#------------------------------------------------------------------------------
#$Date: 2021-09-14 00:57:48 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128962.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_7128962
loop_
_publ_author_name
'Shiga, Takuya'
'Tachibana, Minami'
'Sagayama, Hajime'
'Kumai, Reiji'
'Newton, Graham N.'
'Oshio, Hiroki'
'Nihei, Masayuki'
_publ_section_title
;
 A ring of grids: a giant spin-crossover cluster
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04346C
_journal_year                    2021
_chemical_formula_moiety         'C48 H40 Fe N12, 2(B F4)'
_chemical_formula_sum            'C48 H40 B2 F8 Fe N12'
_chemical_formula_weight         1014.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.455(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.262(6)
_cell_length_b                   26.316(13)
_cell_length_c                   15.453(8)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.31
_cell_volume                     5245(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27569
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.548
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4347
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.507
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.507
_refine_ls_R_factor_all          0.2307
_refine_ls_R_factor_gt           0.1529
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4327
_refine_ls_wR_factor_ref         0.4770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5847
_reflns_number_total             11790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04346c2.cif
_cod_data_source_block           Comp1_300K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128962
_shelx_shelxl_version_number     2016/6
_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   0.931
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-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 0.24790(8) 0.29111(4) 0.45841(8) 0.0582(4) Uani 1 1 d . . . . .
N1 N 0.1614(5) 0.3467(3) 0.5148(6) 0.071(2) Uani 1 1 d . . . . .
N2 N 0.1964(5) 0.3957(3) 0.5165(5) 0.0677(19) Uani 1 1 d . . . . .
N3 N 0.3239(4) 0.3629(2) 0.4544(4) 0.0546(15) Uani 1 1 d . . . . .
N4 N 0.3762(5) 0.2745(3) 0.3927(5) 0.0610(17) Uani 1 1 d . . . . .
N5 N 0.5193(5) 0.2474(3) 0.3653(5) 0.0609(17) Uani 1 1 d . . . . .
H5 H 0.564314 0.226984 0.352395 0.073 Uiso 1 1 calc R U . . .
N6 N 0.6567(5) 0.3169(3) 0.2914(5) 0.0681(19) Uani 1 1 d . . . . .
N7 N 0.1223(5) 0.2884(3) 0.3415(5) 0.070(2) Uani 1 1 d . . . . .
N8 N 0.0519(5) 0.2498(4) 0.3405(6) 0.083(2) Uani 1 1 d . . . . .
N9 N 0.1702(5) 0.2194(3) 0.4598(5) 0.0628(17) Uani 1 1 d . . . . .
N10 N 0.3372(5) 0.2527(2) 0.5778(5) 0.0566(16) Uani 1 1 d . . . . .
N11 N 0.4747(5) 0.2124(2) 0.6551(5) 0.0583(17) Uani 1 1 d . . . . .
H11 H 0.536863 0.207078 0.685518 0.070 Uiso 1 1 calc R U . . .
N12 N 0.3511(7) 0.0930(3) 0.6698(6) 0.086(2) Uani 1 1 d . . . . .
C1 C 0.1347(8) 0.4274(4) 0.5545(7) 0.084(3) Uani 1 1 d . . . . .
C2 C 0.0665(8) 0.3971(5) 0.5805(8) 0.093(3) Uani 1 1 d . . . . .
H2 H 0.016813 0.407212 0.610625 0.111 Uiso 1 1 calc R U . . .
C3 C 0.0829(8) 0.3482(4) 0.5546(8) 0.082(3) Uani 1 1 d . . . . .
C4 C 0.1509(11) 0.4813(6) 0.5713(11) 0.129(5) Uani 1 1 d . . . . .
H4 H 0.140974 0.499079 0.515718 0.193 Uiso 1 1 calc R U . . .
H4A H 0.220196 0.486908 0.605631 0.193 Uiso 1 1 calc R U . . .
H4B H 0.102225 0.493566 0.603676 0.193 Uiso 1 1 calc R U . . .
C5 C 0.0247(10) 0.2997(5) 0.5646(12) 0.120(5) Uani 1 1 d . . . . .
H5A H -0.013539 0.288601 0.507101 0.180 Uiso 1 1 calc R U . . .
