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#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/77/4327751.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_4327751
loop_
_publ_author_name
'Fengjuan Cui'
'Shaoguang Li'
'Chuandong Jia'
'Jennifer S. Mathieson'
'Leroy Cronin'
'Xiao-Juan Yang'
'Biao Wu'
_publ_section_title
;
 Anion-Dependent Formation of Helicates versus Mesocates of
 Triple-Stranded M2L3 (M = Fe2+, Cu2+) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              179
_journal_page_last               187
_journal_paper_doi               10.1021/ic201417y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C81 H72 Cl7 Fe2 N21 O28'
_chemical_formula_weight         2147.45
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.675(4)
_cell_length_b                   20.675(4)
_cell_length_c                   17.902(4)
_cell_measurement_reflns_used    3846
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.54
_cell_volume                     6627(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13777
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.8324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0804P)²+0.5361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                3967
_reflns_number_total             5165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201417y_si_002_3.cif
_cod_data_source_block           LFeClO4
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4327751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 1.0000 0.76777(6) 0.0211(3) Uani 1 3 d S . .
Fe2 Fe 0.0000 1.0000 0.17647(6) 0.0201(3) Uani 1 3 d S . .
Cl1 Cl 0.0000 1.0000 0.45494(13) 0.0341(6) Uani 1 3 d S . .
Cl2 Cl 0.28161(12) 0.97146(13) 0.86754(10) 0.0563(5) Uani 1 1 d . . .
Cl3 Cl 0.27284(15) 0.39954(11) 0.27612(13) 0.0732(7) Uani 1 1 d . . .
O1 O 0.0139(3) 0.9430(3) 0.4284(3) 0.0589(14) Uani 1 1 d . . .
O2 O 0.0000 1.0000 0.5330(5) 0.108(5) Uani 1 3 d S . .
O3 O 0.2838(5) 1.0387(5) 0.8854(4) 0.097(2) Uani 1 1 d . . .
O4 O 0.3141(9) 0.9567(7) 0.9191(8) 0.233(8) Uani 1 1 d . . .
O5 O 0.2146(10) 0.9204(10) 0.8811(10) 0.343(15) Uani 1 1 d . . .
O6 O 0.2935(9) 0.9684(8) 0.7973(5) 0.238(8) Uani 1 1 d . . .
O7 O 0.3192(3) 0.3765(3) 0.2403(3) 0.0773(19) Uani 1 1 d D A .
O8 O 0.2485(8) 0.3678(10) 0.3454(7) 0.091(6) Uani 0.562(14) 1 d PD A 1
O9 O 0.1953(7) 0.3589(8) 0.2293(9) 0.133(7) Uani 0.562(14) 1 d PD A 1
O10 O 0.2873(7) 0.4735(5) 0.2684(8) 0.079(5) Uani 0.562(14) 1 d PD A 1
O8A O 0.2197(8) 0.3488(8) 0.3183(9) 0.065(5) Uani 0.438(14) 1 d PDU A 2
O9A O 0.3332(7) 0.4581(7) 0.3355(6) 0.075(5) Uani 0.438(14) 1 d PDU A 2
O10A O 0.2625(9) 0.4441(10) 0.2308(9) 0.085(6) Uani 0.438(14) 1 d PDU A 2
N1 N -0.0098(3) 0.9137(3) 0.8260(3) 0.0247(12) Uani 1 1 d . . .
N2 N 0.0814(3) 0.9984(3) 0.7106(3) 0.0254(12) Uani 1 1 d . . .
N3 N 0.1521(3) 0.9449(3) 0.4848(3) 0.0271(11) Uani 1 1 d . . .
N4 N 0.2028(3) 1.0329(3) 0.4032(3) 0.0331(12) Uani 1 1 d . . .
N5 N 0.0866(3) 1.0762(3) 0.2320(3) 0.0230(11) Uani 1 1 d . . .
N6 N 0.0728(3) 0.9853(3) 0.1202(2) 0.0253(12) Uani 1 1 d . . .
N7 N 1.0248(6) 0.7455(5) 0.0584(5) 0.081(3) Uani 1 1 d . . .
C1 C 0.0354(4) 0.9166(4) 0.8814(3) 0.0349(17) Uani 1 1 d . . .
H1 H 0.0749 0.9638 0.8971 0.042 Uiso 1 1 calc R . .
C2 C 0.0262(4) 0.8532(4) 0.9159(4) 0.0382(17) Uani 1 1 d . . .
