#------------------------------------------------------------------------------
#$Date: 2025-04-11 01:12:06 +0300 (Fri, 11 Apr 2025) $
#$Revision: 299257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/43/1574393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574393
loop_
_publ_author_name
'Sephton, Holly E.'
'Watson, Rhiannon L.'
'Shahid, Namrah'
'Vasili, Hari Babu'
'Baker, Daniel'
'Saha, Dipankar'
'Berdiell, Izar Capel'
'Pask, Christopher M.'
'Cespedes, Oscar'
'Halcrow, Malcolm'
_publ_section_title
;
 The Impact of Whole-Molecule Disorder on Spin-Crossover in a Family of
 Isomorphous Molecular Crystals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC00090D
_journal_year                    2025
_chemical_absolute_configuration ab
_chemical_formula_moiety         'C24 H22 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C24 H22 Cl2 Fe N10 O8'
_chemical_formula_weight         705.26
_chemical_name_systematic
Bis[2-{4-methylpyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)diperchlorate
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2024-12-17 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.453(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0959(2)
_cell_length_b                   9.1543(2)
_cell_length_c                   18.0900(3)
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.10
_cell_volume                     1493.57(5)
_computing_cell_refinement       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2020)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Diamond Light Source station I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19007
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         1.100
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIALS 3.dev.728-gc72b5fc4a
Scaling & analysis of unmerged intensities, absorption correction 
using spherical harmonics
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       fragment
_exptl_crystal_F_000             720
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                4439
_reflns_number_total             7765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00090d2.cif
_cod_data_source_block           RW5_180d
_cod_database_code               1574393
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3A-O37A
 1.43756 with sigma of 0.02
 Cl3A-O38A
 1.43756 with sigma of 0.02
 Cl3A-O39A
 1.43756 with sigma of 0.02
 Cl3A-O40A
 1.43756 with sigma of 0.02
 Cl3B-O37B
 1.43756 with sigma of 0.02
 Cl3B-O38B
 1.43756 with sigma of 0.02
 Cl3B-O39B
 1.43756 with sigma of 0.02
 Cl3B-O40B
 1.43756 with sigma of 0.02
 O37A-O38A
 2.347535 with sigma of 0.02
 O37A-O39A
 2.347535 with sigma of 0.02
 O37A-O40A
 2.347535 with sigma of 0.02
 O38A-O39A
 2.347535 with sigma of 0.02
 O38A-O40A
 2.347535 with sigma of 0.02
 O39A-O40A
 2.347535 with sigma of 0.02
 O37B-O38B
 2.347535 with sigma of 0.02
 O37B-O39B
 2.347535 with sigma of 0.02
 O37B-O40B
 2.347535 with sigma of 0.02
 O38B-O39B
 2.347535 with sigma of 0.02
 O38B-O40B
 2.347535 with sigma of 0.02
 O39B-O40B
 2.347535 with sigma of 0.02
 Cl4A-O42A
 1.43756 with sigma of 0.02
 Cl4A-O43A
 1.43756 with sigma of 0.02
 Cl4A-O44A
 1.43756 with sigma of 0.02
 Cl4A-O45A
 1.43756 with sigma of 0.02
 Cl4B-O42B
 1.43756 with sigma of 0.02
 Cl4B-O43B
 1.43756 with sigma of 0.02
 Cl4B-O44B
 1.43756 with sigma of 0.02
 Cl4B-O45B
 1.43756 with sigma of 0.02
 O42A-O43A
 2.347535 with sigma of 0.02
 O42A-O44A
 2.347535 with sigma of 0.02
 O42A-O45A
 2.347535 with sigma of 0.02
 O43A-O44A
 2.347535 with sigma of 0.02
 O43A-O45A
 2.347535 with sigma of 0.02
 O44A-O45A
 2.347535 with sigma of 0.02
 O42B-O43B
 2.347535 with sigma of 0.02
 O42B-O44B
 2.347535 with sigma of 0.02
 O42B-O45B
 2.347535 with sigma of 0.02
 O43B-O44B
 2.347535 with sigma of 0.02
 O43B-O45B
 2.347535 with sigma of 0.02
 O44B-O45B
 2.347535 with sigma of 0.02
 N2A-C3A \\sim N2A-C7A \\sim N2B-C3B \\sim N2B-C7B
 with sigma of 0.01
 N19A-C20A \\sim N19A-C24A \\sim N19B-C20B \\sim N19B-C24B
 with sigma of 0.01
 C20A-C21A \\sim C23A-C24A \\sim C20B-C21B \\sim C23B-C24B
 with sigma of 0.01
 C21A-C22A \\sim C22A-C23A \\sim C21B-C22B \\sim C22B-C23B
 with sigma of 0.01
 C20A-N25A \\sim C24A-N30A \\sim C20B-N25B \\sim C24B-N30B
 with sigma of 0.01
 N8A-N9A \\sim N13A-N14A \\sim N8B-N9B \\sim N13B-N14B
 with sigma of 0.01
 N25A-N26A \\sim N30A-N31A \\sim N25B-N26B \\sim N30B-N31B
 with sigma of 0.01
 N9A-C10A \\sim N14A-C15A \\sim N9B-C10B \\sim N14B-C15B
 with sigma of 0.01
 N8A-C11A \\sim N9A-C11A \\sim N8B-C11B \\sim N9B-C11B
 with sigma of 0.01
 N8A-C10A \\sim N9A-C12A \\sim N8B-C10B \\sim N9B-C12B
 with sigma of 0.01
 N13A-C16A \\sim N14A-C16A \\sim N13B-C16B \\sim N14B-C16B
