#------------------------------------------------------------------------------
#$Date: 2021-09-14 00:57:48 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128964.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_7128964
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                 104.0270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1562(6)
_cell_length_b                   25.4851(10)
_cell_length_c                   14.9807(7)
_cell_measurement_reflns_used    17340
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      37.09
_cell_measurement_theta_min      2.245
_cell_volume                     4873.1(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      20(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku Imaging Plate system'
_diffrn_measurement_method       IP
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20187
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         37.042
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  2.8509
_exptl_absorpt_correction_T_min  1.4738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_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          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4314
_reflns_number_total             8434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04346c2.cif
_cod_data_source_block           Comp1_20K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128964
_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   0.926
_shelx_estimated_absorpt_t_max   0.962
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 0.76361(6) 0.29450(3) 0.55837(6) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.8442(4) 0.3469(3) 0.4975(4) 0.0664(17) Uani 1 1 d . . . . .
N2 N 0.8136(4) 0.3985(3) 0.4965(4) 0.0675(17) Uani 1 1 d . . . . .
N3 N 0.6880(3) 0.3651(2) 0.5608(3) 0.0463(12) Uani 1 1 d . . . . .
N4 N 0.6421(3) 0.27448(19) 0.6232(3) 0.0428(12) Uani 1 1 d . . . . .
N5 N 0.4969(4) 0.2425(2) 0.6476(3) 0.0509(13) Uani 1 1 d . . . . .
H5 H 0.451608 0.219652 0.659329 0.061 Uiso 1 1 calc R U . . .
N6 N 0.3510(3) 0.3128(2) 0.7174(4) 0.0515(13) Uani 1 1 d . . . . .
N7 N 0.8884(4) 0.2966(2) 0.6733(4) 0.0521(13) Uani 1 1 d . . . . .
N8 N 0.9590(4) 0.2564(2) 0.6796(4) 0.0579(14) Uani 1 1 d . . . . .
N9 N 0.8390(3) 0.22483(18) 0.5562(3) 0.0423(11) Uani 1 1 d . . . . .
N10 N 0.6718(3) 0.25777(17) 0.4394(3) 0.0383(11) Uani 1 1 d . . . . .
N11 N 0.5321(3) 0.21666(19) 0.3587(3) 0.0461(13) Uani 1 1 d . . . . .
H11 H 0.467291 0.211529 0.326942 0.055 Uiso 1 1 calc R U . . .
N12 N 0.6546(4) 0.0921(2) 0.3481(4) 0.0571(14) Uani 1 1 d . . . . .
C1 C 0.8754(7) 0.4295(4) 0.4546(6) 0.093(3) Uani 1 1 d . . . . .
C2 C 0.9488(7) 0.3978(5) 0.4336(6) 0.105(4) Uani 1 1 d . . . . .
H2 H 1.003445 0.408072 0.405860 0.127 Uiso 1 1 calc R U . . .
C3 C 0.9290(6) 0.3479(5) 0.4601(6) 0.100(3) Uani 1 1 d . . . . .
C4 C 0.8582(8) 0.4870(4) 0.4343(7) 0.130(4) Uani 1 1 d . . . . .
H4 H 0.871813 0.506607 0.492250 0.195 Uiso 1 1 calc R U . . .
H4A H 0.785565 0.492762 0.400019 0.195 Uiso 1 1 calc R U . . .
H4B H 0.905880 0.499002 0.397511 0.195 Uiso 1 1 calc R U . . .
C5 C 0.9866(7) 0.2980(5) 0.4520(8) 0.142(5) Uani 1 1 d . . . . .
H5A H 0.996030 0.277856 0.509052 0.214 Uiso 1 1 calc R U . . .
H5B H 1.055211 0.306443 0.441000 0.214 Uiso 1 1 calc R U . . .
H5C H 0.946065 0.277266 0.400445 0.214 Uiso 1 1 calc R U . . .
C6 C 0.7264(5) 0.4085(3) 0.5337(5) 0.0594(18) Uani 1 1 d . . . . .
