#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:06:53 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061770.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_7061770
loop_
_publ_author_name
'Mičová, Romana'
'Bielková, Zuzana'
'Rajnák, Cyril'
'Titiš, Ján'
'Gembický, Milan'
'Renz, Franz'
'Malina, Ondřej'
'Samoľová, Erika'
'Nováčiková, Jana'
'Boča, Roman'
_publ_section_title
;
 Hexacoordinate high-spin Fe(iii) complexes composed of a pentadentate
 amino-type ligand and pseudohalido coligands
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18083
_journal_page_last               18089
_journal_paper_doi               10.1039/D2NJ02294J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C20 H21 Cl4 Fe N4 O3'
_chemical_formula_sum            'C20 H21 Cl4 Fe N4 O3'
_chemical_formula_weight         563.070
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-06-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.143(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2923(8)
_cell_length_b                   10.0590(7)
_cell_length_c                   16.1597(11)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.73
_cell_volume                     2293.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46929
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9984
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.77
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.6466
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0563 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.9109.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             1152.206
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.4024
_refine_diff_density_min         -0.3621
_refine_diff_density_rms         0.0913
_refine_ls_d_res_high            0.8189
_refine_ls_d_res_low             11.5169
_refine_ls_goodness_of_fit_ref   1.0480
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0480
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+1.7383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -17
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -11
_reflns_number_gt                3635
_reflns_number_total             4382
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj02294j2.cif
_cod_data_source_block           Rajnak_CRRM75B
_cod_depositor_comments
'Adding full bibliography for 7061770--7061774.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7061770
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b),
 C12(H12a,H12b), C13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3a), C5(H5), C17(H17), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-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_refinement_flags_posn
Fe1 Fe 0.69936(2) 0.58386(3) 0.388821(18) 0.01319(8) Uani 1.000000 .
Cl1 Cl 1.13423(4) 0.59013(6) 0.20657(3) 0.02216(13) Uani 1.000000 .
Cl2 Cl 0.95605(4) 0.87937(5) 0.41613(3) 0.02219(13) Uani 1.000000 .
Cl3 Cl 0.42485(4) 0.60019(6) 0.21525(3) 0.02659(14) Uani 1.000000 .
Cl4 Cl 0.25822(4) 0.84946(6) 0.45040(4) 0.02669(14) Uani 1.000000 .
O1 O 0.79616(10) 0.70122(14) 0.35869(9) 0.0162(3) Uani 1.000000 .
O2 O 0.60207(10) 0.68634(14) 0.32083(9) 0.0167(3) Uani 1.000000 .
O3 O 0.44432(11) 0.37800(17) 0.38736(10) 0.0290(4) Uani 1.000000 .
N1 N 0.73533(12) 0.44106(17) 0.29813(10) 0.0150(4) Uani 1.000000 .
H1 H 0.67795(12) 0.40619(17) 0.27190(10) 0.0180(5) Uiso 1.000000 R
N2 N 0.80669(12) 0.46293(18) 0.47040(11) 0.0185(4) Uani 1.000000 .
H2 H 0.77235(12) 0.40527(18) 0.49910(11) 0.0222(5) Uiso 1.000000 R
N3 N 0.68317(12) 0.69702(17) 0.49882(10) 0.0142(4) Uani 1.000000 .
H3 H 0.64724(12) 0.64497(17) 0.52952(10) 0.0170(4) Uiso 1.000000 R
N4 N 0.60694(13) 0.44352(18) 0.41645(12) 0.0205(4) Uani 1.000000 .
C1 C 0.87039(14) 0.6776(2) 0.32167(12) 0.0138(4) Uani 1.000000 .
C2 C 0.95363(15) 0.7534(2) 0.34132(12) 0.0153(4) Uani 1.000000 .
C3 C 1.03414(15) 0.7314(2) 0.30532(13) 0.0173(5) Uani 1.000000 .
H3a H 1.08877(15) 0.7857(2) 0.31919(13) 0.0207(5) Uiso 1.000000 R
C4 C 1.03250(15) 0.6283(2) 0.24874(13) 0.0164(4) Uani 1.000000 .
C5 C 0.95198(15) 0.5522(2) 0.22584(13) 0.0162(4) Uani 1.000000 .
H5 H 0.95228(15) 0.4826(2) 0.18616(13) 0.0194(5) Uiso 1.000000 R
C6 C 0.87081(15) 0.5767(2) 0.26031(13) 0.0150(4) Uani 1.000000 .
