#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:47:24 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/43/1574391.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_1574391
loop_
_publ_author_name
'Sephton, Holly E.'
'Watson, Rhiannon L.'
'Shahid, Namrah'
'Vasili, Hari Babu'
'Baker, Daniel L.'
'Saha, Dipankar'
'Capel Berdiell, Izar'
'Pask, Christopher M.'
'Cespedes, Oscar'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The impact of whole-molecule disorder on spin-crossover in a family of
 isomorphous molecular crystals
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9203
_journal_page_last               9212
_journal_paper_doi               10.1039/D5SC00090D
_journal_volume                  16
_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)di(perchlorate)
_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                 97.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1111(2)
_cell_length_b                   9.1607(2)
_cell_length_c                   18.1574(3)
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    220.15
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.09
_cell_volume                     1503.56(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      220.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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            19174
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.096
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_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    1.558
_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         0.304
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 1489 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0554
_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)+(0.1110P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1776
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                4242
_reflns_number_total             7835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00090d2.cif
_cod_data_source_block           rw5_220d
_cod_depositor_comments
'Adding full bibliography for 1574389--1574393.cif.'
_cod_database_code               1574391
_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
 1.42963 with sigma of 0.02
 Cl3A-O38A
 1.42963 with sigma of 0.02
 Cl3A-O39A
 1.42963 with sigma of 0.02
 Cl3A-O40A
 1.42963 with sigma of 0.02
 Cl3B-O37B
 1.42963 with sigma of 0.02
 Cl3B-O38B
 1.42963 with sigma of 0.02
 Cl3B-O39B
 1.42963 with sigma of 0.02
 Cl3B-O40B
 1.42963 with sigma of 0.02
 O37A-O38A
 2.334586 with sigma of 0.02
 O37A-O39A
 2.334586 with sigma of 0.02
 O37A-O40A
 2.334586 with sigma of 0.02
 O38A-O39A
 2.334586 with sigma of 0.02
 O38A-O40A
 2.334586 with sigma of 0.02
 O39A-O40A
 2.334586 with sigma of 0.02
 O37B-O38B
 2.334586 with sigma of 0.02
 O37B-O39B
 2.334586 with sigma of 0.02
 O37B-O40B
 2.334586 with sigma of 0.02
 O38B-O39B
 2.334586 with sigma of 0.02
 O38B-O40B
 2.334586 with sigma of 0.02
 O39B-O40B
 2.334586 with sigma of 0.02
 Cl4A-O42A
 1.42963 with sigma of 0.02
 Cl4A-O43A
 1.42963 with sigma of 0.02
 Cl4A-O44A
 1.42963 with sigma of 0.02
 Cl4A-O45A
 1.42963 with sigma of 0.02
 Cl4B-O42B
 1.42963 with sigma of 0.02
 Cl4B-O43B
 1.42963 with sigma of 0.02
 Cl4B-O44B
 1.42963 with sigma of 0.02
 Cl4B-O45B
 1.42963 with sigma of 0.02
 O42A-O43A
 2.334586 with sigma of 0.02
 O42A-O44A
 2.334586 with sigma of 0.02
 O42A-O45A
 2.334586 with sigma of 0.02
 O43A-O44A
 2.334586 with sigma of 0.02
 O43A-O45A
 2.334586 with sigma of 0.02
 O44A-O45A
 2.334586 with sigma of 0.02
 O42B-O43B
 2.334586 with sigma of 0.02
 O42B-O44B
 2.334586 with sigma of 0.02
 O42B-O45B
 2.334586 with sigma of 0.02
 O43B-O44B
 2.334586 with sigma of 0.02
 O43B-O45B
 2.334586 with sigma of 0.02
 O44B-O45B
 2.334586 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 Me refined with riding coordinates:
 C35B(H35D,H35E,H35F)
5.b 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.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C35A(H35A,H35B,H35C), C18B(H18D,H18E,H18F)
;
_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 0.7502(5) 0.4439(6) 0.75180(17) 0.0617(8) Uani 0.5 1 d . . P . .
Fe1B Fe 0.6923(4) 0.4445(7) 0.74002(18) 0.0484(10) Uiso 0.25 1 d . . P . .
Fe1C Fe 0.7351(9) 0.4065(6) 0.7458(3) 0.0403(13) Uiso 0.25 1 d . . P . .
N2A N 0.7459(8) 0.4402(9) 0.6449(3) 0.0583(17) Uani 0.6 1 d D . P A 1
C3A C 0.6318(11) 0.4990(11) 0.6044(5) 0.0574(19) Uani 0.6 1 d D . P A 1
C4A C 0.6167(12) 0.5162(12) 0.5276(5) 0.069(2) Uani 0.6 1 d . . P A 1