H5B H -0.022382 0.305988 0.602087 0.180 Uiso 1 1 calc R U . . .
H5C H 0.073211 0.273795 0.590855 0.180 Uiso 1 1 calc R U . . .
C6 C 0.2835(6) 0.4052(4) 0.4771(6) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.3185(8) 0.4534(4) 0.4662(8) 0.087(3) Uani 1 1 d . . . . .
H7 H 0.288203 0.482460 0.483473 0.104 Uiso 1 1 calc R U . . .
C8 C 0.4059(9) 0.4552(4) 0.4260(8) 0.092(3) Uani 1 1 d . . . . .
H8 H 0.432489 0.486609 0.414737 0.111 Uiso 1 1 calc R U . . .
C9 C 0.4506(7) 0.4119(4) 0.4038(7) 0.075(3) Uani 1 1 d . . . . .
H9 H 0.509272 0.413348 0.380653 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4063(6) 0.3661(3) 0.4169(6) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.4418(5) 0.3160(3) 0.3960(5) 0.0554(19) Uani 1 1 d . . . . .
C12 C 0.4261(5) 0.2339(3) 0.3745(5) 0.0536(18) Uani 1 1 d . . . . .
C13 C 0.5337(6) 0.2992(3) 0.3794(5) 0.0535(18) Uani 1 1 d . . . . .
C14 C 0.3863(7) 0.1827(4) 0.3667(6) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.2877(9) 0.1741(4) 0.3173(8) 0.092(3) Uani 1 1 d . . . . .
H15 H 0.248849 0.201204 0.288659 0.111 Uiso 1 1 calc R U . . .
C16 C 0.2431(11) 0.1240(6) 0.3089(11) 0.117(5) Uani 1 1 d . . . . .
H16 H 0.175383 0.117931 0.277489 0.140 Uiso 1 1 calc R U . . .
C17 C 0.309(2) 0.0847(7) 0.3514(14) 0.153(8) Uani 1 1 d . . . . .
H17 H 0.284524 0.051431 0.346021 0.184 Uiso 1 1 calc R U . . .
C18 C 0.4043(18) 0.0938(4) 0.3989(11) 0.143(6) Uani 1 1 d . . . . .
H18 H 0.443422 0.067031 0.428469 0.171 Uiso 1 1 calc R U . . .
C19 C 0.4477(9) 0.1424(4) 0.4058(8) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.516246 0.147596 0.435965 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6294(6) 0.3246(3) 0.3680(6) 0.0567(19) Uani 1 1 d . . . . .
C21 C 0.6892(6) 0.3526(4) 0.4360(7) 0.077(3) Uani 1 1 d . . . . .
H21 H 0.670086 0.356785 0.489796 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7816(8) 0.3749(4) 0.4210(9) 0.092(3) Uani 1 1 d . . . . .
H22 H 0.823828 0.394964 0.464279 0.110 Uiso 1 1 calc R U . . .
C23 C 0.8058(7) 0.3663(5) 0.3432(9) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.866457 0.380021 0.332684 0.113 Uiso 1 1 calc R U . . .
C24 C 0.7452(7) 0.3385(4) 0.2809(8) 0.087(3) Uani 1 1 d . . . . .
H24 H 0.764421 0.333665 0.227300 0.105 Uiso 1 1 calc R U . . .
C25 C -0.0329(6) 0.2553(4) 0.2713(7) 0.079(3) Uani 1 1 d . . . . .
C26 C -0.0152(8) 0.2981(4) 0.2291(7) 0.084(3) Uani 1 1 d . . . . .
H26 H -0.057836 0.311546 0.177781 0.101 Uiso 1 1 calc R U . . .
C27 C 0.0793(7) 0.3187(4) 0.2764(7) 0.077(3) Uani 1 1 d . . . . .
C28 C -0.1193(7) 0.2181(5) 0.2526(9) 0.104(4) Uani 1 1 d . . . . .
H28 H -0.175976 0.231716 0.208289 0.156 Uiso 1 1 calc R U . . .
H28A H -0.141917 0.211439 0.306148 0.156 Uiso 1 1 calc R U . . .
H28B H -0.096017 0.187031 0.231075 0.156 Uiso 1 1 calc R U . . .