C7 C 0.6841(6) 0.4576(3) 0.5413(5) 0.072(2) Uani 1 1 d . . . . .
H7 H 0.713819 0.488388 0.522398 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5975(6) 0.4600(3) 0.5772(5) 0.074(2) Uani 1 1 d . . . . .
H8 H 0.566426 0.493064 0.583056 0.089 Uiso 1 1 calc R U . . .
C9 C 0.5550(5) 0.4150(3) 0.6048(4) 0.0575(17) Uani 1 1 d . . . . .
H9 H 0.494878 0.416645 0.629300 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6026(4) 0.3674(2) 0.5958(4) 0.0479(15) Uani 1 1 d . . . . .
C11 C 0.5703(4) 0.3159(2) 0.6183(4) 0.0409(14) Uani 1 1 d . . . . .
C12 C 0.5950(4) 0.2311(2) 0.6405(4) 0.0421(14) Uani 1 1 d . . . . .
C13 C 0.4792(4) 0.2948(3) 0.6338(4) 0.0469(15) Uani 1 1 d . . . . .
C14 C 0.6379(5) 0.1791(2) 0.6494(4) 0.0481(15) Uani 1 1 d . . . . .
C15 C 0.7395(5) 0.1695(3) 0.7011(4) 0.0575(17) Uani 1 1 d . . . . .
H15 H 0.779995 0.197750 0.732435 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7829(6) 0.1195(3) 0.7079(5) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.851616 0.113334 0.744605 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7230(7) 0.0781(3) 0.6591(5) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.752413 0.043920 0.660844 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6225(6) 0.0868(3) 0.6092(5) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.581774 0.058557 0.578051 0.091 Uiso 1 1 calc R U . . .
C19 C 0.5805(5) 0.1363(3) 0.6040(4) 0.0573(17) Uani 1 1 d . . . . .
H19 H 0.510834 0.141750 0.568847 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3794(4) 0.3207(2) 0.6388(4) 0.0497(16) Uani 1 1 d . . . . .
C21 C 0.3213(5) 0.3502(3) 0.5683(5) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.345409 0.356256 0.514270 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2269(5) 0.3711(3) 0.5768(6) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.182980 0.389705 0.527196 0.104 Uiso 1 1 calc R U . . .
C23 C 0.1981(5) 0.3646(3) 0.6577(5) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.135544 0.380025 0.666701 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2620(5) 0.3351(3) 0.7263(5) 0.0585(17) Uani 1 1 d . . . . .
H24 H 0.241784 0.330517 0.782477 0.070 Uiso 1 1 calc R U . . .
C25 C 1.0437(4) 0.2625(3) 0.7531(4) 0.0565(17) Uani 1 1 d . . . . .
C26 C 1.0256(5) 0.3090(3) 0.7938(5) 0.0617(19) Uani 1 1 d . . . . .
H26 H 1.069963 0.324702 0.846649 0.074 Uiso 1 1 calc R U . . .
C27 C 0.9300(5) 0.3287(2) 0.7429(4) 0.0508(16) Uani 1 1 d . . . . .
C28 C 1.1343(5) 0.2269(3) 0.7790(5) 0.065(2) Uani 1 1 d . . . . .
H28 H 1.110493 0.192105 0.792881 0.098 Uiso 1 1 calc R U . . .
H28A H 1.184161 0.240780 0.833372 0.098 Uiso 1 1 calc R U . . .
H28B H 1.168509 0.224211 0.727866 0.098 Uiso 1 1 calc R U . . .
C29 C 0.8777(5) 0.3798(3) 0.7560(5) 0.0624(18) Uani 1 1 d . . . . .
H29 H 0.882566 0.404189 0.706663 0.094 Uiso 1 1 calc R U . . .
H29A H 0.912634 0.395086 0.815609 0.094 Uiso 1 1 calc R U . . .
H29B H 0.803789 0.373380 0.754390 0.094 Uiso 1 1 calc R U . . .
