#------------------------------------------------------------------------------
#$Date: 2023-08-06 00:58:18 +0300 (Sun, 06 Aug 2023) $
#$Revision: 285565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131981.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_7131981
loop_
_publ_author_name
'BARRIOS MORENO, LEONI ALEJANDRA ALEJANDRA'
'Teat, Simon'
'Roubeau, Olivier'
'Aromi, Guillem'
_publ_section_title
;
 A Supramolecular Helicate with Two Independent Fe(II) Switchable Centres
 and a [Fe(anilate)3]3− Guest
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02278A
_journal_year                    2023
_chemical_formula_moiety         'C84 H60 Fe2 N18, C18 H6 Fe O12, B F4'
_chemical_formula_sum            'C102 H66 B F4 Fe3 N18 O12'
_chemical_formula_weight         1990.08
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-07-19 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6790(3)
_cell_length_b                   21.6790(3)
_cell_length_c                   21.6790(3)
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.72
_cell_volume                     10188.7(2)
_computing_cell_refinement       'Bruker SAINT v8.40'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.40'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.040
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             4076
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 2712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0299
_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)+(0.0559P)²+0.8204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6123
_reflns_number_total             6488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02278a4.cif
_cod_data_source_block           lb2205-290K
_cod_original_cell_volume        10188.7(4)
_cod_database_code               7131981
_shelx_shelxl_version_number     2017/1
_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_min   0.939
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+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
Fe1 Fe 0.70202(2) 0.29798(2) 0.79798(2) 0.04804(16) Uani 1 3 d S T P . .
Fe2 Fe 0.42090(2) 0.57910(2) 1.07910(2) 0.05010(16) Uani 1 3 d S T P . .
N1 N 0.76630(11) 0.33199(10) 0.74108(10) 0.0552(5) Uani 1 1 d . . . . .
N2 N 0.73896(10) 0.36052(10) 0.85200(10) 0.0521(5) Uani 1 1 d . . . . .
N3 N 0.73488(10) 0.37608(11) 0.91188(10) 0.0528(5) Uani 1 1 d D . . . .
H3 H 0.7004(13) 0.3630(17) 0.9302(16) 0.079 Uiso 1 1 d D U . . .
N4 N 0.52912(10) 0.49362(12) 1.11525(10) 0.0553(5) Uani 1 1 d D . . . .
H4 H 0.5514(16) 0.4996(17) 1.0833(14) 0.083 Uiso 1 1 d D U . . .
N5 N 0.46939(10) 0.51109(11) 1.11644(10) 0.0544(5) Uani 1 1 d . . . . .
N6 N 0.35933(11) 0.54489(12) 1.14057(12) 0.0632(6) Uani 1 1 d . . . . .
C1 C 0.77683(16) 0.31564(15) 0.68273(13) 0.0664(7) Uani 1 1 d . . . . .
H1A H 0.751233 0.286443 0.664498 0.080 Uiso 1 1 calc R U . . .
C2 C 0.82439(19) 0.34052(18) 0.64838(16) 0.0838(10) Uani 1 1 d . . . . .
H2A H 0.831179 0.327430 0.608093 0.101 Uiso 1 1 calc R U . . .
C3 C 0.8614(2) 0.38462(19) 0.67426(18) 0.0888(11) Uani 1 1 d . . . . .
H3A H 0.893201 0.402192 0.651470 0.107 Uiso 1 1 calc R U . . .
C4 C 0.85130(18) 0.40271(17) 0.73393(17) 0.0777(9) Uani 1 1 d . . . . .
H4A H 0.875975 0.432597 0.752329 0.093 Uiso 1 1 calc R U . . .
C5 C 0.80330(14) 0.37530(13) 0.76625(13) 0.0586(6) Uani 1 1 d . . . . .
C6 C 0.78889(13) 0.38878(13) 0.83039(13) 0.0570(6) Uani 1 1 d . . . . .
C7 C 0.81696(13) 0.42313(15) 0.87605(15) 0.0641(7) Uani 1 1 d . . . . .