C29 C 0.1311(9) 0.3667(5) 0.2565(8) 0.104(4) Uani 1 1 d . . . . .
H29 H 0.189272 0.358248 0.232142 0.155 Uiso 1 1 calc R U . . .
H29A H 0.154446 0.385814 0.310295 0.155 Uiso 1 1 calc R U . . .
H29B H 0.082509 0.386647 0.214170 0.155 Uiso 1 1 calc R U . . .
C30 C 0.0832(6) 0.2108(4) 0.4062(7) 0.076(3) Uani 1 1 d . . . . .
C31 C 0.0272(9) 0.1642(6) 0.4057(10) 0.113(4) Uani 1 1 d . . . . .
H31 H -0.035467 0.157799 0.365573 0.136 Uiso 1 1 calc R U . . .
C32 C 0.0748(11) 0.1288(5) 0.4712(10) 0.118(5) Uani 1 1 d . . . . .
H32 H 0.043299 0.097460 0.473917 0.141 Uiso 1 1 calc R U . . .
C33 C 0.1650(8) 0.1393(4) 0.5299(8) 0.097(4) Uani 1 1 d . . . . .
H33 H 0.193119 0.116424 0.574991 0.117 Uiso 1 1 calc R U . . .
C34 C 0.2144(7) 0.1842(4) 0.5219(6) 0.067(2) Uani 1 1 d . . . . .
C35 C 0.3143(6) 0.2011(3) 0.5791(6) 0.0555(19) Uani 1 1 d . . . . .
C36 C 0.4336(5) 0.2577(3) 0.6259(5) 0.0552(19) Uani 1 1 d . . . . .
C37 C 0.4004(6) 0.1763(3) 0.6279(6) 0.062(2) Uani 1 1 d . . . . .
C38 C 0.4886(6) 0.3065(3) 0.6455(5) 0.0565(19) Uani 1 1 d . . . . .
C39 C 0.4308(7) 0.3486(3) 0.6551(6) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.359803 0.346032 0.650231 0.079 Uiso 1 1 calc R U . . .
C40 C 0.4818(8) 0.3955(4) 0.6724(7) 0.077(3) Uani 1 1 d . . . . .
H40 H 0.443448 0.424554 0.677191 0.092 Uiso 1 1 calc R U . . .
C41 C 0.5849(9) 0.3994(4) 0.6821(8) 0.089(3) Uani 1 1 d . . . . .
H41 H 0.617313 0.430822 0.693251 0.107 Uiso 1 1 calc R U . . .
C42 C 0.6435(7) 0.3556(4) 0.6755(8) 0.085(3) Uani 1 1 d . . . . .
H42 H 0.715220 0.357826 0.684721 0.102 Uiso 1 1 calc R U . . .
C43 C 0.5949(7) 0.3098(4) 0.6553(7) 0.079(3) Uani 1 1 d . . . . .
H43 H 0.632949 0.281048 0.648193 0.094 Uiso 1 1 calc R U . . .
C44 C 0.4272(6) 0.1220(3) 0.6478(6) 0.063(2) Uani 1 1 d . . . . .
C45 C 0.5168(9) 0.1032(4) 0.6412(7) 0.084(3) Uani 1 1 d . . . . .
H45 H 0.563455 0.124018 0.621427 0.101 Uiso 1 1 calc R U . . .
C46 C 0.5443(10) 0.0524(4) 0.6632(9) 0.097(3) Uani 1 1 d . . . . .
H46 H 0.609318 0.039528 0.662193 0.117 Uiso 1 1 calc R U . . .
C47 C 0.4704(14) 0.0233(4) 0.6859(9) 0.117(5) Uani 1 1 d . . . . .
H47 H 0.483215 -0.010781 0.700112 0.141 Uiso 1 1 calc R U . . .
C48 C 0.3749(12) 0.0448(4) 0.6880(10) 0.114(4) Uani 1 1 d . . . . .
H48 H 0.324911 0.023951 0.702963 0.136 Uiso 1 1 calc R U . . .
B1 B 0.7490(13) 0.2027(6) 0.5098(10) 0.097(4) Uani 1 1 d . . . . .
B2 B 0.8642(16) 0.4623(9) 0.6799(15) 0.126(6) Uani 1 1 d . . . . .
