#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:47:24 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/43/1574389.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_1574389
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             2022-05-17
_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                 97.553(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0570(3)
_cell_length_b                   9.1234(2)
_cell_length_c                   18.0236(4)
_cell_measurement_reflns_used    6018
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.10
_cell_volume                     1476.38(7)
_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      100.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            18774
_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         28.997
_diffrn_reflns_theta_min         1.105
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.906
_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    1.586
_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         0.423
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0961P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                4957
_reflns_number_total             7684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00090d2.cif
_cod_data_source_block           RW5_100d
_cod_depositor_comments
'Adding full bibliography for 1574389--1574393.cif.'
_cod_database_code               1574389
_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
 1.43955 with sigma of 0.02
 Cl3A-O38A
 1.43955 with sigma of 0.02
 Cl3A-O39A
 1.43955 with sigma of 0.02
 Cl3A-O40A
 1.43955 with sigma of 0.02
 Cl3B-O37B
 1.43955 with sigma of 0.02
 Cl3B-O38B
 1.43955 with sigma of 0.02
 Cl3B-O39B
 1.43955 with sigma of 0.02
 Cl3B-O40B
 1.43955 with sigma of 0.02
 O37A-O38A
 2.350785 with sigma of 0.02
 O37A-O39A
 2.350785 with sigma of 0.02
 O37A-O40A
 2.350785 with sigma of 0.02
 O38A-O39A
 2.350785 with sigma of 0.02
 O38A-O40A
 2.350785 with sigma of 0.02
 O39A-O40A
 2.350785 with sigma of 0.02
 O37B-O38B
 2.350785 with sigma of 0.02
 O37B-O39B
 2.350785 with sigma of 0.02
 O37B-O40B
 2.350785 with sigma of 0.02
 O38B-O39B
 2.350785 with sigma of 0.02
 O38B-O40B
 2.350785 with sigma of 0.02
 O39B-O40B
 2.350785 with sigma of 0.02
 Cl4A-O42A
 1.43955 with sigma of 0.02
 Cl4A-O43A
 1.43955 with sigma of 0.02
 Cl4A-O44A
 1.43955 with sigma of 0.02
 Cl4A-O45A
 1.43955 with sigma of 0.02
 Cl4B-O42B
 1.43955 with sigma of 0.02
 Cl4B-O43B
 1.43955 with sigma of 0.02
 Cl4B-O44B
 1.43955 with sigma of 0.02
 Cl4B-O45B
 1.43955 with sigma of 0.02
 O42A-O43A
 2.350785 with sigma of 0.02
 O42A-O44A
 2.350785 with sigma of 0.02
 O42A-O45A
 2.350785 with sigma of 0.02
 O43A-O44A
 2.350785 with sigma of 0.02
 O43A-O45A
 2.350785 with sigma of 0.02
 O44A-O45A
 2.350785 with sigma of 0.02
 O42B-O43B
 2.350785 with sigma of 0.02
 O42B-O44B
 2.350785 with sigma of 0.02
 O42B-O45B
 2.350785 with sigma of 0.02
 O43B-O44B
 2.350785 with sigma of 0.02
 O43B-O45B
 2.350785 with sigma of 0.02
 O44B-O45B
 2.350785 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 0.7512(4) 0.4435(5) 0.75275(17) 0.0485(7) Uani 0.5 1 d . . P . .
Fe1B Fe 0.6935(3) 0.4466(5) 0.73914(17) 0.0351(9) Uiso 0.25 1 d . . P . .
Fe1C Fe 0.7376(8) 0.4084(6) 0.7459(3) 0.0269(11) Uiso 0.25 1 d . . P . .
N2A N 0.7474(7) 0.4428(8) 0.6457(3) 0.0416(14) Uani 0.6 1 d D . P A 1
C3A C 0.6314(10) 0.5025(10) 0.6041(4) 0.0417(16) Uani 0.6 1 d D . P A 1
C4A C 0.6190(10) 0.5192(9) 0.5268(4) 0.0444(16) Uani 0.6 1 d . . P A 1
H4A H 0.533361 0.559695 0.497960 0.053 Uiso 0.6 1 calc R U P A 1
C5A C 0.7431(11) 0.4714(9) 0.4955(6) 0.0446(18) Uani 0.6 1 d . . P A 1
H5A H 0.744231 0.484740 0.443316 0.054 Uiso 0.6 1 calc R U P A 1
C6A C 0.8664(9) 0.4044(9) 0.5372(4) 0.0444(17) Uani 0.6 1 d . . P A 1
H6A H 0.947233 0.366702 0.514408 0.053 Uiso 0.6 1 calc R U P A 1
C7A C 0.8632(9) 0.3969(9) 0.6122(5) 0.0430(17) Uani 0.6 1 d D . P A 1
N8A N 0.5242(8) 0.5457(8) 0.6485(3) 0.0445(16) Uani 0.6 1 d D . P A 1
N9A N 0.5499(9) 0.5162(9) 0.7240(3) 0.0433(16) Uani 0.6 1 d D . P A 1
C10A C 0.4343(12) 0.5682(13) 0.7551(4) 0.052(2) Uani 0.6 1 d D . P A 1