H7A H 0.852491 0.446899 0.872477 0.077 Uiso 1 1 calc R U . . .
C8 C 0.78152(12) 0.41488(13) 0.92782(13) 0.0578(6) Uani 1 1 d . . . . .
C9 C 0.78909(13) 0.44006(14) 0.99014(14) 0.0623(7) Uani 1 1 d . . . . .
C10 C 0.83641(17) 0.4813(2) 1.00165(19) 0.0904(11) Uani 1 1 d . . . . .
H10A H 0.862326 0.493737 0.969807 0.108 Uiso 1 1 calc R U . . .
C11 C 0.8450(2) 0.5040(3) 1.0605(2) 0.1177(18) Uani 1 1 d . . . . .
H11A H 0.876489 0.532156 1.068074 0.141 Uiso 1 1 calc R U . . .
C12 C 0.80774(19) 0.4853(3) 1.10765(19) 0.1068(16) Uani 1 1 d . . . . .
H12A H 0.815198 0.499648 1.147383 0.128 Uiso 1 1 calc R U . . .
C13 C 0.75914(15) 0.44545(18) 1.09739(14) 0.0751(9) Uani 1 1 d . . . . .
C14 C 0.75085(13) 0.42285(15) 1.03775(14) 0.0642(7) Uani 1 1 d . . . . .
H14A H 0.718719 0.395509 1.029982 0.077 Uiso 1 1 calc R U . . .
C15 C 0.71307(15) 0.43123(18) 1.14532(14) 0.0746(9) Uani 1 1 d . . . . .
C16 C 0.7282(2) 0.4070(3) 1.20250(18) 0.1075(16) Uani 1 1 d . . . . .
H16A H 0.769060 0.398077 1.211887 0.129 Uiso 1 1 calc R U . . .
C17 C 0.6832(2) 0.3964(3) 1.24491(19) 0.1192(18) Uani 1 1 d . . . . .
H17A H 0.693772 0.379749 1.282992 0.143 Uiso 1 1 calc R U . . .
C18 C 0.6220(2) 0.4098(2) 1.23272(17) 0.0978(13) Uani 1 1 d . . . . .
H18A H 0.591722 0.401620 1.262004 0.117 Uiso 1 1 calc R U . . .
C19 C 0.60615(15) 0.43579(16) 1.17558(13) 0.0667(8) Uani 1 1 d . . . . .
C20 C 0.65155(14) 0.44461(15) 1.13296(13) 0.0655(7) Uani 1 1 d . . . . .
H20A H 0.641036 0.460088 1.094354 0.079 Uiso 1 1 calc R U . . .
C21 C 0.54283(14) 0.45752(14) 1.16444(13) 0.0599(7) Uani 1 1 d . . . . .
C22 C 0.48980(15) 0.45254(15) 1.19876(14) 0.0664(7) Uani 1 1 d . . . . .
H22A H 0.484535 0.430841 1.235392 0.080 Uiso 1 1 calc R U . . .
C23 C 0.44607(14) 0.48643(13) 1.16755(13) 0.0584(6) Uani 1 1 d . . . . .
C24 C 0.38203(14) 0.50284(15) 1.18014(15) 0.0657(7) Uani 1 1 d . . . . .
C25 C 0.34825(19) 0.47870(19) 1.2279(2) 0.0910(11) Uani 1 1 d . . . . .
H25A H 0.365618 0.450443 1.255130 0.109 Uiso 1 1 calc R U . . .
C26 C 0.2879(2) 0.4975(2) 1.2345(2) 0.1091(15) Uani 1 1 d . . . . .
H26A H 0.263837 0.481748 1.266370 0.131 Uiso 1 1 calc R U . . .
C27 C 0.2635(2) 0.5389(2) 1.1946(2) 0.1081(15) Uani 1 1 d . . . . .
H27A H 0.222749 0.551633 1.198445 0.130 Uiso 1 1 calc R U . . .
