#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:51:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302694 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719406.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_7719406
loop_
_publ_author_name
'Kelly, Conor T.'
'Cuza, Emmelyne'
'Pasquetti, Eoin'
'Quinn, Niall'
'Griffin, Michael'
'Nockemann, Peter'
'Müller-Bunz, Helge'
'Bruno-Colmenarez, Julia'
'Felton, Solveig'
'Lada, Zoi G.'
'Morgan, Grace G.'
_publ_section_title
;
 Symmetric and asymmetric ligands for FeIII spin crossover -
 the influence of the C₂ axis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14522
_journal_page_last               14532
_journal_paper_doi               10.1039/d5dt01833a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H26 Fe N4 O4, Cl O4'
_chemical_formula_sum            'C21 H26 Cl Fe N4 O8'
_chemical_formula_weight         553.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.658(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0288(9)
_cell_length_b                   16.4741(16)
_cell_length_c                   15.5341(15)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.26
_cell_volume                     2309.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS v.2.10 (Bruker,2003) was used for absorption correction. 
 R(int) for selected reflections was 0.047 before and 0.016 after 
 correction. The Ratio of minimum to maximum transmission is 0.797220. 
 The λ/2 correction factor is 0.0015 
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0691P)²+0.6457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4892
_reflns_number_total             5720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01833a2.cif
_cod_data_source_block           1-11_mor381
_cod_depositor_comments
'Adding full bibliography for 7719387--7719420.cif.'
_cod_database_code               7719406
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2(H2B), N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C15(H15), C17(H17), C18(H18), C20(H20)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.62154(3) 0.22391(2) 0.05590(2) 0.03859(10) Uani 1 1 d . . . . .
O1 O 0.71727(17) 0.15476(8) -0.02521(8) 0.0516(3) Uani 1 1 d . . . . .
C1 C 0.7505(2) 0.07707(10) -0.02589(11) 0.0415(4) Uani 1 1 d . . . . .
C2 C 0.8493(2) 0.04793(12) -0.08645(13) 0.0472(4) Uani 1 1 d . . . . .
H2 H 0.889881 0.083370 -0.125981 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8868(2) -0.03357(13) -0.08759(14) 0.0514(5) Uani 1 1 d . . . . .
O2 O 0.9863(2) -0.06402(11) -0.14405(12) 0.0688(4) Uani 1 1 d . . . . .
H2A H 1.017196 -0.027124 -0.174072 0.103 Uiso 1 1 calc R U . . .
C4 C 0.8239(2) -0.08852(12) -0.03188(16) 0.0587(5) Uani 1 1 d . . . . .
H4 H 0.848043 -0.143334 -0.034416 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7264(2) -0.06115(12) 0.02660(15) 0.0536(5) Uani 1 1 d . . . . .
H5 H 0.683672 -0.098074 0.063760 0.064 Uiso 1 1 calc R U . . .
C6 C 0.68824(19) 0.02144(10) 0.03246(12) 0.0420(4) Uani 1 1 d . . . . .
C7 C 0.5890(2) 0.04504(11) 0.09802(12) 0.0447(4) Uani 1 1 d . . . . .
H7 H 0.547008 0.003609 0.129861 0.054 Uiso 1 1 calc R U . . .
N1 N 0.55224(17) 0.11812(9) 0.11713(9) 0.0427(3) Uani 1 1 d . . . . .
C8 C 0.4511(2) 0.12896(14) 0.18894(13) 0.0534(5) Uani 1 1 d . . . . .
H8A H 0.504285 0.121127 0.243455 0.064 Uiso 1 1 calc R U . . .
H8B H 0.371514 0.089473 0.184808 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3886(2) 0.21374(15) 0.18400(15) 0.0589(5) Uani 1 1 d . . . . .
H9A H 0.316148 0.217210 0.136827 0.071 Uiso 1 1 calc R U . . .
H9B H 0.339253 0.226390 0.236984 0.071 Uiso 1 1 calc R U . . .
N2 N 0.5093(2) 0.27312(10) 0.17045(11) 0.0507(4) Uani 1 1 d . . . . .
H2B H 0.460534 0.323337 0.151180 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5920(3) 0.29402(17) 0.25224(16) 0.0715(7) Uani 1 1 d . . . . .
H10A H 0.527424 0.284128 0.299953 0.086 Uiso 1 1 calc R U . . .
