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#$Date: 2024-08-29 04:11:09 +0300 (Thu, 29 Aug 2024) $
#$Revision: 294269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249244.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_7249244
loop_
_publ_author_name
'Sendh, Jagajiban'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Bi-component sensing platform for the detection of Cd²⁺,
 Fe²⁺and Fe³⁺ ions.
;
_journal_issue                   37
_journal_name_full               'RSC advances'
_journal_page_first              27153
_journal_page_last               27161
_journal_paper_doi               10.1039/d4ra04655b
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C14 H6 Fe N2 O8, C18 H12 N3 O3, H2 O'
_chemical_formula_sum            'C32 H20 Fe N5 O12'
_chemical_formula_weight         722.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                117.038(16)
_cell_angle_beta                 92.27(2)
_cell_angle_gamma                98.607(15)
_cell_formula_units_Z            2
_cell_length_a                   7.808(6)
_cell_length_b                   14.712(11)
_cell_length_c                   14.844(12)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.63
_cell_volume                     1490(2)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35011
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.204
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_min         2.658
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0375
_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)+(0.0629P)²+0.6209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4756
_reflns_number_total             5296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra04655b2.cif
_cod_data_source_block           Complex1
_cod_database_code               7249244
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.39254(4) 0.73823(2) -0.01743(2) 0.03272(11) Uani 1 1 d . . . . .
O10 O 0.20684(18) 0.61034(11) -0.08186(12) 0.0389(3) Uani 1 1 d . . . . .
O6 O 0.3637(2) 0.77466(12) -0.13264(12) 0.0468(4) Uani 1 1 d . . . . .
O9 O 0.6460(2) 0.80714(11) 0.02436(13) 0.0452(4) Uani 1 1 d . . . . .
O5 O 0.3613(2) 0.76457(12) 0.12745(12) 0.0445(4) Uani 1 1 d . . . . .
O11 O 0.1388(2) 0.43701(13) -0.15405(13) 0.0496(4) Uani 1 1 d . . . . .
N4 N 0.3072(2) 0.87797(12) 0.04836(13) 0.0312(4) Uani 1 1 d . . . . .
N5 N 0.5272(2) 0.61638(12) -0.06460(12) 0.0286(3) Uani 1 1 d . . . . .
O12 O 0.0935(2) 0.72516(14) 0.31465(13) 0.0541(4) Uani 1 1 d G . . . .
H12A H 0.152079 0.769280 0.300154 0.081 Uiso 1 1 d G U . . .
H12B H 0.035799 0.679443 0.258337 0.081 Uiso 1 1 d G U . . .
O7 O 0.2991(3) 0.89124(15) -0.17966(14) 0.0623(5) Uani 1 1 d . . . . .
O3 O 0.6116(3) 0.84164(15) 0.51457(15) 0.0615(5) Uani 1 1 d . . . . .
O4 O 0.2969(3) 0.87317(14) 0.27983(13) 0.0657(5) Uani 1 1 d . . . . .
N1 N 0.8111(3) 0.69247(15) 0.46820(15) 0.0421(4) Uani 1 1 d . . . . .
O2 O 0.9743(3) 0.81065(15) 0.61568(17) 0.0700(6) Uani 1 1 d . . . . .
N3 N 0.7435(3) 1.02223(17) 0.31130(19) 0.0517(6) Uani 1 1 d . . . . .
C31 C 0.4375(2) 0.51986(14) -0.10735(14) 0.0276(4) Uani 1 1 d . . . . .
O8 O 0.9228(2) 0.78916(15) 0.03220(19) 0.0762(7) Uani 1 1 d . . . . .
N2 N 0.8286(3) 0.76589(18) 0.43323(19) 0.0560(6) Uani 1 1 d . . . . .
C20 C 0.2847(3) 0.91898(16) 0.14606(16) 0.0369(5) Uani 1 1 d . . . . .
C24 C 0.2800(3) 0.92355(16) -0.00890(17) 0.0357(5) Uani 1 1 d . . . . .
C27 C 0.6998(3) 0.63764(16) -0.04426(16) 0.0333(4) Uani 1 1 d . . . . .
C32 C 0.2436(3) 0.51845(16) -0.11772(15) 0.0326(4) Uani 1 1 d . . . . .
C19 C 0.3162(3) 0.84868(17) 0.19041(17) 0.0420(5) Uani 1 1 d . . . . .
O1 O 0.6247(3) 0.5839(2) 0.32676(15) 0.0857(7) Uani 1 1 d . . . . .