 with sigma of 0.01
 N13A-C15A \\sim N14A-C17A \\sim N13B-C15B \\sim N14B-C17B
 with sigma of 0.01
 N25A-C28A \\sim N26A-C28A \\sim N25B-C28B \\sim N26B-C28B
 with sigma of 0.01
 N25A-C27A \\sim N26A-C29A \\sim N25B-C27B \\sim N26B-C29B
 with sigma of 0.01
 N26A-C27A \\sim N31A-C32A \\sim N26B-C27B \\sim N31B-C32B
 with sigma of 0.01
 N30A-C33A \\sim N31A-C33A \\sim N30B-C33B \\sim N31B-C33B
 with sigma of 0.01
 N30A-C32A \\sim N31A-C34A \\sim N30B-C32B \\sim N31B-C34B
 with sigma of 0.01
 N8A-C12A \\sim N13A-C17A \\sim N8B-C12B \\sim N13B-C17B
 with sigma of 0.01
 N25A-C29A \\sim N30A-C34A \\sim N25B-C29B \\sim N30B-C34B
 with sigma of 0.01
 C10A-C11A \\sim C15A-C16A \\sim C10B-C11B \\sim C15B-C16B
 with sigma of 0.01
 C27A-C28A \\sim C32A-C33A \\sim C27B-C28B \\sim C32B-C33B
 with sigma of 0.01
 C11A-C12A \\sim C16A-C17A \\sim C11B-C12B \\sim C16B-C17B
 with sigma of 0.01
 C28A-C29A \\sim C33A-C34A \\sim C28B-C29B \\sim C33B-C34B
 with sigma of 0.01
 C11A-C18A \\sim C28B-C35A \\sim C16B-C18B \\sim C33B-C35B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N25B \\sim N26B \\sim C27B \\sim C28B \\sim C29B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Cl3A \\sim Cl3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Fe1A(0.5) Fe1B(0.25) Fe1C(0.25) N2A(0.6) C3A(0.6) C4A(0.6)
 H4A(0.6) C5A(0.6) H5A(0.6) C6A(0.6) H6A(0.6) C7A(0.6) N8A(0.6) N9A(0.6)
 C10A(0.6) H10A(0.6) C11A(0.6) C12A(0.6) H12A(0.6) N13A(0.6) N14A(0.6)
 C15A(0.6) H15A(0.6) C16A(0.6) H16A(0.6) C17A(0.6) H17A(0.6) C18A(0.6)
 H18A(0.6) H18B(0.6) H18C(0.6) N19A(0.8) C20A(0.8) C21A(0.8) H21A(0.8)
 C22A(0.8) H22A(0.8) C23A(0.8) H23A(0.8) C24A(0.8) N25A(0.8) N26A(0.8)
 C27A(0.8) H27A(0.8) C28A(0.8) C29A(0.8) H29A(0.8) N30A(0.8) N31A(0.8)
 C32A(0.8) H32A(0.8) C33A(0.8) H33A(0.8) C34A(0.8) H34A(0.8) C35A(0.8)
 H35A(0.8) H35B(0.8) H35C(0.8) N2B(0.4) C3B(0.4) C4B(0.4) H4B(0.4) C5B(0.4)
 H5B(0.4) C6B(0.4) H6B(0.4) C7B(0.4) N8B(0.4) N9B(0.4) C10B(0.4) H10B(0.4)
 C11B(0.4) H11B(0.4) C12B(0.4) H12B(0.4) N13B(0.4) N14B(0.4) C15B(0.4)
 H15B(0.4) C16B(0.4) C17B(0.4) H17B(0.4) C18B(0.4) H18D(0.4) H18E(0.4)
 H18F(0.4) N19B(0.2) C20B(0.2) C21B(0.2) H21B(0.2) C22B(0.2) H22B(0.2)
 C23B(0.2) H23B(0.2) C24B(0.2) N25B(0.2) N26B(0.2) C27B(0.2) H27B(0.2)
 C28B(0.2) H28B(0.2) C29B(0.2) H29B(0.2) N30B(0.2) N31B(0.2) C32B(0.2)
 H32B(0.2) C33B(0.2) C34B(0.2) H34B(0.2) C35B(0.2) H35D(0.2) H35E(0.2)
 H35F(0.2) Cl3A(0.5) O37A(0.5) O38A(0.5) O39A(0.5) O40A(0.5) Cl3B(0.5)
 O37B(0.5) O38B(0.5) O39B(0.5) O40B(0.5) Cl4A(0.5) O42A(0.5) O43A(0.5)
 O44A(0.5) O45A(0.5) Cl4B(0.5) O42B(0.5) O43B(0.5) O44B(0.5) O45B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C12A(H12A), C15A(H15A), C16A(H16A),
 C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C27A(H27A), C29A(H29A),
 C32A(H32A), C33A(H33A), C34A(H34A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C15B(H15B), C17B(H17B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C29B(H29B), C32B(H32B), C34B(H34B)
5.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C35A(H35A,H35B,H35C), C18B(H18D,H18E,H18F), C35B(H35D,
 H35E,H35F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.7500(5) 0.4440(5) 0.75193(17) 0.0556(8) Uani 0.5 1 d . . P . .
Fe1B Fe 0.6928(3) 0.4452(6) 0.73977(18) 0.0424(10) Uiso 0.25 1 d . . P . .
Fe1C Fe 0.7365(8) 0.4062(6) 0.7458(3) 0.0334(12) Uiso 0.25 1 d . . P . .
N2A N 0.7450(8) 0.4411(9) 0.6449(3) 0.0512(16) Uani 0.6 1 d D . P A 1
C3A C 0.6302(11) 0.5002(10) 0.6040(4) 0.0516(18) Uani 0.6 1 d D . P A 1
C4A C 0.6160(11) 0.5196(11) 0.5270(4) 0.0587(19) Uani 0.6 1 d . . P A 1
H4A H 0.531738 0.562601 0.498684 0.070 Uiso 0.6 1 calc R U P A 1
C5A C 0.7397(13) 0.4685(10) 0.4958(6) 0.057(2) Uani 0.6 1 d . . P A 1
H5A H 0.738806 0.477405 0.443397 0.069 Uiso 0.6 1 calc R U P A 1
C6A C 0.8644(10) 0.4054(11) 0.5370(4) 0.059(2) Uani 0.6 1 d . . P A 1
H6A H 0.946098 0.370930 0.514104 0.071 Uiso 0.6 1 calc R U P A 1
C7A C 0.8616(10) 0.3961(9) 0.6125(5) 0.0544(19) Uani 0.6 1 d D . P A 1
N8A N 0.5234(9) 0.5443(9) 0.6487(3) 0.0548(18) Uani 0.6 1 d D . P A 1
N9A N 0.5487(10) 0.5169(12) 0.7242(3) 0.056(2) Uani 0.6 1 d D . P A 1
C10A C 0.4351(14) 0.5680(16) 0.7544(4) 0.066(3) Uani 0.6 1 d D . P A 1
H10A H 0.424816 0.564586 0.805996 0.079 Uiso 0.6 1 calc R U P A 1
C11A C 0.3301(12) 0.6291(13) 0.6977(5) 0.073(3) Uani 0.6 1 d D . P A 1
C12A C 0.3912(11) 0.6114(11) 0.6344(4) 0.063(2) Uani 0.6 1 d D . P A 1
H12A H 0.347231 0.641874 0.586412 0.076 Uiso 0.6 1 calc R U P A 1
N13A N 0.9689(7) 0.3414(9) 0.6655(3) 0.0582(16) Uani 0.6 1 d D . P A 1
N14A N 0.9500(9) 0.3468(10) 0.7390(4) 0.064(2) Uani 0.6 1 d D . P A 1
C15A C 1.0709(10) 0.3033(14) 0.7799(5) 0.076(3) Uani 0.6 1 d D . P A 1
H15A H 1.087601 0.299236 0.832830 0.091 Uiso 0.6 1 calc R U P A 1