C30 C 0.9295(4) 0.2158(2) 0.6144(4) 0.0497(16) Uani 1 1 d . . . . .
C31 C 0.9857(5) 0.1694(3) 0.6130(5) 0.072(2) Uani 1 1 d . . . . .
H31 H 1.050555 0.163166 0.656067 0.087 Uiso 1 1 calc R U . . .
C32 C 0.9432(5) 0.1334(3) 0.5466(5) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.981554 0.102459 0.541473 0.090 Uiso 1 1 calc R U . . .
C33 C 0.8467(5) 0.1406(3) 0.4870(5) 0.0650(19) Uani 1 1 d . . . . .
H33 H 0.815767 0.114308 0.443976 0.078 Uiso 1 1 calc R U . . .
C34 C 0.7968(4) 0.1877(2) 0.4927(4) 0.0451(15) Uani 1 1 d . . . . .
C35 C 0.6951(4) 0.2041(2) 0.4365(4) 0.0414(13) Uani 1 1 d . . . . .
C36 C 0.5743(4) 0.2634(2) 0.3892(4) 0.0410(14) Uani 1 1 d . . . . .
C37 C 0.6073(4) 0.1779(2) 0.3857(4) 0.0440(14) Uani 1 1 d . . . . .
C38 C 0.5178(4) 0.3125(2) 0.3656(4) 0.0453(15) Uani 1 1 d . . . . .
C39 C 0.5726(4) 0.3582(2) 0.3526(4) 0.0459(15) Uani 1 1 d . . . . .
H39 H 0.646413 0.356895 0.360582 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5198(5) 0.4047(2) 0.3284(4) 0.0523(16) Uani 1 1 d . . . . .
H40 H 0.557680 0.435767 0.322661 0.063 Uiso 1 1 calc R U . . .
C41 C 0.4112(5) 0.4064(3) 0.3122(5) 0.0567(17) Uani 1 1 d . . . . .
H41 H 0.374663 0.438093 0.292514 0.068 Uiso 1 1 calc R U . . .
C42 C 0.3574(5) 0.3624(2) 0.3248(4) 0.0544(17) Uani 1 1 d . . . . .
H42 H 0.283426 0.363939 0.315224 0.065 Uiso 1 1 calc R U . . .
C43 C 0.4090(4) 0.3153(3) 0.3513(4) 0.0485(15) Uani 1 1 d . . . . .
H43 H 0.370264 0.285033 0.359771 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5811(5) 0.1232(2) 0.3677(4) 0.0504(15) Uani 1 1 d . . . . .
C45 C 0.4826(5) 0.1036(2) 0.3710(4) 0.0525(16) Uani 1 1 d . . . . .
H45 H 0.431509 0.126449 0.384876 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4599(5) 0.0519(3) 0.3545(5) 0.0645(19) Uani 1 1 d . . . . .
H46 H 0.392942 0.038246 0.355413 0.077 Uiso 1 1 calc R U . . .
C47 C 0.5376(6) 0.0195(3) 0.3363(5) 0.070(2) Uani 1 1 d . . . . .
H47 H 0.524934 -0.016921 0.325536 0.084 Uiso 1 1 calc R U . . .
C48 C 0.6324(5) 0.0406(2) 0.3340(5) 0.0618(18) Uani 1 1 d . . . . .
H48 H 0.684924 0.018065 0.321835 0.074 Uiso 1 1 calc R U . . .
B1 B 0.2671(8) 0.1895(5) 0.5118(7) 0.091(4) Uani 1 1 d . U . . .
B2 B 0.1234(8) 0.4582(5) 0.3007(9) 0.092(4) Uani 1 1 d . . . . .
F1 F 0.3385(4) 0.2001(3) 0.4634(3) 0.1145(19) Uani 1 1 d . . . . .
F2 F 0.3177(3) 0.1830(2) 0.6048(3) 0.0945(16) Uani 1 1 d . . . . .