H10B H 0.613950 0.351651 0.251639 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7347(3) 0.24860(19) 0.26905(15) 0.0727(7) Uani 1 1 d . . . . .
H11A H 0.768102 0.259020 0.327917 0.087 Uiso 1 1 calc R U . . .
H11B H 0.714683 0.190911 0.264070 0.087 Uiso 1 1 calc R U . . .
C12 C 0.8571(3) 0.26946(17) 0.21066(17) 0.0702(6) Uani 1 1 d . . . . .
H12A H 0.863522 0.328066 0.206063 0.084 Uiso 1 1 calc R U . . .
H12B H 0.949803 0.250170 0.236257 0.084 Uiso 1 1 calc R U . . .
N3 N 0.83882(19) 0.23462(10) 0.12266(12) 0.0518(4) Uani 1 1 d . . . . .
H3 H 0.878948 0.179413 0.126213 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9305(2) 0.27831(14) 0.06027(18) 0.0616(6) Uani 1 1 d . . . . .
H13A H 0.945065 0.244606 0.010022 0.074 Uiso 1 1 calc R U . . .
H13B H 1.026905 0.290520 0.086324 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8532(2) 0.35593(14) 0.03398(17) 0.0596(5) Uani 1 1 d . . . . .
H14A H 0.857970 0.394643 0.081028 0.072 Uiso 1 1 calc R U . . .
H14B H 0.900945 0.379742 -0.015151 0.072 Uiso 1 1 calc R U . . .
N4 N 0.69784(18) 0.33640(9) 0.01148(10) 0.0452(3) Uani 1 1 d . . . . .
C15 C 0.6215(2) 0.38938(11) -0.03167(12) 0.0476(4) Uani 1 1 d . . . . .
H15 H 0.669193 0.437438 -0.045657 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4705(2) 0.38110(11) -0.06000(11) 0.0456(4) Uani 1 1 d . . . . .
C17 C 0.4022(3) 0.44697(13) -0.10340(14) 0.0586(5) Uani 1 1 d . . . . .
H17 H 0.456006 0.494451 -0.110977 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2594(3) 0.44313(14) -0.13464(14) 0.0641(6) Uani 1 1 d . . . . .
H18 H 0.215913 0.487669 -0.162120 0.077 Uiso 1 1 calc R U . . .
C19 C 0.1797(3) 0.37125(16) -0.12464(13) 0.0612(6) Uani 1 1 d . . . . .
O3 O 0.0379(2) 0.36242(15) -0.15479(14) 0.0893(6) Uani 1 1 d . . . . .
H3A H 0.005245 0.406678 -0.170285 0.134 Uiso 1 1 calc R U . . .
C20 C 0.2430(2) 0.30490(14) -0.08384(13) 0.0532(4) Uani 1 1 d . . . . .
H20 H 0.188805 0.257212 -0.078904 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3877(2) 0.30865(12) -0.04990(10) 0.0430(4) Uani 1 1 d . . . . .
O4 O 0.44355(16) 0.24450(9) -0.01079(9) 0.0509(3) Uani 1 1 d . . . . .
Cl Cl 0.20127(6) 0.05127(4) 0.69945(4) 0.06283(16) Uani 1 1 d . . . . .
O5A O 0.1596(14) 0.0554(7) 0.6118(5) 0.161(5) Uani 0.531(9) 1 d . . P A 1
O6A O 0.2061(9) -0.0381(4) 0.7093(6) 0.117(2) Uani 0.531(9) 1 d . . P A 1
O7A O 0.1084(11) 0.0799(4) 0.7562(5) 0.137(4) Uani 0.531(9) 1 d . . P A 1
O8A O 0.3454(7) 0.0706(4) 0.7196(6) 0.146(4) Uani 0.531(9) 1 d . . P A 1
O5B O 0.2345(12) 0.0911(6) 0.6259(5) 0.132(4) Uani 0.469(9) 1 d . . P A 2
O6B O 0.2855(9) -0.0139(7) 0.7199(5) 0.122(4) Uani 0.469(9) 1 d . . P A 2
O7B O 0.0493(5) 0.0376(5) 0.7108(7) 0.119(3) Uani 0.469(9) 1 d . . P A 2
O8B O 0.2216(13) 0.1191(5) 0.7608(5) 0.157(4) Uani 0.469(9) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe N1 87.15(6) . . ?