C12 C 0.7851(3) 0.54116(17) 0.53269(16) 0.0361(5) Uani 1 1 d . . . . .
C25 C 0.3167(3) 0.86027(18) -0.11657(18) 0.0418(5) Uani 1 1 d . . . . .
C28 C 0.7933(3) 0.55914(17) -0.06738(17) 0.0391(5) Uani 1 1 d . . . . .
H28 H 0.914130 0.573745 -0.052581 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8801(3) 0.64134(18) 0.59681(17) 0.0386(5) Uani 1 1 d . . . . .
C29 C 0.7016(3) 0.45757(16) -0.11344(16) 0.0368(5) Uani 1 1 d . . . . .
H29 H 0.761589 0.402976 -0.130855 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5221(3) 0.43696(15) -0.13360(15) 0.0328(4) Uani 1 1 d . . . . .
H30 H 0.459776 0.369088 -0.164032 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7673(3) 0.75321(18) 0.00771(19) 0.0441(5) Uani 1 1 d . . . . .
C14 C 0.7408(3) 0.90132(17) 0.40448(18) 0.0402(5) Uani 1 1 d . . . . .
C11 C 0.8961(3) 0.72257(18) 0.56504(18) 0.0415(5) Uani 1 1 d . . . . .
C2 C 0.6984(3) 0.51582(17) 0.43671(17) 0.0418(5) Uani 1 1 d . . . . .
C13 C 0.7205(3) 0.83326(18) 0.45667(18) 0.0441(5) Uani 1 1 d . . . . .
C1 C 0.7034(3) 0.5955(2) 0.40335(17) 0.0479(6) Uani 1 1 d . . . . .
C21 C 0.2340(3) 1.01461(18) 0.1936(2) 0.0536(6) Uani 1 1 d . . . . .
H21 H 0.219323 1.044820 0.262351 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7741(3) 0.4646(2) 0.5666(2) 0.0517(6) Uani 1 1 d . . . . .
C23 C 0.2270(3) 1.01825(19) 0.0335(2) 0.0523(6) Uani 1 1 d . . . . .
H23 H 0.205894 1.050863 -0.005650 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7824(4) 0.86550(19) 0.30603(19) 0.0510(6) Uani 1 1 d . . . . .
H18 H 0.809241 0.799602 0.271094 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7064(4) 1.00015(19) 0.4555(2) 0.0539(6) Uani 1 1 d . . . . .
H15 H 0.682018 1.026219 0.522586 0.065 Uiso 1 1 calc R U . . .
C9 C 0.9630(3) 0.6639(2) 0.6899(2) 0.0588(7) Uani 1 1 d . . . . .
H9 H 1.028731 0.729900 0.730817 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7837(4) 0.9285(2) 0.26045(19) 0.0536(6) Uani 1 1 d . . . . .
H17 H 0.812408 0.905767 0.194413 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7084(4) 1.0595(2) 0.4067(2) 0.0617(7) Uani 1 1 d . . . . .
H16 H 0.685045 1.126389 0.440555 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2060(4) 1.0633(2) 0.1359(2) 0.0636(8) Uani 1 1 d . . . . .
H22 H 0.172347 1.127650 0.166249 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8591(4) 0.4933(3) 0.6640(3) 0.0717(9) Uani 1 1 d . . . . .
H7 H 0.852109 0.444296 0.687578 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6093(4) 0.4161(2) 0.3749(2) 0.0652(8) Uani 1 1 d . . . . .
H3A H 0.554336 0.398370 0.310884 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6023(4) 0.3408(2) 0.4098(3) 0.0773(10) Uani 1 1 d . . . . .
H4 H 0.542967 0.273347 0.367869 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6800(4) 0.3649(2) 0.5025(3) 0.0702(9) Uani 1 1 d . . . . .
H5 H 0.670746 0.314405 0.524202 0.084 Uiso 1 1 calc R U . . .
C8 C 0.9501(4) 0.5900(3) 0.7236(3) 0.0776(10) Uani 1 1 d . . . . .
H8 H 1.004397 0.607076 0.787626 0.093 Uiso 1 1 calc R U . . .
H3 H 0.746(4) 1.058(2) 0.283(2) 0.063(9) Uiso 1 1 d . . . . .
H2 H 0.907(4) 0.761(2) 0.393(2) 0.053(7) Uiso 1 1 d . . . . .