H10A H 0.424276 0.564794 0.806889 0.063 Uiso 0.6 1 calc R U P A 1
C11A C 0.3288(11) 0.6294(12) 0.6980(5) 0.060(3) Uani 0.6 1 d D . P A 1
C12A C 0.3901(10) 0.6130(10) 0.6340(4) 0.0490(19) Uani 0.6 1 d D . P A 1
H12A H 0.345695 0.644246 0.585911 0.059 Uiso 0.6 1 calc R U P A 1
N13A N 0.9718(7) 0.3431(8) 0.6662(3) 0.0494(15) Uani 0.6 1 d D . P A 1
N14A N 0.9519(9) 0.3494(9) 0.7404(4) 0.0520(18) Uani 0.6 1 d D . P A 1
C15A C 1.0754(9) 0.3035(13) 0.7817(5) 0.063(3) Uani 0.6 1 d D . P A 1
H15A H 1.092201 0.298129 0.834800 0.076 Uiso 0.6 1 calc R U P A 1
C16A C 1.1762(10) 0.2644(13) 0.7327(5) 0.069(3) Uani 0.6 1 d D . P A 1
H16A H 1.274002 0.227614 0.746789 0.082 Uiso 0.6 1 calc R U P A 1
C17A C 1.1112(9) 0.2876(11) 0.6621(6) 0.058(2) Uani 0.6 1 d D . P A 1
H17A H 1.153970 0.268876 0.617665 0.069 Uiso 0.6 1 calc R U P A 1
C18A C 0.1783(10) 0.6920(15) 0.7111(6) 0.076(3) Uani 0.6 1 d D . P A 1
H18A H 0.190183 0.795111 0.725957 0.115 Uiso 0.6 1 calc R U P A 1
H18B H 0.139379 0.636494 0.750829 0.115 Uiso 0.6 1 calc R U P A 1
H18C H 0.108470 0.684757 0.664823 0.115 Uiso 0.6 1 calc R U P A 1
N19A N 0.7347(7) 0.4013(7) 0.8516(3) 0.0501(14) Uani 0.8 1 d D . P A 1
C20A C 0.7896(9) 0.5073(10) 0.8984(3) 0.0492(16) Uani 0.8 1 d D . P A 1
C21A C 0.7959(8) 0.4980(10) 0.9749(3) 0.0521(14) Uani 0.8 1 d D . P A 1
H21A H 0.834643 0.574665 1.007436 0.063 Uiso 0.8 1 calc R U P A 1
C22A C 0.7411(8) 0.3672(8) 1.0011(4) 0.0524(15) Uani 0.8 1 d D . P A 1
H22A H 0.741914 0.354755 1.053506 0.063 Uiso 0.8 1 calc R U P A 1
C23A C 0.6856(8) 0.2546(9) 0.9534(3) 0.0504(14) Uani 0.8 1 d D . P A 1
H23A H 0.650613 0.165458 0.972053 0.061 Uiso 0.8 1 calc R U P A 1
C24A C 0.6835(7) 0.2780(8) 0.8784(3) 0.0460(13) Uani 0.8 1 d D . P A 1
N25A N 0.8369(9) 0.6266(7) 0.8593(3) 0.0573(16) Uani 0.8 1 d D . P A 1
N26A N 0.8154(9) 0.6193(8) 0.7820(3) 0.0587(17) Uani 0.8 1 d D . P A 1
C27A C 0.8636(12) 0.7463(9) 0.7571(4) 0.062(2) Uani 0.8 1 d D . P A 1
H27A H 0.862020 0.772207 0.705993 0.074 Uiso 0.8 1 calc R U P A 1
C28A C 0.9172(10) 0.8360(10) 0.8188(4) 0.062(2) Uani 0.8 1 d D . P A 1
C29A C 0.8946(10) 0.7570(10) 0.8813(4) 0.0605(19) Uani 0.8 1 d D . P A 1
H29A H 0.916367 0.789457 0.931675 0.073 Uiso 0.8 1 calc R U P A 1
N30A N 0.6308(7) 0.1837(7) 0.8204(3) 0.0538(13) Uani 0.8 1 d D . P A 1
N31A N 0.6408(11) 0.2282(8) 0.7475(4) 0.069(2) Uani 0.8 1 d D . P A 1
C32A C 0.5919(14) 0.1190(10) 0.7030(5) 0.076(3) Uani 0.8 1 d D . P A 1
H32A H 0.586252 0.120063 0.650039 0.091 Uiso 0.8 1 calc R U P A 1
C33A C 0.5495(10) 0.0015(9) 0.7454(4) 0.070(2) Uani 0.8 1 d D . P A 1
H33A H 0.511277 -0.090599 0.727294 0.084 Uiso 0.8 1 calc R U P A 1
C34A C 0.5744(8) 0.0469(8) 0.8180(4) 0.0562(15) Uani 0.8 1 d D . P A 1
H34A H 0.555137 -0.008951 0.860157 0.067 Uiso 0.8 1 calc R U P A 1
C35A C 0.9757(10) 0.9894(9) 0.8132(5) 0.075(2) Uani 0.8 1 d . . P A 1
H35A H 0.979673 1.038069 0.861882 0.112 Uiso 0.8 1 calc R U P A 1
H35B H 0.909591 1.044291 0.775674 0.112 Uiso 0.8 1 calc R U P A 1
H35C H 1.075919 0.985638 0.798376 0.112 Uiso 0.8 1 calc R U P A 1
N2B N 0.6917(15) 0.4776(16) 0.6392(7) 0.052(3) Uiso 0.4 1 d D . P A 2
C3B C 0.5678(19) 0.5343(17) 0.6021(8) 0.051(4) Uiso 0.4 1 d D . P A 2
C4B C 0.545(2) 0.563(2) 0.5243(9) 0.067(4) Uiso 0.4 1 d . . P A 2
H4B H 0.457828 0.610056 0.500150 0.081 Uiso 0.4 1 calc R U P A 2
C5B C 0.657(2) 0.5173(19) 0.4872(10) 0.063(3) Uiso 0.4 1 d . . P A 2
H5B H 0.645499 0.532566 0.434617 0.075 Uiso 0.4 1 calc R U P A 2
C6B C 0.797(3) 0.446(2) 0.5207(10) 0.058(5) Uiso 0.4 1 d . . P A 2
H6B H 0.874630 0.415508 0.493823 0.069 Uiso 0.4 1 calc R U P A 2
C7B C 0.7967(16) 0.4306(17) 0.5999(7) 0.052(3) Uiso 0.4 1 d D . P A 2
N8B N 0.4666(15) 0.5690(15) 0.6492(6) 0.048(3) Uiso 0.4 1 d D . P A 2
N9B N 0.5024(16) 0.538(2) 0.7245(8) 0.066(5) Uiso 0.4 1 d D . P A 2
C10B C 0.387(2) 0.574(3) 0.7591(8) 0.088(9) Uiso 0.4 1 d D . P A 2
H10B H 0.380983 0.558002 0.810692 0.105 Uiso 0.4 1 calc R U P A 2
C11B C 0.2755(19) 0.639(3) 0.7071(9) 0.080(7) Uiso 0.4 1 d D . P A 2
H11B H 0.183125 0.679053 0.716839 0.096 Uiso 0.4 1 calc R U P A 2
C12B C 0.3292(17) 0.6312(17) 0.6407(7) 0.057(4) Uiso 0.4 1 d D . P A 2
