#------------------------------------------------------------------------------
#$Date: 2023-08-06 00:58:18 +0300 (Sun, 06 Aug 2023) $
#$Revision: 285565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131978.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_7131978
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                   21.7017(3)
_cell_length_b                   21.7017(3)
_cell_length_c                   21.7017(3)
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.72
_cell_volume                     10220.7(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      325(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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            140083
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.209
_diffrn_reflns_theta_max         26.091
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.293
_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         0.283
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details
;
 Flack x determined using 2594 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0292
_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)+(0.0546P)²+0.6667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5904
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02278a4.cif
_cod_data_source_block           lb2205-325K
_cod_original_cell_volume        10220.7(4)
_cod_database_code               7131978
_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   0.940
_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 0.54806(2) 0.45194(2) 0.95194(2) 0.05483(17) Uani 1 3 d S T P . .
Fe2 Fe 0.82898(2) 0.17102(2) 0.67102(2) 0.05730(17) Uani 1 3 d S T P . .
N1 N 0.58218(11) 0.51691(12) 1.00854(10) 0.0638(5) Uani 1 1 d . . . . .
N2 N 0.61057(11) 0.48910(10) 0.89769(10) 0.0593(5) Uani 1 1 d . . . . .
N3 N 0.62615(11) 0.48483(11) 0.83779(11) 0.0607(5) Uani 1 1 d . . . . .
H3 H 0.6136(18) 0.4502(18) 0.8177(18) 0.091 Uiso 1 1 d . U . . .
N4 N 0.74218(13) 0.27935(11) 0.63412(11) 0.0644(6) Uani 1 1 d D . . . .
H4 H 0.7489(18) 0.3016(16) 0.6669(14) 0.097 Uiso 1 1 d D U . . .
N5 N 0.75984(12) 0.21977(11) 0.63298(11) 0.0637(6) Uani 1 1 d . . . . .
N6 N 0.79435(13) 0.10956(12) 0.60778(13) 0.0741(6) Uani 1 1 d . . . . .
C1 C 0.56609(16) 0.52786(17) 1.06682(14) 0.0776(8) Uani 1 1 d . . . . .
H1A H 0.537069 0.502281 1.085254 0.093 Uiso 1 1 calc R U . . .
C2 C 0.59063(19) 0.5754(2) 1.10086(17) 0.0978(12) Uani 1 1 d . . . . .
H2A H 0.577511 0.582422 1.141052 0.117 Uiso 1 1 calc R U . . .
C3 C 0.6346(2) 0.6123(2) 1.07471(19) 0.1039(13) Uani 1 1 d . . . . .
H3A H 0.652125 0.644273 1.097179 0.125 Uiso 1 1 calc R U . . .
C4 C 0.65267(18) 0.60160(19) 1.01515(18) 0.0904(10) Uani 1 1 d . . . . .
H4A H 0.682638 0.626018 0.996656 0.108 Uiso 1 1 calc R U . . .
C5 C 0.62532(14) 0.55371(15) 0.98311(14) 0.0677(7) Uani 1 1 d . . . . .
C6 C 0.63868(13) 0.53912(13) 0.91907(14) 0.0650(7) Uani 1 1 d . . . . .
C7 C 0.67282(15) 0.56707(14) 0.87333(15) 0.0729(8) Uani 1 1 d . . . . .
H7A H 0.696431 0.602670 0.876751 0.087 Uiso 1 1 calc R U . . .
C8 C 0.66470(14) 0.53142(12) 0.82167(14) 0.0666(7) Uani 1 1 d . . . . .
C9 C 0.68978(15) 0.53887(13) 0.75935(14) 0.0716(8) Uani 1 1 d . . . . .
C10 C 0.7313(2) 0.58590(18) 0.7481(2) 0.1038(13) Uani 1 1 d . . . . .
H10A H 0.743890 0.611636 0.779926 0.125 Uiso 1 1 calc R U . . .
C11 C 0.7538(3) 0.5944(2) 0.6892(2) 0.135(2) Uani 1 1 d . . . . .
H11A H 0.781990 0.625780 0.681531 0.162 Uiso 1 1 calc R U . . .
C12 C 0.7352(3) 0.5572(2) 0.6425(2) 0.1229(18) Uani 1 1 d . . . . .
H12A H 0.749795 0.564400 0.602844 0.147 Uiso 1 1 calc R U . . .
C13 C 0.6951(2) 0.50904(15) 0.65249(15) 0.0864(10) Uani 1 1 d . . . . .
C14 C 0.67278(16) 0.50080(14) 0.71191(14) 0.0736(8) Uani 1 1 d . . . . .
H14A H 0.645586 0.468609 0.719715 0.088 Uiso 1 1 calc R U . . .
