#------------------------------------------------------------------------------
#$Date: 2023-08-06 00:58:18 +0300 (Sun, 06 Aug 2023) $
#$Revision: 285565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131983.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_7131983
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                   21.5786(3)
_cell_length_b                   21.5786(3)
_cell_length_c                   21.5786(3)
_cell_measurement_reflns_used    9485
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.06
_cell_volume                     10047.8(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      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0615
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            165609
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        29.069
_diffrn_reflns_theta_max         29.092
_diffrn_reflns_theta_min         2.164
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.316
_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         0.404
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 3495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8353
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0333
_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)+(0.0646P)²+1.1379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7916
_reflns_number_total             8353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02278a4.cif
_cod_data_source_block           lb2205-190K
_cod_original_cell_volume        10047.8(4)
_cod_database_code               7131983
_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   0.948
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 0.54790(2) 0.54790(2) 0.54790(2) 0.03388(12) Uani 1 3 d S T P . .
Fe2 Fe 0.83034(2) 0.83034(2) 0.83034(2) 0.03595(13) Uani 1 3 d S T P . .
N1 N 0.49073(9) 0.58180(9) 0.48331(9) 0.0387(4) Uani 1 1 d . . . . .
N2 N 0.60226(9) 0.61060(9) 0.51098(9) 0.0371(4) Uani 1 1 d . . . . .
N3 N 0.66229(9) 0.62633(9) 0.51540(9) 0.0374(4) Uani 1 1 d . . . . .
H3 H 0.6798(16) 0.6152(16) 0.5512(17) 0.056 Uiso 1 1 d . U . . .
N4 N 0.86589(9) 0.74515(10) 0.72214(9) 0.0383(4) Uani 1 1 d D . . . .
H4 H 0.8310(12) 0.7498(16) 0.7043(15) 0.057 Uiso 1 1 d D U . . .
N5 N 0.86715(9) 0.76303(9) 0.78197(9) 0.0382(4) Uani 1 1 d . . . . .
N6 N 0.89015(10) 0.79660(10) 0.89260(10) 0.0437(4) Uani 1 1 d . . . . .
C1 C 0.43231(12) 0.56495(13) 0.47257(13) 0.0464(5) Uani 1 1 d . . . . .
H1A H 0.413533 0.535426 0.499294 0.056 Uiso 1 1 calc R U . . .
C2 C 0.39781(13) 0.58891(15) 0.42377(16) 0.0573(7) Uani 1 1 d . . . . .
H2A H 0.356676 0.575003 0.416501 0.069 Uiso 1 1 calc R U . . .
C3 C 0.42437(15) 0.63339(16) 0.38591(16) 0.0601(7) Uani 1 1 d . . . . .
H3A H 0.401402 0.650814 0.352637 0.072 Uiso 1 1 calc R U . . .
C4 C 0.48450(14) 0.65220(14) 0.39693(14) 0.0533(6) Uani 1 1 d . . . . .
H4A H 0.503551 0.682887 0.371765 0.064 Uiso 1 1 calc R U . . .
C5 C 0.51641(12) 0.62507(11) 0.44579(12) 0.0409(5) Uani 1 1 d . . . . .
C6 C 0.58053(12) 0.63862(11) 0.46052(11) 0.0404(5) Uani 1 1 d . . . . .
C7 C 0.62681(12) 0.67335(12) 0.43225(12) 0.0448(5) Uani 1 1 d . . . . .
H7A H 0.623324 0.697651 0.395706 0.054 Uiso 1 1 calc R U . . .
C8 C 0.67855(12) 0.66519(12) 0.46819(10) 0.0410(5) Uani 1 1 d . . . . .
C9 C 0.74102(12) 0.69020(12) 0.46064(11) 0.0441(5) Uani 1 1 d . . . . .
C10 C 0.75291(16) 0.73220(16) 0.41284(14) 0.0593(7) Uani 1 1 d . . . . .
H10A H 0.720327 0.745416 0.386349 0.071 Uiso 1 1 calc R U . . .
C11 C 0.81231(18) 0.7544(2) 0.40436(17) 0.0768(11) Uani 1 1 d . . . . .
H11A H 0.820321 0.782821 0.371734 0.092 Uiso 1 1 calc R U . . .
C12 C 0.85980(16) 0.7361(2) 0.44208(16) 0.0710(10) Uani 1 1 d . . . . .