F1 F 0.6766(14) 0.1943(7) 0.5517(9) 0.233(7) Uani 1 1 d . . . . .
F2 F 0.7109(6) 0.1979(4) 0.4176(5) 0.134(3) Uani 1 1 d . . . . .
F3 F 0.7746(14) 0.2517(6) 0.5294(11) 0.244(7) Uani 1 1 d . . . . .
F4 F 0.8313(12) 0.1749(6) 0.5410(10) 0.266(9) Uani 1 1 d . . . . .
F5 F 0.8028(9) 0.4393(4) 0.6041(8) 0.168(4) Uani 1 1 d . . . . .
F6 F 0.7962(7) 0.4836(4) 0.7211(7) 0.168(4) Uani 1 1 d . . . . .
F7 F 0.9239(7) 0.4927(4) 0.6523(8) 0.161(3) Uani 1 1 d . . . . .
F8 F 0.9191(12) 0.4246(6) 0.7295(10) 0.252(9) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N3 Fe1 N9 178.9(3) . . ?
N3 Fe1 N7 106.3(3) . . ?
N9 Fe1 N7 72.6(3) . . ?
N3 Fe1 N1 73.3(3) . . ?
N9 Fe1 N1 106.8(3) . . ?
N7 Fe1 N1 88.9(3) . . ?
N3 Fe1 N10 105.4(2) . . ?
N9 Fe1 N10 75.7(2) . . ?
N7 Fe1 N10 148.3(3) . . ?
N1 Fe1 N10 101.9(3) . . ?
N3 Fe1 N4 75.2(2) . . ?
N9 Fe1 N4 104.6(3) . . ?
N7 Fe1 N4 97.8(3) . . ?
N1 Fe1 N4 148.5(3) . . ?
N10 Fe1 N4 88.4(3) . . ?
C3 N1 N2 105.2(7) . . ?
C3 N1 Fe1 138.9(7) . . ?
N2 N1 Fe1 115.9(5) . . ?
N1 N2 C1 110.1(8) . . ?
N1 N2 C6 117.0(7) . . ?
C1 N2 C6 132.9(9) . . ?
C6 N3 C10 118.8(7) . . ?
C6 N3 Fe1 120.7(5) . . ?
C10 N3 Fe1 119.8(5) . . ?
C12 N4 C11 107.7(6) . . ?
C12 N4 Fe1 137.0(6) . . ?
C11 N4 Fe1 111.6(5) . . ?
C12 N5 C13 110.1(6) . . ?
C12 N5 H5 124.9 . . ?
C13 N5 H5 124.9 . . ?
C20 N6 C24 117.9(8) . . ?
C27 N7 N8 105.5(7) . . ?
C27 N7 Fe1 137.6(6) . . ?
N8 N7 Fe1 115.1(6) . . ?
C25 N8 N7 111.3(9) . . ?
C25 N8 C30 132.7(8) . . ?
N7 N8 C30 115.8(7) . . ?
C30 N9 C34 120.8(8) . . ?
C30 N9 Fe1 120.8(6) . . ?
C34 N9 Fe1 118.3(6) . . ?
C36 N10 C35 105.9(6) . . ?
C36 N10 Fe1 133.3(5) . . ?
C35 N10 Fe1 112.6(5) . . ?
C36 N11 C37 107.8(6) . . ?
C36 N11 H11 126.1 . . ?
C37 N11 H11 126.1 . . ?
C48 N12 C44 115.7(9) . . ?
C2 C1 N2 105.9(9) . . ?
C2 C1 C4 127.8(11) . . ?
N2 C1 C4 125.8(11) . . ?
C1 C2 C3 107.9(9) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
N1 C3 C2 110.8(9) . . ?
N1 C3 C5 119.6(9) . . ?
C2 C3 C5 129.6(10) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 125.2(9) . . ?
N3 C6 N2 112.4(8) . . ?
C7 C6 N2 122.4(9) . . ?
C6 C7 C8 114.3(9) . . ?
C6 C7 H7 122.8 . . ?
C8 C7 H7 122.8 . . ?
C9 C8 C7 121.5(9) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.0(9) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N3 C10 C9 122.1(8) . . ?
N3 C10 C11 111.9(7) . . ?