C7 C 0.78146(15) 0.4981(2) 0.22997(13) 0.0164(4) Uani 1.000000 .
H7a H 0.79728(15) 0.4248(2) 0.19375(13) 0.0197(5) Uiso 1.000000 R
H7b H 0.73556(15) 0.5570(2) 0.19514(13) 0.0197(5) Uiso 1.000000 R
C8 C 0.78783(15) 0.3275(2) 0.34248(14) 0.0188(5) Uani 1.000000 .
H8a H 0.74242(15) 0.2650(2) 0.36187(14) 0.0226(6) Uiso 1.000000 R
H8b H 0.82259(15) 0.2793(2) 0.30342(14) 0.0226(6) Uiso 1.000000 R
C9 C 0.85706(15) 0.3766(2) 0.41683(14) 0.0197(5) Uani 1.000000 .
H9a H 0.90848(15) 0.4276(2) 0.39702(14) 0.0236(6) Uiso 1.000000 R
H9b H 0.88582(15) 0.2999(2) 0.44992(14) 0.0236(6) Uiso 1.000000 R
C10 C 0.87406(15) 0.5307(2) 0.53560(14) 0.0215(5) Uani 1.000000 .
H10a H 0.91552(15) 0.4637(2) 0.56789(14) 0.0258(6) Uiso 1.000000 R
H10b H 0.91470(15) 0.5911(2) 0.50845(14) 0.0258(6) Uiso 1.000000 R
C11 C 0.82384(16) 0.6097(2) 0.59479(14) 0.0224(5) Uani 1.000000 .
H11a H 0.77789(16) 0.5506(2) 0.61650(14) 0.0269(6) Uiso 1.000000 R
H11b H 0.87111(16) 0.6380(2) 0.64313(14) 0.0269(6) Uiso 1.000000 R
C12 C 0.77153(15) 0.7318(2) 0.55655(13) 0.0182(5) Uani 1.000000 .
H12a H 0.81372(15) 0.7830(2) 0.52534(13) 0.0219(6) Uiso 1.000000 R
H12b H 0.75540(15) 0.7893(2) 0.60200(13) 0.0219(6) Uiso 1.000000 R
C13 C 0.62703(14) 0.8199(2) 0.47513(13) 0.0148(4) Uani 1.000000 .
H13a H 0.62037(14) 0.8704(2) 0.52647(13) 0.0178(5) Uiso 1.000000 R
H13b H 0.66143(14) 0.8767(2) 0.43995(13) 0.0178(5) Uiso 1.000000 R
C14 C 0.52987(15) 0.7886(2) 0.42768(13) 0.0151(4) Uani 1.000000 .
C15 C 0.52388(15) 0.7198(2) 0.35062(13) 0.0152(4) Uani 1.000000 .
C16 C 0.43321(15) 0.6904(2) 0.30775(13) 0.0182(5) Uani 1.000000 .
C17 C 0.35183(15) 0.7293(2) 0.33736(14) 0.0202(5) Uani 1.000000 .
H17 H 0.29109(15) 0.7095(2) 0.30668(14) 0.0242(6) Uiso 1.000000 R
C18 C 0.36051(15) 0.7976(2) 0.41253(14) 0.0191(5) Uani 1.000000 .
C19 C 0.44857(15) 0.8263(2) 0.45827(13) 0.0166(5) Uani 1.000000 .
H19 H 0.45323(15) 0.8716(2) 0.51034(13) 0.0199(5) Uiso 1.000000 R
C20 C 0.52580(17) 0.4121(2) 0.40104(13) 0.0197(5) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O2 Fe1 O1 90.58(6) . . ?
N1 Fe1 O1 88.76(6) . . ?
N1 Fe1 O2 101.29(6) . . ?
N2 Fe1 O1 91.69(6) . . ?
N2 Fe1 O2 177.50(6) . . ?
N2 Fe1 N1 79.80(6) . . ?
N3 Fe1 O1 93.44(6) . . ?
N3 Fe1 O2 91.45(6) . . ?
N3 Fe1 N1 167.05(6) . . ?
N3 Fe1 N2 87.38(6) . . ?
N4 Fe1 O1 173.46(7) . . ?
N4 Fe1 O2 93.53(7) . . ?
N4 Fe1 N1 85.44(7) . . ?
N4 Fe1 N2 84.30(7) . . ?
N4 Fe1 N3 91.55(7) . . ?