H12A H 0.900530 0.751154 0.434848 0.085 Uiso 1 1 calc R U . . .
C13 C 0.84884(12) 0.69566(15) 0.49089(13) 0.0517(6) Uani 1 1 d . . . . .
C14 C 0.78905(12) 0.67266(13) 0.49967(11) 0.0452(5) Uani 1 1 d . . . . .
H14A H 0.781128 0.644686 0.532727 0.054 Uiso 1 1 calc R U . . .
C15 C 0.89702(12) 0.68167(15) 0.53760(12) 0.0518(6) Uani 1 1 d . . . . .
C16 C 0.95497(15) 0.6585(2) 0.52258(16) 0.0736(10) Uani 1 1 d . . . . .
H16A H 0.965008 0.649958 0.480583 0.088 Uiso 1 1 calc R U . . .
C17 C 0.99788(16) 0.6480(2) 0.56825(19) 0.0822(12) Uani 1 1 d . . . . .
H17A H 1.037233 0.631367 0.557650 0.099 Uiso 1 1 calc R U . . .
C18 C 0.98462(14) 0.6614(2) 0.62973(16) 0.0670(9) Uani 1 1 d . . . . .
H18A H 1.014613 0.653682 0.661019 0.080 Uiso 1 1 calc R U . . .
C19 C 0.92676(12) 0.68625(14) 0.64540(13) 0.0476(6) Uani 1 1 d . . . . .
C20 C 0.88349(12) 0.69468(13) 0.59945(12) 0.0460(5) Uani 1 1 d . . . . .
H20A H 0.843484 0.709696 0.610037 0.055 Uiso 1 1 calc R U . . .
C21 C 0.91490(11) 0.70778(12) 0.70881(12) 0.0420(5) Uani 1 1 d . . . . .
C22 C 0.94928(12) 0.70229(12) 0.76249(13) 0.0458(5) Uani 1 1 d . . . . .
H22A H 0.986407 0.679321 0.768188 0.055 Uiso 1 1 calc R U . . .
C23 C 0.91812(11) 0.73740(11) 0.80626(12) 0.0413(5) Uani 1 1 d . . . . .
C24 C 0.93030(12) 0.75371(13) 0.87030(12) 0.0458(5) Uani 1 1 d . . . . .
C25 C 0.97767(16) 0.72908(16) 0.90500(15) 0.0603(7) Uani 1 1 d . . . . .
H25A H 1.005330 0.699639 0.887505 0.072 Uiso 1 1 calc R U . . .
C26 C 0.98432(19) 0.74796(18) 0.96586(17) 0.0726(10) Uani 1 1 d . . . . .
H26A H 1.016911 0.731966 0.990763 0.087 Uiso 1 1 calc R U . . .
C27 C 0.94328(18) 0.79000(19) 0.98972(16) 0.0715(9) Uani 1 1 d . . . . .
H27A H 0.946475 0.802774 1.031724 0.086 Uiso 1 1 calc R U . . .
C28 C 0.89705(15) 0.81375(15) 0.95207(13) 0.0550(6) Uani 1 1 d . . . . .
H28A H 0.869138 0.843315 0.968946 0.066 Uiso 1 1 calc R U . . .
Fe3 Fe 0.68800(2) 0.68800(2) 0.68800(2) 0.04238(14) Uani 1 3 d S T P . .
O1 O 0.72097(8) 0.61935(8) 0.63509(7) 0.0385(3) Uani 1 1 d . . . . .
O2 O 0.75178(8) 0.65704(8) 0.74677(8) 0.0416(4) Uani 1 1 d . . . . .
O3 O 0.86755(14) 0.45915(15) 0.64863(12) 0.0908(10) Uani 1 1 d . . . . .
O4 O 0.89281(14) 0.49431(16) 0.76623(13) 0.0923(10) Uani 1 1 d . . . . .
C29 C 0.76554(11) 0.58827(12) 0.66138(11) 0.0403(5) Uani 1 1 d . . . . .
C30 C 0.78162(11) 0.60884(12) 0.72622(11) 0.0417(5) Uani 1 1 d . . . . .
C31 C 0.82401(14) 0.57763(15) 0.76054(13) 0.0544(7) Uani 1 1 d . . . . .
H31A H 0.832780 0.591300 0.801457 0.065 Uiso 1 1 calc R U . . .