C9 C10 C11 126.0(8) . . ?
C13 C11 N4 108.3(7) . . ?
C13 C11 C10 132.6(7) . . ?
N4 C11 C10 119.1(7) . . ?
N4 C12 N5 109.4(7) . . ?
N4 C12 C14 125.6(7) . . ?
N5 C12 C14 125.0(7) . . ?
C11 C13 N5 104.5(6) . . ?
C11 C13 C20 134.1(7) . . ?
N5 C13 C20 121.1(7) . . ?
C15 C14 C19 120.2(9) . . ?
C15 C14 C12 119.0(9) . . ?
C19 C14 C12 120.8(8) . . ?
C14 C15 C16 121.4(12) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 115.6(13) . . ?
C17 C16 H16 122.2 . . ?
C15 C16 H16 122.2 . . ?
C18 C17 C16 122.0(14) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 122.1(15) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 118.5(12) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N6 C20 C21 122.3(7) . . ?
N6 C20 C13 117.0(7) . . ?
C21 C20 C13 120.6(8) . . ?
C20 C21 C22 117.5(10) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 118.2(9) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C24 C23 C22 121.2(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 N6 123.0(11) . . ?
C23 C24 H24 118.5 . . ?
N6 C24 H24 118.5 . . ?
C26 C25 N8 105.2(8) . . ?
C26 C25 C28 132.0(10) . . ?
N8 C25 C28 122.7(11) . . ?
C25 C26 C27 107.7(9) . . ?
C25 C26 H26 126.1 . . ?
C27 C26 H26 126.1 . . ?
N7 C27 C26 110.0(10) . . ?
N7 C27 C29 122.2(8) . . ?
C26 C27 C29 127.7(10) . . ?
C25 C28 H28 109.5 . . ?
C25 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C29 H29 109.5 . . ?
C27 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C30 C31 123.0(10) . . ?
N9 C30 N8 113.7(8) . . ?
C31 C30 N8 123.0(8) . . ?
C32 C31 C30 114.6(10) . . ?
C32 C31 H31 122.7 . . ?
C30 C31 H31 122.7 . . ?
C33 C32 C31 121.7(10) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.8(11) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N9 C34 C33 120.9(9) . . ?
N9 C34 C35 113.2(8) . . ?
C33 C34 C35 125.9(8) . . ?
C37 C35 N10 108.2(7) . . ?
C37 C35 C34 134.3(8) . . ?
N10 C35 C34 116.9(6) . . ?
N10 C36 N11 111.2(6) . . ?
N10 C36 C38 124.7(6) . . ?
N11 C36 C38 124.2(6) . . ?
N11 C37 C35 106.8(7) . . ?
N11 C37 C44 118.9(7) . . ?
C35 C37 C44 134.1(7) . . ?
C39 C38 C43 121.2(8) . . ?
C39 C38 C36 117.6(7) . . ?
C43 C38 C36 121.3(7) . . ?
C38 C39 C40 118.3(8) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 121.3(9) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 119.7(9) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 119.9(9) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 119.5(9) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
C45 C44 N12 122.8(8) . . ?
C45 C44 C37 121.6(8) . . ?
N12 C44 C37 115.6(7) . . ?
C44 C45 C46 121.9(10) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C47 C46 C45 116.0(11) . . ?
C47 C46 H46 122.0 . . ?
C45 C46 H46 122.0 . . ?
C46 C47 C48 119.6(10) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
N12 C48 C47 123.9(12) . . ?
N12 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
F1 B1 F4 111.8(18) . . ?
F1 B1 F3 103.2(16) . . ?
F4 B1 F3 107.8(15) . . ?
F1 B1 F2 111.0(14) . . ?
F4 B1 F2 113.3(14) . . ?
F3 B1 F2 109.1(14) . . ?
F7 B2 F6 116.0(18) . . ?
F7 B2 F8 110.9(17) . . ?
F6 B2 F8 111.7(16) . . ?
F7 B2 F5 106.2(16) . . ?
F6 B2 F5 104.7(15) . . ?
F8 B2 F5 106.7(19) . . ?
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 N3 2.150(7) . ?
Fe1 N9 2.153(7) . ?
Fe1 N7 2.155(7) . ?