C15 C 0.68079(19) 0.46312(15) 0.60452(14) 0.0848(10) Uani 1 1 d . . . . .
C16 C 0.6561(3) 0.4782(2) 0.54754(19) 0.1225(18) Uani 1 1 d . . . . .
H16A H 0.646813 0.518979 0.538365 0.147 Uiso 1 1 calc R U . . .
C17 C 0.6456(3) 0.4333(2) 0.5050(2) 0.135(2) Uani 1 1 d . . . . .
H17A H 0.628828 0.444014 0.467039 0.162 Uiso 1 1 calc R U . . .
C18 C 0.6591(3) 0.3724(2) 0.51671(18) 0.1117(15) Uani 1 1 d . . . . .
H18A H 0.651113 0.342238 0.487312 0.134 Uiso 1 1 calc R U . . .
C19 C 0.68513(17) 0.35656(15) 0.57368(14) 0.0763(8) Uani 1 1 d . . . . .
C20 C 0.69432(16) 0.40178(15) 0.61640(14) 0.0751(8) Uani 1 1 d . . . . .
H20A H 0.710173 0.391121 0.654758 0.090 Uiso 1 1 calc R U . . .
C21 C 0.70700(15) 0.29337(15) 0.58462(13) 0.0686(7) Uani 1 1 d . . . . .
C22 C 0.70281(15) 0.24058(16) 0.54996(15) 0.0759(8) Uani 1 1 d . . . . .
H22A H 0.681834 0.235514 0.512941 0.091 Uiso 1 1 calc R U . . .
C23 C 0.73615(14) 0.19671(15) 0.58147(14) 0.0669(7) Uani 1 1 d . . . . .
C24 C 0.75281(16) 0.13282(15) 0.56832(15) 0.0762(8) Uani 1 1 d . . . . .
C25 C 0.7290(2) 0.0998(2) 0.5200(2) 0.1064(13) Uani 1 1 d . . . . .
H25A H 0.701181 0.117523 0.492706 0.128 Uiso 1 1 calc R U . . .
C26 C 0.7475(3) 0.0397(2) 0.5132(3) 0.1292(18) Uani 1 1 d . . . . .
H26A H 0.731773 0.015984 0.481124 0.155 Uiso 1 1 calc R U . . .
C27 C 0.7887(3) 0.0147(2) 0.5530(3) 0.1275(18) Uani 1 1 d . . . . .
H27A H 0.801311 -0.026054 0.548709 0.153 Uiso 1 1 calc R U . . .
C28 C 0.8112(2) 0.05054(17) 0.5996(2) 0.0969(11) Uani 1 1 d . . . . .
H28A H 0.839445 0.033337 0.626836 0.116 Uiso 1 1 calc R U . . .
Fe3 Fe 0.68672(2) 0.31328(2) 0.81328(2) 0.06165(18) Uani 1 3 d S T P . .
O1 O 0.61822(9) 0.36515(8) 0.78012(9) 0.0597(4) Uani 1 1 d . . . . .
O2 O 0.65604(9) 0.25401(8) 0.75052(9) 0.0626(4) Uani 1 1 d . . . . .
O3 O 0.4664(2) 0.35361(16) 0.62771(18) 0.1553(18) Uani 1 1 d . . . . .
O4 O 0.5028(2) 0.23799(17) 0.60213(19) 0.174(2) Uani 1 1 d . . . . .
C29 C 0.58873(14) 0.33924(13) 0.73488(13) 0.0612(6) Uani 1 1 d . . . . .
C30 C 0.60970(13) 0.27517(13) 0.71917(13) 0.0626(6) Uani 1 1 d . . . . .
C31 C 0.58044(18) 0.24200(16) 0.67536(16) 0.0848(10) Uani 1 1 d . . . . .
H31A H 0.593361 0.201900 0.667502 0.102 Uiso 1 1 calc R U . . .
C32 C 0.5311(2) 0.26633(18) 0.64139(18) 0.1036(14) Uani 1 1 d . . . . .
C33 C 0.5097(2) 0.33294(18) 0.65666(18) 0.0969(12) Uani 1 1 d . . . . .
C34 C 0.54210(17) 0.36560(15) 0.70352(15) 0.0765(8) Uani 1 1 d . . . . .
H34A H 0.530839 0.405933 0.712629 0.092 Uiso 1 1 calc R U . . .
B1 B 0.6073(10) 0.1075(9) 0.3940(12) 0.114(2) Uani 0.3333 1 d D U P A -1
F1 F 0.6635(9) 0.0961(8) 0.3691(11) 0.168(6) Uani 0.3333 1 d D U P A -1
F2 F 0.5952(9) 0.0575(9) 0.4282(15) 0.189(7) Uani 0.3333 1 d D U P A -1
F3 F 0.6099(16) 0.1580(14) 0.4309(14) 0.153(7) Uani 0.3333 1 d D U P A -1
F4 F 0.5634(14) 0.1159(16) 0.3506(14) 0.160(8) 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 96.62(9) . 10_646 ?