H4A H 0.532118 0.556079 0.499870 0.083 Uiso 0.6 1 calc R U P A 1
C5A C 0.7409(16) 0.4680(11) 0.4958(7) 0.069(2) Uani 0.6 1 d . . P A 1
H5A H 0.741354 0.478822 0.444379 0.083 Uiso 0.6 1 calc R U P A 1
C6A C 0.8648(12) 0.4041(13) 0.5378(5) 0.072(2) Uani 0.6 1 d . . P A 1
H6A H 0.945835 0.369148 0.515673 0.086 Uiso 0.6 1 calc R U P A 1
C7A C 0.8606(11) 0.3958(10) 0.6120(5) 0.0594(19) Uani 0.6 1 d D . P A 1
N8A N 0.5227(10) 0.5446(10) 0.6491(4) 0.064(2) Uani 0.6 1 d D . P A 1
N9A N 0.5463(11) 0.5175(11) 0.7241(3) 0.0584(18) Uani 0.6 1 d D . P A 1
C10A C 0.4328(16) 0.5677(18) 0.7546(5) 0.075(3) Uani 0.6 1 d D . P A 1
H10A H 0.421274 0.563557 0.805309 0.090 Uiso 0.6 1 calc R U P A 1
C11A C 0.3311(14) 0.6292(15) 0.6976(5) 0.086(4) Uani 0.6 1 d D . P A 1
C12A C 0.3904(13) 0.6108(12) 0.6343(5) 0.071(2) Uani 0.6 1 d D . P A 1
H12A H 0.346491 0.639670 0.586939 0.086 Uiso 0.6 1 calc R U P A 1
N13A N 0.9679(8) 0.3423(10) 0.6650(4) 0.0699(19) Uani 0.6 1 d D . P A 1
N14A N 0.9488(10) 0.3470(11) 0.7380(4) 0.073(2) Uani 0.6 1 d D . P A 1
C15A C 1.0697(11) 0.3014(16) 0.7789(5) 0.088(3) Uani 0.6 1 d D . P A 1
H15A H 1.086381 0.295564 0.830965 0.105 Uiso 0.6 1 calc R U P A 1
C16A C 1.1679(13) 0.2635(16) 0.7290(7) 0.101(4) Uani 0.6 1 d D . P A 1
H16A H 1.263858 0.226743 0.742267 0.121 Uiso 0.6 1 calc R U P A 1
C17A C 1.1057(11) 0.2871(13) 0.6597(7) 0.083(3) Uani 0.6 1 d D . P A 1
H17A H 1.147893 0.269316 0.615855 0.100 Uiso 0.6 1 calc R U P A 1
C18A C 0.1804(12) 0.6939(19) 0.7112(8) 0.121(5) Uani 0.6 1 d D . P A 1
H18A H 0.195125 0.790710 0.732582 0.182 Uiso 0.6 1 calc R U P A 1
H18B H 0.135073 0.631548 0.745195 0.182 Uiso 0.6 1 calc R U P A 1
H18C H 0.116229 0.700238 0.664504 0.182 Uiso 0.6 1 calc R U P A 1
N19A N 0.7332(8) 0.4006(7) 0.8509(3) 0.0656(17) Uani 0.8 1 d D . P A 1
C20A C 0.7874(10) 0.5055(12) 0.8968(4) 0.0663(18) Uani 0.8 1 d D . P A 1
C21A C 0.7936(9) 0.4980(11) 0.9726(3) 0.0722(17) Uani 0.8 1 d D . P A 1
H21A H 0.830834 0.574380 1.004069 0.087 Uiso 0.8 1 calc R U P A 1
C22A C 0.7396(10) 0.3666(9) 0.9994(4) 0.0784(19) Uani 0.8 1 d D . P A 1
H22A H 0.741727 0.354113 1.050930 0.094 Uiso 0.8 1 calc R U P A 1
C23A C 0.6829(10) 0.2543(10) 0.9519(4) 0.0727(18) Uani 0.8 1 d D . P A 1
H23A H 0.647140 0.166993 0.970208 0.087 Uiso 0.8 1 calc R U P A 1
C24A C 0.6824(8) 0.2781(10) 0.8778(4) 0.0659(16) Uani 0.8 1 d D . P A 1
N25A N 0.8329(10) 0.6261(8) 0.8585(3) 0.078(2) Uani 0.8 1 d D . P A 1
N26A N 0.8142(8) 0.6182(8) 0.7817(3) 0.0733(18) Uani 0.8 1 d D . P A 1
C27A C 0.8638(13) 0.7433(10) 0.7569(4) 0.083(3) Uani 0.8 1 d D . P A 1
H27A H 0.863517 0.768822 0.706753 0.100 Uiso 0.8 1 calc R U P A 1
C28A C 0.9171(12) 0.8318(10) 0.8186(4) 0.087(3) Uani 0.8 1 d D . P A 1
C29A C 0.8942(13) 0.7531(11) 0.8799(4) 0.085(2) Uani 0.8 1 d D . P A 1
H29A H 0.918017 0.783867 0.929334 0.102 Uiso 0.8 1 calc R U P A 1
N30A N 0.6299(8) 0.1846(7) 0.8202(3) 0.0729(15) Uani 0.8 1 d D . P A 1
N31A N 0.6410(14) 0.2287(10) 0.7479(4) 0.088(3) Uani 0.8 1 d D . P A 1
C32A C 0.5865(13) 0.1228(10) 0.7031(5) 0.097(3) Uani 0.8 1 d D . P A 1
H32A H 0.573250 0.125928 0.650981 0.116 Uiso 0.8 1 calc R U P A 1
C33A C 0.5518(12) 0.0049(11) 0.7472(5) 0.097(3) Uani 0.8 1 d D . P A 1
H33A H 0.519039 -0.087707 0.729961 0.117 Uiso 0.8 1 calc R U P A 1
C34A C 0.5742(9) 0.0487(9) 0.8189(5) 0.0801(19) Uani 0.8 1 d D . P A 1
H34A H 0.554304 -0.006123 0.860275 0.096 Uiso 0.8 1 calc R U P A 1
C35A C 0.9757(11) 0.9849(9) 0.8127(6) 0.104(3) Uani 0.8 1 d . . P A 1
H35A H 0.947438 1.043779 0.853004 0.155 Uiso 0.8 1 calc R U P A 1
H35B H 0.934630 1.027185 0.765599 0.155 Uiso 0.8 1 calc R U P A 1
H35C H 1.082707 0.982053 0.815617 0.155 Uiso 0.8 1 calc R U P A 1
N2B N 0.6919(15) 0.4721(16) 0.6393(8) 0.062(4) Uiso 0.4 1 d D . P A 2
C3B C 0.572(2) 0.5293(18) 0.6034(9) 0.064(4) Uiso 0.4 1 d D . P A 2
C4B C 0.548(2) 0.556(2) 0.5249(11) 0.089(5) Uiso 0.4 1 d . . P A 2
H4B H 0.461887 0.601144 0.501024 0.107 Uiso 0.4 1 calc R U P A 2
C5B C 0.664(3) 0.509(2) 0.4878(12) 0.082(4) Uiso 0.4 1 d . . P A 2
H5B H 0.654776 0.524313 0.436179 0.099 Uiso 0.4 1 calc R U P A 2
C6B C 0.797(3) 0.440(3) 0.5223(11) 0.072(5) Uiso 0.4 1 d . . P A 2
H6B H 0.873350 0.406656 0.496590 0.086 Uiso 0.4 1 calc R U P A 2
C7B C 0.7963(18) 0.429(2) 0.6007(8) 0.068(4) Uiso 0.4 1 d D . P A 2
N8B N 0.4674(17) 0.565(2) 0.6477(8) 0.067(4) Uiso 0.4 1 d D . P A 2
N9B N 0.504(2) 0.535(4) 0.7215(11) 0.117(10) Uiso 0.4 1 d D . P A 2
C10B C 0.395(3) 0.576(5) 0.7580(10) 0.123(13) Uiso 0.4 1 d D . P A 2