C28 C 0.30017(16) 0.56179(19) 1.14822(19) 0.0833(10) Uani 1 1 d . . . . .
H28A H 0.283294 0.590244 1.120906 0.100 Uiso 1 1 calc R U . . .
Fe3 Fe 0.56317(2) 0.43683(2) 0.93683(2) 0.05545(17) Uani 1 3 d S T P . .
O1 O 0.61546(8) 0.36838(9) 0.97000(8) 0.0528(4) Uani 1 1 d . . . . .
O2 O 0.50424(8) 0.40614(9) 1.00009(9) 0.0553(4) Uani 1 1 d . . . . .
O3 O 0.60392(15) 0.21497(19) 1.12143(17) 0.1373(16) Uani 1 1 d . . . . .
O4 O 0.48824(16) 0.2509(2) 1.14720(18) 0.1534(19) Uani 1 1 d . . . . .
C29 C 0.58963(12) 0.33855(13) 1.01515(12) 0.0546(6) Uani 1 1 d . . . . .
C30 C 0.52552(12) 0.35942(13) 1.03109(13) 0.0559(6) Uani 1 1 d . . . . .
C31 C 0.49213(15) 0.32966(18) 1.07472(15) 0.0757(9) Uani 1 1 d . . . . .
H31A H 0.452001 0.342545 1.082695 0.091 Uiso 1 1 calc R U . . .
C32 C 0.51652(17) 0.2798(2) 1.10825(17) 0.0918(12) Uani 1 1 d . . . . .
C33 C 0.58333(17) 0.2585(2) 1.09270(17) 0.0856(11) Uani 1 1 d . . . . .
C34 C 0.61607(14) 0.29160(16) 1.04618(14) 0.0681(8) Uani 1 1 d . . . . .
H34A H 0.656519 0.280565 1.037082 0.082 Uiso 1 1 calc R U . . .
B1 B 0.8554(9) 0.1417(13) 0.6439(10) 0.093(3) Uani 0.3333 1 d D U P A -1
F1 F 0.9122(9) 0.1201(14) 0.6566(10) 0.159(9) Uani 0.3333 1 d D U P A -1
F2 F 0.8382(17) 0.1728(17) 0.6943(7) 0.202(13) Uani 0.3333 1 d D U P A -1
F3 F 0.8552(16) 0.1833(16) 0.5979(15) 0.151(15) Uani 0.3333 1 d D U P A -1
F4 F 0.8155(17) 0.0961(13) 0.631(2) 0.130(11) Uani 0.3333 1 d D U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N2 Fe1 N2 96.50(9) 10_646 7_665 ?
N2 Fe1 N2 96.50(9) 10_646 . ?
N2 Fe1 N2 96.50(9) 7_665 . ?
N2 Fe1 N1 80.16(9) 10_646 10_646 ?
N2 Fe1 N1 90.55(9) 7_665 10_646 ?
N2 Fe1 N1 172.52(9) . 10_646 ?
N2 Fe1 N1 172.52(9) 10_646 7_665 ?
N2 Fe1 N1 80.16(9) 7_665 7_665 ?
N2 Fe1 N1 90.55(9) . 7_665 ?
N1 Fe1 N1 93.13(9) 10_646 7_665 ?
N2 Fe1 N1 90.56(9) 10_646 . ?
N2 Fe1 N1 172.52(9) 7_665 . ?
N2 Fe1 N1 80.16(9) . . ?
N1 Fe1 N1 93.12(9) 10_646 . ?
N1 Fe1 N1 93.12(9) 7_665 . ?
N5 Fe2 N5 97.23(9) 7_665 10_646 ?
N5 Fe2 N5 97.22(9) 7_665 . ?
N5 Fe2 N5 97.23(9) 10_646 . ?
N5 Fe2 N6 91.49(10) 7_665 . ?
N5 Fe2 N6 170.89(10) 10_646 . ?
N5 Fe2 N6 78.97(10) . . ?
N5 Fe2 N6 170.89(10) 7_665 10_646 ?