C1 O1 Fe1 131.40(13) . . ?
C15 O2 Fe1 120.06(12) . . ?
H1 N1 Fe1 105.72(5) . . ?
C7 N1 Fe1 115.17(12) . . ?
C7 N1 H1 105.72(10) . . ?
C8 N1 Fe1 109.77(12) . . ?
C8 N1 H1 105.72(11) . . ?
C8 N1 C7 113.87(16) . . ?
H2 N2 Fe1 105.56(5) . . ?
C9 N2 Fe1 109.05(13) . . ?
C9 N2 H2 105.56(11) . . ?
C10 N2 Fe1 118.78(13) . . ?
C10 N2 H2 105.56(11) . . ?
C10 N2 C9 111.30(17) . . ?
H3 N3 Fe1 106.48(5) . . ?
C12 N3 Fe1 116.75(12) . . ?
C12 N3 H3 106.48(10) . . ?
C13 N3 Fe1 110.52(12) . . ?
C13 N3 H3 106.48(10) . . ?
C13 N3 C12 109.54(16) . . ?
C20 N4 Fe1 141.73(17) . . ?
C2 C1 O1 120.81(18) . . ?
C6 C1 O1 122.58(18) . . ?
C6 C1 C2 116.62(18) . . ?
C1 C2 Cl2 118.19(16) . . ?
C3 C2 Cl2 118.63(16) . . ?
C3 C2 C1 123.17(19) . . ?
H3a C3 C2 120.99(12) . . ?
C4 C3 C2 118.02(19) . . ?
C4 C3 H3a 120.99(12) . . ?
C3 C4 Cl1 119.79(17) . . ?
C5 C4 Cl1 118.94(16) . . ?
C5 C4 C3 121.26(19) . . ?
H5 C5 C4 119.72(12) . . ?
C6 C5 C4 120.55(19) . . ?
C6 C5 H5 119.72(12) . . ?
C5 C6 C1 120.29(19) . . ?
C7 C6 C1 120.13(18) . . ?
C7 C6 C5 119.55(18) . . ?
C6 C7 N1 114.33(17) . . ?
H7a C7 N1 108.68(10) . . ?
H7a C7 C6 108.68(11) . . ?
H7b C7 N1 108.68(11) . . ?
H7b C7 C6 108.68(11) . . ?
H7b C7 H7a 107.6 . . ?
H8a C8 N1 109.57(11) . . ?
H8b C8 N1 109.57(11) . . ?
H8b C8 H8a 108.1 . . ?
C9 C8 N1 110.40(17) . . ?
C9 C8 H8a 109.57(12) . . ?
C9 C8 H8b 109.57(12) . . ?
C8 C9 N2 109.64(17) . . ?
H9a C9 N2 109.74(11) . . ?
H9a C9 C8 109.74(12) . . ?
H9b C9 N2 109.74(11) . . ?
H9b C9 C8 109.74(11) . . ?
H9b C9 H9a 108.2 . . ?
H10a C10 N2 109.23(11) . . ?
H10b C10 N2 109.23(11) . . ?
H10b C10 H10a 107.9 . . ?
C11 C10 N2 111.92(18) . . ?
C11 C10 H10a 109.23(12) . . ?
C11 C10 H10b 109.23(13) . . ?
H11a C11 C10 108.55(12) . . ?
H11b C11 C10 108.55(12) . . ?
H11b C11 H11a 107.5 . . ?
C12 C11 C10 114.89(18) . . ?
C12 C11 H11a 108.55(12) . . ?
C12 C11 H11b 108.55(11) . . ?
C11 C12 N3 112.27(17) . . ?
H12a C12 N3 109.15(10) . . ?
H12a C12 C11 109.15(12) . . ?
H12b C12 N3 109.15(10) . . ?
H12b C12 C11 109.15(12) . . ?
H12b C12 H12a 107.9 . . ?
H13a C13 N3 109.26(10) . . ?
H13b C13 N3 109.26(10) . . ?
H13b C13 H13a 107.9 . . ?
C14 C13 N3 111.79(16) . . ?
C14 C13 H13a 109.26(11) . . ?
C14 C13 H13b 109.26(11) . . ?
C15 C14 C13 118.13(18) . . ?
C19 C14 C13 121.15(19) . . ?
C19 C14 C15 120.71(19) . . ?
C14 C15 O2 120.39(18) . . ?
C16 C15 O2 122.20(19) . . ?
C16 C15 C14 117.41(19) . . ?