C16A C 1.1714(11) 0.2638(14) 0.7307(6) 0.089(3) Uani 0.6 1 d D . P A 1
H16A H 1.268529 0.226628 0.744639 0.106 Uiso 0.6 1 calc R U P A 1
C17A C 1.1072(10) 0.2872(12) 0.6607(6) 0.072(3) Uani 0.6 1 d D . P A 1
H17A H 1.149738 0.269411 0.616248 0.087 Uiso 0.6 1 calc R U P A 1
C18A C 0.1792(11) 0.6930(16) 0.7120(7) 0.101(4) Uani 0.6 1 d D . P A 1
H18A H 0.193896 0.791495 0.732807 0.151 Uiso 0.6 1 calc R U P A 1
H18B H 0.135412 0.630440 0.747254 0.151 Uiso 0.6 1 calc R U P A 1
H18C H 0.112640 0.697523 0.664869 0.151 Uiso 0.6 1 calc R U P A 1
N19A N 0.7340(7) 0.4020(7) 0.8508(3) 0.0561(14) Uani 0.8 1 d D . P A 1
C20A C 0.7888(8) 0.5071(10) 0.8975(3) 0.0565(15) Uani 0.8 1 d D . P A 1
C21A C 0.7942(8) 0.4989(10) 0.9732(3) 0.0645(16) Uani 0.8 1 d D . P A 1
H21A H 0.830757 0.576332 1.005417 0.077 Uiso 0.8 1 calc R U P A 1
C22A C 0.7413(8) 0.3666(8) 0.9998(4) 0.0648(16) Uani 0.8 1 d D . P A 1
H22A H 0.745011 0.352906 1.052073 0.078 Uiso 0.8 1 calc R U P A 1
C23A C 0.6834(9) 0.2547(9) 0.9519(3) 0.0623(16) Uani 0.8 1 d D . P A 1
H23A H 0.646706 0.166636 0.970353 0.075 Uiso 0.8 1 calc R U P A 1
C24A C 0.6823(8) 0.2782(9) 0.8775(3) 0.0565(15) Uani 0.8 1 d D . P A 1
N25A N 0.8355(10) 0.6260(8) 0.8588(3) 0.0684(18) Uani 0.8 1 d D . P A 1
N26A N 0.8147(8) 0.6181(7) 0.7817(3) 0.0651(17) Uani 0.8 1 d D . P A 1
C27A C 0.8605(11) 0.7448(9) 0.7568(4) 0.074(2) Uani 0.8 1 d D . P A 1
H27A H 0.855939 0.771901 0.705837 0.088 Uiso 0.8 1 calc R U P A 1
C28A C 0.9172(11) 0.8329(10) 0.8183(4) 0.075(2) Uani 0.8 1 d D . P A 1
C29A C 0.8927(11) 0.7556(11) 0.8805(4) 0.072(2) Uani 0.8 1 d D . P A 1
H29A H 0.912957 0.788681 0.930574 0.086 Uiso 0.8 1 calc R U P A 1
N30A N 0.6293(8) 0.1851(7) 0.8197(3) 0.0642(14) Uani 0.8 1 d D . P A 1
N31A N 0.6396(10) 0.2293(8) 0.7473(4) 0.077(2) Uani 0.8 1 d D . P A 1
C32A C 0.5887(13) 0.1209(10) 0.7030(5) 0.085(3) Uani 0.8 1 d D . P A 1
H32A H 0.580405 0.122167 0.650110 0.103 Uiso 0.8 1 calc R U P A 1
C33A C 0.5491(11) 0.0040(10) 0.7460(5) 0.085(2) Uani 0.8 1 d D . P A 1
H33A H 0.512235 -0.088340 0.728221 0.102 Uiso 0.8 1 calc R U P A 1
C34A C 0.5739(9) 0.0488(9) 0.8185(5) 0.0692(17) Uani 0.8 1 d D . P A 1
H34A H 0.555219 -0.006642 0.860645 0.083 Uiso 0.8 1 calc R U P A 1
C35A C 0.9764(10) 0.9857(9) 0.8127(5) 0.087(2) Uani 0.8 1 d . . P A 1
H35A H 0.950594 1.044374 0.854452 0.131 Uiso 0.8 1 calc R U P A 1
H35B H 0.932576 1.029942 0.765573 0.131 Uiso 0.8 1 calc R U P A 1
H35C H 1.084453 0.982283 0.814347 0.131 Uiso 0.8 1 calc R U P A 1
N2B N 0.6923(14) 0.4746(16) 0.6390(7) 0.057(4) Uiso 0.4 1 d D . P A 2
C3B C 0.5700(18) 0.5328(16) 0.6032(9) 0.055(4) Uiso 0.4 1 d D . P A 2
C4B C 0.544(2) 0.561(2) 0.5249(10) 0.079(5) Uiso 0.4 1 d . . P A 2
H4B H 0.457028 0.606239 0.500699 0.095 Uiso 0.4 1 calc R U P A 2
C5B C 0.660(2) 0.5144(19) 0.4882(11) 0.072(4) Uiso 0.4 1 d . . P A 2
H5B H 0.649469 0.528402 0.435786 0.086 Uiso 0.4 1 calc R U P A 2
C6B C 0.797(3) 0.446(2) 0.5228(10) 0.066(5) Uiso 0.4 1 d . . P A 2
H6B H 0.876121 0.415997 0.496413 0.079 Uiso 0.4 1 calc R U P A 2
C7B C 0.7978(16) 0.4289(18) 0.6012(7) 0.058(3) Uiso 0.4 1 d D . P A 2
N8B N 0.4676(15) 0.5673(16) 0.6487(7) 0.056(4) Uiso 0.4 1 d D . P A 2
N9B N 0.5047(19) 0.536(3) 0.7233(9) 0.083(6) Uiso 0.4 1 d D . P A 2
C10B C 0.394(3) 0.573(4) 0.7587(9) 0.097(10) Uiso 0.4 1 d D . P A 2
H10B H 0.390549 0.558903 0.810515 0.116 Uiso 0.4 1 calc R U P A 2
C11B C 0.280(2) 0.636(3) 0.7076(10) 0.098(8) Uiso 0.4 1 d D . P A 2
H11B H 0.188411 0.675669 0.717954 0.118 Uiso 0.4 1 calc R U P A 2
C12B C 0.3316(17) 0.6281(17) 0.6410(8) 0.062(4) Uiso 0.4 1 d D . P A 2
H12B H 0.279138 0.660649 0.595143 0.074 Uiso 0.4 1 calc R U P A 2
N13B N 0.9108(14) 0.3731(15) 0.6459(6) 0.061(4) Uiso 0.4 1 d D . P A 2
N14B N 0.9024(14) 0.3691(16) 0.7217(6) 0.062(4) Uiso 0.4 1 d D . P A 2
C15B C 1.0252(17) 0.315(2) 0.7565(7) 0.061(4) Uiso 0.4 1 d D . P A 2
H15B H 1.049870 0.301866 0.808725 0.073 Uiso 0.4 1 calc R U P A 2
C16B C 1.1141(16) 0.279(2) 0.7004(8) 0.078(5) Uiso 0.4 1 d D . P A 2
C17B C 1.0409(16) 0.3146(16) 0.6342(7) 0.067(4) Uiso 0.4 1 d D . P A 2
H17B H 1.074873 0.301093 0.587204 0.080 Uiso 0.4 1 calc R U P A 2
C18B C 1.2669(17) 0.209(2) 0.7108(11) 0.091(5) Uiso 0.4 1 d D . P A 2
H18D H 1.280790 0.152615 0.666365 0.137 Uiso 0.4 1 calc R U P A 2
H18E H 1.276012 0.144927 0.754400 0.137 Uiso 0.4 1 calc R U P A 2
H18F H 1.342483 0.286156 0.718485 0.137 Uiso 0.4 1 calc R U P A 2
N19B N 0.760(3) 0.450(2) 0.8614(14) 0.036(5) Uiso 0.2 1 d D . P A 2
C20B C 0.815(4) 0.559(3) 0.9053(13) 0.055(9) Uiso 0.2 1 d D . P A 2
C21B C 0.831(3) 0.564(3) 0.9811(13) 0.063(8) Uiso 0.2 1 d D . P A 2
H21B H 0.873427 0.641628 1.011564 0.075 Uiso 0.2 1 calc R U P A 2