H2 H 0.0585 0.8568 0.9555 0.046 Uiso 1 1 calc R . .
C3 C -0.0299(4) 0.7845(4) 0.8927(4) 0.0427(19) Uani 1 1 d . . .
H3 H -0.0363 0.7400 0.9152 0.051 Uiso 1 1 calc R . .
C4 C -0.0765(4) 0.7813(4) 0.8365(4) 0.0414(19) Uani 1 1 d . . .
H4 H -0.1157 0.7342 0.8199 0.050 Uiso 1 1 calc R . .
C5 C -0.0669(4) 0.8466(4) 0.8036(3) 0.0299(15) Uani 1 1 d . . .
C6 C 0.1490(4) 1.0389(3) 0.7412(3) 0.0260(14) Uani 1 1 d . . .
C7 C 0.2101(4) 1.0370(4) 0.7145(4) 0.0357(16) Uani 1 1 d . . .
H7 H 0.2575 1.0659 0.7376 0.043 Uiso 1 1 calc R . .
C8 C 0.2020(4) 0.9927(4) 0.6540(4) 0.0396(17) Uani 1 1 d . . .
H8 H 0.2435 0.9894 0.6358 0.048 Uiso 1 1 calc R . .
C9 C 0.1328(4) 0.9527(4) 0.6196(3) 0.0337(16) Uani 1 1 d . . .
C10 C 0.0740(4) 0.9571(4) 0.6524(3) 0.0283(14) Uani 1 1 d . . .
H10 H 0.0256 0.9283 0.6312 0.034 Uiso 1 1 calc R . .
C11 C 0.1185(4) 0.9029(4) 0.5539(3) 0.0426(18) Uani 1 1 d . . .
H11A H 0.1390 0.8696 0.5641 0.051 Uiso 1 1 calc R . .
H11B H 0.0639 0.8711 0.5467 0.051 Uiso 1 1 calc R . .
C12 C 0.1557(4) 0.9128(4) 0.4185(3) 0.0378(16) Uani 1 1 d . . .
H12 H 0.1388 0.8613 0.4105 0.045 Uiso 1 1 calc R . .
C13 C 0.1871(4) 0.9668(4) 0.3683(4) 0.0395(17) Uani 1 1 d . . .
H13 H 0.1971 0.9613 0.3176 0.047 Uiso 1 1 calc R . .
C14 C 0.1808(3) 1.0176(4) 0.4737(3) 0.0315(14) Uani 1 1 d . . .
H14 H 0.1849 1.0529 0.5102 0.038 Uiso 1 1 calc R . .
C15 C 0.2390(4) 1.1081(4) 0.3702(4) 0.0469(18) Uani 1 1 d . . .
H15A H 0.2861 1.1178 0.3462 0.056 Uiso 1 1 calc R . .
H15B H 0.2522 1.1450 0.4110 0.056 Uiso 1 1 calc R . .
C16 C 0.1923(4) 1.1209(4) 0.3129(3) 0.0338(16) Uani 1 1 d . . .
C17 C 0.2208(4) 1.1909(4) 0.2848(4) 0.0440(19) Uani 1 1 d . . .
H17 H 0.2675 1.2300 0.3022 0.053 Uiso 1 1 calc R . .
C18 C 0.1815(4) 1.2050(4) 0.2309(4) 0.0444(19) Uani 1 1 d . . .
H18 H 0.2004 1.2542 0.2121 0.053 Uiso 1 1 calc R . .
C19 C 0.1147(4) 1.1471(4) 0.2047(3) 0.0309(15) Uani 1 1 d . . .
C20 C 0.1256(4) 1.0655(4) 0.2854(3) 0.0299(15) Uani 1 1 d . . .
H20 H 0.1059 1.0167 0.3054 0.036 Uiso 1 1 calc R . .
C21 C 0.0851(4) 0.9318(4) 0.1456(4) 0.0308(15) Uani 1 1 d . . .
C22 C 0.1399(4) 0.9194(4) 0.1171(4) 0.0360(17) Uani 1 1 d . . .
H22 H 0.1466 0.8803 0.1363 0.043 Uiso 1 1 calc R . .
C23 C 0.1846(4) 0.9643(4) 0.0606(4) 0.0368(17) Uani 1 1 d . . .
H23 H 0.2225 0.9566 0.0400 0.044 Uiso 1 1 calc R . .