N2 Fe1 N2 96.62(9) . 7_665 ?
N2 Fe1 N2 96.62(9) 10_646 7_665 ?
N2 Fe1 N1 90.72(9) . 10_646 ?
N2 Fe1 N1 79.88(9) 10_646 10_646 ?
N2 Fe1 N1 172.21(10) 7_665 10_646 ?
N2 Fe1 N1 172.21(10) . 7_665 ?
N2 Fe1 N1 90.72(9) 10_646 7_665 ?
N2 Fe1 N1 79.88(9) 7_665 7_665 ?
N1 Fe1 N1 93.14(10) 10_646 7_665 ?
N2 Fe1 N1 79.89(9) . . ?
N2 Fe1 N1 172.20(9) 10_646 . ?
N2 Fe1 N1 90.73(9) 7_665 . ?
N1 Fe1 N1 93.14(9) 10_646 . ?
N1 Fe1 N1 93.14(9) 7_665 . ?
N5 Fe2 N5 97.44(9) 7_665 10_646 ?
N5 Fe2 N5 97.44(9) 7_665 . ?
N5 Fe2 N5 97.43(9) 10_646 . ?
N5 Fe2 N6 169.83(10) 7_665 . ?
N5 Fe2 N6 92.26(10) 10_646 . ?
N5 Fe2 N6 78.15(10) . . ?
N5 Fe2 N6 92.25(10) 7_665 10_646 ?
N5 Fe2 N6 78.16(10) 10_646 10_646 ?
N5 Fe2 N6 169.82(10) . 10_646 ?
N6 Fe2 N6 92.76(11) . 10_646 ?
N5 Fe2 N6 78.16(10) 7_665 7_665 ?
N5 Fe2 N6 169.83(10) 10_646 7_665 ?
N5 Fe2 N6 92.26(10) . 7_665 ?
N6 Fe2 N6 92.76(11) . 7_665 ?
N6 Fe2 N6 92.76(11) 10_646 7_665 ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Fe1 127.4(2) . . ?
C5 N1 Fe1 114.87(19) . . ?
C6 N2 N3 106.2(2) . . ?
C6 N2 Fe1 116.24(19) . . ?
N3 N2 Fe1 136.22(19) . . ?
N2 N3 C8 110.6(2) . . ?
N2 N3 H3 116(3) . . ?
C8 N3 H3 133(3) . . ?
N5 N4 C21 111.2(2) . . ?
N5 N4 H4 120(3) . . ?
C21 N4 H4 128(3) . . ?
C23 N5 N4 105.5(2) . . ?
C23 N5 Fe2 115.8(2) . . ?
N4 N5 Fe2 135.08(19) . . ?
C24 N6 C28 117.2(3) . . ?
C24 N6 Fe2 115.3(2) . . ?
C28 N6 Fe2 127.4(3) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 113.6(3) . . ?
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 105.7(3) . . ?
C8 C7 H7A 127.1 . . ?
C6 C7 H7A 127.1 . . ?
N3 C8 C7 106.7(3) . . ?
N3 C8 C9 123.2(3) . . ?
C7 C8 C9 130.0(3) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 C8 121.7(3) . . ?
C10 C9 C8 119.1(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C14 117.7(4) . . ?
C12 C13 C15 122.3(3) . . ?
C14 C13 C15 119.7(3) . . ?
C9 C14 C13 121.7(3) . . ?
C9 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C16 C15 C20 118.3(4) . . ?
C16 C15 C13 123.5(3) . . ?
C20 C15 C13 118.2(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 C21 120.9(3) . . ?
C18 C19 C21 120.0(3) . . ?
C19 C20 C15 122.2(3) . . ?
C19 C20 H20A 118.9 . . ?
C15 C20 H20A 118.9 . . ?
N4 C21 C22 106.5(3) . . ?
N4 C21 C19 121.4(3) . . ?
C22 C21 C19 131.9(3) . . ?
C21 C22 C23 105.7(3) . . ?
C21 C22 H22A 127.2 . . ?
C23 C22 H22A 127.2 . . ?
N5 C23 C22 111.1(3) . . ?
N5 C23 C24 115.2(3) . . ?
C22 C23 C24 133.6(3) . . ?
N6 C24 C25 123.0(3) . . ?
N6 C24 C23 113.5(3) . . ?
C25 C24 C23 123.6(3) . . ?
C24 C25 C26 118.0(4) . . ?
C24 C25 H25A 121.0 . . ?