F3 F 0.2181(10) 0.1449(4) 0.4711(7) 0.163(5) Uani 0.808(16) 1 d . . P A 1
F4 F 0.1964(6) 0.2271(4) 0.5082(5) 0.131(5) Uani 0.808(16) 1 d . . P A 1
F5 F 0.1865(4) 0.4351(2) 0.3858(4) 0.1131(18) Uani 1 1 d . . . . .
F6 F 0.1903(3) 0.4800(2) 0.2558(4) 0.1098(17) Uani 1 1 d . . . . .
F7 F 0.0747(4) 0.4990(2) 0.3381(4) 0.1180(19) Uani 1 1 d . . . . .
F8 F 0.0660(5) 0.4214(3) 0.2634(4) 0.162(3) Uani 1 1 d . . . . .
F9 F 0.270(3) 0.2560(10) 0.487(2) 0.113(13) Uani 0.192(16) 1 d . . P A -1
F10 F 0.169(2) 0.1778(14) 0.4962(17) 0.085(11) Uani 0.192(16) 1 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 0.0033 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'
N N 0.0061 0.0033 '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'
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'
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
N9 Fe1 N1 104.7(2) . . ?
N9 Fe1 N3 179.7(2) . . ?
N1 Fe1 N3 75.1(2) . . ?
N9 Fe1 N7 75.19(19) . . ?
N1 Fe1 N7 87.8(2) . . ?
N3 Fe1 N7 104.59(19) . . ?
N9 Fe1 N10 77.39(17) . . ?
N1 Fe1 N10 99.5(2) . . ?
N3 Fe1 N10 102.84(17) . . ?
N7 Fe1 N10 152.57(18) . . ?
N9 Fe1 N4 102.78(19) . . ?
N1 Fe1 N4 152.5(2) . . ?
N3 Fe1 N4 77.37(19) . . ?
N7 Fe1 N4 99.14(18) . . ?
N10 Fe1 N4 86.54(17) . . ?
C3 N1 N2 104.1(7) . . ?
C3 N1 Fe1 139.1(7) . . ?
N2 N1 Fe1 116.5(4) . . ?
N1 N2 C1 110.3(7) . . ?
N1 N2 C6 115.5(5) . . ?
C1 N2 C6 134.1(8) . . ?
C6 N3 C10 119.9(6) . . ?
C6 N3 Fe1 120.2(4) . . ?
C10 N3 Fe1 119.7(4) . . ?
C12 N4 C11 107.3(5) . . ?
C12 N4 Fe1 136.9(4) . . ?
C11 N4 Fe1 111.5(4) . . ?
C12 N5 C13 109.3(5) . . ?
C12 N5 H5 125.4 . . ?
C13 N5 H5 125.4 . . ?
C20 N6 C24 117.5(5) . . ?
C27 N7 N8 105.2(5) . . ?
C27 N7 Fe1 139.2(4) . . ?
N8 N7 Fe1 115.2(4) . . ?
N7 N8 C25 112.1(5) . . ?
N7 N8 C30 115.6(5) . . ?
C25 N8 C30 132.2(5) . . ?
C30 N9 C34 119.5(5) . . ?
C30 N9 Fe1 120.5(4) . . ?
C34 N9 Fe1 119.9(4) . . ?
C36 N10 C35 106.0(4) . . ?
C36 N10 Fe1 134.9(4) . . ?
C35 N10 Fe1 111.9(3) . . ?
C36 N11 C37 108.9(4) . . ?
C36 N11 H11 125.5 . . ?
C37 N11 H11 125.5 . . ?
C44 N12 C48 118.0(5) . . ?
C2 C1 N2 107.2(9) . . ?
C2 C1 C4 128.0(8) . . ?
N2 C1 C4 124.7(10) . . ?
C1 C2 C3 106.7(8) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
N1 C3 C2 111.5(10) . . ?
N1 C3 C5 119.9(10) . . ?
C2 C3 C5 128.6(8) . . ?
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 122.7(6) . . ?
