#------------------------------------------------------------------------------
#$Date: 2023-08-06 00:58:18 +0300 (Sun, 06 Aug 2023) $
#$Revision: 285565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131979.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_7131979
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                   21.7575(3)
_cell_length_b                   21.7575(3)
_cell_length_c                   21.7575(3)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    390(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.71
_cell_volume                     10299.8(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      390(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            124944
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.460
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.283
_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         0.202
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 2198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0294
_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)+(0.0569P)²+0.6104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4993
_reflns_number_total             5285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02278a4.cif
_cod_data_source_block           lb2205-390K
_cod_original_cell_volume        10299.8(4)
_cod_database_code               7131979
_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   0.950
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 0.95113(2) 0.45113(2) 0.04887(2) 0.0704(2) Uani 1 3 d S T P . .
Fe2 Fe 0.67060(2) 0.17060(2) 0.32940(2) 0.0723(2) Uani 1 3 d S T P . .
N1 N 0.91642(14) 0.51979(14) -0.00708(13) 0.0857(7) Uani 1 1 d . . . . .
N2 N 0.88774(13) 0.48930(12) 0.10430(12) 0.0767(6) Uani 1 1 d . . . . .
N3 N 0.87163(14) 0.48478(12) 0.16398(13) 0.0795(7) Uani 1 1 d D . . . .
H3 H 0.884(2) 0.4512(16) 0.1847(19) 0.119 Uiso 1 1 d D U . . .
N4 N 0.76021(15) 0.27919(13) 0.36770(12) 0.0798(7) Uani 1 1 d D . . . .
H4 H 0.750(2) 0.3002(19) 0.3342(16) 0.120 Uiso 1 1 d D U . . .
N5 N 0.74190(13) 0.22013(13) 0.36891(12) 0.0789(7) Uani 1 1 d . . . . .
N6 N 0.70613(15) 0.10939(14) 0.39682(16) 0.0942(8) Uani 1 1 d . . . . .
C1 C 0.9324(2) 0.5322(2) -0.06472(17) 0.1029(12) Uani 1 1 d . . . . .
H1A H 0.960924 0.506782 -0.083907 0.123 Uiso 1 1 calc R U . . .
C2 C 0.9088(2) 0.5806(3) -0.0971(2) 0.1326(19) Uani 1 1 d . . . . .
H2A H 0.921977 0.588544 -0.136943 0.159 Uiso 1 1 calc R U . . .
C3 C 0.8662(3) 0.6166(3) -0.0705(3) 0.140(2) Uani 1 1 d . . . . .
H3A H 0.849378 0.649463 -0.092076 0.168 Uiso 1 1 calc R U . . .
C4 C 0.8475(2) 0.6047(2) -0.0108(2) 0.1193(15) Uani 1 1 d . . . . .
H4A H 0.817709 0.628810 0.008096 0.143 Uiso 1 1 calc R U . . .
C5 C 0.87452(16) 0.55590(18) 0.01986(17) 0.0876(9) Uani 1 1 d . . . . .
C6 C 0.86082(16) 0.54015(16) 0.08362(17) 0.0822(8) Uani 1 1 d . . . . .
C7 C 0.82720(18) 0.56783(16) 0.12932(18) 0.0908(10) Uani 1 1 d . . . . .
H7A H 0.804357 0.603821 0.126250 0.109 Uiso 1 1 calc R U . . .
C8 C 0.83421(17) 0.53145(15) 0.18054(17) 0.0851(9) Uani 1 1 d . . . . .
C9 C 0.80954(19) 0.53846(15) 0.24287(18) 0.0920(10) Uani 1 1 d . . . . .
C10 C 0.7676(3) 0.5851(2) 0.2539(3) 0.1368(19) Uani 1 1 d . . . . .
H10A H 0.754379 0.610448 0.222053 0.164 Uiso 1 1 calc R U . . .