C22B C 0.772(4) 0.434(3) 1.006(2) 0.068(9) Uiso 0.2 1 d D . P A 2
H22B H 0.775318 0.426393 1.058406 0.082 Uiso 0.2 1 calc R U P A 2
C23B C 0.710(4) 0.314(4) 0.9653(12) 0.056(8) Uiso 0.2 1 d D . P A 2
H23B H 0.673058 0.229759 0.987754 0.068 Uiso 0.2 1 calc R U P A 2
C24B C 0.708(3) 0.329(2) 0.8904(11) 0.047(8) Uiso 0.2 1 d D . P A 2
N25B N 0.859(4) 0.669(3) 0.8604(14) 0.055(6) Uiso 0.2 1 d D U P A 2
N26B N 0.846(4) 0.659(2) 0.7831(14) 0.061(6) Uiso 0.2 1 d D U P A 2
C27B C 0.885(4) 0.786(3) 0.7570(11) 0.060(6) Uiso 0.2 1 d D U P A 2
H27B H 0.890315 0.807418 0.706051 0.072 Uiso 0.2 1 calc R U P A 2
C28B C 0.918(4) 0.885(2) 0.8163(12) 0.055(6) Uiso 0.2 1 d D U P A 2
H28B H 0.938082 0.985949 0.813455 0.066 Uiso 0.2 1 calc R U P A 2
C29B C 0.913(4) 0.802(3) 0.8790(11) 0.054(6) Uiso 0.2 1 d D U P A 2
H29B H 0.944007 0.834757 0.928471 0.065 Uiso 0.2 1 calc R U P A 2
N30B N 0.663(3) 0.222(2) 0.8383(11) 0.058(8) Uiso 0.2 1 d D . P A 2
N31B N 0.673(3) 0.249(2) 0.7636(12) 0.044(6) Uiso 0.2 1 d D . P A 2
C32B C 0.620(4) 0.134(3) 0.7245(11) 0.052(8) Uiso 0.2 1 d D . P A 2
H32B H 0.621012 0.120183 0.672464 0.062 Uiso 0.2 1 calc R U P A 2
C33B C 0.562(4) 0.036(3) 0.7726(16) 0.067(9) Uiso 0.2 1 d D . P A 2
C34B C 0.592(4) 0.095(3) 0.8422(15) 0.078(12) Uiso 0.2 1 d D . P A 2
H34B H 0.565243 0.052646 0.886617 0.094 Uiso 0.2 1 calc R U P A 2
C35B C 0.477(4) -0.101(3) 0.742(2) 0.093(9) Uiso 0.2 1 d D . P A 2
H35D H 0.445446 -0.156642 0.783748 0.139 Uiso 0.2 1 calc R U P A 2
H35E H 0.541017 -0.162005 0.715494 0.139 Uiso 0.2 1 calc R U P A 2
H35F H 0.389281 -0.071513 0.708070 0.139 Uiso 0.2 1 calc R U P A 2
Cl3A Cl 0.2376(10) 0.3990(10) 0.4512(5) 0.0743(16) Uani 0.5 1 d D U P B 1
O37A O 0.2928(10) 0.3538(9) 0.5261(4) 0.073(2) Uiso 0.5 1 d D . P B 1
O38A O 0.2005(16) 0.5512(14) 0.4444(8) 0.116(4) Uiso 0.5 1 d D . P B 1
O39A O 0.1000(10) 0.3230(12) 0.4254(6) 0.094(3) Uiso 0.5 1 d D . P B 1
O40A O 0.3531(11) 0.3613(11) 0.4053(5) 0.076(3) Uiso 0.5 1 d D . P B 1
Cl3B Cl 0.2104(13) 0.4319(13) 0.4367(6) 0.092(2) Uani 0.5 1 d D U P C 2
O37B O 0.2291(11) 0.3770(10) 0.5125(5) 0.085(3) Uiso 0.5 1 d D . P C 2
O38B O 0.2548(12) 0.5831(10) 0.4481(6) 0.083(3) Uiso 0.5 1 d D . P C 2
O39B O 0.0685(12) 0.4070(15) 0.4029(6) 0.121(3) Uiso 0.5 1 d D . P C 2
O40B O 0.3138(12) 0.3640(12) 0.3938(6) 0.080(3) Uiso 0.5 1 d D . P C 2
Cl4A Cl 0.3124(7) 0.3709(9) 0.9558(3) 0.0705(14) Uani 0.5 1 d D . P D 1
O42A O 0.3768(11) 0.3417(12) 1.0284(5) 0.087(3) Uiso 0.5 1 d D . P D 1
O43A O 0.3336(8) 0.2483(9) 0.9078(4) 0.0633(19) Uiso 0.5 1 d D . P D 1
O44A O 0.3724(11) 0.5048(10) 0.9268(5) 0.092(2) Uiso 0.5 1 d D . P D 1
O45A O 0.1529(9) 0.4009(11) 0.9552(5) 0.079(2) Uiso 0.5 1 d D . P D 1
Cl4B Cl 0.2668(7) 0.3921(9) 0.9393(4) 0.0726(14) Uani 0.5 1 d D . P E 2
O42B O 0.3426(10) 0.3952(12) 1.0143(5) 0.088(3) Uiso 0.5 1 d D . P E 2
O43B O 0.3420(11) 0.3013(12) 0.8917(6) 0.088(3) Uiso 0.5 1 d D . P E 2
O44B O 0.2677(14) 0.5327(12) 0.9074(7) 0.118(3) Uiso 0.5 1 d D . P E 2
O45B O 0.1209(9) 0.3328(11) 0.9426(5) 0.082(2) Uiso 0.5 1 d D . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Fe1A N9A 81.2(3) . . ?
N2A Fe1A N14A 77.7(3) . . ?
N2A Fe1A N31A 89.9(3) . . ?
N9A Fe1A N14A 158.2(3) . . ?
N9A Fe1A N31A 83.6(4) . . ?
N14A Fe1A N31A 90.9(4) . . ?
N19A Fe1A N2A 166.0(4) . . ?
N19A Fe1A N9A 97.5(3) . . ?
N19A Fe1A N14A 101.5(3) . . ?
N19A Fe1A N31A 76.1(3) . . ?
N26A Fe1A N2A 106.4(3) . . ?
N26A Fe1A N9A 92.0(5) . . ?
N26A Fe1A N14A 99.2(4) . . ?
N26A Fe1A N19A 87.6(3) . . ?
N26A Fe1A N31A 162.3(3) . . ?
N19A Fe1B N31A 76.2(3) . . ?
N26A Fe1B N19A 76.1(3) . . ?
N26A Fe1B N31A 148.8(4) . . ?
N2B Fe1B N9B 83.9(6) . . ?
N2B Fe1B N14B 77.3(5) . . ?
N9B Fe1B N14B 160.9(6) . . ?
N2A Fe1C N9A 82.1(4) . . ?
N2A Fe1C N14A 80.0(4) . . ?
N9A Fe1C N14A 158.4(5) . . ?
N19B Fe1C N26B 65.5(8) . . ?
N31B Fe1C N19B 87.8(9) . . ?
N31B Fe1C N26B 153.3(10) . . ?
Fe1C N2A Fe1A 11.3(2) . . ?
C3A N2A Fe1A 118.1(5) . . ?
C3A N2A Fe1C 119.3(5) . . ?
C3A N2A C7A 119.8(7) . . ?
C7A N2A Fe1A 121.7(6) . . ?
C7A N2A Fe1C 120.7(6) . . ?
N2A C3A C4A 125.3(8) . . ?
N2A C3A N8A 110.7(7) . . ?
C4A C3A N8A 124.0(9) . . ?
C3A C4A H4A 123.7 . . ?
C3A C4A C5A 112.6(9) . . ?
C5A C4A H4A 123.7 . . ?
C4A C5A H5A 118.0 . . ?
C6A C5A C4A 124.1(9) . . ?
C6A C5A H5A 118.0 . . ?
C5A C6A H6A 122.0 . . ?
C7A C6A C5A 115.9(8) . . ?
C7A C6A H6A 122.0 . . ?
N2A C7A C6A 122.2(9) . . ?
N2A C7A N13A 109.8(7) . . ?
N13A C7A C6A 127.9(7) . . ?
N9A N8A C3A 118.7(7) . . ?
C12A N8A C3A 133.6(7) . . ?
C12A N8A N9A 107.7(5) . . ?
Fe1A N9A Fe1C 11.03(18) . . ?
N8A N9A Fe1A 110.4(5) . . ?
N8A N9A Fe1C 108.5(5) . . ?
C10A N9A Fe1A 140.8(6) . . ?
C10A N9A Fe1C 143.4(5) . . ?
C10A N9A N8A 107.9(6) . . ?
N9A C10A H10A 125.4 . . ?
N9A C10A C11A 109.2(7) . . ?