O1 Fe N2 164.48(6) . . ?
O1 Fe N3 86.83(7) . . ?
O1 Fe N4 98.60(6) . . ?
N1 Fe N2 77.92(6) . . ?
N1 Fe N3 97.30(6) . . ?
N1 Fe N4 172.10(6) . . ?
N3 Fe N2 90.82(7) . . ?
N4 Fe N2 95.88(6) . . ?
N4 Fe N3 77.74(6) . . ?
O4 Fe O1 97.84(7) . . ?
O4 Fe N1 97.82(6) . . ?
O4 Fe N2 88.49(7) . . ?
O4 Fe N3 164.37(6) . . ?
O4 Fe N4 86.80(6) . . ?
C1 O1 Fe 133.56(12) . . ?
O1 C1 C2 119.28(17) . . ?
O1 C1 C6 122.00(17) . . ?
C2 C1 C6 118.72(17) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.10(19) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 121.4(2) . . ?
O2 C3 C2 121.9(2) . . ?
O2 C3 C4 116.70(19) . . ?
C3 O2 H2A 109.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.04(19) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 123.25(16) . . ?
C5 C6 C1 118.80(18) . . ?
C5 C6 C7 117.95(17) . . ?
C6 C7 H7 116.9 . . ?
N1 C7 C6 126.17(16) . . ?
N1 C7 H7 116.9 . . ?
C7 N1 Fe 126.38(13) . . ?
C7 N1 C8 117.26(16) . . ?
C8 N1 Fe 116.36(12) . . ?
N1 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
N1 C8 C9 108.24(16) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N2 C9 C8 110.05(17) . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
Fe N2 H2B 105.9 . . ?
C9 N2 Fe 103.08(12) . . ?
C9 N2 H2B 105.9 . . ?
C9 N2 C10 112.45(19) . . ?
C10 N2 Fe 122.39(15) . . ?
C10 N2 H2B 105.9 . . ?
N2 C10 H10A 108.3 . . ?
N2 C10 H10B 108.3 . . ?
N2 C10 C11 115.88(19) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C10 115.2(2) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C12 C11 114.0(2) . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
Fe N3 H3 106.0 . . ?
C12 N3 Fe 122.54(15) . . ?
C12 N3 H3 106.0 . . ?
C13 N3 Fe 103.81(13) . . ?
C13 N3 C12 111.41(18) . . ?
C13 N3 H3 106.0 . . ?
N3 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
N3 C13 C14 109.06(17) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
N4 C14 C13 108.04(17) . . ?
N4 C14 H14A 110.1 . . ?
N4 C14 H14B 110.1 . . ?
C14 N4 Fe 115.74(13) . . ?
C15 N4 Fe 126.38(13) . . ?
C15 N4 C14 117.87(17) . . ?
N4 C15 H15 117.0 . . ?
N4 C15 C16 126.00(17) . . ?
C16 C15 H15 117.0 . . ?
C17 C16 C15 118.32(19) . . ?
C17 C16 C21 118.39(19) . . ?
C21 C16 C15 123.23(16) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
O3 C19 C18 122.4(2) . . ?
O3 C19 C20 116.6(2) . . ?
C20 C19 C18 121.0(2) . . ?
C19 O3 H3A 109.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 119.05(18) . . ?
O4 C21 C16 122.10(17) . . ?
O4 C21 C20 118.84(18) . . ?
C21 O4 Fe 134.24(13) . . ?
O5A Cl O6A 98.9(6) . . ?
O7A Cl O5A 118.2(5) . . ?
O7A Cl O6A 107.6(5) . . ?
O7A Cl O8A 112.5(6) . . ?
O8A Cl O5A 116.0(6) . . ?
O8A Cl O6A 100.5(4) . . ?
O5B Cl O7B 115.0(5) . . ?
O5B Cl O8B 98.7(6) . . ?
O6B Cl O5B 116.5(6) . . ?
O6B Cl O7B 112.9(5) . . ?
O6B Cl O8B 113.0(6) . . ?
O7B Cl O8B 98.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe O1 1.9224(13) . ?
Fe N1 2.0899(15) . ?
Fe N2 2.2258(17) . ?
Fe N3 2.1994(17) . ?
Fe N4 2.1006(16) . ?