N3 C6 N2 112.2(7) . . ?
C7 C6 N2 125.1(7) . . ?
C8 C7 C6 117.4(7) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C7 C8 C9 120.9(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N3 C10 C9 120.9(6) . . ?
N3 C10 C11 111.7(5) . . ?
C9 C10 C11 127.4(6) . . ?
C13 C11 N4 107.3(5) . . ?
C13 C11 C10 135.1(6) . . ?
N4 C11 C10 117.6(5) . . ?
N4 C12 N5 109.7(5) . . ?
N4 C12 C14 126.7(5) . . ?
N5 C12 C14 123.6(5) . . ?
N5 C13 C11 106.5(5) . . ?
N5 C13 C20 123.2(5) . . ?
C11 C13 C20 130.2(6) . . ?
C15 C14 C19 117.6(6) . . ?
C15 C14 C12 121.1(6) . . ?
C19 C14 C12 121.3(5) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 121.6(6) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
N6 C20 C21 122.8(6) . . ?
N6 C20 C13 114.6(5) . . ?
C21 C20 C13 122.6(6) . . ?
C20 C21 C22 119.0(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 118.4(6) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
N6 C24 C23 123.3(6) . . ?
N6 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N8 C25 C26 105.0(6) . . ?
N8 C25 C28 126.1(6) . . ?
C26 C25 C28 128.9(6) . . ?
C25 C26 C27 107.2(6) . . ?
C25 C26 H26 126.4 . . ?
C27 C26 H26 126.4 . . ?
N7 C27 C26 110.5(6) . . ?
N7 C27 C29 121.2(6) . . ?
C26 C27 C29 128.2(6) . . ?
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 122.4(6) . . ?
N9 C30 N8 112.6(5) . . ?
C31 C30 N8 125.0(6) . . ?
C32 C31 C30 116.9(6) . . ?
C32 C31 H31 121.5 . . ?
C30 C31 H31 121.5 . . ?
C31 C32 C33 122.2(6) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 116.9(6) . . ?
C32 C33 H33 121.5 . . ?
C34 C33 H33 121.5 . . ?
N9 C34 C33 121.9(5) . . ?
N9 C34 C35 111.5(5) . . ?
C33 C34 C35 126.6(6) . . ?
C37 C35 N10 109.0(5) . . ?
C37 C35 C34 134.6(5) . . ?
N10 C35 C34 116.0(5) . . ?
N10 C36 N11 111.1(5) . . ?
N10 C36 C38 126.6(5) . . ?
N11 C36 C38 122.3(5) . . ?
N11 C37 C35 104.9(5) . . ?
N11 C37 C44 120.7(5) . . ?
C35 C37 C44 134.0(6) . . ?
C43 C38 C39 118.5(5) . . ?
C43 C38 C36 121.8(5) . . ?
C39 C38 C36 119.7(5) . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.2(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.8(6) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 121.1(6) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 120.0(6) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
N12 C44 C45 121.4(5) . . ?
N12 C44 C37 117.4(5) . . ?
C45 C44 C37 121.2(6) . . ?
C46 C45 C44 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 118.1(6) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
C48 C47 C46 119.4(6) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
N12 C48 C47 122.9(6) . . ?
N12 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
F10 B1 F4 59.8(18) . . ?
F10 B1 F1 138.4(13) . . ?
F4 B1 F1 114.0(10) . . ?
F10 B1 F3 52.3(16) . . ?
F4 B1 F3 109.2(9) . . ?
F1 B1 F3 104.0(12) . . ?
F10 B1 F2 111.5(13) . . ?
F4 B1 F2 106.6(10) . . ?
F1 B1 F2 109.5(7) . . ?
F3 B1 F2 113.7(9) . . ?
F10 B1 F9 105(2) . . ?
F4 B1 F9 48.5(12) . . ?
F1 B1 F9 68.6(12) . . ?
F3 B1 F9 138.0(12) . . ?
F2 B1 F9 107.5(13) . . ?