H10B H 0.393426 0.568892 0.809479 0.148 Uiso 0.4 1 calc R U P A 2
C11B C 0.282(2) 0.633(3) 0.7058(11) 0.107(9) Uiso 0.4 1 d D . P A 2
H11B H 0.189488 0.669546 0.715772 0.129 Uiso 0.4 1 calc R U P A 2
C12B C 0.331(2) 0.626(2) 0.6396(9) 0.081(6) Uiso 0.4 1 d D . P A 2
H12B H 0.278669 0.657563 0.594499 0.097 Uiso 0.4 1 calc R U P A 2
N13B N 0.9110(16) 0.3725(18) 0.6460(7) 0.074(5) Uiso 0.4 1 d D . P A 2
N14B N 0.9037(16) 0.3692(19) 0.7212(7) 0.074(4) Uiso 0.4 1 d D . P A 2
C15B C 1.0271(19) 0.314(2) 0.7556(7) 0.071(5) Uiso 0.4 1 d D . P A 2
H15B H 1.052381 0.301965 0.807064 0.085 Uiso 0.4 1 calc R U P A 2
C16B C 1.1128(19) 0.278(3) 0.6992(9) 0.099(7) Uiso 0.4 1 d D . P A 2
C17B C 1.0403(18) 0.3114(19) 0.6333(8) 0.081(5) Uiso 0.4 1 d D . P A 2
H17B H 1.072764 0.295784 0.586811 0.097 Uiso 0.4 1 calc R U P A 2
C18B C 1.265(2) 0.206(3) 0.7114(13) 0.116(6) Uiso 0.4 1 d D . P A 2
H18D H 1.270993 0.131804 0.673661 0.174 Uiso 0.4 1 calc R U P A 2
H18E H 1.278866 0.160403 0.760102 0.174 Uiso 0.4 1 calc R U P A 2
H18F H 1.340454 0.278796 0.708273 0.174 Uiso 0.4 1 calc R U P A 2
N19B N 0.756(3) 0.448(2) 0.8594(14) 0.036(5) Uiso 0.2 1 d D . P A 2
C20B C 0.810(4) 0.556(3) 0.9037(13) 0.065(11) Uiso 0.2 1 d D . P A 2
C21B C 0.826(3) 0.563(4) 0.9794(13) 0.067(8) Uiso 0.2 1 d D . P A 2
H21B H 0.867029 0.641602 1.008700 0.080 Uiso 0.2 1 calc R U P A 2
C22B C 0.772(4) 0.433(3) 1.005(2) 0.084(11) Uiso 0.2 1 d D . P A 2
H22B H 0.777342 0.425838 1.057275 0.101 Uiso 0.2 1 calc R U P A 2
C23B C 0.710(4) 0.312(4) 0.9658(13) 0.062(9) Uiso 0.2 1 d D . P A 2
H23B H 0.671143 0.229894 0.987763 0.074 Uiso 0.2 1 calc R U P A 2
C24B C 0.713(4) 0.328(3) 0.8913(13) 0.069(11) Uiso 0.2 1 d D . P A 2
N25B N 0.864(4) 0.667(3) 0.8620(14) 0.058(6) Uiso 0.2 1 d D U P A 2
N26B N 0.851(4) 0.656(3) 0.7850(14) 0.067(6) Uiso 0.2 1 d D U P A 2
C27B C 0.881(5) 0.785(3) 0.7583(11) 0.065(6) Uiso 0.2 1 d D U P A 2
H27B H 0.875245 0.809332 0.707726 0.079 Uiso 0.2 1 calc R U P A 2
C28B C 0.924(4) 0.881(3) 0.8179(13) 0.062(6) Uiso 0.2 1 d D U P A 2
H28B H 0.959404 0.977068 0.815377 0.075 Uiso 0.2 1 calc R U P A 2
C29B C 0.904(5) 0.804(3) 0.8798(11) 0.061(6) Uiso 0.2 1 d D U P A 2
H29B H 0.915869 0.842107 0.928217 0.073 Uiso 0.2 1 calc R U P A 2
N30B N 0.660(4) 0.224(3) 0.8389(13) 0.068(9) Uiso 0.2 1 d D . P A 2
N31B N 0.668(4) 0.248(3) 0.7637(14) 0.062(8) Uiso 0.2 1 d D . P A 2
C32B C 0.622(3) 0.129(3) 0.7265(11) 0.055(7) Uiso 0.2 1 d D . P A 2
H32B H 0.628915 0.109307 0.676206 0.066 Uiso 0.2 1 calc R U P A 2
C33B C 0.562(5) 0.036(3) 0.7768(16) 0.080(11) Uiso 0.2 1 d D . P A 2
C34B C 0.593(4) 0.096(3) 0.8454(15) 0.081(11) Uiso 0.2 1 d D . P A 2
H34B H 0.570934 0.054499 0.890058 0.097 Uiso 0.2 1 calc R U P A 2
C35B C 0.477(4) -0.099(4) 0.745(2) 0.110(11) Uiso 0.2 1 d D . P A 2
H35D H 0.480591 -0.103842 0.691682 0.165 Uiso 0.2 1 calc R U P A 2
H35E H 0.522647 -0.186447 0.768048 0.165 Uiso 0.2 1 calc R U P A 2
H35F H 0.375132 -0.093497 0.754530 0.165 Uiso 0.2 1 calc R U P A 2
Cl3A Cl 0.2364(11) 0.4006(13) 0.4500(5) 0.089(2) Uani 0.5 1 d D U P B 1
O37A O 0.2912(12) 0.3551(10) 0.5244(5) 0.088(2) Uiso 0.5 1 d D . P B 1
O38A O 0.1985(18) 0.5499(15) 0.4460(9) 0.139(5) Uiso 0.5 1 d D . P B 1
O39A O 0.1026(11) 0.3217(13) 0.4247(6) 0.113(3) Uiso 0.5 1 d D . P B 1
O40A O 0.3523(12) 0.3644(12) 0.4052(6) 0.086(3) Uiso 0.5 1 d D . P B 1
Cl3B Cl 0.2075(14) 0.4301(15) 0.4349(6) 0.104(3) Uani 0.5 1 d D U P C 2
O37B O 0.2245(13) 0.3747(12) 0.5109(6) 0.103(3) Uiso 0.5 1 d D . P C 2
O38B O 0.2552(14) 0.5797(11) 0.4462(6) 0.102(3) Uiso 0.5 1 d D . P C 2
O39B O 0.0690(13) 0.4087(17) 0.4011(7) 0.137(4) Uiso 0.5 1 d D . P C 2
O40B O 0.3115(13) 0.3585(13) 0.3931(7) 0.095(4) Uiso 0.5 1 d D . P C 2
Cl4A Cl 0.3089(9) 0.3733(11) 0.9540(4) 0.0846(18) Uani 0.5 1 d D . P D 1
O42A O 0.3733(12) 0.3442(14) 1.0255(6) 0.103(3) Uiso 0.5 1 d D . P D 1
O43A O 0.3306(10) 0.2514(10) 0.9074(5) 0.080(2) Uiso 0.5 1 d D . P D 1
O44A O 0.3675(12) 0.5055(11) 0.9240(6) 0.108(3) Uiso 0.5 1 d D . P D 1
O45A O 0.1512(10) 0.4051(13) 0.9536(5) 0.098(3) Uiso 0.5 1 d D . P D 1
Cl4B Cl 0.2648(9) 0.3950(11) 0.9384(5) 0.0844(17) Uani 0.5 1 d D . P E 2
O42B O 0.3424(11) 0.3971(13) 1.0126(6) 0.097(3) Uiso 0.5 1 d D . P E 2
O43B O 0.3388(11) 0.3064(13) 0.8899(6) 0.099(3) Uiso 0.5 1 d D . P E 2
O44B O 0.2600(16) 0.5358(13) 0.9072(7) 0.129(4) Uiso 0.5 1 d D . P E 2
O45B O 0.1216(10) 0.3312(12) 0.9419(6) 0.096(3) 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 81.4(3) . . ?
N2A Fe1A N14A 77.2(3) . . ?
N2A Fe1A N31A 90.0(3) . . ?
N9A Fe1A N14A 157.9(3) . . ?
N9A Fe1A N31A 83.7(5) . . ?