H12B H 0.277924 0.664781 0.594507 0.069 Uiso 0.4 1 calc R U P A 2
N13B N 0.9095(14) 0.3753(15) 0.6438(6) 0.052(3) Uiso 0.4 1 d D . P A 2
N14B N 0.9016(13) 0.3714(15) 0.7202(6) 0.056(3) Uiso 0.4 1 d D . P A 2
C15B C 1.0274(16) 0.3159(18) 0.7547(7) 0.054(4) Uiso 0.4 1 d D . P A 2
H15B H 1.052947 0.303492 0.807136 0.064 Uiso 0.4 1 calc R U P A 2
C16B C 1.1162(15) 0.2786(19) 0.6988(8) 0.059(4) Uiso 0.4 1 d D . P A 2
C17B C 1.0417(15) 0.3172(16) 0.6323(7) 0.061(4) Uiso 0.4 1 d D . P A 2
H17B H 1.076182 0.305575 0.585094 0.074 Uiso 0.4 1 calc R U P A 2
C18B C 1.2698(15) 0.2119(18) 0.7086(9) 0.068(4) Uiso 0.4 1 d D . P A 2
H18D H 1.263663 0.109873 0.691467 0.103 Uiso 0.4 1 calc R U P A 2
H18E H 1.311341 0.215016 0.761602 0.103 Uiso 0.4 1 calc R U P A 2
H18F H 1.334174 0.267443 0.679145 0.103 Uiso 0.4 1 calc R U P A 2
N19B N 0.757(3) 0.450(2) 0.8585(13) 0.026(5) Uiso 0.2 1 d D . P A 2
C20B C 0.813(4) 0.557(3) 0.9033(12) 0.043(8) Uiso 0.2 1 d D . P A 2
C21B C 0.827(3) 0.561(3) 0.9800(12) 0.049(7) Uiso 0.2 1 d D . P A 2
H21B H 0.866155 0.643194 1.008690 0.058 Uiso 0.2 1 calc R U P A 2
C22B C 0.778(3) 0.434(3) 1.0116(16) 0.050(7) Uiso 0.2 1 d D . P A 2
H22B H 0.787540 0.426025 1.064526 0.060 Uiso 0.2 1 calc R U P A 2
C23B C 0.716(3) 0.319(3) 0.9676(11) 0.048(7) Uiso 0.2 1 d D . P A 2
H23B H 0.675821 0.235461 0.989472 0.058 Uiso 0.2 1 calc R U P A 2
C24B C 0.714(3) 0.330(2) 0.8918(11) 0.043(8) Uiso 0.2 1 d D . P A 2
N25B N 0.856(3) 0.673(2) 0.8605(12) 0.041(5) Uiso 0.2 1 d D U P A 2
N26B N 0.845(4) 0.661(2) 0.7830(13) 0.049(5) Uiso 0.2 1 d D U P A 2
C27B C 0.878(4) 0.790(3) 0.7559(10) 0.049(6) Uiso 0.2 1 d D U P A 2
H27B H 0.872065 0.813236 0.704288 0.059 Uiso 0.2 1 calc R U P A 2
C28B C 0.922(4) 0.887(2) 0.8150(12) 0.046(6) Uiso 0.2 1 d D U P A 2
H28B H 0.951927 0.986064 0.811700 0.055 Uiso 0.2 1 calc R U P A 2
C29B C 0.912(4) 0.807(3) 0.8783(11) 0.042(5) Uiso 0.2 1 d D U P A 2
H29B H 0.940467 0.841535 0.927827 0.050 Uiso 0.2 1 calc R U P A 2
N30B N 0.663(4) 0.228(3) 0.8373(12) 0.061(9) Uiso 0.2 1 d D . P A 2
N31B N 0.674(3) 0.251(3) 0.7620(13) 0.040(6) Uiso 0.2 1 d D . P A 2
C32B C 0.615(4) 0.136(3) 0.7239(11) 0.049(8) Uiso 0.2 1 d D . P A 2
H32B H 0.613169 0.121422 0.671527 0.059 Uiso 0.2 1 calc R U P A 2
C33B C 0.557(4) 0.039(3) 0.7729(15) 0.058(8) Uiso 0.2 1 d D . P A 2
C34B C 0.595(3) 0.098(3) 0.8427(14) 0.054(7) Uiso 0.2 1 d D . P A 2
H34B H 0.577149 0.053015 0.888209 0.065 Uiso 0.2 1 calc R U P A 2
C35B C 0.473(3) -0.096(3) 0.7408(17) 0.071(7) Uiso 0.2 1 d D . P A 2
H35D H 0.456059 -0.162101 0.781568 0.107 Uiso 0.2 1 calc R U P A 2
H35E H 0.531689 -0.146009 0.706575 0.107 Uiso 0.2 1 calc R U P A 2
H35F H 0.376810 -0.066004 0.713412 0.107 Uiso 0.2 1 calc R U P A 2
Cl3A Cl 0.2406(9) 0.3991(9) 0.4521(5) 0.0579(13) Uani 0.5 1 d D U P B 1
O37A O 0.2960(9) 0.3522(8) 0.5269(4) 0.0535(18) Uiso 0.5 1 d D . P B 1
O38A O 0.2024(15) 0.5527(13) 0.4433(7) 0.094(4) Uiso 0.5 1 d D . P B 1
O39A O 0.1007(9) 0.3276(11) 0.4259(5) 0.075(2) Uiso 0.5 1 d D . P B 1
O40A O 0.3547(11) 0.3591(10) 0.4040(5) 0.055(3) Uiso 0.5 1 d D . P B 1
Cl3B Cl 0.2170(12) 0.4303(12) 0.4380(5) 0.081(2) Uani 0.5 1 d D U P C 2
O37B O 0.2368(11) 0.3753(10) 0.5140(5) 0.067(2) Uiso 0.5 1 d D . P C 2
O38B O 0.2558(11) 0.5818(9) 0.4498(5) 0.064(2) Uiso 0.5 1 d D . P C 2
O39B O 0.0723(11) 0.4026(15) 0.4048(6) 0.103(3) Uiso 0.5 1 d D . P C 2
O40B O 0.3193(11) 0.3638(11) 0.3941(6) 0.063(3) Uiso 0.5 1 d D . P C 2
Cl4A Cl 0.3194(5) 0.3690(7) 0.9580(2) 0.0537(10) Uani 0.5 1 d D . P D 1
O42A O 0.3837(9) 0.3366(10) 1.0309(4) 0.0605(19) Uiso 0.5 1 d D . P D 1
O43A O 0.3371(7) 0.2440(8) 0.9082(4) 0.0445(15) Uiso 0.5 1 d D . P D 1
O44A O 0.3806(9) 0.5018(9) 0.9293(5) 0.0642(18) Uiso 0.5 1 d D . P D 1
O45A O 0.1582(8) 0.3972(9) 0.9567(4) 0.0562(17) Uiso 0.5 1 d D . P D 1
Cl4B Cl 0.2693(5) 0.3873(6) 0.9392(3) 0.0586(10) Uani 0.5 1 d D . P E 2
O42B O 0.3412(10) 0.3907(11) 1.0143(5) 0.072(2) Uiso 0.5 1 d D . P E 2
O43B O 0.3448(10) 0.2953(11) 0.8932(5) 0.066(2) Uiso 0.5 1 d D . P E 2
O44B O 0.2709(14) 0.5304(13) 0.9067(7) 0.111(4) Uiso 0.5 1 d D . P E 2
O45B O 0.1192(9) 0.3341(11) 0.9414(5) 0.070(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 80.9(3) . . ?