C24 C 0.1739(4) 1.0196(4) 0.0347(4) 0.0417(18) Uani 1 1 d . . .
H24 H 0.2048 1.0517 -0.0038 0.050 Uiso 1 1 calc R . .
C25 C 0.1178(3) 1.0288(4) 0.0648(3) 0.0303(15) Uani 1 1 d . . .
H25 H 0.1104 1.0675 0.0457 0.036 Uiso 1 1 calc R . .
C26 C 0.8874(8) 0.6624(9) 0.0971(10) 0.153(6) Uani 1 1 d . . .
H26A H 0.8806 0.6153 0.1172 0.230 Uiso 1 1 calc R . .
H26B H 0.8545 0.6520 0.0539 0.230 Uiso 1 1 calc R . .
H26C H 0.8749 0.6880 0.1357 0.230 Uiso 1 1 calc R . .
C27 C 0.9628(9) 0.7085(7) 0.0748(6) 0.085(3) Uani 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'
O O 0.0106 0.0060 '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'
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
N2 Fe1 N2 95.81(19) 2_675 3_465
N2 Fe1 N2 95.81(19) 2_675 .
N2 Fe1 N2 95.81(18) 3_465 .
N2 Fe1 N1 87.8(2) 2_675 2_675
N2 Fe1 N1 175.7(2) 3_465 2_675
N2 Fe1 N1 81.5(2) . 2_675
N2 Fe1 N1 175.7(2) 2_675 .
N2 Fe1 N1 81.5(2) 3_465 .
N2 Fe1 N1 87.8(2) . .
N1 Fe1 N1 94.99(19) 2_675 .
N2 Fe1 N1 81.5(2) 2_675 3_465
N2 Fe1 N1 87.8(2) 3_465 3_465
N2 Fe1 N1 175.7(2) . 3_465
N1 Fe1 N1 94.99(19) 2_675 3_465
N1 Fe1 N1 94.99(19) . 3_465
N6 Fe2 N6 95.85(19) 3_465 2_675
N6 Fe2 N6 95.85(19) 3_465 .
N6 Fe2 N6 95.85(19) 2_675 .
N6 Fe2 N5 177.6(2) 3_465 .
N6 Fe2 N5 82.1(2) 2_675 .
N6 Fe2 N5 85.5(2) . .
N6 Fe2 N5 82.1(2) 3_465 2_675
N6 Fe2 N5 85.50(19) 2_675 2_675
N6 Fe2 N5 177.6(2) . 2_675
N5 Fe2 N5 96.62(18) . 2_675
N6 Fe2 N5 85.5(2) 3_465 3_465
N6 Fe2 N5 177.6(2) 2_675 3_465
N6 Fe2 N5 82.1(2) . 3_465
N5 Fe2 N5 96.62(18) . 3_465
N5 Fe2 N5 96.62(18) 2_675 3_465
O2 Cl1 O1 109.5(2) . 3_465
O2 Cl1 O1 109.5(2) . 2_675
O1 Cl1 O1 109.5(2) 3_465 2_675
O2 Cl1 O1 109.5(2) . .
O1 Cl1 O1 109.5(2) 3_465 .
O1 Cl1 O1 109.5(2) 2_675 .
O4 Cl2 O5 98.6(16) . .
O4 Cl2 O6 124.2(9) . .
O5 Cl2 O6 107.4(11) . .
O4 Cl2 O3 108.3(6) . .
O5 Cl2 O3 105.1(12) . .
O6 Cl2 O3 111.0(6) . .
O8A Cl3 O10A 123.2(10) . .
O8A Cl3 O8 30.7(8) . .
O10A Cl3 O8 137.5(10) . .
O8A Cl3 O10 124.2(9) . .
O10A Cl3 O10 37.4(8) . .
O8 Cl3 O10 115.7(8) . .
O8A Cl3 O7 115.3(8) . .
O10A Cl3 O7 109.1(8) . .
O8 Cl3 O7 113.3(7) . .
O10 Cl3 O7 120.5(5) . .
O8A Cl3 O9 70.6(10) . .
O10A Cl3 O9 65.3(9) . .
O8 Cl3 O9 100.8(8) . .
O10 Cl3 O9 97.5(7) . .
O7 Cl3 O9 104.5(5) . .
O8A Cl3 O9A 104.1(8) . .
O10A Cl3 O9A 102.4(9) . .
O8 Cl3 O9A 74.2(8) . .
O10 Cl3 O9A 65.7(8) . .