N14A Fe1A N31A 90.6(5) . . ?
N19A Fe1A N2A 165.5(4) . . ?
N19A Fe1A N9A 97.4(3) . . ?
N19A Fe1A N14A 101.9(4) . . ?
N19A Fe1A N31A 75.5(3) . . ?
N26A Fe1A N2A 106.8(4) . . ?
N26A Fe1A N9A 91.9(5) . . ?
N26A Fe1A N14A 99.6(4) . . ?
N26A Fe1A N19A 87.7(3) . . ?
N26A Fe1A N31A 161.9(3) . . ?
N26A Fe1B N19A 76.3(3) . . ?
N26A Fe1B N31A 148.4(4) . . ?
N31A Fe1B N19A 75.8(3) . . ?
N2B Fe1B N9B 82.8(8) . . ?
N2B Fe1B N14B 76.9(6) . . ?
N9B Fe1B N14B 159.4(8) . . ?
N2A Fe1C N9A 82.7(4) . . ?
N2A Fe1C N14A 78.9(4) . . ?
N9A Fe1C N14A 158.0(5) . . ?
N19B Fe1C N26B 65.2(8) . . ?
N31B Fe1C N19B 87.6(11) . . ?
N31B Fe1C N26B 152.7(11) . . ?
Fe1C N2A Fe1A 11.3(2) . . ?
C3A N2A Fe1A 118.0(5) . . ?
C3A N2A Fe1C 118.7(6) . . ?
C3A N2A C7A 119.1(7) . . ?
C7A N2A Fe1A 122.5(6) . . ?
C7A N2A Fe1C 122.0(7) . . ?
N2A C3A C4A 125.4(8) . . ?
N2A C3A N8A 111.2(7) . . ?
C4A C3A N8A 123.3(10) . . ?
C3A C4A H4A 123.5 . . ?
C3A C4A C5A 113.1(10) . . ?
C5A C4A H4A 123.5 . . ?
C4A C5A H5A 118.6 . . ?
C4A C5A C6A 122.8(10) . . ?
C6A C5A H5A 118.6 . . ?
C5A C6A H6A 121.9 . . ?
C7A C6A C5A 116.2(9) . . ?
C7A C6A H6A 121.9 . . ?
N2A C7A C6A 123.5(10) . . ?
N2A C7A N13A 108.9(7) . . ?
C6A C7A N13A 127.6(8) . . ?
N9A N8A C3A 118.6(7) . . ?
C12A N8A C3A 133.6(8) . . ?
C12A N8A N9A 107.8(6) . . ?
Fe1A N9A Fe1C 10.97(19) . . ?
N8A N9A Fe1A 109.8(5) . . ?
N8A N9A Fe1C 108.2(5) . . ?
C10A N9A Fe1A 140.7(6) . . ?
C10A N9A Fe1C 143.0(5) . . ?
C10A N9A N8A 108.7(6) . . ?
N9A C10A H10A 126.0 . . ?
N9A C10A C11A 107.9(7) . . ?
C11A C10A H10A 126.0 . . ?
C10A C11A C18A 123.3(10) . . ?
C12A C11A C10A 106.2(10) . . ?
C12A C11A C18A 130.4(10) . . ?
N8A C12A H12A 125.3 . . ?
C11A C12A N8A 109.4(7) . . ?
C11A C12A H12A 125.3 . . ?
N14A N13A C7A 120.4(6) . . ?
N14A N13A C17A 108.2(6) . . ?
C17A N13A C7A 131.4(8) . . ?
Fe1C N14A Fe1A 10.63(19) . . ?
N13A N14A Fe1A 110.8(5) . . ?
N13A N14A Fe1C 108.4(6) . . ?
C15A N14A Fe1A 138.9(6) . . ?
C15A N14A Fe1C 141.4(6) . . ?
C15A N14A N13A 109.9(6) . . ?
N14A C15A H15A 127.1 . . ?
N14A C15A C16A 105.7(9) . . ?
C16A C15A H15A 127.1 . . ?
C15A C16A H16A 125.0 . . ?
C17A C16A C15A 110.0(10) . . ?
C17A C16A H16A 125.0 . . ?
N13A C17A H17A 126.9 . . ?
C16A C17A N13A 106.2(8) . . ?
C16A C17A H17A 126.9 . . ?
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 15.17(17) . . ?
C20A N19A Fe1A 112.5(5) . . ?
C20A N19A Fe1B 119.0(5) . . ?
C20A N19A C24A 120.0(7) . . ?
C24A N19A Fe1A 127.4(6) . . ?
C24A N19A Fe1B 120.0(6) . . ?
N19A C20A C21A 124.0(8) . . ?
N19A C20A N25A 111.8(6) . . ?
C21A C20A N25A 124.1(9) . . ?
C20A C21A H21A 122.7 . . ?
C20A C21A C22A 114.7(8) . . ?
C22A C21A H21A 122.7 . . ?
C21A C22A H22A 118.9 . . ?
C23A C22A C21A 122.2(6) . . ?
C23A C22A H22A 118.9 . . ?
C22A C23A H23A 121.7 . . ?
C24A C23A C22A 116.5(8) . . ?
C24A C23A H23A 121.7 . . ?
N19A C24A C23A 122.6(9) . . ?
N19A C24A N30A 110.2(5) . . ?
C23A C24A N30A 127.1(8) . . ?
N26A N25A C20A 117.0(6) . . ?
C29A N25A C20A 133.6(6) . . ?
C29A N25A N26A 109.5(5) . . ?
Fe1A N26A Fe1B 14.3(3) . . ?
N25A N26A Fe1A 110.6(4) . . ?
N25A N26A Fe1B 114.1(4) . . ?
C27A N26A Fe1A 142.1(5) . . ?
C27A N26A Fe1B 137.9(5) . . ?
C27A N26A N25A 107.0(5) . . ?
N26A C27A H27A 125.6 . . ?
N26A C27A C28A 108.8(6) . . ?
C28A C27A H27A 125.6 . . ?
C27A C28A C35A 124.3(7) . . ?
C29A C28A C27A 105.7(7) . . ?
C29A C28A C35A 129.9(8) . . ?
N25A C29A C28A 109.1(6) . . ?
N25A C29A H29A 125.5 . . ?
C28A C29A H29A 125.5 . . ?
C24A N30A N31A 118.2(6) . . ?
C34A N30A C24A 132.7(6) . . ?
C34A N30A N31A 108.9(6) . . ?
Fe1B N31A Fe1A 14.0(2) . . ?
N30A N31A Fe1A 108.4(5) . . ?
N30A N31A Fe1B 113.1(5) . . ?
C32A N31A Fe1A 144.0(5) . . ?
C32A N31A Fe1B 137.7(6) . . ?
C32A N31A N30A 107.6(5) . . ?
N31A C32A H32A 126.0 . . ?
N31A C32A C33A 108.0(7) . . ?
C33A C32A H32A 126.0 . . ?
C32A C33A H33A 126.2 . . ?
C34A C33A C32A 107.6(8) . . ?