C11A C10A H10A 125.4 . . ?
C10A C11A C18A 123.8(9) . . ?
C12A C11A C10A 104.7(9) . . ?
C12A C11A C18A 131.5(8) . . ?
N8A C12A C11A 110.4(7) . . ?
N8A C12A H12A 124.8 . . ?
C11A C12A H12A 124.8 . . ?
N14A N13A C7A 120.0(6) . . ?
N14A N13A C17A 108.0(6) . . ?
C17A N13A C7A 131.8(7) . . ?
Fe1C N14A Fe1A 10.57(18) . . ?
N13A N14A Fe1A 110.5(5) . . ?
N13A N14A Fe1C 108.1(5) . . ?
C15A N14A Fe1A 139.2(5) . . ?
C15A N14A Fe1C 141.9(5) . . ?
C15A N14A N13A 109.8(6) . . ?
N14A C15A H15A 126.6 . . ?
N14A C15A C16A 106.8(8) . . ?
C16A C15A H15A 126.6 . . ?
C15A C16A H16A 125.7 . . ?
C17A C16A C15A 108.6(9) . . ?
C17A C16A H16A 125.7 . . ?
N13A C17A H17A 126.6 . . ?
C16A C17A N13A 106.8(7) . . ?
C16A C17A H17A 126.6 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Fe1A N19A Fe1B 14.98(17) . . ?
C20A N19A Fe1A 113.1(4) . . ?
C20A N19A Fe1B 119.4(4) . . ?
C20A N19A C24A 120.1(6) . . ?
C24A N19A Fe1A 126.7(5) . . ?
C24A N19A Fe1B 119.5(5) . . ?
N19A C20A C21A 123.9(7) . . ?
N19A C20A N25A 111.1(5) . . ?
C21A C20A N25A 125.0(8) . . ?
C20A C21A H21A 122.6 . . ?
C20A C21A C22A 114.8(7) . . ?
C22A C21A H21A 122.6 . . ?
C21A C22A H22A 118.9 . . ?
C23A C22A C21A 122.3(6) . . ?
C23A C22A H22A 118.9 . . ?
C22A C23A H23A 121.6 . . ?
C24A C23A C22A 116.8(7) . . ?
C24A C23A H23A 121.6 . . ?
N19A C24A C23A 122.1(8) . . ?
N19A C24A N30A 110.6(5) . . ?
C23A C24A N30A 127.3(7) . . ?
N26A N25A C20A 117.1(5) . . ?
C29A N25A C20A 132.9(6) . . ?
C29A N25A N26A 109.9(5) . . ?
Fe1A N26A Fe1B 14.3(3) . . ?
N25A N26A Fe1A 110.6(4) . . ?
N25A N26A Fe1B 114.6(4) . . ?
C27A N26A Fe1A 142.5(4) . . ?
C27A N26A Fe1B 137.4(5) . . ?
C27A N26A N25A 106.7(4) . . ?
N26A C27A H27A 125.4 . . ?
N26A C27A C28A 109.2(6) . . ?
C28A C27A H27A 125.4 . . ?
C27A C28A C35A 124.9(7) . . ?
C29A C28A C27A 105.6(7) . . ?
C29A C28A C35A 129.2(7) . . ?
N25A C29A C28A 108.4(6) . . ?
N25A C29A H29A 125.8 . . ?
C28A C29A H29A 125.8 . . ?
C24A N30A N31A 118.3(5) . . ?
C34A N30A C24A 132.6(6) . . ?
C34A N30A N31A 109.0(5) . . ?
Fe1B N31A Fe1A 13.88(18) . . ?
N30A N31A Fe1A 108.1(4) . . ?
N30A N31A Fe1B 113.0(5) . . ?
C32A N31A Fe1A 144.6(5) . . ?
C32A N31A Fe1B 138.9(5) . . ?
C32A N31A N30A 107.0(5) . . ?
N31A C32A H32A 125.3 . . ?
N31A C32A C33A 109.5(7) . . ?
C33A C32A H32A 125.3 . . ?
C32A C33A H33A 126.8 . . ?
C34A C33A C32A 106.4(7) . . ?
C34A C33A H33A 126.8 . . ?
N30A C34A C33A 108.1(6) . . ?
N30A C34A H34A 126.0 . . ?
C33A C34A H34A 126.0 . . ?
C28A C35A H35A 109.5 . . ?
C28A C35A H35B 109.5 . . ?
C28A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C3B N2B Fe1B 115.9(10) . . ?
C7B N2B Fe1B 124.0(11) . . ?
C7B N2B C3B 119.7(14) . . ?
N2B C3B C4B 125.2(16) . . ?
N2B C3B N8B 113.4(13) . . ?
N8B C3B C4B 121.4(15) . . ?
C3B C4B H4B 123.7 . . ?
C5B C4B C3B 112.5(17) . . ?
C5B C4B H4B 123.7 . . ?
C4B C5B H5B 117.0 . . ?
C4B C5B C6B 126.0(18) . . ?
C6B C5B H5B 117.0 . . ?
C5B C6B H6B 124.4 . . ?
C7B C6B C5B 111.2(17) . . ?
C7B C6B H6B 124.4 . . ?
N2B C7B C6B 125.1(16) . . ?
N2B C7B N13B 111.4(12) . . ?
N13B C7B C6B 123.3(15) . . ?
C3B N8B N9B 116.4(12) . . ?
C12B N8B C3B 136.6(12) . . ?
C12B N8B N9B 106.9(7) . . ?
N8B N9B Fe1B 110.3(10) . . ?
C10B N9B Fe1B 140.7(12) . . ?
C10B N9B N8B 108.9(7) . . ?
N9B C10B H10B 125.4 . . ?
N9B C10B C11B 109.1(10) . . ?
C11B C10B H10B 125.4 . . ?
C10B C11B H11B 127.8 . . ?
C12B C11B C10B 104.5(11) . . ?
C12B C11B H11B 127.8 . . ?
N8B C12B C11B 110.5(9) . . ?
N8B C12B H12B 124.7 . . ?
C11B C12B H12B 124.7 . . ?
C7B N13B N14B 118.5(10) . . ?
C7B N13B C17B 133.6(11) . . ?
C17B N13B N14B 108.0(7) . . ?
N13B N14B Fe1B 108.3(7) . . ?
C15B N14B Fe1B 142.2(8) . . ?
C15B N14B N13B 109.4(7) . . ?
N14B C15B H15B 127.0 . . ?
N14B C15B C16B 106.0(10) . . ?
C16B C15B H15B 127.0 . . ?
C15B C16B C18B 127.4(14) . . ?
C17B C16B C15B 108.7(11) . . ?
C17B C16B C18B 123.9(12) . . ?
N13B C17B H17B 126.1 . . ?
C16B C17B N13B 107.8(9) . . ?
C16B C17B H17B 126.1 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B N19B Fe1C 135.4(15) . . ?
C24B N19B Fe1C 103.9(16) . . ?
C24B N19B C20B 121(2) . . ?
N19B C20B C21B 127(2) . . ?
N19B C20B N25B 108.2(19) . . ?
C21B C20B N25B 124(3) . . ?
C20B C21B H21B 126.4 . . ?
C20B C21B C22B 107(3) . . ?
C22B C21B H21B 126.4 . . ?
C21B C22B H22B 114.9 . . ?
C21B C22B C23B 130(3) . . ?
C23B C22B H22B 114.9 . . ?
C22B C23B H23B 123.5 . . ?
C24B C23B C22B 113(3) . . ?
C24B C23B H23B 123.5 . . ?
N19B C24B C23B 121(2) . . ?
N19B C24B N30B 114(2) . . ?