N2A Fe1A N14A 77.8(3) . . ?
N2A Fe1A N31A 90.3(3) . . ?
N9A Fe1A N14A 158.1(3) . . ?
N9A Fe1A N31A 83.6(4) . . ?
N14A Fe1A N31A 91.5(4) . . ?
N19A Fe1A N2A 166.5(4) . . ?
N19A Fe1A N9A 97.8(3) . . ?
N19A Fe1A N14A 101.7(3) . . ?
N19A Fe1A N31A 76.2(3) . . ?
N26A Fe1A N2A 105.4(3) . . ?
N26A Fe1A N9A 91.7(4) . . ?
N26A Fe1A N14A 98.7(4) . . ?
N26A Fe1A N19A 88.1(3) . . ?
N26A Fe1A N31A 162.7(3) . . ?
N19A Fe1B N31A 75.3(3) . . ?
N26A Fe1B N19A 76.1(3) . . ?
N26A Fe1B N31A 147.9(4) . . ?
N2B Fe1B N9B 84.6(6) . . ?
N2B Fe1B N14B 77.2(5) . . ?
N9B Fe1B N14B 161.5(6) . . ?
N2A Fe1C N9A 82.5(4) . . ?
N2A Fe1C N14A 80.1(4) . . ?
N9A Fe1C N14A 159.0(4) . . ?
N19B Fe1C N26B 66.1(7) . . ?
N31B Fe1C N19B 88.3(10) . . ?
N31B Fe1C N26B 154.4(11) . . ?
Fe1C N2A Fe1A 10.7(2) . . ?
C3A N2A Fe1A 118.3(5) . . ?
C3A N2A Fe1C 119.1(5) . . ?
C3A N2A C7A 118.8(6) . . ?
C7A N2A Fe1A 122.6(6) . . ?
C7A N2A Fe1C 121.8(6) . . ?
N2A C3A C4A 124.4(7) . . ?
N2A C3A N8A 110.6(7) . . ?
C4A C3A N8A 125.0(9) . . ?
C3A C4A H4A 122.9 . . ?
C3A C4A C5A 114.1(9) . . ?
C5A C4A H4A 122.9 . . ?
C4A C5A H5A 118.4 . . ?
C4A C5A C6A 123.2(9) . . ?
C6A C5A H5A 118.4 . . ?
C5A C6A H6A 122.1 . . ?
C7A C6A C5A 115.9(7) . . ?
C7A C6A H6A 122.1 . . ?
N2A C7A C6A 123.5(8) . . ?
N2A C7A N13A 108.7(7) . . ?
C6A C7A N13A 127.8(7) . . ?
N9A N8A C3A 118.2(7) . . ?
C12A N8A C3A 133.7(7) . . ?
C12A N8A N9A 108.0(5) . . ?
Fe1A N9A Fe1C 10.56(19) . . ?
N8A N9A Fe1A 111.1(4) . . ?
N8A N9A Fe1C 109.0(5) . . ?
C10A N9A Fe1A 140.1(5) . . ?
C10A N9A Fe1C 143.1(5) . . ?
C10A N9A N8A 107.8(5) . . ?
N9A C10A H10A 125.5 . . ?
N9A C10A C11A 108.9(6) . . ?
C11A C10A H10A 125.5 . . ?
C10A C11A C18A 124.4(8) . . ?
C12A C11A C10A 105.2(8) . . ?
C12A C11A C18A 130.4(8) . . ?
N8A C12A H12A 125.0 . . ?
C11A C12A N8A 110.1(7) . . ?
C11A C12A H12A 125.0 . . ?
N14A N13A C7A 119.9(6) . . ?
C17A N13A C7A 132.0(6) . . ?
C17A N13A N14A 107.9(6) . . ?
Fe1C N14A Fe1A 10.10(19) . . ?
N13A N14A Fe1A 110.8(5) . . ?
N13A N14A Fe1C 107.9(5) . . ?
C15A N14A Fe1A 140.0(5) . . ?
C15A N14A Fe1C 142.9(5) . . ?
C15A N14A N13A 108.9(5) . . ?
N14A C15A H15A 126.3 . . ?
N14A C15A C16A 107.4(7) . . ?
C16A C15A H15A 126.3 . . ?
C15A C16A H16A 125.8 . . ?
C17A C16A C15A 108.4(8) . . ?
C17A C16A H16A 125.8 . . ?
N13A C17A H17A 126.3 . . ?
C16A C17A N13A 107.4(7) . . ?
C16A C17A H17A 126.3 . . ?
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 15.00(16) . . ?
C20A N19A Fe1A 112.8(4) . . ?
C20A N19A Fe1B 118.8(4) . . ?
C24A N19A Fe1A 127.0(5) . . ?
C24A N19A Fe1B 120.1(5) . . ?
C24A N19A C20A 120.0(6) . . ?
N19A C20A C21A 123.5(7) . . ?
N19A C20A N25A 111.0(5) . . ?
C21A C20A N25A 125.5(8) . . ?
C20A C21A H21A 122.5 . . ?
C20A C21A C22A 115.0(7) . . ?
C22A C21A H21A 122.5 . . ?
C21A C22A H22A 118.8 . . ?
C23A C22A C21A 122.4(6) . . ?
C23A C22A H22A 118.8 . . ?
C22A C23A H23A 121.5 . . ?
C24A C23A C22A 117.0(6) . . ?
C24A C23A H23A 121.5 . . ?
N19A C24A C23A 122.1(7) . . ?
N19A C24A N30A 110.6(5) . . ?
C23A C24A N30A 127.3(7) . . ?
N26A N25A C20A 117.4(5) . . ?
C29A N25A C20A 132.6(6) . . ?
C29A N25A N26A 109.9(5) . . ?
Fe1A N26A Fe1B 14.8(2) . . ?
N25A N26A Fe1A 110.1(4) . . ?
N25A N26A Fe1B 114.9(4) . . ?
C27A N26A Fe1A 142.9(4) . . ?
C27A N26A Fe1B 137.3(5) . . ?
C27A N26A N25A 106.7(5) . . ?
N26A C27A H27A 125.3 . . ?
N26A C27A C28A 109.4(6) . . ?
C28A C27A H27A 125.3 . . ?
C27A C28A C35A 125.0(7) . . ?
C29A C28A C27A 105.5(7) . . ?
C29A C28A C35A 129.4(7) . . ?
N25A C29A C28A 108.4(6) . . ?
N25A C29A H29A 125.8 . . ?
C28A C29A H29A 125.8 . . ?
N31A N30A C24A 118.2(5) . . ?
C34A N30A C24A 133.5(5) . . ?
C34A N30A N31A 108.2(5) . . ?