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'
Fe Fe 0.3463 0.8444 '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'
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
O10 Fe1 O9 150.68(6) . . ?
O10 Fe1 O6 94.68(8) . . ?
O9 Fe1 O6 94.36(8) . . ?
O10 Fe1 O5 94.14(7) . . ?
O9 Fe1 O5 91.36(8) . . ?
O6 Fe1 O5 150.87(7) . . ?
O10 Fe1 N4 116.14(8) . . ?
O9 Fe1 N4 93.12(8) . . ?
O6 Fe1 N4 75.76(8) . . ?
O5 Fe1 N4 75.43(7) . . ?
O10 Fe1 N5 75.35(9) . . ?
O9 Fe1 N5 75.33(8) . . ?
O6 Fe1 N5 108.09(7) . . ?
O5 Fe1 N5 100.99(7) . . ?
N4 Fe1 N5 167.94(6) . . ?
C32 O10 Fe1 121.82(13) . . ?
C25 O6 Fe1 120.48(15) . . ?
C26 O9 Fe1 121.21(15) . . ?
C19 O5 Fe1 120.10(14) . . ?
C20 N4 C24 122.94(19) . . ?
C20 N4 Fe1 118.62(14) . . ?
C24 N4 Fe1 118.42(15) . . ?
C31 N5 C27 122.02(17) . . ?
C31 N5 Fe1 118.91(14) . . ?
C27 N5 Fe1 118.88(14) . . ?
H12A O12 H12B 104.5 . . ?
N2 N1 C11 117.2(2) . . ?
N2 N1 C1 116.2(2) . . ?
C11 N1 C1 126.49(18) . . ?
C16 N3 C17 122.4(2) . . ?
C16 N3 H3 120(2) . . ?
C17 N3 H3 118(2) . . ?
N5 C31 C30 120.60(18) . . ?
N5 C31 C32 110.93(17) . . ?
C30 C31 C32 128.45(18) . . ?
C13 N2 N1 120.3(2) . . ?
C13 N2 H2 124.3(18) . . ?
N1 N2 H2 115.2(18) . . ?
N4 C20 C21 120.1(2) . . ?
N4 C20 C19 111.58(18) . . ?
C21 C20 C19 128.3(2) . . ?
N4 C24 C23 119.8(2) . . ?
N4 C24 C25 111.68(19) . . ?
C23 C24 C25 128.5(2) . . ?
N5 C27 C28 120.76(19) . . ?
N5 C27 C26 111.00(18) . . ?
C28 C27 C26 128.2(2) . . ?
O11 C32 O10 126.1(2) . . ?
O11 C32 C31 120.97(19) . . ?
O10 C32 C31 112.92(16) . . ?
O4 C19 O5 125.4(2) . . ?
O4 C19 C20 120.5(2) . . ?
O5 C19 C20 114.10(19) . . ?
C10 C12 C2 121.46(19) . . ?
C10 C12 C6 118.9(2) . . ?
C2 C12 C6 119.7(2) . . ?
O7 C25 O6 126.1(2) . . ?
O7 C25 C24 120.3(2) . . ?
O6 C25 C24 113.60(18) . . ?
C27 C28 C29 118.0(2) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C9 C10 C12 120.2(2) . . ?
C9 C10 C11 118.9(2) . . ?
C12 C10 C11 120.9(2) . . ?
C30 C29 C28 120.49(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 118.17(18) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
O8 C26 O9 125.0(2) . . ?
O8 C26 C27 121.5(2) . . ?
O9 C26 C27 113.52(19) . . ?
C15 C14 C18 119.3(2) . . ?
C15 C14 C13 118.3(2) . . ?
C18 C14 C13 122.3(2) . . ?
O2 C11 N1 119.7(2) . . ?
O2 C11 C10 125.1(2) . . ?
N1 C11 C10 115.2(2) . . ?
C3 C2 C12 119.8(2) . . ?
C3 C2 C1 120.3(2) . . ?
C12 C2 C1 119.8(2) . . ?
O3 C13 N2 124.5(2) . . ?
O3 C13 C14 120.5(2) . . ?
N2 C13 C14 115.0(2) . . ?
O1 C1 N1 119.3(2) . . ?
O1 C1 C2 125.0(3) . . ?
N1 C1 C2 115.7(2) . . ?
C22 C21 C20 117.9(2) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C5 C6 C7 123.1(3) . . ?
C5 C6 C12 118.7(3) . . ?
C7 C6 C12 118.1(3) . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C17 C18 C14 119.1(2) . . ?