C26 C25 H25A 121.0 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 H27A 120.7 . . ?
C28 C27 H27A 120.7 . . ?
N6 C28 C27 122.9(4) . . ?
N6 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
O2 Fe3 O2 90.16(8) . 7_665 ?
O2 Fe3 O2 90.16(8) . 10_646 ?
O2 Fe3 O2 90.16(8) 7_665 10_646 ?
O2 Fe3 O1 82.45(7) . . ?
O2 Fe3 O1 95.05(8) 7_665 . ?
O2 Fe3 O1 170.95(8) 10_646 . ?
O2 Fe3 O1 170.95(8) . 7_665 ?
O2 Fe3 O1 82.45(7) 7_665 7_665 ?
O2 Fe3 O1 95.05(8) 10_646 7_665 ?
O1 Fe3 O1 92.97(8) . 7_665 ?
O2 Fe3 O1 95.05(8) . 10_646 ?
O2 Fe3 O1 170.95(8) 7_665 10_646 ?
O2 Fe3 O1 82.45(7) 10_646 10_646 ?
O1 Fe3 O1 92.97(8) . 10_646 ?
O1 Fe3 O1 92.97(8) 7_665 10_646 ?
C29 O1 Fe3 113.24(17) . . ?
C30 O2 Fe3 112.93(17) . . ?
O1 C29 C34 124.6(3) . . ?
O1 C29 C30 115.0(2) . . ?
C34 C29 C30 120.4(3) . . ?
O2 C30 C31 123.0(3) . . ?
O2 C30 C29 116.3(2) . . ?
C31 C30 C29 120.7(3) . . ?
C30 C31 C32 121.9(3) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
O4 C32 C31 124.3(4) . . ?
O4 C32 C33 117.9(4) . . ?
C31 C32 C33 117.8(3) . . ?
O3 C33 C34 124.5(4) . . ?
O3 C33 C32 117.7(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 F1 104.4(14) . . ?
F4 B1 F1 112(2) . . ?
F2 B1 F3 109(2) . . ?
F4 B1 F3 109(2) . . ?
F1 B1 F3 110(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 1.969(2) . ?
Fe1 N2 1.969(2) 10_646 ?
Fe1 N2 1.969(2) 7_665 ?
Fe1 N1 2.011(2) 10_646 ?
Fe1 N1 2.011(2) 7_665 ?
Fe1 N1 2.011(2) . ?
Fe2 N5 2.013(3) 7_665 ?
Fe2 N5 2.013(3) 10_646 ?
Fe2 N5 2.013(3) . ?
Fe2 N6 2.056(3) . ?
Fe2 N6 2.056(3) 10_646 ?
Fe2 N6 2.056(3) 7_665 ?
N1 C1 1.333(4) . ?
N1 C5 1.349(4) . ?
N2 C6 1.329(4) . ?
N2 N3 1.346(3) . ?
N3 C8 1.358(4) . ?
N3 H3 0.91(4) . ?
N4 N5 1.349(4) . ?
N4 C21 1.353(4) . ?
N4 H4 0.87(2) . ?
N5 C23 1.328(4) . ?
N6 C24 1.342(4) . ?
N6 C28 1.344(4) . ?
C1 C2 1.376(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.370(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.455(4) . ?
C6 C7 1.379(4) . ?
C7 C8 1.373(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.467(4) . ?
C9 C14 1.371(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.380(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.358(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(5) . ?
C13 C15 1.474(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(5) . ?
C15 C20 1.387(4) . ?
C16 C17 1.362(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.402(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(5) . ?
C19 C21 1.470(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(5) . ?
C22 C23 1.377(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.461(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.373(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.356(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.366(6) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
Fe3 O2 1.9882(19) . ?
Fe3 O2 1.9882(19) 7_665 ?
Fe3 O2 1.9882(19) 10_646 ?
Fe3 O1 1.9986(18) . ?
Fe3 O1 1.9987(18) 7_665 ?
Fe3 O1 1.9987(18) 10_646 ?
O1 C29 1.300(3) . ?
O2 C30 1.298(3) . ?
O3 C33 1.215(5) . ?
O4 C32 1.217(5) . ?
C29 C34 1.347(4) . ?
C29 C30 1.502(4) . ?
C30 C31 1.351(4) . ?
C31 C32 1.402(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.555(5) . ?
C33 C34 1.426(5) . ?
C34 H34A 0.9300 . ?
B1 F2 1.341(13) . ?
B1 F4 1.351(15) . ?
B1 F1 1.357(14) . ?
B1 F3 1.358(15) . ?
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 0.91(4) 2.02(4) 2.888(3) 159(4) . yes
N4 H4 O2 0.87(2) 2.10(3) 2.960(3) 168(4) 7_665 yes