C23B C24B N30B 125(2) . . ?
C20B N25B N26B 123(2) . . ?
C29B N25B C20B 130(2) . . ?
C29B N25B N26B 107.1(8) . . ?
N25B N26B Fe1C 107.7(14) . . ?
C27B N26B Fe1C 144.2(15) . . ?
C27B N26B N25B 107.9(7) . . ?
N26B C27B H27B 125.3 . . ?
N26B C27B C28B 109.4(10) . . ?
C28B C27B H27B 125.3 . . ?
C27B C28B H28B 127.6 . . ?
C29B C28B C27B 104.8(11) . . ?
C29B C28B H28B 127.6 . . ?
N25B C29B C28B 110.0(10) . . ?
N25B C29B H29B 125.0 . . ?
C28B C29B H29B 125.0 . . ?
C24B N30B N31B 118.9(19) . . ?
C34B N30B C24B 133(2) . . ?
C34B N30B N31B 107.5(8) . . ?
N30B N31B Fe1C 115.4(16) . . ?
C32B N31B Fe1C 136.5(16) . . ?
C32B N31B N30B 108.1(7) . . ?
N31B C32B H32B 125.7 . . ?
N31B C32B C33B 108.7(10) . . ?
C33B C32B H32B 125.7 . . ?
C32B C33B C35B 121(3) . . ?
C34B C33B C32B 105.9(11) . . ?
C34B C33B C35B 133(2) . . ?
N30B C34B C33B 109.6(10) . . ?
N30B C34B H34B 125.2 . . ?
C33B C34B H34B 125.2 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O37A Cl3A O39A 110.2(8) . . ?
O37A Cl3A O40A 106.0(8) . . ?
O38A Cl3A O37A 114.2(9) . . ?
O38A Cl3A O39A 104.7(10) . . ?
O38A Cl3A O40A 111.0(9) . . ?
O39A Cl3A O40A 110.9(8) . . ?
O38B Cl3B O37B 101.6(9) . . ?
O39B Cl3B O37B 110.6(10) . . ?
O39B Cl3B O38B 116.7(10) . . ?
O39B Cl3B O40B 109.3(10) . . ?
O40B Cl3B O37B 110.9(9) . . ?
O40B Cl3B O38B 107.5(10) . . ?
O42A Cl4A O43A 110.2(7) . . ?
O42A Cl4A O44A 111.6(8) . . ?
O42A Cl4A O45A 109.6(7) . . ?
O43A Cl4A O44A 110.4(7) . . ?
O43A Cl4A O45A 110.3(7) . . ?
O44A Cl4A O45A 104.6(7) . . ?
O42B Cl4B O45B 107.4(7) . . ?
O43B Cl4B O42B 111.7(7) . . ?
O43B Cl4B O45B 108.7(8) . . ?
O44B Cl4B O42B 109.9(8) . . ?
O44B Cl4B O43B 104.7(8) . . ?
O44B Cl4B O45B 114.5(8) . . ?
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
Fe1A N2A 1.931(6) . ?
Fe1A N9A 1.952(10) . ?
Fe1A N14A 2.066(9) . ?
Fe1A N19A 1.853(6) . ?
Fe1A N26A 1.758(7) . ?
Fe1A N31A 2.204(8) . ?
Fe1B N19A 2.034(6) . ?
Fe1B N26A 2.022(8) . ?
Fe1B N31A 2.043(9) . ?
Fe1B N2B 1.841(14) . ?
Fe1B N9B 1.893(15) . ?
Fe1B N14B 2.094(12) . ?
Fe1C N2A 1.864(8) . ?
Fe1C N9A 1.981(11) . ?
Fe1C N14A 2.036(10) . ?
Fe1C N19B 2.11(3) . ?
Fe1C N26B 2.57(2) . ?
Fe1C N31B 1.596(19) . ?
N2A C3A 1.315(10) . ?
N2A C7A 1.341(9) . ?
C3A C4A 1.395(11) . ?
C3A N8A 1.401(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.403(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.399(14) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.373(11) . ?
C7A N13A 1.370(12) . ?
N8A N9A 1.377(7) . ?
N8A C12A 1.344(10) . ?
N9A C10A 1.317(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.423(10) . ?
C11A C12A 1.345(11) . ?
C11A C18A 1.544(11) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.364(7) . ?
N13A C17A 1.366(9) . ?
N14A C15A 1.305(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.404(10) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.342(12) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N19A C20A 1.333(9) . ?
N19A C24A 1.341(9) . ?
C20A C21A 1.366(7) . ?
C20A N25A 1.390(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.411(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.399(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.361(7) . ?
C24A N30A 1.386(9) . ?
N25A N26A 1.385(6) . ?
N25A C29A 1.334(9) . ?
N26A C27A 1.331(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.416(9) . ?
C28A C29A 1.373(9) . ?
C28A C35A 1.507(11) . ?
C29A H29A 0.9500 . ?
N30A N31A 1.386(6) . ?
N30A C34A 1.345(9) . ?
N31A C32A 1.321(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.397(9) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.364(10) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
N2B C3B 1.325(11) . ?
N2B C7B 1.316(11) . ?
C3B C4B 1.43(2) . ?
C3B N8B 1.36(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.38(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.47(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.43(2) . ?
C7B N13B 1.325(18) . ?
N8B N9B 1.377(10) . ?
N8B C12B 1.347(12) . ?
N9B C10B 1.303(12) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.422(12) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.349(13) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.385(10) . ?
N13B C17B 1.341(12) . ?
N14B C15B 1.308(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.416(12) . ?
C16B C17B 1.333(13) . ?
C16B C18B 1.516(14) . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
N19B C20B 1.335(13) . ?
N19B C24B 1.332(13) . ?
C20B C21B 1.362(12) . ?
C20B N25B 1.386(14) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.399(13) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.405(14) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.360(12) . ?
C24B N30B 1.384(13) . ?
N25B N26B 1.391(11) . ?
N25B C29B 1.342(12) . ?
N26B C27B 1.323(12) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.402(12) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.366(13) . ?
C29B H29B 0.9500 . ?
N30B N31B 1.390(11) . ?
N30B C34B 1.338(12) . ?
N31B C32B 1.327(12) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.400(12) . ?
C33B C34B 1.366(13) . ?
C33B C35B 1.537(16) . ?
C34B H34B 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
Cl3A O37A 1.442(11) . ?
Cl3A O38A 1.435(14) . ?
Cl3A O39A 1.455(13) . ?
Cl3A O40A 1.463(12) . ?
Cl3B O37B 1.449(11) . ?
Cl3B O38B 1.449(15) . ?
Cl3B O39B 1.374(14) . ?
Cl3B O40B 1.436(13) . ?
Cl4A O42A 1.392(10) . ?
Cl4A O43A 1.447(10) . ?
Cl4A O44A 1.467(11) . ?
Cl4A O45A 1.475(9) . ?
Cl4B O42B 1.440(10) . ?
Cl4B O43B 1.434(11) . ?
Cl4B O44B 1.410(13) . ?
Cl4B O45B 1.442(11) . ?
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
Fe1A N2A C3A C4A 173.6(7) . . . . ?
Fe1A N2A C3A N8A -5.3(10) . . . . ?
Fe1A N2A C7A C6A -174.2(7) . . . . ?
Fe1A N2A C7A N13A 6.5(10) . . . . ?
Fe1A N9A C10A C11A 168.3(11) . . . . ?
Fe1A N14A C15A C16A -172.0(9) . . . . ?
Fe1A N19A C20A C21A -177.7(6) . . . . ?
Fe1A N19A C20A N25A 3.8(9) . . . . ?
Fe1A N19A C24A C23A 176.0(6) . . . . ?