C17 C18 H18 120.4 . . ?
C14 C18 H18 120.4 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N3 C17 C18 119.6(3) . . ?
N3 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N3 C16 C15 120.1(3) . . ?
N3 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
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 O10 1.9987(19) . ?
Fe1 O9 2.015(2) . ?
Fe1 O6 2.025(2) . ?
Fe1 O5 2.037(2) . ?
Fe1 N4 2.064(2) . ?
Fe1 N5 2.071(2) . ?
O10 C32 1.291(3) . ?
O6 C25 1.285(3) . ?
O9 C26 1.286(3) . ?
O5 C19 1.278(3) . ?
O11 C32 1.217(3) . ?
N4 C20 1.325(3) . ?
N4 C24 1.328(3) . ?
N5 C31 1.326(3) . ?
N5 C27 1.327(3) . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8499 . ?
O7 C25 1.225(3) . ?
O3 C13 1.212(3) . ?
O4 C19 1.229(3) . ?
N1 N2 1.388(3) . ?
N1 C11 1.400(3) . ?
N1 C1 1.413(3) . ?
O2 C11 1.207(3) . ?
N3 C16 1.323(4) . ?
N3 C17 1.331(4) . ?
N3 H3 0.80(3) . ?
C31 C30 1.380(3) . ?
C31 C32 1.511(3) . ?
O8 C26 1.218(3) . ?
N2 C13 1.333(3) . ?
N2 H2 0.86(3) . ?
C20 C21 1.386(3) . ?
C20 C19 1.499(3) . ?
C24 C23 1.380(3) . ?
C24 C25 1.505(3) . ?
C27 C28 1.377(3) . ?
C27 C26 1.507(3) . ?
O1 C1 1.199(3) . ?
C12 C10 1.404(3) . ?
C12 C2 1.411(3) . ?
C12 C6 1.421(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C10 C9 1.373(3) . ?
C10 C11 1.462(3) . ?
C29 C30 1.380(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C14 C15 1.375(4) . ?
C14 C18 1.381(4) . ?
C14 C13 1.515(3) . ?
C2 C3 1.378(4) . ?
C2 C1 1.462(4) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9300 . ?
C6 C5 1.396(4) . ?
C6 C7 1.412(4) . ?
C23 C22 1.383(4) . ?
C23 H23 0.9300 . ?
C18 C17 1.373(3) . ?
C18 H18 0.9300 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C9 C8 1.382(4) . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C7 C8 1.347(5) . ?
C7 H7 0.9300 . ?
C3 C4 1.415(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.346(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
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
C27 N5 C31 C30 -0.8(3) . . . . ?
Fe1 N5 C31 C30 -175.68(14) . . . . ?
C27 N5 C31 C32 177.60(17) . . . . ?
Fe1 N5 C31 C32 2.7(2) . . . . ?
C11 N1 N2 C13 -86.5(3) . . . . ?
C1 N1 N2 C13 91.4(3) . . . . ?
C24 N4 C20 C21 -1.3(3) . . . . ?
Fe1 N4 C20 C21 177.54(17) . . . . ?
C24 N4 C20 C19 177.20(17) . . . . ?
Fe1 N4 C20 C19 -3.9(2) . . . . ?
C20 N4 C24 C23 0.4(3) . . . . ?
Fe1 N4 C24 C23 -178.46(16) . . . . ?
C20 N4 C24 C25 179.61(17) . . . . ?
Fe1 N4 C24 C25 0.7(2) . . . . ?
C31 N5 C27 C28 0.2(3) . . . . ?
Fe1 N5 C27 C28 175.09(16) . . . . ?
C31 N5 C27 C26 -177.82(18) . . . . ?
Fe1 N5 C27 C26 -2.9(2) . . . . ?
Fe1 O10 C32 O11 176.66(17) . . . . ?
Fe1 O10 C32 C31 -1.3(2) . . . . ?
N5 C31 C32 O11 -179.01(18) . . . . ?
C30 C31 C32 O11 -0.8(3) . . . . ?
N5 C31 C32 O10 -1.0(2) . . . . ?
C30 C31 C32 O10 177.25(19) . . . . ?
Fe1 O5 C19 O4 -178.55(19) . . . . ?
Fe1 O5 C19 C20 2.1(3) . . . . ?
N4 C20 C19 O4 -178.2(2) . . . . ?
C21 C20 C19 O4 0.2(4) . . . . ?