Fe O4 1.9169(14) . ?
O1 C1 1.315(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.417(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C3 O2 1.369(3) . ?
C3 C4 1.385(3) . ?
O2 H2A 0.8200 . ?
C4 H4 0.9300 . ?
C4 C5 1.360(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(3) . ?
C6 C7 1.430(3) . ?
C7 H7 0.9300 . ?
C7 N1 1.286(3) . ?
N1 C8 1.473(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.484(3) . ?
N2 H2B 0.9800 . ?
N2 C10 1.495(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.506(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.490(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N3 1.487(3) . ?
N3 H3 0.9800 . ?
N3 C13 1.480(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.507(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 N4 1.472(3) . ?
N4 C15 1.288(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.427(3) . ?
C16 C17 1.410(3) . ?
C16 C21 1.420(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(4) . ?
C19 O3 1.358(3) . ?
C19 C20 1.379(3) . ?
O3 H3A 0.8200 . ?
C20 H20 0.9300 . ?
C20 C21 1.396(3) . ?
C21 O4 1.313(2) . ?
Cl O5A 1.404(7) . ?
Cl O6A 1.480(6) . ?
Cl O7A 1.321(5) . ?
Cl O8A 1.367(5) . ?
Cl O5B 1.358(6) . ?
Cl O6B 1.348(7) . ?
Cl O7B 1.407(5) . ?
Cl O8B 1.477(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2A O7A 0.82 2.24 3.055(8) 174.3 1_654 yes
O2 H2A O7B 0.82 2.11 2.879(8) 156.1 1_654 yes
O3 H3A O6A 0.82 2.18 2.855(7) 139.1 2 yes
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
Fe O1 C1 C2 -166.24(14) . . . . ?
Fe O1 C1 C6 14.3(3) . . . . ?
Fe N1 C8 C9 15.9(2) . . . . ?
Fe N2 C10 C11 -26.0(3) . . . . ?
Fe N3 C13 C14 54.2(2) . . . . ?
Fe N4 C15 C16 -1.9(3) . . . . ?
O1 C1 C2 C3 179.35(17) . . . . ?
O1 C1 C6 C5 178.54(17) . . . . ?
O1 C1 C6 C7 -2.0(3) . . . . ?
C1 C2 C3 O2 -178.04(18) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C1 C6 C7 N1 -5.6(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C1 C6 C7 178.51(16) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
O2 C3 C4 C5 178.82(19) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C7 -177.72(19) . . . . ?
C5 C6 C7 N1 173.83(18) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C7 N1 Fe 1.9(3) . . . . ?
C6 C7 N1 C8 -178.28(17) . . . . ?
C7 N1 C8 C9 -163.89(18) . . . . ?
N1 C8 C9 N2 -47.0(2) . . . . ?
C8 C9 N2 Fe 52.84(19) . . . . ?
C8 C9 N2 C10 -80.9(2) . . . . ?
C9 N2 C10 C11 97.5(3) . . . . ?
N2 C10 C11 C12 69.2(3) . . . . ?
C10 C11 C12 N3 -75.2(3) . . . . ?
C11 C12 N3 Fe 36.8(3) . . . . ?
C11 C12 N3 C13 160.4(2) . . . . ?
C12 N3 C13 C14 -79.6(2) . . . . ?
N3 C13 C14 N4 -48.1(2) . . . . ?
C13 C14 N4 Fe 17.2(2) . . . . ?
C13 C14 N4 C15 -163.88(19) . . . . ?
C14 N4 C15 C16 179.35(18) . . . . ?
N4 C15 C16 C17 177.19(18) . . . . ?
N4 C15 C16 C21 -5.6(3) . . . . ?
C15 C16 C17 C18 178.17(19) . . . . ?
C15 C16 C21 C20 -176.56(17) . . . . ?
C15 C16 C21 O4 2.4(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C16 C21 O4 Fe 9.6(3) . . . . ?
C17 C16 C21 C20 0.7(3) . . . . ?
C17 C16 C21 O4 179.57(17) . . . . ?
C17 C18 C19 O3 -179.2(2) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C16 -1.7(3) . . . . ?
C19 C20 C21 O4 179.33(18) . . . . ?
O3 C19 C20 C21 -179.3(2) . . . . ?
C20 C21 O4 Fe -171.46(14) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