C32 C 0.85555(14) 0.52510(18) 0.73686(14) 0.0617(8) Uani 1 1 d . . . . .
C33 C 0.84053(14) 0.50474(17) 0.66888(14) 0.0593(7) Uani 1 1 d . . . . .
C34 C 0.79528(12) 0.54002(14) 0.63520(12) 0.0485(6) Uani 1 1 d . . . . .
H34A H 0.786116 0.529099 0.593543 0.058 Uiso 1 1 calc R U . . .
B1 B 0.39308(19) 0.39308(19) 0.39308(19) 0.0627(12) Uani 1 3 d DS TU P . 1
F1 F 0.3928(9) 0.3427(10) 0.4336(12) 0.100(4) Uani 0.3333 1 d D U P . 1
F2 F 0.42921(17) 0.42921(17) 0.42921(17) 0.175(3) Uani 1 3 d DS TU P . 1
F3 F 0.4336(13) 0.3767(14) 0.3462(9) 0.098(4) Uani 0.3333 1 d D U P . 1
F4 F 0.3388(6) 0.4123(7) 0.3745(13) 0.094(4) Uani 0.3333 1 d D U P . 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 96.36(8) . 9 ?
N2 Fe1 N2 96.36(8) . 5 ?
N2 Fe1 N2 96.36(8) 9 5 ?
N2 Fe1 N1 80.41(8) . . ?
N2 Fe1 N1 172.58(8) 9 . ?
N2 Fe1 N1 90.65(8) 5 . ?
N2 Fe1 N1 172.58(8) . 5 ?
N2 Fe1 N1 90.65(8) 9 5 ?
N2 Fe1 N1 80.41(8) 5 5 ?
N1 Fe1 N1 92.90(8) . 5 ?
N2 Fe1 N1 90.65(8) . 9 ?
N2 Fe1 N1 80.41(8) 9 9 ?
N2 Fe1 N1 172.58(8) 5 9 ?
N1 Fe1 N1 92.90(8) . 9 ?
N1 Fe1 N1 92.90(8) 5 9 ?
N5 Fe2 N5 97.00(8) . 9 ?
N5 Fe2 N5 97.00(8) . 5 ?
N5 Fe2 N5 97.00(8) 9 5 ?
N5 Fe2 N6 172.05(9) . 9 ?
N5 Fe2 N6 79.99(9) 9 9 ?
N5 Fe2 N6 90.69(9) 5 9 ?
N5 Fe2 N6 90.69(9) . 5 ?
N5 Fe2 N6 172.05(9) 9 5 ?
N5 Fe2 N6 79.99(9) 5 5 ?
N6 Fe2 N6 92.63(9) 9 5 ?
N5 Fe2 N6 79.99(9) . . ?
N5 Fe2 N6 90.69(9) 9 . ?
N5 Fe2 N6 172.05(9) 5 . ?
N6 Fe2 N6 92.64(9) 9 . ?
N6 Fe2 N6 92.63(9) 5 . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Fe1 127.23(18) . . ?
C5 N1 Fe1 114.60(16) . . ?
C6 N2 N3 106.45(19) . . ?
C6 N2 Fe1 115.81(17) . . ?
N3 N2 Fe1 136.32(16) . . ?
N2 N3 C8 110.5(2) . . ?
N2 N3 H3 114(2) . . ?
C8 N3 H3 135(2) . . ?
N5 N4 C21 110.9(2) . . ?
N5 N4 H4 115(2) . . ?
C21 N4 H4 131(2) . . ?
C23 N5 N4 105.9(2) . . ?
C23 N5 Fe2 115.57(17) . . ?
N4 N5 Fe2 135.66(16) . . ?
C28 N6 C24 117.1(2) . . ?
C28 N6 Fe2 127.8(2) . . ?
C24 N6 Fe2 114.99(18) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 C6 113.5(2) . . ?
C4 C5 C6 123.7(2) . . ?
N2 C6 C7 110.5(2) . . ?
N2 C6 C5 115.1(2) . . ?
C7 C6 C5 134.3(2) . . ?
C8 C7 C6 105.5(2) . . ?
C8 C7 H7A 127.2 . . ?
C6 C7 H7A 127.2 . . ?
N3 C8 C7 107.0(2) . . ?
N3 C8 C9 123.2(2) . . ?
C7 C8 C9 129.9(2) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 C8 121.4(2) . . ?