C34A C33A H33A 126.2 . . ?
N30A C34A C33A 107.6(6) . . ?
N30A C34A H34A 126.2 . . ?
C33A C34A H34A 126.2 . . ?
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 116.5(11) . . ?
C3B N2B C7B 118.0(15) . . ?
C7B N2B Fe1B 125.3(12) . . ?
N2B C3B C4B 125.3(18) . . ?
N2B C3B N8B 113.8(14) . . ?
N8B C3B C4B 120.9(16) . . ?
C3B C4B H4B 123.3 . . ?
C5B C4B C3B 113.4(19) . . ?
C5B C4B H4B 123.3 . . ?
C4B C5B H5B 117.5 . . ?
C4B C5B C6B 125(2) . . ?
C6B C5B H5B 117.5 . . ?
C5B C6B H6B 124.5 . . ?
C7B C6B C5B 111.1(18) . . ?
C7B C6B H6B 124.5 . . ?
N2B C7B C6B 127.2(17) . . ?
N2B C7B N13B 110.3(13) . . ?
N13B C7B C6B 122.5(16) . . ?
C3B N8B N9B 115.5(14) . . ?
C12B N8B C3B 137.4(15) . . ?
C12B N8B N9B 107.2(7) . . ?
N8B N9B Fe1B 111.3(13) . . ?
C10B N9B Fe1B 139.2(14) . . ?
C10B N9B N8B 109.4(7) . . ?
N9B C10B H10B 126.2 . . ?
N9B C10B C11B 107.7(10) . . ?
C11B C10B H10B 126.2 . . ?
C10B C11B H11B 126.8 . . ?
C12B C11B C10B 106.4(12) . . ?
C12B C11B H11B 126.8 . . ?
N8B C12B H12B 125.3 . . ?
C11B C12B N8B 109.3(10) . . ?
C11B C12B H12B 125.3 . . ?
C7B N13B N14B 118.9(12) . . ?
C17B N13B C7B 132.9(13) . . ?
C17B N13B N14B 108.2(7) . . ?
N13B N14B Fe1B 108.2(8) . . ?
C15B N14B Fe1B 142.1(9) . . ?
C15B N14B N13B 109.6(7) . . ?
N14B C15B H15B 127.3 . . ?
N14B C15B C16B 105.4(10) . . ?
C16B C15B H15B 127.3 . . ?
C15B C16B C18B 125.1(16) . . ?
C17B C16B C15B 110.0(12) . . ?
C17B C16B C18B 124.9(14) . . ?
N13B C17B H17B 126.6 . . ?
C16B C17B N13B 106.8(10) . . ?
C16B C17B H17B 126.6 . . ?
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 135.9(16) . . ?
C24B N19B Fe1C 106.5(17) . . ?
C24B N19B C20B 117(2) . . ?
N19B C20B C21B 129(2) . . ?
N19B C20B N25B 110(2) . . ?
C21B C20B N25B 121(3) . . ?
C20B C21B H21B 126.3 . . ?
C20B C21B C22B 107(3) . . ?
C22B C21B H21B 126.3 . . ?
C21B C22B H22B 115.1 . . ?
C21B C22B C23B 130(4) . . ?
C23B C22B H22B 115.1 . . ?
C22B C23B H23B 124.3 . . ?
C24B C23B C22B 111(3) . . ?
C24B C23B H23B 124.3 . . ?
N19B C24B C23B 125(2) . . ?
N19B C24B N30B 111(2) . . ?
C23B C24B N30B 124(2) . . ?
C20B N25B N26B 120(2) . . ?
C29B N25B C20B 131(2) . . ?
C29B N25B N26B 107.1(7) . . ?
N25B N26B Fe1C 108.6(14) . . ?
C27B N26B Fe1C 142.2(16) . . ?
C27B N26B N25B 108.1(7) . . ?
N26B C27B H27B 125.4 . . ?
N26B C27B C28B 109.1(10) . . ?
C28B C27B H27B 125.4 . . ?
C27B C28B H28B 127.5 . . ?
C29B C28B C27B 105.0(11) . . ?
C29B C28B H28B 127.5 . . ?
N25B C29B C28B 110.5(10) . . ?
N25B C29B H29B 124.8 . . ?
C28B C29B H29B 124.8 . . ?
C24B N30B N31B 120(2) . . ?
C34B N30B C24B 132(2) . . ?
C34B N30B N31B 107.8(8) . . ?
N30B N31B Fe1C 113.8(19) . . ?
C32B N31B Fe1C 137.7(19) . . ?
C32B N31B N30B 108.5(8) . . ?
N31B C32B H32B 126.5 . . ?
N31B C32B C33B 107.0(11) . . ?
C33B C32B H32B 126.5 . . ?
C32B C33B C35B 117(3) . . ?
C34B C33B C32B 107.2(12) . . ?
C34B C33B C35B 135(3) . . ?
N30B C34B C33B 108.7(10) . . ?
N30B C34B H34B 125.7 . . ?
C33B C34B H34B 125.7 . . ?
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 109.5(9) . . ?
O37A Cl3A O40A 105.6(9) . . ?
O38A Cl3A O37A 112.5(10) . . ?
O38A Cl3A O39A 106.1(11) . . ?
O38A Cl3A O40A 112.5(10) . . ?
O39A Cl3A O40A 110.6(9) . . ?
O38B Cl3B O37B 101.6(10) . . ?
O39B Cl3B O37B 111.3(11) . . ?
O39B Cl3B O38B 116.8(11) . . ?
O39B Cl3B O40B 109.5(11) . . ?
O40B Cl3B O37B 109.9(10) . . ?
O40B Cl3B O38B 107.5(11) . . ?
O42A Cl4A O43A 109.3(8) . . ?
O42A Cl4A O44A 112.3(9) . . ?
O42A Cl4A O45A 110.0(8) . . ?
O43A Cl4A O44A 110.2(8) . . ?
O43A Cl4A O45A 111.1(8) . . ?
O44A Cl4A O45A 103.8(8) . . ?
O43B Cl4B O42B 111.7(8) . . ?
O43B Cl4B O45B 107.3(9) . . ?
O44B Cl4B O42B 110.6(9) . . ?
O44B Cl4B O43B 105.4(9) . . ?
O44B Cl4B O45B 114.1(9) . . ?
O45B Cl4B O42B 107.8(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 1.937(7) . ?
Fe1A N9A 1.981(11) . ?
Fe1A N14A 2.059(10) . ?
Fe1A N19A 1.868(7) . ?
Fe1A N26A 1.762(8) . ?
Fe1A N31A 2.205(9) . ?
Fe1B N19A 2.041(7) . ?
Fe1B N26A 2.032(9) . ?
Fe1B N31A 2.041(9) . ?
Fe1B N2B 1.845(14) . ?
Fe1B N9B 1.901(17) . ?
Fe1B N14B 2.113(14) . ?
Fe1C N2A 1.873(8) . ?
Fe1C N9A 1.994(13) . ?
Fe1C N14A 2.045(12) . ?