C11 C 0.7458(4) 0.5934(3) 0.3129(3) 0.175(3) Uani 1 1 d . . . . .
H11A H 0.717877 0.624846 0.320889 0.210 Uiso 1 1 calc R U . . .
C12 C 0.7645(4) 0.5563(3) 0.3595(3) 0.164(3) Uani 1 1 d . . . . .
H12A H 0.750119 0.563533 0.399084 0.197 Uiso 1 1 calc R U . . .
C13 C 0.8041(3) 0.50840(18) 0.34932(18) 0.1101(14) Uani 1 1 d . . . . .
C14 C 0.8265(2) 0.50036(16) 0.28972(17) 0.0926(10) Uani 1 1 d . . . . .
H14A H 0.853701 0.468318 0.281784 0.111 Uiso 1 1 calc R U . . .
C15 C 0.8193(2) 0.46289(19) 0.39698(17) 0.1072(13) Uani 1 1 d . . . . .
C16 C 0.8441(4) 0.4783(3) 0.4533(2) 0.155(3) Uani 1 1 d . . . . .
H16A H 0.853364 0.519051 0.462282 0.186 Uiso 1 1 calc R U . . .
C17 C 0.8551(4) 0.4334(3) 0.4958(3) 0.166(3) Uani 1 1 d . . . . .
H17A H 0.872420 0.444162 0.533296 0.199 Uiso 1 1 calc R U . . .
C18 C 0.8412(3) 0.3727(3) 0.4848(2) 0.139(2) Uani 1 1 d . . . . .
H18A H 0.849072 0.342887 0.514364 0.167 Uiso 1 1 calc R U . . .
C19 C 0.8152(2) 0.35691(18) 0.42839(16) 0.0953(10) Uani 1 1 d . . . . .
C20 C 0.8059(2) 0.40186(17) 0.38596(16) 0.0945(10) Uani 1 1 d . . . . .
H20A H 0.789758 0.391026 0.347886 0.113 Uiso 1 1 calc R U . . .
C21 C 0.79326(17) 0.29397(17) 0.41808(15) 0.0845(9) Uani 1 1 d . . . . .
C22 C 0.79531(18) 0.24202(19) 0.45364(17) 0.0950(10) Uani 1 1 d . . . . .
H22A H 0.814423 0.237579 0.491619 0.114 Uiso 1 1 calc R U . . .
C23 C 0.76324(17) 0.19762(17) 0.42162(16) 0.0850(9) Uani 1 1 d . . . . .
C24 C 0.74649(19) 0.13422(18) 0.43618(18) 0.0952(10) Uani 1 1 d . . . . .
C25 C 0.7697(3) 0.1027(2) 0.4853(3) 0.1342(18) Uani 1 1 d . . . . .
H25A H 0.796696 0.121328 0.512681 0.161 Uiso 1 1 calc R U . . .
C26 C 0.7517(3) 0.0427(3) 0.4929(4) 0.167(3) Uani 1 1 d . . . . .
H26A H 0.767509 0.019815 0.525385 0.200 Uiso 1 1 calc R U . . .
C27 C 0.7112(3) 0.0163(3) 0.4534(3) 0.162(3) Uani 1 1 d . . . . .
H27A H 0.698649 -0.024217 0.458479 0.195 Uiso 1 1 calc R U . . .
C28 C 0.6894(3) 0.0509(2) 0.4062(3) 0.1248(16) Uani 1 1 d . . . . .
H28A H 0.661591 0.033048 0.379146 0.150 Uiso 1 1 calc R U . . .
Fe3 Fe 0.81241(2) 0.31241(2) 0.18759(2) 0.0750(2) Uani 1 3 d S T P . .
O1 O 0.77938(10) 0.38089(10) 0.13637(9) 0.0745(5) Uani 1 1 d . . . . .
O2 O 0.75044(10) 0.34314(10) 0.24737(9) 0.0769(5) Uani 1 1 d . . . . .