C10 C9 C8 119.4(3) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 C15 121.7(3) . . ?
C14 C13 C15 119.0(3) . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C20 119.0(3) . . ?
C16 C15 C13 123.3(3) . . ?
C20 C15 C13 117.6(2) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 C21 120.8(2) . . ?
C18 C19 C21 120.1(3) . . ?
C19 C20 C15 121.4(2) . . ?
C19 C20 H20A 119.3 . . ?
C15 C20 H20A 119.3 . . ?
N4 C21 C22 106.9(2) . . ?
N4 C21 C19 121.3(2) . . ?
C22 C21 C19 131.4(2) . . ?
C21 C22 C23 105.3(2) . . ?
C21 C22 H22A 127.3 . . ?
C23 C22 H22A 127.3 . . ?
N5 C23 C22 111.0(2) . . ?
N5 C23 C24 115.0(2) . . ?
C22 C23 C24 134.0(2) . . ?
N6 C24 C25 123.1(3) . . ?
N6 C24 C23 112.8(2) . . ?
C25 C24 C23 124.1(3) . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
N6 C28 C27 122.6(3) . . ?
N6 C28 H28A 118.7 . . ?
C27 C28 H28A 118.7 . . ?
O2 Fe3 O2 90.31(7) 9 5 ?
O2 Fe3 O2 90.31(7) 9 . ?
O2 Fe3 O2 90.31(7) 5 . ?
O2 Fe3 O1 170.81(7) 9 . ?
O2 Fe3 O1 95.39(7) 5 . ?
O2 Fe3 O1 82.47(6) . . ?
O2 Fe3 O1 95.39(7) 9 5 ?
O2 Fe3 O1 82.47(6) 5 5 ?
O2 Fe3 O1 170.81(7) . 5 ?
O1 Fe3 O1 92.50(7) . 5 ?
O2 Fe3 O1 82.48(7) 9 9 ?
O2 Fe3 O1 170.81(7) 5 9 ?
O2 Fe3 O1 95.39(7) . 9 ?
O1 Fe3 O1 92.50(7) . 9 ?
O1 Fe3 O1 92.50(7) 5 9 ?
C29 O1 Fe3 113.27(15) . . ?
C30 O2 Fe3 113.21(15) . . ?
O1 C29 C34 124.5(2) . . ?
O1 C29 C30 115.0(2) . . ?
C34 C29 C30 120.4(2) . . ?
O2 C30 C31 123.0(2) . . ?
O2 C30 C29 115.9(2) . . ?
C31 C30 C29 121.0(2) . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
O4 C32 C31 124.4(3) . . ?
O4 C32 C33 118.0(3) . . ?
C31 C32 C33 117.6(3) . . ?
O3 C33 C34 124.7(3) . . ?
O3 C33 C32 117.5(3) . . ?
C34 C33 C32 117.8(3) . . ?
C29 C34 C33 121.4(2) . . ?
C29 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
F4 B1 F4 96.2(12) . 9 ?
F4 B1 F4 96.2(12) . 5 ?
F4 B1 F4 96.2(12) 9 5 ?
F4 B1 F2 120.8(9) . . ?
F4 B1 F2 120.8(9) 9 . ?
F4 B1 F2 120.8(9) 5 . ?
F4 B1 F3 101(2) . 9 ?
F4 B1 F3 115.1(16) 9 9 ?
F4 B1 F3 20.7(16) 5 9 ?
F2 B1 F3 101.8(15) . 9 ?
F4 B1 F3 20.7(16) . 5 ?
F4 B1 F3 101(2) 9 5 ?
F4 B1 F3 115.1(16) 5 5 ?
F2 B1 F3 101.8(15) . 5 ?
F3 B1 F3 115.9(10) 9 5 ?
F4 B1 F3 115.1(16) . . ?
F4 B1 F3 20.7(16) 9 . ?
F4 B1 F3 101(2) 5 . ?
F2 B1 F3 101.8(16) . . ?
F3 B1 F3 115.9(10) 9 . ?
F3 B1 F3 115.9(10) 5 . ?
F4 B1 F1 115.9(13) . . ?
F4 B1 F1 109(2) 9 . ?
F4 B1 F1 25.9(12) 5 . ?
F2 B1 F1 95.2(12) . . ?
F3 B1 F1 14.7(16) 9 . ?
F3 B1 F1 130.5(14) 5 . ?
F3 B1 F1 105.2(14) . . ?