Fe1B N31A Fe1A 14.30(17) . . ?
N30A N31A Fe1A 107.8(5) . . ?
N30A N31A Fe1B 113.4(5) . . ?
C32A N31A Fe1A 144.6(5) . . ?
C32A N31A Fe1B 138.5(5) . . ?
C32A N31A N30A 107.2(5) . . ?
N31A C32A H32A 125.0 . . ?
N31A C32A C33A 110.0(7) . . ?
C33A C32A H32A 125.0 . . ?
C32A C33A H33A 127.2 . . ?
C34A C33A C32A 105.6(7) . . ?
C34A C33A H33A 127.2 . . ?
N30A C34A C33A 109.0(6) . . ?
N30A C34A H34A 125.5 . . ?
C33A C34A H34A 125.5 . . ?
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 117.0(10) . . ?
C7B N2B Fe1B 124.3(11) . . ?
C7B N2B C3B 118.1(14) . . ?
N2B C3B C4B 125.1(16) . . ?
N2B C3B N8B 111.6(12) . . ?
N8B C3B C4B 123.3(15) . . ?
C3B C4B H4B 123.0 . . ?
C5B C4B C3B 114.1(16) . . ?
C5B C4B H4B 123.0 . . ?
C4B C5B H5B 116.9 . . ?
C4B C5B C6B 126.3(17) . . ?
C6B C5B H5B 116.9 . . ?
C5B C6B H6B 125.1 . . ?
C7B C6B C5B 109.9(16) . . ?
C7B C6B H6B 125.1 . . ?
N2B C7B C6B 126.3(16) . . ?
N13B C7B N2B 111.0(12) . . ?
N13B C7B C6B 122.6(14) . . ?
C3B N8B N9B 118.2(11) . . ?
C12B N8B C3B 135.0(12) . . ?
C12B N8B N9B 106.8(7) . . ?
N8B N9B Fe1B 108.5(9) . . ?
C10B N9B Fe1B 142.9(11) . . ?
C10B N9B N8B 108.4(7) . . ?
N9B C10B H10B 125.3 . . ?
N9B C10B C11B 109.3(10) . . ?
C11B C10B H10B 125.3 . . ?
C10B C11B H11B 127.7 . . ?
C12B C11B C10B 104.7(11) . . ?
C12B C11B H11B 127.7 . . ?
N8B C12B H12B 124.6 . . ?
C11B C12B N8B 110.7(9) . . ?
C11B C12B H12B 124.6 . . ?
C7B N13B N14B 118.1(10) . . ?
C7B N13B C17B 134.1(11) . . ?
C17B N13B N14B 107.8(7) . . ?
N13B N14B Fe1B 108.7(7) . . ?
C15B N14B Fe1B 142.4(8) . . ?
C15B N14B N13B 108.8(7) . . ?
N14B C15B H15B 126.5 . . ?
N14B C15B C16B 107.0(9) . . ?
C16B C15B H15B 126.5 . . ?
C15B C16B C18B 128.1(13) . . ?
C17B C16B C15B 107.9(11) . . ?
C17B C16B C18B 124.0(12) . . ?
N13B C17B H17B 125.7 . . ?
C16B C17B N13B 108.5(9) . . ?
C16B C17B H17B 125.7 . . ?
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 135.5(15) . . ?
C24B N19B Fe1C 107.8(15) . . ?
C24B N19B C20B 116(2) . . ?
N19B C20B C21B 128(2) . . ?
N19B C20B N25B 109.6(18) . . ?
C21B C20B N25B 123(2) . . ?
C20B C21B H21B 123.3 . . ?
C20B C21B C22B 113(2) . . ?
C22B C21B H21B 123.3 . . ?
C21B C22B H22B 119.2 . . ?
C21B C22B C23B 122(3) . . ?
C23B C22B H22B 119.2 . . ?
C22B C23B H23B 121.2 . . ?
C24B C23B C22B 118(3) . . ?
C24B C23B H23B 121.2 . . ?
N19B C24B C23B 123(2) . . ?
N19B C24B N30B 108.8(18) . . ?
C23B C24B N30B 128(2) . . ?
N26B N25B C20B 120.3(19) . . ?
C29B N25B C20B 133(2) . . ?
C29B N25B N26B 106.8(7) . . ?
N25B N26B Fe1C 108.2(13) . . ?
C27B N26B Fe1C 143.4(14) . . ?
C27B N26B N25B 107.8(7) . . ?
N26B C27B H27B 125.1 . . ?
N26B C27B C28B 109.8(10) . . ?
C28B C27B H27B 125.1 . . ?
C27B C28B H28B 127.6 . . ?
C29B C28B C27B 104.8(11) . . ?
C29B C28B H28B 127.6 . . ?
N25B C29B C28B 110.4(10) . . ?
N25B C29B H29B 124.8 . . ?
C28B C29B H29B 124.8 . . ?
C24B N30B N31B 122(2) . . ?
C34B N30B C24B 131(2) . . ?
C34B N30B N31B 107.2(8) . . ?
N30B N31B Fe1C 112.9(17) . . ?
C32B N31B Fe1C 138.6(17) . . ?
C32B N31B N30B 108.2(7) . . ?
N31B C32B H32B 125.4 . . ?
N31B C32B C33B 109.2(10) . . ?
C33B C32B H32B 125.4 . . ?
C32B C33B C35B 119(2) . . ?
C34B C33B C32B 105.3(11) . . ?
C34B C33B C35B 136(2) . . ?
N30B C34B C33B 110.0(10) . . ?
N30B C34B H34B 125.0 . . ?
C33B C34B H34B 125.0 . . ?
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 O38A 116.0(8) . . ?
O37A Cl3A O39A 110.7(7) . . ?
O37A Cl3A O40A 106.9(7) . . ?
O38A Cl3A O39A 102.4(9) . . ?
O38A Cl3A O40A 110.5(8) . . ?
O39A Cl3A O40A 110.3(8) . . ?
O38B Cl3B O37B 101.3(8) . . ?
O39B Cl3B O37B 109.7(9) . . ?
O39B Cl3B O38B 115.9(9) . . ?
O39B Cl3B O40B 109.1(10) . . ?
O40B Cl3B O37B 111.6(8) . . ?
O40B Cl3B O38B 109.1(9) . . ?
O42A Cl4A O43A 110.1(6) . . ?
O42A Cl4A O44A 112.3(6) . . ?
O42A Cl4A O45A 110.0(5) . . ?
O43A Cl4A O45A 108.1(5) . . ?
O44A Cl4A O43A 110.5(5) . . ?
O44A Cl4A O45A 105.7(5) . . ?
O42B Cl4B O44B 110.0(7) . . ?
O42B Cl4B O45B 107.1(6) . . ?