C15 C16 Cl3 117.89(17) . . ?
C17 C16 Cl3 119.94(16) . . ?
C17 C16 C15 122.2(2) . . ?
H17 C17 C16 120.62(13) . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H17 120.62(13) . . ?
C17 C18 Cl4 119.42(17) . . ?
C19 C18 Cl4 119.31(17) . . ?
C19 C18 C17 121.3(2) . . ?
C18 C19 C14 119.7(2) . . ?
H19 C19 C14 120.17(12) . . ?
H19 C19 C18 120.17(13) . . ?
N4 C20 O3 178.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9388(14) . ?
Fe1 O2 1.9282(14) . ?
Fe1 N1 2.1714(17) . ?
Fe1 N2 2.2199(18) . ?
Fe1 N3 2.1539(17) . ?
Fe1 N4 2.0308(18) . ?
Cl1 C4 1.744(2) . ?
Cl2 C2 1.748(2) . ?
Cl3 C16 1.737(2) . ?
Cl4 C18 1.752(2) . ?
O1 C1 1.320(2) . ?
O2 C15 1.328(2) . ?
O3 C20 1.200(3) . ?
N1 H1 0.9300 . ?
N1 C7 1.486(3) . ?
N1 C8 1.487(3) . ?
N2 H2 0.9300 . ?
N2 C9 1.490(3) . ?
N2 C10 1.476(3) . ?
N3 H3 0.9300 . ?
N3 C12 1.488(3) . ?
N3 C13 1.491(3) . ?
N4 C20 1.190(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.387(3) . ?
C3 H3a 0.9500 . ?
C3 C4 1.380(3) . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.516(3) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.513(3) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C11 1.510(3) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.518(3) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.509(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.400(3) . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
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
N3 H3 O3 0.9300 2.032(2) 2.888(2) 152.24(7) 3_666
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
Fe1 O1 C1 C2 -148.04(17) . . . . ?
Fe1 O1 C1 C6 32.44(18) . . . . ?
Fe1 O2 C15 C14 54.75(15) . . . . ?
Fe1 O2 C15 C16 -125.87(15) . . . . ?
Fe1 N1 C7 C6 56.02(14) . . . . ?
Fe1 N1 C8 C9 -40.10(13) . . . . ?
Fe1 N2 C9 C8 -37.56(13) . . . . ?
Fe1 N2 C10 C11 56.83(15) . . . . ?
Fe1 N3 C12 C11 -63.17(14) . . . . ?
Fe1 N3 C13 C14 58.90(13) . . . . ?
Cl1 C4 C3 C2 -176.11(16) . . . . ?
Cl1 C4 C5 C6 177.75(16) . . . . ?
Cl2 C2 C1 O1 0.09(18) . . . . ?
Cl2 C2 C1 C6 179.64(15) . . . . ?
Cl2 C2 C3 C4 177.55(16) . . . . ?
Cl3 C16 C15 O2 3.16(19) . . . . ?
Cl3 C16 C15 C14 -177.44(15) . . . . ?
Cl3 C16 C17 C18 178.05(17) . . . . ?
Cl4 C18 C17 C16 179.21(17) . . . . ?
Cl4 C18 C19 C14 -178.37(16) . . . . ?
O1 C1 C2 C3 178.94(19) . . . . ?
O1 C1 C6 C5 -177.30(19) . . . . ?
O1 C1 C6 C7 4.7(2) . . . . ?
O2 C15 C14 C13 -1.1(2) . . . . ?
O2 C15 C14 C19 178.60(18) . . . . ?
O2 C15 C16 C17 -177.72(19) . . . . ?
N1 C7 C6 C1 -50.6(2) . . . . ?
N1 C7 C6 C5 131.40(18) . . . . ?
N1 C8 C9 N2 52.42(18) . . . . ?
N2 C10 C11 C12 -69.3(2) . . . . ?
N3 C12 C11 C10 73.46(19) . . . . ?
N3 C13 C14 C15 -60.78(19) . . . . ?
N3 C13 C14 C19 119.50(17) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C1 C6 C5 C4 -2.0(2) . . . . ?
C2 C3 C4 C5 2.5(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C4 C5 C6 C7 175.95(19) . . . . ?
C13 C14 C15 C16 179.47(18) . . . . ?
C13 C14 C19 C18 179.07(19) . . . . ?
C14 C15 C16 C17 1.7(2) . . . . ?
C14 C19 C18 C17 1.3(2) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