Fe1C N19B 2.08(3) . ?
Fe1C N26B 2.58(2) . ?
Fe1C N31B 1.62(2) . ?
N2A C3A 1.311(11) . ?
N2A C7A 1.330(9) . ?
C3A C4A 1.394(12) . ?
C3A N8A 1.423(11) . ?
C4A H4A 0.9400 . ?
C4A C5A 1.404(15) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.409(16) . ?
C6A H6A 0.9400 . ?
C6A C7A 1.354(12) . ?
C7A N13A 1.374(13) . ?
N8A N9A 1.373(7) . ?
N8A C12A 1.346(11) . ?
N9A C10A 1.316(11) . ?
C10A H10A 0.9400 . ?
C10A C11A 1.417(10) . ?
C11A C12A 1.341(12) . ?
C11A C18A 1.544(13) . ?
C12A H12A 0.9400 . ?
N13A N14A 1.358(8) . ?
N13A C17A 1.368(10) . ?
N14A C15A 1.317(11) . ?
C15A H15A 0.9400 . ?
C15A C16A 1.395(11) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.331(13) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
N19A C20A 1.326(10) . ?
N19A C24A 1.331(9) . ?
C20A C21A 1.372(8) . ?
C20A N25A 1.395(10) . ?
C21A H21A 0.9400 . ?
C21A C22A 1.410(10) . ?
C22A H22A 0.9400 . ?
C22A C23A 1.399(10) . ?
C23A H23A 0.9400 . ?
C23A C24A 1.362(8) . ?
C24A N30A 1.389(10) . ?
N25A N26A 1.386(6) . ?
N25A C29A 1.328(10) . ?
N26A C27A 1.330(9) . ?
C27A H27A 0.9400 . ?
C27A C28A 1.419(9) . ?
C28A C29A 1.364(10) . ?
C28A C35A 1.509(12) . ?
C29A H29A 0.9400 . ?
N30A N31A 1.390(7) . ?
N30A C34A 1.344(9) . ?
N31A C32A 1.322(10) . ?
C32A H32A 0.9400 . ?
C32A C33A 1.403(9) . ?
C33A H33A 0.9400 . ?
C33A C34A 1.353(11) . ?
C34A H34A 0.9400 . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A H35C 0.9700 . ?
N2B C3B 1.311(11) . ?
N2B C7B 1.311(12) . ?
C3B C4B 1.43(2) . ?
C3B N8B 1.36(2) . ?
C4B H4B 0.9400 . ?
C4B C5B 1.39(3) . ?
C5B H5B 0.9400 . ?
C5B C6B 1.44(3) . ?
C6B H6B 0.9400 . ?
C6B C7B 1.43(2) . ?
C7B N13B 1.350(19) . ?
N8B N9B 1.366(10) . ?
N8B C12B 1.354(12) . ?
N9B C10B 1.311(12) . ?
C10B H10B 0.9400 . ?
C10B C11B 1.413(13) . ?
C11B H11B 0.9400 . ?
C11B C12B 1.337(14) . ?
C12B H12B 0.9400 . ?
N13B N14B 1.376(10) . ?
N13B C17B 1.349(13) . ?
N14B C15B 1.317(12) . ?
C15B H15B 0.9400 . ?
C15B C16B 1.404(12) . ?
C16B C17B 1.330(14) . ?
C16B C18B 1.522(16) . ?
C17B H17B 0.9400 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
N19B C20B 1.329(13) . ?
N19B C24B 1.325(13) . ?
C20B C21B 1.366(13) . ?
C20B N25B 1.391(14) . ?
C21B H21B 0.9400 . ?
C21B C22B 1.396(14) . ?
C22B H22B 0.9400 . ?
C22B C23B 1.403(14) . ?
C23B H23B 0.9400 . ?
C23B C24B 1.366(12) . ?
C24B N30B 1.389(14) . ?
N25B N26B 1.393(11) . ?
N25B C29B 1.338(12) . ?
N26B C27B 1.319(12) . ?
C27B H27B 0.9400 . ?
C27B C28B 1.410(13) . ?
C28B H28B 0.9400 . ?
C28B C29B 1.358(13) . ?
C29B H29B 0.9400 . ?
N30B N31B 1.394(11) . ?
N30B C34B 1.337(13) . ?
N31B C32B 1.326(12) . ?
C32B H32B 0.9400 . ?
C32B C33B 1.408(13) . ?
C33B C34B 1.359(14) . ?
C33B C35B 1.535(17) . ?
C34B H34B 0.9400 . ?
C35B H35D 0.9700 . ?
C35B H35E 0.9700 . ?
C35B H35F 0.9700 . ?
Cl3A O37A 1.441(12) . ?
Cl3A O38A 1.411(16) . ?
Cl3A O39A 1.442(14) . ?
Cl3A O40A 1.450(13) . ?
Cl3B O37B 1.460(13) . ?
Cl3B O38B 1.444(16) . ?
Cl3B O39B 1.347(15) . ?
Cl3B O40B 1.443(14) . ?
Cl4A O42A 1.383(12) . ?
Cl4A O43A 1.429(12) . ?
Cl4A O44A 1.456(13) . ?
Cl4A O45A 1.465(11) . ?
Cl4B O42B 1.440(11) . ?
Cl4B O43B 1.427(13) . ?
Cl4B O44B 1.408(14) . ?
Cl4B O45B 1.438(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
Fe1A N2A C3A C4A 174.5(7) . . . . ?
Fe1A N2A C3A N8A -5.3(10) . . . . ?
Fe1A N2A C7A C6A -174.1(8) . . . . ?
Fe1A N2A C7A N13A 6.1(10) . . . . ?
Fe1A N9A C10A C11A 167.8(11) . . . . ?
Fe1A N14A C15A C16A -172.3(10) . . . . ?
Fe1A N19A C20A C21A -177.4(7) . . . . ?
Fe1A N19A C20A N25A 4.6(10) . . . . ?
Fe1A N19A C24A C23A 176.0(6) . . . . ?
Fe1A N19A C24A N30A -4.7(10) . . . . ?
Fe1A N26A C27A C28A -171.2(9) . . . . ?
Fe1A N31A C32A C33A 171.5(13) . . . . ?
Fe1B N19A C20A C21A 167.4(6) . . . . ?
Fe1B N19A C20A N25A -10.7(10) . . . . ?
Fe1B N19A C24A C23A -168.1(6) . . . . ?
Fe1B N19A C24A N30A 11.2(9) . . . . ?
Fe1B N26A C27A C28A 167.4(8) . . . . ?
Fe1B N31A C32A C33A -168.5(11) . . . . ?
Fe1B N2B C3B C4B -178.4(13) . . . . ?
Fe1B N2B C3B N8B 3(2) . . . . ?
Fe1B N2B C7B C6B 175.9(15) . . . . ?
Fe1B N2B C7B N13B -5(2) . . . . ?
Fe1B N9B C10B C11B -177(3) . . . . ?
Fe1B N14B C15B C16B 174(2) . . . . ?