O43B Cl4B O42B 112.0(6) . . ?
O43B Cl4B O44B 105.6(7) . . ?
O43B Cl4B O45B 110.2(7) . . ?
O44B Cl4B O45B 112.1(7) . . ?
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 1.926(6) . ?
Fe1A N9A 1.946(9) . ?
Fe1A N14A 2.048(9) . ?
Fe1A N19A 1.847(7) . ?
Fe1A N26A 1.762(7) . ?
Fe1A N31A 2.201(8) . ?
Fe1B N19A 2.053(7) . ?
Fe1B N26A 2.019(8) . ?
Fe1B N31A 2.059(8) . ?
Fe1B N2B 1.821(13) . ?
Fe1B N9B 1.908(13) . ?
Fe1B N14B 2.076(12) . ?
Fe1C N2A 1.847(8) . ?
Fe1C N9A 1.959(11) . ?
Fe1C N14A 2.029(10) . ?
Fe1C N19B 2.05(2) . ?
Fe1C N26B 2.55(2) . ?
Fe1C N31B 1.59(2) . ?
N2A C3A 1.325(10) . ?
N2A C7A 1.343(8) . ?
C3A C4A 1.390(11) . ?
C3A N8A 1.394(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.401(13) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.358(11) . ?
C7A N13A 1.380(11) . ?
N8A N9A 1.377(7) . ?
N8A C12A 1.356(9) . ?
N9A C10A 1.337(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.423(10) . ?
C11A C12A 1.353(10) . ?
C11A C18A 1.525(11) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.375(7) . ?
N13A C17A 1.371(9) . ?
N14A C15A 1.327(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.398(9) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.347(11) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N19A C20A 1.337(9) . ?
N19A C24A 1.332(8) . ?
C20A C21A 1.374(7) . ?
C20A N25A 1.395(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.399(9) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.392(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.366(7) . ?
C24A N30A 1.389(9) . ?
N25A N26A 1.382(6) . ?
N25A C29A 1.339(9) . ?
N26A C27A 1.336(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.414(8) . ?
C28A C29A 1.375(9) . ?
C28A C35A 1.504(11) . ?
C29A H29A 0.9500 . ?
N30A N31A 1.388(7) . ?
N30A C34A 1.347(9) . ?
N31A C32A 1.318(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.399(8) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.363(9) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
N2B C3B 1.333(11) . ?
N2B C7B 1.329(11) . ?
C3B C4B 1.41(2) . ?
C3B N8B 1.37(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.36(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.47(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.43(2) . ?
C7B N13B 1.309(18) . ?
N8B N9B 1.382(10) . ?
N8B C12B 1.358(11) . ?
N9B C10B 1.323(12) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.418(12) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.352(13) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.388(10) . ?
N13B C17B 1.350(11) . ?
N14B C15B 1.325(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.412(11) . ?
C16B C17B 1.343(13) . ?
C16B C18B 1.507(13) . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
N19B C20B 1.332(13) . ?
N19B C24B 1.328(13) . ?
C20B C21B 1.371(12) . ?
C20B N25B 1.394(13) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.389(13) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.392(13) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.369(12) . ?
C24B N30B 1.389(13) . ?
N25B N26B 1.393(11) . ?
N25B C29B 1.346(12) . ?
N26B C27B 1.324(12) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.401(12) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.365(13) . ?
C29B H29B 0.9500 . ?
N30B N31B 1.390(11) . ?
N30B C34B 1.343(12) . ?
N31B C32B 1.325(12) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.401(12) . ?
C33B C34B 1.368(13) . ?
C33B C35B 1.522(15) . ?
C34B H34B 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
Cl3A O37A 1.440(10) . ?
Cl3A O38A 1.447(13) . ?
Cl3A O39A 1.448(12) . ?
Cl3A O40A 1.479(11) . ?
Cl3B O37B 1.447(11) . ?
Cl3B O38B 1.435(14) . ?
Cl3B O39B 1.391(13) . ?
Cl3B O40B 1.430(13) . ?
Cl4A O42A 1.396(8) . ?
Cl4A O43A 1.473(8) . ?
Cl4A O44A 1.456(9) . ?
Cl4A O45A 1.480(7) . ?
Cl4B O42B 1.423(9) . ?
Cl4B O43B 1.417(10) . ?
Cl4B O44B 1.432(12) . ?
Cl4B O45B 1.449(10) . ?
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 175.1(6) . . . . ?
Fe1A N2A C3A N8A -5.0(9) . . . . ?
Fe1A N2A C7A C6A -175.5(6) . . . . ?
Fe1A N2A C7A N13A 4.6(9) . . . . ?
Fe1A N9A C10A C11A 168.3(9) . . . . ?
Fe1A N14A C15A C16A -173.4(9) . . . . ?
Fe1A N19A C20A C21A -177.0(6) . . . . ?
Fe1A N19A C20A N25A 3.7(9) . . . . ?
Fe1A N19A C24A C23A 175.5(5) . . . . ?
Fe1A N19A C24A N30A -4.6(9) . . . . ?
Fe1A N26A C27A C28A -171.8(9) . . . . ?
Fe1A N31A C32A C33A 171.2(10) . . . . ?
Fe1B N19A C20A C21A 167.7(6) . . . . ?
Fe1B N19A C20A N25A -11.6(9) . . . . ?
Fe1B N19A C24A C23A -168.5(5) . . . . ?
Fe1B N19A C24A N30A 11.3(8) . . . . ?
Fe1B N26A C27A C28A 166.8(7) . . . . ?
Fe1B N31A C32A C33A -167.9(9) . . . . ?
Fe1B N2B C3B C4B -178.5(12) . . . . ?
Fe1B N2B C3B N8B 4.5(18) . . . . ?
Fe1B N2B C7B C6B 176.8(13) . . . . ?
Fe1B N2B C7B N13B -8(2) . . . . ?
Fe1B N9B C10B C11B -177(2) . . . . ?
Fe1B N14B C15B C16B 174.3(14) . . . . ?
Fe1C N2A C3A C4A -172.8(6) . . . . ?
Fe1C N2A C3A N8A 7.1(9) . . . . ?
Fe1C N2A C7A C6A 171.9(6) . . . . ?
Fe1C N2A C7A N13A -8.0(9) . . . . ?
Fe1C N9A C10A C11A -175.4(10) . . . . ?
Fe1C N14A C15A C16A 171.1(9) . . . . ?
Fe1C N19B C20B C21B -174(2) . . . . ?
Fe1C N19B C20B N25B 7(5) . . . . ?
Fe1C N19B C24B C23B 179(2) . . . . ?
Fe1C N19B C24B N30B -5(3) . . . . ?