N5 Fe2 N6 78.97(10) 10_646 10_646 ?
N5 Fe2 N6 91.49(10) . 10_646 ?
N6 Fe2 N6 92.78(10) . 10_646 ?
N5 Fe2 N6 78.97(10) 7_665 7_665 ?
N5 Fe2 N6 91.49(10) 10_646 7_665 ?
N5 Fe2 N6 170.89(10) . 7_665 ?
N6 Fe2 N6 92.78(10) . 7_665 ?
N6 Fe2 N6 92.78(10) 10_646 7_665 ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Fe1 127.3(2) . . ?
C5 N1 Fe1 114.88(19) . . ?
C6 N2 N3 106.2(2) . . ?
C6 N2 Fe1 116.14(19) . . ?
N3 N2 Fe1 136.29(18) . . ?
N2 N3 C8 110.6(2) . . ?
N2 N3 H3 114(2) . . ?
C8 N3 H3 135(2) . . ?
N5 N4 C21 110.9(2) . . ?
N5 N4 H4 121(3) . . ?
C21 N4 H4 127(3) . . ?
C23 N5 N4 105.5(2) . . ?
C23 N5 Fe2 115.9(2) . . ?
N4 N5 Fe2 135.19(18) . . ?
C28 N6 C24 117.1(3) . . ?
C28 N6 Fe2 127.6(2) . . ?
C24 N6 Fe2 115.2(2) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 113.5(2) . . ?
C4 C5 C6 123.9(3) . . ?
N2 C6 C7 110.8(3) . . ?
N2 C6 C5 114.8(3) . . ?
C7 C6 C5 134.4(3) . . ?
C8 C7 C6 105.6(3) . . ?
C8 C7 H7A 127.2 . . ?
C6 C7 H7A 127.2 . . ?
N3 C8 C7 106.8(2) . . ?
N3 C8 C9 123.2(3) . . ?
C7 C8 C9 130.0(3) . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 C8 121.5(3) . . ?
C10 C9 C8 119.3(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 C15 122.3(3) . . ?
C14 C13 C15 119.5(3) . . ?
C9 C14 C13 121.5(3) . . ?
C9 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 C13 123.4(3) . . ?
C20 C15 C13 118.1(3) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C21 121.2(3) . . ?
C18 C19 C21 120.1(3) . . ?
C19 C20 C15 122.2(3) . . ?
C19 C20 H20A 118.9 . . ?
C15 C20 H20A 118.9 . . ?
N4 C21 C22 106.7(3) . . ?
N4 C21 C19 121.2(3) . . ?
C22 C21 C19 131.8(3) . . ?
C21 C22 C23 105.5(3) . . ?
C21 C22 H22A 127.2 . . ?
C23 C22 H22A 127.2 . . ?
N5 C23 C22 111.2(3) . . ?
N5 C23 C24 114.8(3) . . ?
C22 C23 C24 133.9(3) . . ?
N6 C24 C25 123.0(3) . . ?
N6 C24 C23 113.2(3) . . ?
C25 C24 C23 123.8(3) . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
N6 C28 C27 122.9(4) . . ?
N6 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
O2 Fe3 O2 90.16(8) 7_665 10_646 ?
O2 Fe3 O2 90.16(8) 7_665 . ?
O2 Fe3 O2 90.16(8) 10_646 . ?
O2 Fe3 O1 170.82(7) 7_665 . ?
O2 Fe3 O1 95.22(8) 10_646 . ?
O2 Fe3 O1 82.41(7) . . ?
O2 Fe3 O1 82.42(7) 7_665 7_665 ?
O2 Fe3 O1 170.82(7) 10_646 7_665 ?
O2 Fe3 O1 95.22(8) . 7_665 ?
O1 Fe3 O1 92.85(8) . 7_665 ?
O2 Fe3 O1 95.23(8) 7_665 10_646 ?
O2 Fe3 O1 82.42(7) 10_646 10_646 ?