Fe1 N1 2.163(7) . ?
Fe1 N10 2.194(6) . ?
Fe1 N4 2.218(7) . ?
N1 C3 1.328(12) . ?
N1 N2 1.369(10) . ?
N2 C1 1.391(12) . ?
N2 C6 1.447(11) . ?
N3 C6 1.317(11) . ?
N3 C10 1.352(10) . ?
N4 C12 1.321(10) . ?
N4 C11 1.390(10) . ?
N5 C12 1.326(9) . ?
N5 C13 1.386(9) . ?
N5 H5 0.8600 . ?
N6 C20 1.332(11) . ?
N6 C24 1.347(11) . ?
N7 C27 1.306(13) . ?
N7 N8 1.377(10) . ?
N8 C25 1.366(12) . ?
N8 C30 1.437(13) . ?
N9 C30 1.275(11) . ?
N9 C34 1.364(12) . ?
N10 C36 1.327(9) . ?
N10 C35 1.392(9) . ?
N11 C36 1.346(10) . ?
N11 C37 1.361(11) . ?
N11 H11 0.8600 . ?
N12 C48 1.323(13) . ?
N12 C44 1.370(12) . ?
C1 C2 1.335(15) . ?
C1 C4 1.448(17) . ?
C2 C3 1.380(15) . ?
C2 H2 0.9300 . ?
C3 C5 1.518(16) . ?
C4 H4 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.376(13) . ?
C7 C8 1.438(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.461(12) . ?
C11 C13 1.376(11) . ?
C12 C14 1.442(12) . ?
C13 C20 1.482(11) . ?
C14 C15 1.370(14) . ?
C14 C19 1.388(14) . ?
C15 C16 1.437(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.33(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(17) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.373(12) . ?
C21 C22 1.426(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.334(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.323(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.349(15) . ?
C25 C28 1.485(13) . ?
C26 C27 1.404(13) . ?
C26 H26 0.9300 . ?
C27 C29 1.503(16) . ?
C28 H28 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C29 H29 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C30 C31 1.432(16) . ?
C31 C32 1.411(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.352(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.479(12) . ?
C35 C37 1.377(11) . ?
C36 C38 1.474(11) . ?
C37 C44 1.487(12) . ?
C38 C39 1.373(12) . ?
C38 C43 1.385(12) . ?
C39 C40 1.404(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.344(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.406(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(13) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.313(13) . ?
C45 C46 1.407(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.352(19) . ?
C46 H46 0.9300 . ?
C47 C48 1.39(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
B1 F1 1.30(2) . ?
B1 F4 1.309(17) . ?
B1 F3 1.349(18) . ?
B1 F2 1.401(16) . ?
B2 F7 1.27(2) . ?
B2 F6 1.342(18) . ?
B2 F8 1.36(2) . ?
B2 F5 1.40(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 C1 -2.7(10) . . . . ?
Fe1 N1 N2 C1 -179.8(6) . . . . ?
C3 N1 N2 C6 179.8(8) . . . . ?
Fe1 N1 N2 C6 2.8(9) . . . . ?
C27 N7 N8 C25 3.0(10) . . . . ?
Fe1 N7 N8 C25 170.7(6) . . . . ?
C27 N7 N8 C30 179.0(9) . . . . ?
Fe1 N7 N8 C30 -13.3(10) . . . . ?
N1 N2 C1 C2 3.7(11) . . . . ?
C6 N2 C1 C2 -179.5(9) . . . . ?
N1 N2 C1 C4 176.9(11) . . . . ?
C6 N2 C1 C4 -6.2(18) . . . . ?
N2 C1 C2 C3 -3.1(13) . . . . ?
C4 C1 C2 C3 -176.1(12) . . . . ?
N2 N1 C3 C2 0.8(12) . . . . ?
Fe1 N1 C3 C2 176.7(8) . . . . ?
N2 N1 C3 C5 180.0(10) . . . . ?
Fe1 N1 C3 C5 -4.1(18) . . . . ?
C1 C2 C3 N1 1.5(14) . . . . ?
C1 C2 C3 C5 -177.6(13) . . . . ?
C10 N3 C6 C7 -0.3(13) . . . . ?
Fe1 N3 C6 C7 -171.3(7) . . . . ?