O7 Cl3 O9A 98.6(5) . .
O9 Cl3 O9A 156.3(7) . .
C1 N1 C5 119.6(5) . .
C1 N1 Fe1 126.3(4) . .
C5 N1 Fe1 114.1(4) . .
C10 N2 C6 118.7(5) . .
C10 N2 Fe1 126.8(4) . .
C6 N2 Fe1 114.1(4) . .
C14 N3 C12 108.4(5) . .
C14 N3 C11 127.4(5) . .
C12 N3 C11 124.1(5) . .
C14 N4 C13 108.1(5) . .
C14 N4 C15 124.6(6) . .
C13 N4 C15 127.3(5) . .
C20 N5 C19 117.6(5) . .
C20 N5 Fe2 127.8(4) . .
C19 N5 Fe2 114.0(4) . .
C21 N6 C25 116.7(5) . .
C21 N6 Fe2 115.7(4) . .
C25 N6 Fe2 127.1(4) . .
N1 C1 C2 122.0(6) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 119.5(6) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 118.8(6) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 120.5(7) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 119.7(6) . .
N1 C5 C6 114.1(5) . 3_465
C4 C5 C6 126.0(6) . 3_465
N2 C6 C7 122.1(6) . .
N2 C6 C5 115.4(6) . 2_675
C7 C6 C5 122.5(6) . 2_675
C6 C7 C8 119.1(6) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C7 C8 C9 119.5(6) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C8 C9 C10 116.6(6) . .
C8 C9 C11 123.4(6) . .
C10 C9 C11 119.9(7) . .
N2 C10 C9 123.9(6) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N3 C11 C9 112.5(5) . .
N3 C11 H11A 109.1 . .
C9 C11 H11A 109.1 . .
N3 C11 H11B 109.1 . .
C9 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C13 C12 N3 107.4(6) . .
C13 C12 H12 126.3 . .
N3 C12 H12 126.3 . .
C12 C13 N4 107.4(5) . .
C12 C13 H13 126.3 . .
N4 C13 H13 126.3 . .
N4 C14 N3 108.6(5) . .
N4 C14 H14 125.7 . .
N3 C14 H14 125.7 . .
N4 C15 C16 115.0(5) . .
N4 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
N4 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C17 C16 C20 118.6(6) . .
C17 C16 C15 117.4(6) . .
C20 C16 C15 123.9(6) . .
C16 C17 C18 119.7(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 119.4(7) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
N5 C19 C18 120.8(6) . .
N5 C19 C21 113.8(6) . 2_675
C18 C19 C21 125.4(6) . 2_675
N5 C20 C16 123.8(6) . .
N5 C20 H20 118.1 . .
C16 C20 H20 118.1 . .
N6 C21 C22 123.0(6) . .
N6 C21 C19 113.5(6) . 3_465
C22 C21 C19 123.4(6) . 3_465
C23 C22 C21 118.9(7) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C24 C23 C22 119.2(6) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C25 119.3(6) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
N6 C25 C24 122.9(7) . .
N6 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N7 C27 C26 178.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.984(5) 2_675
Fe1 N2 1.984(5) 3_465
Fe1 N2 1.984(5) .
Fe1 N1 1.987(5) 2_675
Fe1 N1 1.987(5) .
Fe1 N1 1.987(5) 3_465
Fe2 N6 1.956(5) 3_465
Fe2 N6 1.956(5) 2_675
Fe2 N6 1.956(5) .
Fe2 N5 1.964(5) .
Fe2 N5 1.964(5) 2_675
Fe2 N5 1.964(5) 3_465
Cl1 O2 1.397(10) .
Cl1 O1 1.426(5) 3_465
Cl1 O1 1.426(5) 2_675
Cl1 O1 1.426(5) .
Cl2 O4 1.264(9) .
Cl2 O5 1.276(11) .
Cl2 O6 1.289(8) .
Cl2 O3 1.404(7) .
Cl3 O8A 1.313(12) .
Cl3 O10A 1.323(13) .
Cl3 O8 1.376(11) .
Cl3 O10 1.410(9) .
Cl3 O7 1.418(5) .
Cl3 O9 1.622(10) .
Cl3 O9A 1.625(11) .
N1 C1 1.342(8) .
N1 C5 1.358(8) .
N2 C10 1.307(8) .
N2 C6 1.335(8) .
N3 C14 1.326(8) .
N3 C12 1.380(7) .