N4 C20 C19 O5 1.2(3) . . . . ?
C21 C20 C19 O5 179.6(2) . . . . ?
Fe1 O6 C25 O7 178.23(19) . . . . ?
Fe1 O6 C25 C24 -2.5(2) . . . . ?
N4 C24 C25 O7 -179.6(2) . . . . ?
C23 C24 C25 O7 -0.5(4) . . . . ?
N4 C24 C25 O6 1.1(3) . . . . ?
C23 C24 C25 O6 -179.8(2) . . . . ?
N5 C27 C28 C29 0.7(3) . . . . ?
C26 C27 C28 C29 178.3(2) . . . . ?
C2 C12 C10 C9 179.9(2) . . . . ?
C6 C12 C10 C9 1.0(3) . . . . ?
C2 C12 C10 C11 -1.6(3) . . . . ?
C6 C12 C10 C11 179.6(2) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
N5 C31 C30 C29 0.5(3) . . . . ?
C32 C31 C30 C29 -177.61(18) . . . . ?
Fe1 O9 C26 O8 -178.7(2) . . . . ?
Fe1 O9 C26 C27 -0.1(3) . . . . ?
N5 C27 C26 O8 -179.4(2) . . . . ?
C28 C27 C26 O8 2.8(4) . . . . ?
N5 C27 C26 O9 1.9(3) . . . . ?
C28 C27 C26 O9 -175.9(2) . . . . ?
N2 N1 C11 O2 3.0(3) . . . . ?
C1 N1 C11 O2 -174.6(2) . . . . ?
N2 N1 C11 C10 -177.49(19) . . . . ?
C1 N1 C11 C10 4.9(3) . . . . ?
C9 C10 C11 O2 -1.9(4) . . . . ?
C12 C10 C11 O2 179.5(2) . . . . ?
C9 C10 C11 N1 178.6(2) . . . . ?
C12 C10 C11 N1 0.0(3) . . . . ?
C10 C12 C2 C3 178.7(2) . . . . ?
C6 C12 C2 C3 -2.5(3) . . . . ?
C10 C12 C2 C1 -1.3(3) . . . . ?
C6 C12 C2 C1 177.5(2) . . . . ?
N1 N2 C13 O3 6.0(4) . . . . ?
N1 N2 C13 C14 -173.6(2) . . . . ?
C15 C14 C13 O3 32.0(4) . . . . ?
C18 C14 C13 O3 -144.2(3) . . . . ?
C15 C14 C13 N2 -148.4(3) . . . . ?
C18 C14 C13 N2 35.5(3) . . . . ?
N2 N1 C1 O1 -5.1(3) . . . . ?
C11 N1 C1 O1 172.5(2) . . . . ?
N2 N1 C1 C2 174.76(19) . . . . ?
C11 N1 C1 C2 -7.6(3) . . . . ?
C3 C2 C1 O1 5.4(4) . . . . ?
C12 C2 C1 O1 -174.6(3) . . . . ?
C3 C2 C1 N1 -174.5(2) . . . . ?
C12 C2 C1 N1 5.5(3) . . . . ?
N4 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C22 -177.3(2) . . . . ?
C10 C12 C6 C5 -179.8(2) . . . . ?
C2 C12 C6 C5 1.3(3) . . . . ?
C10 C12 C6 C7 0.3(3) . . . . ?
C2 C12 C6 C7 -178.5(2) . . . . ?
N4 C24 C23 C22 0.8(3) . . . . ?
C25 C24 C23 C22 -178.2(2) . . . . ?
C15 C14 C18 C17 -1.8(4) . . . . ?
C13 C14 C18 C17 174.3(2) . . . . ?
C18 C14 C15 C16 2.2(4) . . . . ?
C13 C14 C15 C16 -174.1(2) . . . . ?
C12 C10 C9 C8 -2.1(4) . . . . ?
C11 C10 C9 C8 179.3(3) . . . . ?
C16 N3 C17 C18 2.7(4) . . . . ?
C14 C18 C17 N3 -0.6(4) . . . . ?
C17 N3 C16 C15 -2.3(4) . . . . ?
C14 C15 C16 N3 -0.1(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C24 C23 C22 C21 -1.1(4) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C12 C6 C7 C8 -0.7(4) . . . . ?
C12 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C7 C6 C5 C4 -179.4(3) . . . . ?
C12 C6 C5 C4 0.7(4) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C10 C9 C8 C7 1.7(5) . . . . ?