O2 Fe3 O1 170.82(7) . 10_646 ?
O1 Fe3 O1 92.86(8) . 10_646 ?
O1 Fe3 O1 92.85(8) 7_665 10_646 ?
C29 O1 Fe3 113.30(16) . . ?
C30 O2 Fe3 112.91(16) . . ?
O1 C29 C34 124.6(3) . . ?
O1 C29 C30 115.0(2) . . ?
C34 C29 C30 120.4(3) . . ?
O2 C30 C31 122.9(3) . . ?
O2 C30 C29 116.4(2) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C32 121.8(3) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
O4 C32 C31 124.4(3) . . ?
O4 C32 C33 117.7(3) . . ?
C31 C32 C33 117.8(3) . . ?
O3 C33 C34 124.8(3) . . ?
O3 C33 C32 117.5(3) . . ?
C34 C33 C32 117.8(3) . . ?
C29 C34 C33 121.4(3) . . ?
C29 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
F2 B1 F4 111(2) . . ?
F2 B1 F3 106(2) . . ?
F4 B1 F3 110(3) . . ?
F2 B1 F1 105.3(18) . . ?
F4 B1 F1 112(3) . . ?
F3 B1 F1 113(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 N2 1.962(2) 10_646 ?
Fe1 N2 1.962(2) 7_665 ?
Fe1 N2 1.962(2) . ?
Fe1 N1 2.002(2) 10_646 ?
Fe1 N1 2.002(2) 7_665 ?
Fe1 N1 2.002(2) . ?
Fe2 N5 1.983(2) 7_665 ?
Fe2 N5 1.983(2) 10_646 ?
Fe2 N5 1.983(2) . ?
Fe2 N6 2.027(2) . ?
Fe2 N6 2.027(2) 10_646 ?
Fe2 N6 2.027(2) 7_665 ?
N1 C1 1.333(4) . ?
N1 C5 1.350(4) . ?
N2 C6 1.329(3) . ?
N2 N3 1.344(3) . ?
N3 C8 1.360(4) . ?
N3 H3 0.89(2) . ?
N4 N5 1.349(3) . ?
N4 C21 1.356(4) . ?
N4 H4 0.85(2) . ?
N5 C23 1.330(4) . ?
N6 C28 1.344(4) . ?
N6 C24 1.345(4) . ?
C1 C2 1.381(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.455(4) . ?
C6 C7 1.380(4) . ?
C7 C8 1.372(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.466(4) . ?
C9 C14 1.375(4) . ?
C9 C10 1.384(5) . ?
C10 C11 1.380(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.365(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.394(4) . ?
C13 C15 1.474(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C20 1.391(4) . ?
C16 C17 1.361(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.404(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.363(4) . ?
C19 C21 1.471(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(4) . ?
C22 C23 1.377(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.459(4) . ?
C24 C25 1.372(5) . ?
C25 C26 1.378(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.354(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.373(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
Fe3 O2 1.9887(18) 7_665 ?
Fe3 O2 1.9887(18) 10_646 ?
Fe3 O2 1.9887(18) . ?
Fe3 O1 2.0012(18) . ?
Fe3 O1 2.0012(18) 7_665 ?
Fe3 O1 2.0012(18) 10_646 ?
O1 C29 1.300(3) . ?
O2 C30 1.300(3) . ?
O3 C33 1.215(4) . ?
O4 C32 1.218(5) . ?
C29 C34 1.348(4) . ?
C29 C30 1.502(4) . ?
C30 C31 1.354(4) . ?
C31 C32 1.405(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.558(5) . ?
C33 C34 1.427(5) . ?
C34 H34A 0.9300 . ?
B1 F2 1.336(14) . ?
B1 F4 1.341(15) . ?
B1 F3 1.344(15) . ?
B1 F1 1.348(14) . ?
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
N3 H3 O1 0.89(2) 2.04(3) 2.884(3) 158(3) . yes
N4 H4 O2 0.85(2) 2.11(2) 2.950(3) 168(3) 10_646 yes