N3 C11 1.471(8) .
N4 C14 1.326(8) .
N4 C13 1.386(8) .
N4 C15 1.470(8) .
N5 C20 1.338(8) .
N5 C19 1.369(8) .
N6 C21 1.333(8) .
N6 C25 1.349(7) .
N7 C27 1.155(14) .
C1 C2 1.373(9) .
C1 H1 0.9500 .
C2 C3 1.374(10) .
C2 H2 0.9500 .
C3 C4 1.372(10) .
C3 H3 0.9500 .
C4 C5 1.394(9) .
C4 H4 0.9500 .
C5 C6 1.461(9) 3_465
C6 C7 1.370(9) .
C6 C5 1.461(9) 2_675
C7 C8 1.374(9) .
C7 H7 0.9500 .
C8 C9 1.388(10) .
C8 H8 0.9500 .
C9 C10 1.394(9) .
C9 C11 1.493(9) .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.325(9) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.521(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.355(9) .
C16 C20 1.369(9) .
C17 C18 1.383(9) .
C17 H17 0.9500 .
C18 C19 1.382(9) .
C18 H18 0.9500 .
C19 C21 1.478(9) 2_675
C20 H20 0.9500 .
C21 C22 1.379(9) .
C21 C19 1.478(9) 3_465
C22 C23 1.371(9) .
C22 H22 0.9500 .
C23 C24 1.350(10) .
C23 H23 0.9500 .
C24 C25 1.376(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.418(19) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
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
C1 H1 N1 0.95 2.56 3.089(8) 115.4 2_675
C25 H25 N6 0.95 2.58 3.095(8) 114.0 2_675
C10 H10 N2 0.95 2.58 3.110(8) 115.5 3_465
C10 H10 O10 0.95 2.25 2.986(13) 133.8 4_455
C11 H11B O10 0.99 2.21 3.081(13) 146.0 4_455
C13 H13 O4 0.95 2.32 3.020(11) 129.7 6_464
C14 H14 O10 0.95 2.49 3.436(17) 177.5 5_565
C12 H12 O8 0.95 2.40 3.300(15) 157.9 3_565
C18 H18 O7 0.95 2.54 3.257(9) 131.9 1_565
C18 H18 O9 0.95 2.24 3.048(14) 142.4 1_565
C22 H22 O9 0.95 2.43 3.325(13) 157.8 3_565
C10 H10 O2 0.95 2.52 3.010(9) 112.1 .
C20 H20 N4 0.95 2.55 2.918(8) 103.2 .
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_4
N2 Fe1 N1 C1 -135(3) 2_675 .
N2 Fe1 N1 C1 173.8(5) 3_465 .
N2 Fe1 N1 C1 77.6(5) . .
N1 Fe1 N1 C1 -3.7(5) 2_675 .
N1 Fe1 N1 C1 -99.2(4) 3_465 .
N2 Fe1 N1 C5 48(3) 2_675 .
N2 Fe1 N1 C5 -3.8(4) 3_465 .
N2 Fe1 N1 C5 -100.0(4) . .
N1 Fe1 N1 C5 178.7(4) 2_675 .
N1 Fe1 N1 C5 83.3(5) 3_465 .
N2 Fe1 N2 C10 -92.8(4) 2_675 .
N2 Fe1 N2 C10 3.6(5) 3_465 .
N1 Fe1 N2 C10 -179.7(5) 2_675 .
N1 Fe1 N2 C10 84.9(5) . .
N1 Fe1 N2 C10 -144(3) 3_465 .
N2 Fe1 N2 C6 94.3(5) 2_675 .
N2 Fe1 N2 C6 -169.3(4) 3_465 .
N1 Fe1 N2 C6 7.4(4) 2_675 .
N1 Fe1 N2 C6 -88.0(4) . .
N1 Fe1 N2 C6 43(3) 3_465 .
N6 Fe2 N5 C20 158(5) 3_465 .
N6 Fe2 N5 C20 -173.1(5) 2_675 .
N6 Fe2 N5 C20 -76.6(5) . .
N5 Fe2 N5 C20 102.4(4) 2_675 .
N5 Fe2 N5 C20 4.9(5) 3_465 .
N6 Fe2 N5 C19 -31(5) 3_465 .
N6 Fe2 N5 C19 -2.4(4) 2_675 .
N6 Fe2 N5 C19 94.2(4) . .
N5 Fe2 N5 C19 -86.9(5) 2_675 .