O3 O 0.6264(2) 0.5307(2) 0.1481(2) 0.191(2) Uani 1 1 d . . . . .
O4 O 0.6013(2) 0.4946(3) 0.2637(2) 0.207(3) Uani 1 1 d . . . . .
C29 C 0.73409(15) 0.41002(16) 0.16240(14) 0.0757(8) Uani 1 1 d . . . . .
C30 C 0.71875(15) 0.38929(15) 0.22649(15) 0.0769(8) Uani 1 1 d . . . . .
C31 C 0.67533(18) 0.4176(2) 0.25924(18) 0.1017(12) Uani 1 1 d . . . . .
H31A H 0.667575 0.404586 0.299226 0.122 Uiso 1 1 calc R U . . .
C32 C 0.6411(2) 0.4664(3) 0.2347(2) 0.1257(17) Uani 1 1 d . . . . .
C33 C 0.6558(2) 0.4878(3) 0.1690(2) 0.1185(15) Uani 1 1 d . . . . .
C34 C 0.70254(17) 0.4564(2) 0.13646(18) 0.0957(11) Uani 1 1 d . . . . .
H34A H 0.711646 0.468156 0.096375 0.115 Uiso 1 1 calc R U . . .
B1 B 0.8911(14) 0.1098(12) 0.6083(9) 0.151(4) Uani 0.3333 1 d D U P A -1
F1 F 0.8456(16) 0.0687(14) 0.6191(15) 0.199(9) Uani 0.3333 1 d D U P A -1
F2 F 0.9236(16) 0.0979(11) 0.5567(9) 0.227(8) Uani 0.3333 1 d D U P A -1
F3 F 0.8645(12) 0.1660(11) 0.5993(10) 0.208(8) Uani 0.3333 1 d D U P A -1
F4 F 0.9308(13) 0.1108(16) 0.6564(14) 0.194(9) 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 96.87(10) . 8_645 ?
N2 Fe1 N2 96.87(10) . 11_556 ?
N2 Fe1 N2 96.87(10) 8_645 11_556 ?
N2 Fe1 N1 78.72(11) . . ?
N2 Fe1 N1 91.90(11) 8_645 . ?
N2 Fe1 N1 170.62(11) 11_556 . ?
N2 Fe1 N1 91.90(11) . 11_556 ?
N2 Fe1 N1 170.62(11) 8_645 11_556 ?
N2 Fe1 N1 78.72(11) 11_556 11_556 ?
N1 Fe1 N1 93.07(11) . 11_556 ?
N2 Fe1 N1 170.62(11) . 8_645 ?
N2 Fe1 N1 78.72(11) 8_645 8_645 ?
N2 Fe1 N1 91.90(11) 11_556 8_645 ?
N1 Fe1 N1 93.07(11) . 8_645 ?
N1 Fe1 N1 93.07(11) 11_556 8_645 ?
N5 Fe2 N5 97.85(10) 11_556 8_645 ?
N5 Fe2 N5 97.85(10) 11_556 . ?
N5 Fe2 N5 97.85(10) 8_645 . ?
N5 Fe2 N6 76.57(11) 11_556 11_556 ?
N5 Fe2 N6 93.86(12) 8_645 11_556 ?
N5 Fe2 N6 167.64(12) . 11_556 ?
N5 Fe2 N6 93.86(12) 11_556 . ?
N5 Fe2 N6 167.64(12) 8_645 . ?
N5 Fe2 N6 76.57(11) . . ?
N6 Fe2 N6 92.66(13) 11_556 . ?
N5 Fe2 N6 167.64(12) 11_556 8_645 ?
N5 Fe2 N6 76.57(11) 8_645 8_645 ?
N5 Fe2 N6 93.87(12) . 8_645 ?
N6 Fe2 N6 92.66(13) 11_556 8_645 ?
N6 Fe2 N6 92.66(13) . 8_645 ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Fe1 127.3(3) . . ?
