ?
C3C C1C C2C N1C -177.9(10) . . . . ?
N3C C1C C3C C4C -177.6(10) . . . . ?
C2C C1C C3C C4C 4.9(17) . . . . ?
C1C C3C C4C C4C -179.5(11) . . . 2_756 ?
C1C N3C C5C C6C -154(2) . . . . ?
N2C N3C C5C C6C 43(3) . . . . ?
C1C N3C C5C1 C9C -103(3) . . . . ?
N2C N3C C5C1 C9C 94(3) . . . . ?
C1C N3C C7C C8C 153(2) . . . . ?
N2C N3C C7C C8C -44(3) . . . . ?
C1C N3C C7C1 C10C 112(4) . . . . ?
N2C N3C C7C1 C10C -86(4) . . . . ?
C1 N1 C1 N1 -0.001(3) 2_656 . . 2_656 ?
C1C C3C C4C C4C -179.5(11) . . . 2_756 ?
C3C C4C C4C C3C 180.000(1) . . 2_756 2_756 ?
C1B C3B C4B C4B 174.0(16) . . . 2_567 ?
C3B C4B C4B C3B 180.000(2) . . 2_567 2_567 ?
C1A C3A C4A C4A -64.0(14) . . . 2_665 ?
C3A C4A C4A C3A 180.000(1) . . 2_665 2_665 ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.146