Fe1A N19A C24A N30A -4.7(9) . . . . ?
Fe1A N26A C27A C28A -171.7(9) . . . . ?
Fe1A N31A C32A C33A 171.0(10) . . . . ?
Fe1B N19A C20A C21A 167.1(6) . . . . ?
Fe1B N19A C20A N25A -11.4(9) . . . . ?
Fe1B N19A C24A C23A -168.3(5) . . . . ?
Fe1B N19A C24A N30A 11.0(8) . . . . ?
Fe1B N26A C27A C28A 167.5(8) . . . . ?
Fe1B N31A C32A C33A -168.4(9) . . . . ?
Fe1B N2B C3B C4B -178.0(12) . . . . ?
Fe1B N2B C3B N8B 3.0(19) . . . . ?
Fe1B N2B C7B C6B 177.6(13) . . . . ?
Fe1B N2B C7B N13B -7(2) . . . . ?
Fe1B N9B C10B C11B -177(3) . . . . ?
Fe1B N14B C15B C16B 174.9(16) . . . . ?
Fe1C N2A C3A C4A -173.6(7) . . . . ?
Fe1C N2A C3A N8A 7.5(10) . . . . ?
Fe1C N2A C7A C6A 172.6(7) . . . . ?
Fe1C N2A C7A N13A -6.7(10) . . . . ?
Fe1C N9A C10A C11A -174.2(12) . . . . ?
Fe1C N14A C15A C16A 171.9(10) . . . . ?
Fe1C N19B C20B C21B -175(2) . . . . ?
Fe1C N19B C20B N25B 3(5) . . . . ?
Fe1C N19B C24B C23B 178(3) . . . . ?
Fe1C N19B C24B N30B 1(3) . . . . ?
Fe1C N26B C27B C28B 171(3) . . . . ?
Fe1C N31B C32B C33B -172(3) . . . . ?
N2A Fe1A N19A Fe1B -63.7(14) . . . . ?
N2A Fe1A N19A C20A 178.1(15) . . . . ?
N2A Fe1A N19A C24A 2(2) . . . . ?
N2A Fe1A N26A Fe1B 77.0(7) . . . . ?
N2A Fe1A N26A N25A -174.3(6) . . . . ?
N2A Fe1A N26A C27A -0.3(13) . . . . ?
N2A C3A C4A C5A 0.0(13) . . . . ?
N2A C3A N8A N9A -2.2(12) . . . . ?
N2A C3A N8A C12A 178.4(10) . . . . ?
N2A C7A N13A N14A -3.7(11) . . . . ?
N2A C7A N13A C17A -177.9(10) . . . . ?
C3A N2A C7A C6A -2.0(13) . . . . ?
C3A N2A C7A N13A 178.7(8) . . . . ?
C3A C4A C5A C6A -0.2(13) . . . . ?
C3A N8A N9A Fe1A 8.2(11) . . . . ?
C3A N8A N9A Fe1C -3.3(11) . . . . ?
C3A N8A N9A C10A 179.7(11) . . . . ?
C3A N8A C12A C11A 179.7(10) . . . . ?
C4A C3A N8A N9A 178.9(9) . . . . ?
C4A C3A N8A C12A -0.5(16) . . . . ?
C4A C5A C6A C7A -0.7(13) . . . . ?
C5A C6A C7A N2A 1.8(12) . . . . ?
C5A C6A C7A N13A -179.1(8) . . . . ?
C6A C7A N13A N14A 177.1(9) . . . . ?
C6A C7A N13A C17A 2.9(16) . . . . ?
C7A N2A C3A C4A 1.1(13) . . . . ?
C7A N2A C3A N8A -177.8(8) . . . . ?
C7A N13A N14A Fe1A -0.2(10) . . . . ?
C7A N13A N14A Fe1C 10.7(10) . . . . ?
C7A N13A N14A C15A -173.4(9) . . . . ?
C7A N13A C17A C16A 173.3(10) . . . . ?
N8A C3A C4A C5A 178.8(8) . . . . ?
N8A N9A C10A C11A 0.9(16) . . . . ?
N9A Fe1A N19A Fe1B 20.3(10) . . . . ?
N9A Fe1A N19A C20A -97.9(6) . . . . ?
N9A Fe1A N19A C24A 85.8(7) . . . . ?
N9A Fe1A N26A Fe1B -4.4(6) . . . . ?
N9A Fe1A N26A N25A 104.3(6) . . . . ?
N9A Fe1A N26A C27A -81.7(12) . . . . ?
N9A Fe1C N2A Fe1A 79.4(18) . . . . ?
N9A Fe1C N2A C3A -7.6(7) . . . . ?
N9A Fe1C N2A C7A 177.7(8) . . . . ?
N9A N8A C12A C11A 0.3(12) . . . . ?
N9A C10A C11A C12A -0.7(16) . . . . ?
N9A C10A C11A C18A 177.0(13) . . . . ?
C10A C11A C12A N8A 0.2(14) . . . . ?
C12A N8A N9A Fe1A -172.2(7) . . . . ?
C12A N8A N9A Fe1C 176.2(7) . . . . ?
C12A N8A N9A C10A -0.7(13) . . . . ?
N13A N14A C15A C16A -1.8(14) . . . . ?
N14A Fe1A N19A Fe1B -149.1(12) . . . . ?
N14A Fe1A N19A C20A 92.7(6) . . . . ?
N14A Fe1A N19A C24A -83.6(7) . . . . ?
N14A Fe1A N26A Fe1B 156.8(7) . . . . ?
N14A Fe1A N26A N25A -94.5(6) . . . . ?
N14A Fe1A N26A C27A 79.5(13) . . . . ?
N14A Fe1C N2A Fe1A -88.4(19) . . . . ?
N14A Fe1C N2A C3A -175.4(8) . . . . ?
N14A Fe1C N2A C7A 9.9(7) . . . . ?
N14A N13A C17A C16A -1.4(12) . . . . ?
N14A C15A C16A C17A 0.9(15) . . . . ?
C15A C16A C17A N13A 0.3(14) . . . . ?
C17A N13A N14A Fe1A 175.2(7) . . . . ?
C17A N13A N14A Fe1C -173.9(7) . . . . ?
C17A N13A N14A C15A 2.0(12) . . . . ?
C18A C11A C12A N8A -177.2(13) . . . . ?
N19A Fe1A N26A Fe1B -101.9(7) . . . . ?
N19A Fe1A N26A N25A 6.8(6) . . . . ?
N19A Fe1A N26A C27A -179.2(12) . . . . ?
N19A C20A C21A C22A 2.1(11) . . . . ?
N19A C20A N25A N26A 1.7(11) . . . . ?
N19A C20A N25A C29A 177.8(11) . . . . ?
N19A C24A N30A N31A 1.2(10) . . . . ?
N19A C24A N30A C34A 176.6(8) . . . . ?
C20A N19A C24A C23A 0.0(11) . . . . ?
C20A N19A C24A N30A 179.3(6) . . . . ?
C20A C21A C22A C23A -2.0(11) . . . . ?
C20A N25A N26A Fe1A -6.6(10) . . . . ?
C20A N25A N26A Fe1B 8.2(10) . . . . ?
C20A N25A N26A C27A 177.2(9) . . . . ?
C20A N25A C29A C28A -179.2(10) . . . . ?
C21A C20A N25A N26A -176.7(7) . . . . ?
C21A C20A N25A C29A -0.6(16) . . . . ?
C21A C22A C23A C24A 1.0(11) . . . . ?
C22A C23A C24A N19A 0.1(10) . . . . ?
C22A C23A C24A N30A -179.1(7) . . . . ?
C23A C24A N30A N31A -179.5(8) . . . . ?