C5 N1 Fe1 114.5(2) . . ?
C6 N2 N3 105.8(3) . . ?
C6 N2 Fe1 116.3(2) . . ?
N3 N2 Fe1 136.5(2) . . ?
N2 N3 C8 111.0(3) . . ?
N2 N3 H3 118(3) . . ?
C8 N3 H3 131(3) . . ?
N5 N4 C21 111.7(3) . . ?
N5 N4 H4 116(3) . . ?
C21 N4 H4 132(3) . . ?
C23 N5 N4 105.4(3) . . ?
C23 N5 Fe2 115.3(2) . . ?
N4 N5 Fe2 135.2(2) . . ?
C28 N6 C24 117.6(4) . . ?
C28 N6 Fe2 127.0(3) . . ?
C24 N6 Fe2 115.2(2) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 123.5(4) . . ?
N2 C6 C7 110.7(3) . . ?
N2 C6 C5 115.3(3) . . ?
C7 C6 C5 133.9(3) . . ?
C6 C7 C8 106.0(3) . . ?
C6 C7 H7A 127.0 . . ?
C8 C7 H7A 127.0 . . ?
N3 C8 C7 106.5(3) . . ?
N3 C8 C9 123.1(3) . . ?
C7 C8 C9 130.5(3) . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C8 121.9(3) . . ?
C10 C9 C8 118.5(4) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C14 117.7(5) . . ?
C12 C13 C15 122.7(4) . . ?
C14 C13 C15 119.4(4) . . ?
C9 C14 C13 121.5(4) . . ?
C9 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C16 C15 C20 118.1(5) . . ?
C16 C15 C13 123.4(4) . . ?
C20 C15 C13 118.5(4) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 122.1(5) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 C21 121.3(3) . . ?
C18 C19 C21 119.8(4) . . ?
C19 C20 C15 122.8(4) . . ?
C19 C20 H20A 118.6 . . ?
C15 C20 H20A 118.6 . . ?
N4 C21 C22 106.2(3) . . ?
N4 C21 C19 121.3(3) . . ?
C22 C21 C19 132.3(3) . . ?
C21 C22 C23 106.0(3) . . ?
C21 C22 H22A 127.0 . . ?
C23 C22 H22A 127.0 . . ?
N5 C23 C22 110.7(3) . . ?
N5 C23 C24 116.6(3) . . ?
C22 C23 C24 132.6(3) . . ?
N6 C24 C25 122.7(4) . . ?
N6 C24 C23 113.9(3) . . ?
C25 C24 C23 123.4(4) . . ?
C24 C25 C26 117.8(5) . . ?
C24 C25 H25A 121.1 . . ?
C26 C25 H25A 121.1 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 118.1(5) . . ?
C28 C27 H27A 120.9 . . ?
C26 C27 H27A 120.9 . . ?
N6 C28 C27 123.2(5) . . ?
N6 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
O2 Fe3 O2 90.25(9) 8_645 11_556 ?
O2 Fe3 O2 90.25(9) 8_645 . ?
O2 Fe3 O2 90.25(9) 11_556 . ?
O2 Fe3 O1 171.22(9) 8_645 11_556 ?
O2 Fe3 O1 82.53(8) 11_556 11_556 ?
O2 Fe3 O1 94.76(9) . 11_556 ?
O2 Fe3 O1 94.76(9) 8_645 . ?
O2 Fe3 O1 171.22(9) 11_556 . ?
O2 Fe3 O1 82.53(8) . . ?
O1 Fe3 O1 93.04(9) 11_556 . ?
O2 Fe3 O1 82.53(8) 8_645 8_645 ?
O2 Fe3 O1 94.76(9) 11_556 8_645 ?
O2 Fe3 O1 171.22(9) . 8_645 ?
O1 Fe3 O1 93.04(9) 11_556 8_645 ?
O1 Fe3 O1 93.04(9) . 8_645 ?