C10 N3 C6 N2 -179.8(7) . . . . ?
Fe1 N3 C6 N2 9.2(9) . . . . ?
N1 N2 C6 N3 -7.6(10) . . . . ?
C1 N2 C6 N3 175.7(9) . . . . ?
N1 N2 C6 C7 172.9(8) . . . . ?
C1 N2 C6 C7 -3.8(15) . . . . ?
N3 C6 C7 C8 0.5(14) . . . . ?
N2 C6 C7 C8 179.9(9) . . . . ?
C6 C7 C8 C9 -2.0(16) . . . . ?
C7 C8 C9 C10 3.3(16) . . . . ?
C6 N3 C10 C9 1.7(12) . . . . ?
Fe1 N3 C10 C9 172.8(6) . . . . ?
C6 N3 C10 C11 179.8(7) . . . . ?
Fe1 N3 C10 C11 -9.1(9) . . . . ?
C8 C9 C10 N3 -3.2(14) . . . . ?
C8 C9 C10 C11 179.0(9) . . . . ?
C12 N4 C11 C13 -0.1(9) . . . . ?
Fe1 N4 C11 C13 162.2(5) . . . . ?
C12 N4 C11 C10 -178.8(7) . . . . ?
Fe1 N4 C11 C10 -16.6(9) . . . . ?
N3 C10 C11 C13 -161.1(9) . . . . ?
C9 C10 C11 C13 16.9(15) . . . . ?
N3 C10 C11 N4 17.2(10) . . . . ?
C9 C10 C11 N4 -164.7(8) . . . . ?
C11 N4 C12 N5 -0.6(9) . . . . ?
Fe1 N4 C12 N5 -156.1(6) . . . . ?
C11 N4 C12 C14 178.9(8) . . . . ?
Fe1 N4 C12 C14 23.4(13) . . . . ?
C13 N5 C12 N4 1.1(9) . . . . ?
C13 N5 C12 C14 -178.4(7) . . . . ?
N4 C11 C13 N5 0.7(9) . . . . ?
C10 C11 C13 N5 179.2(8) . . . . ?
N4 C11 C13 C20 175.2(9) . . . . ?
C10 C11 C13 C20 -6.3(16) . . . . ?
C12 N5 C13 C11 -1.1(9) . . . . ?
C12 N5 C13 C20 -176.5(7) . . . . ?
N4 C12 C14 C15 46.4(13) . . . . ?
N5 C12 C14 C15 -134.2(10) . . . . ?
N4 C12 C14 C19 -135.7(10) . . . . ?
N5 C12 C14 C19 43.7(13) . . . . ?
C19 C14 C15 C16 3.6(16) . . . . ?
C12 C14 C15 C16 -178.5(10) . . . . ?
C14 C15 C16 C17 -2.5(18) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C15 C14 C19 C18 -4.4(16) . . . . ?
C12 C14 C19 C18 177.7(11) . . . . ?
C17 C18 C19 C14 4(2) . . . . ?
C24 N6 C20 C21 -1.5(13) . . . . ?
C24 N6 C20 C13 -178.0(8) . . . . ?
C11 C13 C20 N6 -121.7(10) . . . . ?
N5 C13 C20 N6 52.1(11) . . . . ?
C11 C13 C20 C21 61.8(13) . . . . ?
N5 C13 C20 C21 -124.5(9) . . . . ?
N6 C20 C21 C22 2.0(14) . . . . ?
C13 C20 C21 C22 178.4(8) . . . . ?
C20 C21 C22 C23 -1.8(16) . . . . ?
C21 C22 C23 C24 1.2(19) . . . . ?
C22 C23 C24 N6 -1(2) . . . . ?
C20 N6 C24 C23 0.8(16) . . . . ?
N7 N8 C25 C26 -0.4(11) . . . . ?
C30 N8 C25 C26 -175.4(11) . . . . ?
N7 N8 C25 C28 177.8(9) . . . . ?
C30 N8 C25 C28 2.8(17) . . . . ?
N8 C25 C26 C27 -2.3(12) . . . . ?
C28 C25 C26 C27 179.8(11) . . . . ?
N8 N7 C27 C26 -4.4(11) . . . . ?