Fe1C N2A C3A C4A -172.7(8) . . . . ?
Fe1C N2A C3A N8A 7.5(10) . . . . ?
Fe1C N2A C7A C6A 172.5(8) . . . . ?
Fe1C N2A C7A N13A -7.2(10) . . . . ?
Fe1C N9A C10A C11A -174.8(12) . . . . ?
Fe1C N14A C15A C16A 171.5(11) . . . . ?
Fe1C N19B C20B C21B -175(3) . . . . ?
Fe1C N19B C20B N25B 0(5) . . . . ?
Fe1C N19B C24B C23B -179(3) . . . . ?
Fe1C N19B C24B N30B -5(4) . . . . ?
Fe1C N26B C27B C28B 169(3) . . . . ?
Fe1C N31B C32B C33B -173(4) . . . . ?
N2A Fe1A N19A Fe1B -63.7(14) . . . . ?
N2A Fe1A N19A C20A 177.7(16) . . . . ?
N2A Fe1A N19A C24A 2(2) . . . . ?
N2A Fe1A N26A Fe1B 78.2(7) . . . . ?
N2A Fe1A N26A N25A -174.8(6) . . . . ?
N2A Fe1A N26A C27A -3.0(15) . . . . ?
N2A C3A C4A C5A -2.1(14) . . . . ?
N2A C3A N8A N9A -2.5(12) . . . . ?
N2A C3A N8A C12A 178.9(11) . . . . ?
N2A C7A N13A N14A -2.8(12) . . . . ?
N2A C7A N13A C17A -178.6(11) . . . . ?
C3A N2A C7A C6A -2.0(14) . . . . ?
C3A N2A C7A N13A 178.3(8) . . . . ?
C3A C4A C5A C6A 2.2(14) . . . . ?
C3A N8A N9A Fe1A 8.5(11) . . . . ?
C3A N8A N9A Fe1C -3.0(11) . . . . ?
C3A N8A N9A C10A -179.8(12) . . . . ?
C3A N8A C12A C11A 180.0(11) . . . . ?
C4A C3A N8A N9A 177.7(9) . . . . ?
C4A C3A N8A C12A -0.9(17) . . . . ?
C4A C5A C6A C7A -2.2(14) . . . . ?
C5A C6A C7A N2A 2.1(14) . . . . ?
C5A C6A C7A N13A -178.2(9) . . . . ?
C6A C7A N13A N14A 177.4(9) . . . . ?
C6A C7A N13A C17A 1.6(17) . . . . ?
C7A N2A C3A C4A 2.0(14) . . . . ?
C7A N2A C3A N8A -177.9(8) . . . . ?
C7A N13A N14A Fe1A -1.1(11) . . . . ?
C7A N13A N14A Fe1C 9.9(11) . . . . ?
C7A N13A N14A C15A -174.8(10) . . . . ?
C7A N13A C17A C16A 174.5(11) . . . . ?
N8A C3A C4A C5A 177.8(9) . . . . ?
N8A N9A C10A C11A 0.2(17) . . . . ?
N9A Fe1A N19A Fe1B 20.6(11) . . . . ?
N9A Fe1A N19A C20A -98.0(7) . . . . ?
N9A Fe1A N19A C24A 85.9(8) . . . . ?
N9A Fe1A N26A Fe1B -3.4(6) . . . . ?
N9A Fe1A N26A N25A 103.6(6) . . . . ?
N9A Fe1A N26A C27A -84.6(14) . . . . ?
N9A Fe1C N2A Fe1A 82(2) . . . . ?
N9A Fe1C N2A C3A -7.5(8) . . . . ?
N9A Fe1C N2A C7A 178.0(8) . . . . ?
N9A N8A C12A C11A 1.3(13) . . . . ?
N9A C10A C11A C12A 0.5(18) . . . . ?
N9A C10A C11A C18A 177.4(15) . . . . ?
C10A C11A C12A N8A -1.1(16) . . . . ?
C12A N8A N9A Fe1A -172.6(8) . . . . ?
C12A N8A N9A Fe1C 176.0(8) . . . . ?
C12A N8A N9A C10A -0.9(14) . . . . ?
N13A N14A C15A C16A -1.3(15) . . . . ?
N14A Fe1A N19A Fe1B -148.5(13) . . . . ?
N14A Fe1A N19A C20A 93.0(7) . . . . ?
N14A Fe1A N19A C24A -83.2(8) . . . . ?
N14A Fe1A N26A Fe1B 157.6(7) . . . . ?
N14A Fe1A N26A N25A -95.4(6) . . . . ?
N14A Fe1A N26A C27A 76.4(14) . . . . ?
N14A Fe1C N2A Fe1A -86(2) . . . . ?
N14A Fe1C N2A C3A -175.4(8) . . . . ?
N14A Fe1C N2A C7A 10.1(8) . . . . ?
N14A N13A C17A C16A -1.7(13) . . . . ?
N14A C15A C16A C17A 0.2(17) . . . . ?
C15A C16A C17A N13A 0.9(15) . . . . ?
C17A N13A N14A Fe1A 175.6(7) . . . . ?
C17A N13A N14A Fe1C -173.4(7) . . . . ?
C17A N13A N14A C15A 1.9(13) . . . . ?
C18A C11A C12A N8A -177.7(15) . . . . ?
N19A Fe1A N26A Fe1B -100.8(7) . . . . ?
N19A Fe1A N26A N25A 6.2(6) . . . . ?
N19A Fe1A N26A C27A 178.1(14) . . . . ?
N19A C20A C21A C22A 1.2(12) . . . . ?
N19A C20A N25A N26A 0.4(12) . . . . ?
N19A C20A N25A C29A -179.0(11) . . . . ?
N19A C24A N30A N31A 1.5(11) . . . . ?
N19A C24A N30A C34A 177.0(9) . . . . ?
C20A N19A C24A C23A 0.1(12) . . . . ?
C20A N19A C24A N30A 179.4(7) . . . . ?
C20A C21A C22A C23A -0.7(12) . . . . ?
C20A N25A N26A Fe1A -5.4(10) . . . . ?
C20A N25A N26A Fe1B 9.6(10) . . . . ?
C20A N25A N26A C27A 179.8(10) . . . . ?
C20A N25A C29A C28A 179.6(10) . . . . ?
C21A C20A N25A N26A -177.7(8) . . . . ?
C21A C20A N25A C29A 2.9(18) . . . . ?
C21A C22A C23A C24A 0.0(12) . . . . ?
C22A C23A C24A N19A 0.3(11) . . . . ?
C22A C23A C24A N30A -178.8(8) . . . . ?
C23A C24A N30A N31A -179.2(9) . . . . ?
C23A C24A N30A C34A -3.7(14) . . . . ?
C24A N19A C20A C21A -0.9(13) . . . . ?
C24A N19A C20A N25A -179.0(7) . . . . ?
C24A N30A N31A Fe1A 1.4(11) . . . . ?
C24A N30A N31A Fe1B -12.8(11) . . . . ?
C24A N30A N31A C32A 179.2(9) . . . . ?