Fe1C N26B C27B C28B 173(3) . . . . ?
Fe1C N31B C32B C33B -169(3) . . . . ?
N2A Fe1A N19A Fe1B -64.6(14) . . . . ?
N2A Fe1A N19A C20A 178.5(15) . . . . ?
N2A Fe1A N19A C24A 2(2) . . . . ?
N2A Fe1A N26A Fe1B 74.2(6) . . . . ?
N2A Fe1A N26A N25A -173.9(6) . . . . ?
N2A Fe1A N26A C27A -2.0(14) . . . . ?
N2A C3A C4A C5A -1.9(12) . . . . ?
N2A C3A N8A N9A -2.6(10) . . . . ?
N2A C3A N8A C12A 178.4(9) . . . . ?
N2A C7A N13A N14A -2.8(10) . . . . ?
N2A C7A N13A C17A -178.0(9) . . . . ?
C3A N2A C7A C6A -1.9(12) . . . . ?
C3A N2A C7A N13A 178.2(7) . . . . ?
C3A C4A C5A C6A 3.5(11) . . . . ?
C3A N8A N9A Fe1A 8.5(9) . . . . ?
C3A N8A N9A Fe1C -2.5(9) . . . . ?
C3A N8A N9A C10A 179.4(9) . . . . ?
C3A N8A C12A C11A 179.7(10) . . . . ?
C4A C3A N8A N9A 177.3(8) . . . . ?
C4A C3A N8A C12A -1.7(15) . . . . ?
C4A C5A C6A C7A -4.2(11) . . . . ?
C5A C6A C7A N2A 3.3(11) . . . . ?
C5A C6A C7A N13A -176.9(8) . . . . ?
C6A C7A N13A N14A 177.4(8) . . . . ?
C6A C7A N13A C17A 2.2(15) . . . . ?
C7A N2A C3A C4A 1.2(12) . . . . ?
C7A N2A C3A N8A -178.9(7) . . . . ?
C7A N13A N14A Fe1A 0.1(10) . . . . ?
C7A N13A N14A Fe1C 10.4(9) . . . . ?
C7A N13A N14A C15A -174.6(8) . . . . ?
C7A N13A C17A C16A 174.0(9) . . . . ?
N8A C3A C4A C5A 178.2(8) . . . . ?
N8A N9A C10A C11A 1.6(13) . . . . ?
N9A Fe1A N19A Fe1B 18.9(9) . . . . ?
N9A Fe1A N19A C20A -98.0(6) . . . . ?
N9A Fe1A N19A C24A 85.9(7) . . . . ?
N9A Fe1A N26A Fe1B -6.8(5) . . . . ?
N9A Fe1A N26A N25A 105.1(6) . . . . ?
N9A Fe1A N26A C27A -83.0(13) . . . . ?
N9A Fe1C N2A Fe1A 81.6(19) . . . . ?
N9A Fe1C N2A C3A -7.0(7) . . . . ?
N9A Fe1C N2A C7A 179.2(7) . . . . ?
N9A N8A C12A C11A 0.6(11) . . . . ?
N9A C10A C11A C12A -1.3(14) . . . . ?
N9A C10A C11A C18A 176.5(11) . . . . ?
C10A C11A C12A N8A 0.4(13) . . . . ?
C12A N8A N9A Fe1A -172.3(6) . . . . ?
C12A N8A N9A Fe1C 176.7(6) . . . . ?
C12A N8A N9A C10A -1.4(11) . . . . ?
N13A N14A C15A C16A -1.0(13) . . . . ?
N14A Fe1A N19A Fe1B -151.1(11) . . . . ?
N14A Fe1A N19A C20A 92.0(6) . . . . ?
N14A Fe1A N19A C24A -84.1(7) . . . . ?
N14A Fe1A N26A Fe1B 153.9(7) . . . . ?
N14A Fe1A N26A N25A -94.2(6) . . . . ?
N14A Fe1A N26A C27A 77.7(13) . . . . ?
N14A Fe1C N2A Fe1A -86.7(19) . . . . ?
N14A Fe1C N2A C3A -175.2(7) . . . . ?
N14A Fe1C N2A C7A 11.0(7) . . . . ?
N14A N13A C17A C16A -1.6(11) . . . . ?
N14A C15A C16A C17A 0.0(14) . . . . ?
C15A C16A C17A N13A 1.0(13) . . . . ?
C17A N13A N14A Fe1A 176.4(6) . . . . ?
C17A N13A N14A Fe1C -173.3(6) . . . . ?
C17A N13A N14A C15A 1.6(11) . . . . ?
C18A C11A C12A N8A -177.2(12) . . . . ?
N19A Fe1A N26A Fe1B -104.6(7) . . . . ?
N19A Fe1A N26A N25A 7.3(6) . . . . ?
N19A Fe1A N26A C27A 179.2(13) . . . . ?
N19A C20A C21A C22A 0.5(11) . . . . ?
N19A C20A N25A N26A 2.3(10) . . . . ?
N19A C20A N25A C29A 178.0(9) . . . . ?
N19A C24A N30A N31A 1.0(9) . . . . ?
N19A C24A N30A C34A 177.1(8) . . . . ?
C20A N19A C24A C23A -0.4(10) . . . . ?
C20A N19A C24A N30A 179.5(6) . . . . ?
C20A C21A C22A C23A 0.5(10) . . . . ?
C20A N25A N26A Fe1A -7.3(9) . . . . ?
C20A N25A N26A Fe1B 7.8(10) . . . . ?
C20A N25A N26A C27A 177.8(8) . . . . ?
C20A N25A C29A C28A -178.1(9) . . . . ?
C21A C20A N25A N26A -177.0(7) . . . . ?
C21A C20A N25A C29A -1.3(15) . . . . ?
C21A C22A C23A C24A -1.3(10) . . . . ?
C22A C23A C24A N19A 1.3(9) . . . . ?
C22A C23A C24A N30A -178.6(6) . . . . ?
C23A C24A N30A N31A -179.2(7) . . . . ?
C23A C24A N30A C34A -3.0(12) . . . . ?
C24A N19A C20A C21A -0.6(11) . . . . ?
C24A N19A C20A N25A -179.9(6) . . . . ?
C24A N30A N31A Fe1A 2.0(9) . . . . ?
C24A N30A N31A Fe1B -12.1(9) . . . . ?
C24A N30A N31A C32A 176.7(8) . . . . ?
C24A N30A C34A C33A -175.7(8) . . . . ?
N25A C20A C21A C22A 179.7(7) . . . . ?
N25A N26A C27A C28A 0.3(11) . . . . ?
N26A Fe1A N19A Fe1B 110.4(11) . . . . ?
N26A Fe1A N19A C20A -6.5(6) . . . . ?