F4 B1 F1 109(2) . 5 ?
F4 B1 F1 25.9(12) 9 5 ?
F4 B1 F1 115.9(13) 5 5 ?
F2 B1 F1 95.2(13) . 5 ?
F3 B1 F1 130.5(14) 9 5 ?
F3 B1 F1 105.2(14) 5 5 ?
F3 B1 F1 14.7(16) . 5 ?
F1 B1 F1 119.2(4) . 5 ?
F4 B1 F1 25.9(12) . 9 ?
F4 B1 F1 115.9(13) 9 9 ?
F4 B1 F1 109(2) 5 9 ?
F2 B1 F1 95.2(12) . 9 ?
F3 B1 F1 105.2(14) 9 9 ?
F3 B1 F1 14.7(16) 5 9 ?
F3 B1 F1 130.5(14) . 9 ?
F1 B1 F1 119.2(4) . 9 ?
F1 B1 F1 119.2(4) 5 9 ?
F3 F1 F4 53(7) 9 5 ?
F3 F1 B1 81(3) 9 . ?
F4 F1 B1 68.9(15) 5 . ?
F1 F3 F4 91(8) 5 9 ?
F1 F3 B1 84(3) 5 . ?
F4 F3 B1 71(2) 9 . ?
F3 F4 F1 36(4) 5 9 ?
F3 F4 B1 89(3) 5 . ?
F1 F4 B1 85.3(18) 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 N2 1.9598(19) . ?
Fe1 N2 1.9599(19) 9 ?
Fe1 N2 1.9599(19) 5 ?
Fe1 N1 2.000(2) . ?
Fe1 N1 2.000(2) 5 ?
Fe1 N1 2.000(2) 9 ?
Fe2 N5 1.957(2) . ?
Fe2 N5 1.957(2) 9 ?
Fe2 N5 1.957(2) 5 ?
Fe2 N6 2.000(2) 9 ?
Fe2 N6 2.000(2) 5 ?
Fe2 N6 2.000(2) . ?
N1 C1 1.332(3) . ?
N1 C5 1.354(3) . ?
N2 C6 1.331(3) . ?
N2 N3 1.342(3) . ?
N3 C8 1.365(3) . ?
N3 H3 0.89(4) . ?
N4 N5 1.348(3) . ?
N4 C21 1.361(3) . ?
N4 H4 0.85(2) . ?
N5 C23 1.338(3) . ?
N6 C28 1.344(4) . ?
N6 C24 1.356(4) . ?
C1 C2 1.389(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.385(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.449(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.371(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.461(3) . ?
C9 C14 1.388(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.367(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(4) . ?
C13 C15 1.479(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(4) . ?
C15 C20 1.395(4) . ?
C16 C17 1.371(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.400(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(4) . ?
C19 C21 1.467(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(4) . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.450(4) . ?
C24 C25 1.374(4) . ?
C25 C26 1.382(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.368(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
Fe3 O2 1.9871(17) 9 ?
Fe3 O2 1.9871(17) 5 ?
Fe3 O2 1.9871(17) . ?
Fe3 O1 2.0013(17) . ?
Fe3 O1 2.0014(17) 5 ?
Fe3 O1 2.0014(17) 9 ?
O1 C29 1.302(3) . ?
O2 C30 1.301(3) . ?
O3 C33 1.224(4) . ?
O4 C32 1.220(4) . ?
C29 C34 1.347(4) . ?
C29 C30 1.508(3) . ?
C30 C31 1.356(4) . ?
C31 C32 1.417(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.565(4) . ?
C33 C34 1.436(4) . ?
C34 H34A 0.9500 . ?
B1 F4 1.305(10) . ?
B1 F4 1.305(10) 9 ?
B1 F4 1.305(10) 5 ?
B1 F2 1.350(9) . ?
B1 F3 1.384(12) 9 ?
B1 F3 1.384(12) 5 ?
B1 F3 1.384(12) . ?
B1 F1 1.394(11) . ?
B1 F1 1.394(11) 5 ?
B1 F1 1.394(11) 9 ?
F1 F3 0.36(4) 9 ?
F1 F4 0.61(3) 5 ?
F3 F4 0.49(4) 9 ?
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(4) 2.02(4) 2.880(3) 162(3) . yes
N4 H4 O2 0.85(2) 2.08(2) 2.933(3) 174(3) 5 yes