C24A N30A C34A C33A -174.9(9) . . . . ?
N25A C20A C21A C22A 179.0(8) . . . . ?
N25A N26A C27A C28A 0.9(12) . . . . ?
N26A Fe1A N19A Fe1B 112.2(13) . . . . ?
N26A Fe1A N19A C20A -6.4(7) . . . . ?
N26A Fe1A N19A C24A 177.5(7) . . . . ?
N26A N25A C29A C28A 0.1(13) . . . . ?
N26A C27A C28A C29A -0.8(14) . . . . ?
N26A C27A C28A C35A -177.0(10) . . . . ?
C27A C28A C29A N25A 0.4(14) . . . . ?
C29A N25A N26A Fe1A 174.1(8) . . . . ?
C29A N25A N26A Fe1B -170.8(8) . . . . ?
C29A N25A N26A C27A -0.7(12) . . . . ?
N30A N31A C32A C33A -5.0(14) . . . . ?
N31A Fe1A N19A Fe1B -60.9(11) . . . . ?
N31A Fe1A N19A C20A -179.5(7) . . . . ?
N31A Fe1A N19A C24A 4.4(8) . . . . ?
N31A Fe1A N26A Fe1B -79.0(17) . . . . ?
N31A Fe1A N26A N25A 28(2) . . . . ?
N31A Fe1A N26A C27A -160.2(16) . . . . ?
N31A N30A C34A C33A 0.9(10) . . . . ?
N31A C32A C33A C34A 5.6(14) . . . . ?
C32A C33A C34A N30A -3.9(11) . . . . ?
C34A N30A N31A Fe1A -175.2(7) . . . . ?
C34A N30A N31A Fe1B 170.7(7) . . . . ?
C34A N30A N31A C32A 2.7(12) . . . . ?
C35A C28A C29A N25A 176.3(11) . . . . ?
N2B C3B C4B C5B 3(3) . . . . ?
N2B C3B N8B N9B 0(3) . . . . ?
N2B C3B N8B C12B 179(2) . . . . ?
N2B C7B N13B N14B -1(2) . . . . ?
N2B C7B N13B C17B 178.0(18) . . . . ?
C3B N2B C7B C6B 1(3) . . . . ?
C3B N2B C7B N13B -179.6(16) . . . . ?
C3B C4B C5B C6B 0(3) . . . . ?
C3B N8B N9B Fe1B -2(3) . . . . ?
C3B N8B N9B C10B 179(3) . . . . ?
C3B N8B C12B C11B -180(2) . . . . ?
C4B C3B N8B N9B -179(2) . . . . ?
C4B C3B N8B C12B 0(4) . . . . ?
C4B C5B C6B C7B -2(3) . . . . ?
C5B C6B C7B N2B 1(3) . . . . ?
C5B C6B C7B N13B -177.8(18) . . . . ?
C6B C7B N13B N14B 178.3(17) . . . . ?
C6B C7B N13B C17B -3(3) . . . . ?
C7B N2B C3B C4B -3(3) . . . . ?
C7B N2B C3B N8B 177.5(15) . . . . ?
C7B N13B N14B Fe1B 5(2) . . . . ?
C7B N13B N14B C15B -178(2) . . . . ?
C7B N13B C17B C16B 179(2) . . . . ?
N8B C3B C4B C5B -178.4(17) . . . . ?
N8B N9B C10B C11B 1(5) . . . . ?
N9B Fe1B N2B C3B -2.9(17) . . . . ?
N9B Fe1B N2B C7B -177.4(19) . . . . ?
N9B N8B C12B C11B 0(3) . . . . ?
N9B C10B C11B C12B -1(5) . . . . ?
C10B C11B C12B N8B 1(4) . . . . ?
C12B N8B N9B Fe1B 178.5(19) . . . . ?
C12B N8B N9B C10B 0(4) . . . . ?
N13B N14B C15B C16B -2(3) . . . . ?
N14B Fe1B N2B C3B -179.3(14) . . . . ?
N14B Fe1B N2B C7B 6.2(15) . . . . ?
N14B N13B C17B C16B -3(2) . . . . ?
N14B C15B C16B C17B 0(3) . . . . ?
N14B C15B C16B C18B -178(2) . . . . ?
C15B C16B C17B N13B 2(3) . . . . ?
C17B N13B N14B Fe1B -174.2(12) . . . . ?
C17B N13B N14B C15B 3(2) . . . . ?
C18B C16B C17B N13B 180(2) . . . . ?
N19B Fe1C N31B N30B 0(3) . . . . ?
N19B Fe1C N31B C32B -177(5) . . . . ?
N19B C20B C21B C22B -2(6) . . . . ?
N19B C20B N25B N26B 3(5) . . . . ?
N19B C20B N25B C29B 167(4) . . . . ?
N19B C24B N30B N31B 5(6) . . . . ?
N19B C24B N30B C34B -172(4) . . . . ?
C20B N19B C24B C23B 5(6) . . . . ?
C20B N19B C24B N30B -180(4) . . . . ?
C20B C21B C22B C23B 0(6) . . . . ?
C20B N25B N26B Fe1C -4(4) . . . . ?
C20B N25B N26B C27B 167(4) . . . . ?
C20B N25B C29B C28B -168(4) . . . . ?
C21B C20B N25B N26B 178(3) . . . . ?
C21B C20B N25B C29B -18(7) . . . . ?
C21B C22B C23B C24B 3(7) . . . . ?
C22B C23B C24B N19B -6(6) . . . . ?
C22B C23B C24B N30B 180(4) . . . . ?
C23B C24B N30B N31B -180(4) . . . . ?
C23B C24B N30B C34B 3(8) . . . . ?
C24B N19B C20B C21B -1(6) . . . . ?
C24B N19B C20B N25B 174(3) . . . . ?
C24B N30B N31B Fe1C -3(5) . . . . ?
C24B N30B N31B C32B 175(4) . . . . ?
C24B N30B C34B C33B 180(5) . . . . ?
N25B C20B C21B C22B -175(4) . . . . ?
N25B N26B C27B C28B 3(5) . . . . ?
N26B Fe1C N31B N30B 4(6) . . . . ?
N26B Fe1C N31B C32B -173(3) . . . . ?
N26B N25B C29B C28B -3(5) . . . . ?
N26B C27B C28B C29B -5(5) . . . . ?
C27B C28B C29B N25B 5(5) . . . . ?
C29B N25B N26B Fe1C -171(3) . . . . ?
C29B N25B N26B C27B 0(5) . . . . ?
N30B N31B C32B C33B 9(4) . . . . ?
N31B N30B C34B C33B 2(5) . . . . ?
N31B C32B C33B C34B -8(5) . . . . ?
N31B C32B C33B C35B 170(4) . . . . ?
C32B C33B C34B N30B 4(5) . . . . ?
C34B N30B N31B Fe1C 175(3) . . . . ?
C34B N30B N31B C32B -7(5) . . . . ?
C35B C33B C34B N30B -174(5) . . . . ?