N26A Fe1A N19A C24A 177.4(7) . . . . ?
N26A N25A C29A C28A -2.1(11) . . . . ?
N26A C27A C28A C29A -1.5(12) . . . . ?
N26A C27A C28A C35A -177.8(9) . . . . ?
C27A C28A C29A N25A 2.2(11) . . . . ?
C29A N25A N26A Fe1A 176.0(7) . . . . ?
C29A N25A N26A Fe1B -168.8(7) . . . . ?
C29A N25A N26A C27A 1.1(11) . . . . ?
N30A N31A C32A C33A -0.2(13) . . . . ?
N31A Fe1A N19A Fe1B -62.5(9) . . . . ?
N31A Fe1A N19A C20A -179.3(6) . . . . ?
N31A Fe1A N19A C24A 4.5(7) . . . . ?
N31A Fe1A N26A Fe1B -80.6(16) . . . . ?
N31A Fe1A N26A N25A 31.3(18) . . . . ?
N31A Fe1A N26A C27A -156.8(14) . . . . ?
N31A N30A C34A C33A 0.7(9) . . . . ?
N31A C32A C33A C34A 0.6(13) . . . . ?
C32A C33A C34A N30A -0.8(10) . . . . ?
C34A N30A N31A Fe1A -175.1(5) . . . . ?
C34A N30A N31A Fe1B 170.8(6) . . . . ?
C34A N30A N31A C32A -0.3(11) . . . . ?
C35A C28A C29A N25A 178.3(9) . . . . ?
N2B C3B C4B C5B 5(2) . . . . ?
N2B C3B N8B N9B -2(2) . . . . ?
N2B C3B N8B C12B 177.9(17) . . . . ?
N2B C7B N13B N14B 1(2) . . . . ?
N2B C7B N13B C17B -178.5(15) . . . . ?
C3B N2B C7B C6B 6(2) . . . . ?
C3B N2B C7B N13B -178.7(14) . . . . ?
C3B C4B C5B C6B -1(2) . . . . ?
C3B N8B N9B Fe1B -1.3(19) . . . . ?
C3B N8B N9B C10B -177(2) . . . . ?
C3B N8B C12B C11B 179.2(19) . . . . ?
C4B C3B N8B N9B -178.9(15) . . . . ?
C4B C3B N8B C12B 1(3) . . . . ?
C4B C5B C6B C7B 0(2) . . . . ?
C5B C6B C7B N2B -3(2) . . . . ?
C5B C6B C7B N13B -177.6(15) . . . . ?
C6B C7B N13B N14B 176.9(14) . . . . ?
C6B C7B N13B C17B -3(3) . . . . ?
C7B N2B C3B C4B -7(2) . . . . ?
C7B N2B C3B N8B 176.1(14) . . . . ?
C7B N13B N14B Fe1B 4.1(16) . . . . ?
C7B N13B N14B C15B -178.2(15) . . . . ?
C7B N13B C17B C16B 179.3(18) . . . . ?
N8B C3B C4B C5B -178.7(15) . . . . ?
N8B N9B C10B C11B -4(3) . . . . ?
N9B Fe1B N2B C3B -4.3(13) . . . . ?
N9B Fe1B N2B C7B -175.3(15) . . . . ?
N9B N8B C12B C11B -1(2) . . . . ?
N9B C10B C11B C12B 3(3) . . . . ?
C10B C11B C12B N8B -1(3) . . . . ?
C12B N8B N9B Fe1B 178.9(12) . . . . ?
C12B N8B N9B C10B 3(2) . . . . ?
N13B N14B C15B C16B -2.0(19) . . . . ?
N14B Fe1B N2B C3B 178.9(13) . . . . ?
N14B Fe1B N2B C7B 7.9(13) . . . . ?
N14B N13B C17B C16B -0.5(18) . . . . ?
N14B C15B C16B C17B 2(2) . . . . ?
N14B C15B C16B C18B 179.9(17) . . . . ?
C15B C16B C17B N13B -1(2) . . . . ?
C17B N13B N14B Fe1B -176.1(10) . . . . ?
C17B N13B N14B C15B 1.6(18) . . . . ?
C18B C16B C17B N13B -179.0(15) . . . . ?
N19B Fe1C N31B N30B 1(3) . . . . ?
N19B Fe1C N31B C32B 174(4) . . . . ?
N19B C20B C21B C22B 1(5) . . . . ?
N19B C20B N25B N26B -4(4) . . . . ?
N19B C20B N25B C29B 177(4) . . . . ?
N19B C24B N30B N31B 7(5) . . . . ?
N19B C24B N30B C34B -173(4) . . . . ?
C20B N19B C24B C23B 5(4) . . . . ?
C20B N19B C24B N30B -178(3) . . . . ?
C20B C21B C22B C23B -3(4) . . . . ?
C20B N25B N26B Fe1C 1(4) . . . . ?
C20B N25B N26B C27B 174(3) . . . . ?
C20B N25B C29B C28B -174(3) . . . . ?
C21B C20B N25B N26B 177(3) . . . . ?
C21B C20B N25B C29B -2(6) . . . . ?
C21B C22B C23B C24B 5(5) . . . . ?
C22B C23B C24B N19B -6(5) . . . . ?
C22B C23B C24B N30B 178(4) . . . . ?
C23B C24B N30B N31B -177(3) . . . . ?
C23B C24B N30B C34B 4(7) . . . . ?
C24B N19B C20B C21B -3(5) . . . . ?
C24B N19B C20B N25B 178(3) . . . . ?
C24B N30B N31B Fe1C -5(5) . . . . ?
C24B N30B N31B C32B -180(4) . . . . ?
C24B N30B C34B C33B 176(4) . . . . ?
N25B C20B C21B C22B -180(3) . . . . ?
N25B N26B C27B C28B 4(4) . . . . ?
N26B Fe1C N31B N30B 3(5) . . . . ?
N26B Fe1C N31B C32B 175(3) . . . . ?
N26B N25B C29B C28B 7(4) . . . . ?
N26B C27B C28B C29B 0(5) . . . . ?
C27B C28B C29B N25B -4(4) . . . . ?
C29B N25B N26B Fe1C -180(2) . . . . ?
C29B N25B N26B C27B -7(4) . . . . ?
N30B N31B C32B C33B 3(4) . . . . ?
N31B N30B C34B C33B -3(4) . . . . ?
N31B C32B C33B C34B -5(4) . . . . ?
N31B C32B C33B C35B 176(3) . . . . ?
C32B C33B C34B N30B 5(4) . . . . ?
C34B N30B N31B Fe1C 174(3) . . . . ?
C34B N30B N31B C32B 0(4) . . . . ?
C35B C33B C34B N30B -176(4) . . . . ?