N5 Fe2 N5 C19 175.6(4) 3_465 .
N6 Fe2 N6 C21 -88.7(5) 3_465 .
N6 Fe2 N6 C21 174.8(4) 2_675 .
N5 Fe2 N6 C21 93.2(4) . .
N5 Fe2 N6 C21 -60(5) 2_675 .
N5 Fe2 N6 C21 -4.1(4) 3_465 .
N6 Fe2 N6 C25 99.9(4) 3_465 .
N6 Fe2 N6 C25 3.4(5) 2_675 .
N5 Fe2 N6 C25 -78.1(5) . .
N5 Fe2 N6 C25 128(5) 2_675 .
N5 Fe2 N6 C25 -175.5(5) 3_465 .
C5 N1 C1 C2 0.8(9) . .
Fe1 N1 C1 C2 -176.6(5) . .
N1 C1 C2 C3 1.1(11) . .
C1 C2 C3 C4 -1.5(11) . .
C2 C3 C4 C5 0.1(11) . .
C1 N1 C5 C4 -2.2(9) . .
Fe1 N1 C5 C4 175.5(5) . .
C1 N1 C5 C6 -177.8(5) . 3_465
Fe1 N1 C5 C6 -0.1(7) . 3_465
C3 C4 C5 N1 1.8(10) . .
C3 C4 C5 C6 176.9(7) . 3_465
C10 N2 C6 C7 -1.6(9) . .
Fe1 N2 C6 C7 171.9(5) . .
C10 N2 C6 C5 177.0(5) . 2_675
Fe1 N2 C6 C5 -9.5(7) . 2_675
N2 C6 C7 C8 0.7(9) . .
C5 C6 C7 C8 -177.8(6) 2_675 .
C6 C7 C8 C9 2.0(10) . .
C7 C8 C9 C10 -3.7(9) . .
C7 C8 C9 C11 -179.7(6) . .
C6 N2 C10 C9 -0.2(9) . .
Fe1 N2 C10 C9 -172.8(5) . .
C8 C9 C10 N2 2.9(10) . .
C11 C9 C10 N2 179.0(6) . .
C14 N3 C11 C9 -11.9(10) . .
C12 N3 C11 C9 171.1(6) . .
C8 C9 C11 N3 -72.5(8) . .
C10 C9 C11 N3 111.6(7) . .
C14 N3 C12 C13 0.4(7) . .
C11 N3 C12 C13 177.9(6) . .
N3 C12 C13 N4 -0.3(7) . .
C14 N4 C13 C12 0.2(7) . .
C15 N4 C13 C12 178.8(6) . .
C13 N4 C14 N3 0.0(7) . .
C15 N4 C14 N3 -178.6(5) . .
C12 N3 C14 N4 -0.3(7) . .
C11 N3 C14 N4 -177.7(6) . .
C14 N4 C15 C16 -111.5(7) . .
C13 N4 C15 C16 70.2(8) . .
N4 C15 C16 C17 175.2(6) . .
N4 C15 C16 C20 -8.3(10) . .
C20 C16 C17 C18 1.5(11) . .
C15 C16 C17 C18 178.2(7) . .
C16 C17 C18 C19 -1.9(11) . .
C20 N5 C19 C18 0.9(9) . .
Fe2 N5 C19 C18 -170.9(5) . .
C20 N5 C19 C21 179.5(5) . 2_675
Fe2 N5 C19 C21 7.7(6) . 2_675
C17 C18 C19 N5 0.7(10) . .
C17 C18 C19 C21 -177.7(7) . 2_675
C19 N5 C20 C16 -1.4(9) . .
Fe2 N5 C20 C16 169.1(5) . .
C17 C16 C20 N5 0.2(10) . .
C15 C16 C20 N5 -176.3(6) . .
C25 N6 C21 C22 -0.9(9) . .
Fe2 N6 C21 C22 -173.2(5) . .
C25 N6 C21 C19 -178.5(5) . 3_465
Fe2 N6 C21 C19 9.2(7) . 3_465
N6 C21 C22 C23 0.7(10) . .
C19 C21 C22 C23 178.0(6) 3_465 .
C21 C22 C23 C24 0.3(10) . .
C22 C23 C24 C25 -1.0(10) . .
C21 N6 C25 C24 0.2(8) . .
Fe2 N6 C25 C24 171.5(5) . .
C23 C24 C25 N6 0.7(10) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139136735