C29 O1 Fe3 113.17(19) . . ?
C30 O2 Fe3 112.99(19) . . ?
O1 C29 C34 124.7(3) . . ?
O1 C29 C30 115.2(3) . . ?
C34 C29 C30 120.1(3) . . ?
O2 C30 C31 123.0(3) . . ?
O2 C30 C29 116.0(3) . . ?
C31 C30 C29 121.0(3) . . ?
C30 C31 C32 121.5(4) . . ?
C30 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
O4 C32 C31 123.7(4) . . ?
O4 C32 C33 118.1(4) . . ?
C31 C32 C33 118.1(4) . . ?
O3 C33 C34 124.0(4) . . ?
O3 C33 C32 118.0(4) . . ?
C34 C33 C32 118.0(4) . . ?
C29 C34 C33 121.3(4) . . ?
C29 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
F2 B1 F1 114(3) . . ?
F2 B1 F4 108(2) . . ?
F1 B1 F4 110(2) . . ?
F2 B1 F3 105.9(17) . . ?
F1 B1 F3 108(2) . . ?
F4 B1 F3 112(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 2.012(3) . ?
Fe1 N2 2.012(3) 8_645 ?
Fe1 N2 2.012(3) 11_556 ?
Fe1 N1 2.070(3) . ?
Fe1 N1 2.070(3) 11_556 ?
Fe1 N1 2.070(3) 8_645 ?
Fe2 N5 2.075(3) 11_556 ?
Fe2 N5 2.075(3) 8_645 ?
Fe2 N5 2.075(3) . ?
Fe2 N6 2.127(3) 11_556 ?
Fe2 N6 2.127(3) . ?
Fe2 N6 2.127(3) 8_645 ?
N1 C1 1.329(5) . ?
N1 C5 1.339(5) . ?
N2 C6 1.330(4) . ?
N2 N3 1.349(4) . ?
N3 C8 1.350(5) . ?
N3 H3 0.90(3) . ?
N4 N5 1.345(4) . ?
N4 C21 1.350(5) . ?
N4 H4 0.89(3) . ?
N5 C23 1.331(4) . ?
N6 C28 1.340(5) . ?
N6 C24 1.340(5) . ?
C1 C2 1.368(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.344(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.460(5) . ?
C6 C7 1.373(5) . ?
C7 C8 1.375(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.467(5) . ?
C9 C14 1.365(6) . ?
C9 C10 1.386(6) . ?
C10 C11 1.382(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.358(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.370(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.397(6) . ?
C13 C15 1.472(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.380(6) . ?
C15 C20 1.381(5) . ?
C16 C17 1.366(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.395(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.360(6) . ?
C19 C21 1.467(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(5) . ?
C22 C23 1.380(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.462(5) . ?
C24 C25 1.366(6) . ?
C25 C26 1.374(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.359(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.356(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
Fe3 O2 1.989(2) 8_645 ?
Fe3 O2 1.989(2) 11_556 ?
Fe3 O2 1.989(2) . ?
Fe3 O1 1.995(2) 11_556 ?
Fe3 O1 1.995(2) . ?
Fe3 O1 1.995(2) 8_645 ?
O1 C29 1.301(4) . ?
O2 C30 1.300(4) . ?
O3 C33 1.219(5) . ?
O4 C32 1.233(6) . ?
C29 C34 1.345(5) . ?
C29 C30 1.503(5) . ?
C30 C31 1.334(5) . ?
C31 C32 1.404(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.538(6) . ?
C33 C34 1.415(6) . ?
C34 H34A 0.9300 . ?
B1 F2 1.351(14) . ?
B1 F1 1.356(15) . ?
B1 F4 1.357(15) . ?
B1 F3 1.366(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 0.90(3) 2.06(3) 2.917(3) 159(4) 11_556 yes
N4 H4 O2 0.89(3) 2.11(3) 2.972(3) 165(4) . yes