C23A C24A N30A C34A -4.1(13) . . . . ?
C24A N19A C20A C21A -1.2(11) . . . . ?
C24A N19A C20A N25A -179.7(7) . . . . ?
C24A N30A N31A Fe1A 1.7(9) . . . . ?
C24A N30A N31A Fe1B -12.2(9) . . . . ?
C24A N30A N31A C32A 177.2(8) . . . . ?
C24A N30A C34A C33A -175.3(8) . . . . ?
N25A C20A C21A C22A -179.6(8) . . . . ?
N25A N26A C27A C28A 2.5(11) . . . . ?
N26A Fe1A N19A Fe1B 112.0(12) . . . . ?
N26A Fe1A N19A C20A -6.3(6) . . . . ?
N26A Fe1A N19A C24A 177.5(7) . . . . ?
N26A N25A C29A C28A -2.9(12) . . . . ?
N26A C27A C28A C29A -4.1(12) . . . . ?
N26A C27A C28A C35A -178.5(9) . . . . ?
C27A C28A C29A N25A 4.2(12) . . . . ?
C29A N25A N26A Fe1A 176.4(8) . . . . ?
C29A N25A N26A Fe1B -168.7(7) . . . . ?
C29A N25A N26A C27A 0.2(11) . . . . ?
N30A N31A C32A C33A -1.7(13) . . . . ?
N31A Fe1A N19A Fe1B -61.1(10) . . . . ?
N31A Fe1A N19A C20A -179.3(6) . . . . ?
N31A Fe1A N19A C24A 4.4(7) . . . . ?
N31A Fe1A N26A Fe1B -79.3(16) . . . . ?
N31A Fe1A N26A N25A 29.4(18) . . . . ?
N31A Fe1A N26A C27A -156.6(14) . . . . ?
N31A N30A C34A C33A 0.4(9) . . . . ?
N31A C32A C33A C34A 2.0(13) . . . . ?
C32A C33A C34A N30A -1.4(11) . . . . ?
C34A N30A N31A Fe1A -174.7(6) . . . . ?
C34A N30A N31A Fe1B 171.4(6) . . . . ?
C34A N30A N31A C32A 0.8(11) . . . . ?
C35A C28A C29A N25A 178.2(10) . . . . ?
N2B Fe1B N9B N8B 2.8(16) . . . . ?
N2B Fe1B N9B C10B 178(4) . . . . ?
N2B C3B C4B C5B 3(2) . . . . ?
N2B C3B N8B N9B -1(2) . . . . ?
N2B C3B N8B C12B 178.9(19) . . . . ?
N2B C7B N13B N14B 1(2) . . . . ?
N2B C7B N13B C17B -179.7(16) . . . . ?
C3B N2B C7B C6B 5(3) . . . . ?
C3B N2B C7B N13B -179.5(15) . . . . ?
C3B C4B C5B C6B -1(3) . . . . ?
C3B N8B N9B Fe1B -2(2) . . . . ?
C3B N8B N9B C10B -179(2) . . . . ?
C3B N8B C12B C11B -180(2) . . . . ?
C4B C3B N8B N9B -179.6(17) . . . . ?
C4B C3B N8B C12B 0(3) . . . . ?
C4B C5B C6B C7B 1(3) . . . . ?
C5B C6B C7B N2B -3(2) . . . . ?
C5B C6B C7B N13B -178.2(16) . . . . ?
C6B C7B N13B N14B 176.6(15) . . . . ?
C6B C7B N13B C17B -4(3) . . . . ?
C7B N2B C3B C4B -5(2) . . . . ?
C7B N2B C3B N8B 176.5(14) . . . . ?
C7B N13B N14B Fe1B 4.1(17) . . . . ?
C7B N13B N14B C15B -178.2(17) . . . . ?
C7B N13B C17B C16B 178.7(19) . . . . ?
N8B C3B C4B C5B -178.4(15) . . . . ?
N8B N9B C10B C11B -3(4) . . . . ?
N9B Fe1B N2B C3B -3.3(14) . . . . ?
N9B Fe1B N2B C7B -176.5(16) . . . . ?
N9B N8B C12B C11B 0(2) . . . . ?
N9B C10B C11B C12B 2(4) . . . . ?
C10B C11B C12B N8B -1(3) . . . . ?
C12B N8B N9B Fe1B 178.4(14) . . . . ?
C12B N8B N9B C10B 2(3) . . . . ?
N13B N14B C15B C16B -2(2) . . . . ?
N14B Fe1B N2B C3B -179.9(13) . . . . ?
N14B Fe1B N2B C7B 6.9(13) . . . . ?
N14B Fe1B N9B N8B 13(4) . . . . ?
N14B Fe1B N9B C10B -172(3) . . . . ?
N14B N13B C17B C16B -1.7(19) . . . . ?
N14B C15B C16B C17B 1(2) . . . . ?
N14B C15B C16B C18B -178.8(19) . . . . ?
C15B C16B C17B N13B 1(2) . . . . ?
C17B N13B N14B Fe1B -175.6(10) . . . . ?
C17B N13B N14B C15B 2.2(19) . . . . ?
C18B C16B C17B N13B -179.8(17) . . . . ?
N19B Fe1C N31B N30B 1(2) . . . . ?
N19B Fe1C N31B C32B 178(4) . . . . ?
N19B C20B C21B C22B -3(5) . . . . ?
N19B C20B N25B N26B 0(5) . . . . ?
N19B C20B N25B C29B 176(4) . . . . ?
N19B C24B N30B N31B -1(5) . . . . ?
N19B C24B N30B C34B -171(4) . . . . ?
C20B N19B C24B C23B 0(5) . . . . ?
C20B N19B C24B N30B -176(3) . . . . ?
C20B C21B C22B C23B 1(5) . . . . ?
C20B N25B N26B Fe1C -2(4) . . . . ?
C20B N25B N26B C27B 174(4) . . . . ?
C20B N25B C29B C28B -169(4) . . . . ?
C21B C20B N25B N26B 178(3) . . . . ?
C21B C20B N25B C29B -6(7) . . . . ?
C21B C22B C23B C24B 0(6) . . . . ?
C22B C23B C24B N19B -1(5) . . . . ?
C22B C23B C24B N30B 175(3) . . . . ?
C23B C24B N30B N31B -177(3) . . . . ?
C23B C24B N30B C34B 12(7) . . . . ?
C24B N19B C20B C21B 2(6) . . . . ?
C24B N19B C20B N25B -180(3) . . . . ?
C24B N30B N31B Fe1C -1(4) . . . . ?
C24B N30B N31B C32B -178(3) . . . . ?
C24B N30B C34B C33B 175(4) . . . . ?
N25B C20B C21B C22B 180(3) . . . . ?
N25B N26B C27B C28B -3(5) . . . . ?
N26B Fe1C N31B N30B 3(5) . . . . ?
N26B Fe1C N31B C32B 179(3) . . . . ?
N26B N25B C29B C28B 7(5) . . . . ?
N26B C27B C28B C29B 7(5) . . . . ?
C27B C28B C29B N25B -9(5) . . . . ?
C29B N25B N26B Fe1C -179(3) . . . . ?
C29B N25B N26B C27B -3(5) . . . . ?
N30B N31B C32B C33B 5(4) . . . . ?
N31B N30B C34B C33B 3(5) . . . . ?
N31B C32B C33B C34B -3(5) . . . . ?
N31B C32B C33B C35B 173(3) . . . . ?
C32B C33B C34B N30B 0(5) . . . . ?
C34B N30B N31B Fe1C 172(3) . . . . ?
C34B N30B N31B C32B -5(4) . . . . ?
C35B C33B C34B N30B -176(4) . . . . ?