Fe1 N7 C27 C26 -167.8(8) . . . . ?
N8 N7 C27 C29 178.6(10) . . . . ?
Fe1 N7 C27 C29 15.2(17) . . . . ?
C25 C26 C27 N7 4.3(13) . . . . ?
C25 C26 C27 C29 -178.8(11) . . . . ?
C34 N9 C30 C31 -1.1(15) . . . . ?
Fe1 N9 C30 C31 -178.5(9) . . . . ?
C34 N9 C30 N8 -175.1(8) . . . . ?
Fe1 N9 C30 N8 7.5(12) . . . . ?
C25 N8 C30 N9 179.0(9) . . . . ?
N7 N8 C30 N9 4.1(13) . . . . ?
C25 N8 C30 C31 5.0(18) . . . . ?
N7 N8 C30 C31 -169.9(10) . . . . ?
N9 C30 C31 C32 1.5(19) . . . . ?
N8 C30 C31 C32 174.9(12) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 -4(2) . . . . ?
C30 N9 C34 C33 -1.9(14) . . . . ?
Fe1 N9 C34 C33 175.5(8) . . . . ?
C30 N9 C34 C35 -179.2(8) . . . . ?
Fe1 N9 C34 C35 -1.7(10) . . . . ?
C32 C33 C34 N9 4.5(18) . . . . ?
C32 C33 C34 C35 -178.6(11) . . . . ?
C36 N10 C35 C37 -1.0(9) . . . . ?
Fe1 N10 C35 C37 152.1(6) . . . . ?
C36 N10 C35 C34 -173.6(7) . . . . ?
Fe1 N10 C35 C34 -20.5(9) . . . . ?
N9 C34 C35 C37 -155.2(9) . . . . ?
C33 C34 C35 C37 27.8(17) . . . . ?
N9 C34 C35 N10 15.1(11) . . . . ?
C33 C34 C35 N10 -162.0(10) . . . . ?
C35 N10 C36 N11 2.2(9) . . . . ?
Fe1 N10 C36 N11 -142.8(6) . . . . ?
C35 N10 C36 C38 -177.5(8) . . . . ?
Fe1 N10 C36 C38 37.6(12) . . . . ?
C37 N11 C36 N10 -2.6(10) . . . . ?
C37 N11 C36 C38 177.1(8) . . . . ?
C36 N11 C37 C35 1.8(10) . . . . ?
C36 N11 C37 C44 177.1(7) . . . . ?
N10 C35 C37 N11 -0.5(9) . . . . ?
C34 C35 C37 N11 170.3(9) . . . . ?
N10 C35 C37 C44 -174.8(9) . . . . ?
C34 C35 C37 C44 -4.0(17) . . . . ?
N10 C36 C38 C39 33.1(12) . . . . ?
N11 C36 C38 C39 -146.5(9) . . . . ?
N10 C36 C38 C43 -147.9(9) . . . . ?
N11 C36 C38 C43 32.6(13) . . . . ?
C43 C38 C39 C40 2.0(13) . . . . ?
C36 C38 C39 C40 -179.0(8) . . . . ?
C38 C39 C40 C41 -2.0(14) . . . . ?
C39 C40 C41 C42 -0.4(16) . . . . ?
C40 C41 C42 C43 2.8(17) . . . . ?
C41 C42 C43 C38 -2.9(16) . . . . ?
C39 C38 C43 C42 0.5(15) . . . . ?
C36 C38 C43 C42 -178.5(9) . . . . ?
C48 N12 C44 C45 2.9(15) . . . . ?
C48 N12 C44 C37 -179.7(10) . . . . ?
N11 C37 C44 C45 -40.2(13) . . . . ?
C35 C37 C44 C45 133.5(11) . . . . ?
N11 C37 C44 N12 142.3(9) . . . . ?
C35 C37 C44 N12 -43.9(14) . . . . ?
N12 C44 C45 C46 -5.2(17) . . . . ?
C37 C44 C45 C46 177.6(9) . . . . ?
C44 C45 C46 C47 4.2(18) . . . . ?
C45 C46 C47 C48 -1.2(19) . . . . ?
C44 N12 C48 C47 0.2(19) . . . . ?
C46 C47 C48 N12 -1(2) . . . . ?