F8 B2 F6 118.9(11) . . ?
F8 B2 F7 116.6(8) . . ?
F6 B2 F7 108.1(8) . . ?
F8 B2 F5 103.9(8) . . ?
F6 B2 F5 107.4(7) . . ?
F7 B2 F5 99.6(9) . . ?
B1 F1 F9 66.2(11) . . ?
F10 F3 B1 60.3(12) . . ?
F10 F4 F9 135(2) . . ?
F10 F4 B1 58.8(16) . . ?
F9 F4 B1 82.2(15) . . ?
F4 F9 B1 49.3(9) . . ?
F4 F9 F1 92.2(15) . . ?
B1 F9 F1 45.2(9) . . ?
F3 F10 B1 67(2) . . ?
F3 F10 F4 125(2) . . ?
B1 F10 F4 61.4(12) . . ?
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 N9 2.038(5) . ?
Fe1 N1 2.052(6) . ?
Fe1 N3 2.060(5) . ?
Fe1 N7 2.071(5) . ?
Fe1 N10 2.114(4) . ?
Fe1 N4 2.124(5) . ?
N1 C3 1.364(9) . ?
N1 N2 1.374(8) . ?
N2 C1 1.387(9) . ?
N2 C6 1.416(9) . ?
N3 C6 1.320(8) . ?
N3 C10 1.352(7) . ?
N4 C12 1.324(7) . ?
N4 C11 1.407(7) . ?
N5 C12 1.352(7) . ?
N5 C13 1.360(8) . ?
N5 H5 0.8800 . ?
N6 C20 1.334(8) . ?
N6 C24 1.337(8) . ?
N7 C27 1.335(7) . ?
N7 N8 1.370(7) . ?
N8 C25 1.373(7) . ?
N8 C30 1.410(8) . ?
N9 C30 1.314(7) . ?
N9 C34 1.361(7) . ?
N10 C36 1.328(6) . ?
N10 C35 1.404(7) . ?
N11 C36 1.345(7) . ?
N11 C37 1.387(7) . ?
N11 H11 0.8800 . ?
N12 C44 1.337(7) . ?
N12 C48 1.350(8) . ?
C1 C2 1.352(13) . ?
C1 C4 1.502(14) . ?
C2 C3 1.377(14) . ?
C2 H2 0.9500 . ?
C3 C5 1.499(15) . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.385(10) . ?
C7 C8 1.374(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.444(8) . ?
C11 C13 1.385(8) . ?
C12 C14 1.434(8) . ?
C13 C20 1.488(8) . ?
C14 C15 1.395(8) . ?
C14 C19 1.405(8) . ?
C15 C16 1.389(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.369(8) . ?
C21 C22 1.386(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 C28 1.472(9) . ?
C26 C27 1.397(9) . ?
C26 H26 0.9500 . ?
C27 C29 1.508(9) . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.397(9) . ?
C31 C32 1.369(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.459(8) . ?
C35 C37 1.390(7) . ?
C36 C38 1.456(8) . ?
C37 C44 1.445(8) . ?
C38 C43 1.397(8) . ?
C38 C39 1.408(8) . ?
C39 C40 1.379(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.402(8) . ?
C45 C46 1.361(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.365(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
B1 F10 1.29(3) . ?
B1 F4 1.328(14) . ?
B1 F1 1.345(11) . ?
B1 F3 1.375(13) . ?
B1 F2 1.400(10) . ?
B1 F9 1.74(3) . ?
B2 F8 1.248(13) . ?
B2 F6 1.349(9) . ?
B2 F7 1.406(12) . ?
B2 F5 1.467(12) . ?
F1 F9 1.77(3) . ?
F3 F10 1.18(4) . ?
F4 F10 1.31(3) . ?
F4 F9 1.31(3) . ?
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 3.2(7) . . . . ?
Fe1 N1 N2 C1 179.2(4) . . . . ?
C3 N1 N2 C6 -179.0(6) . . . . ?
Fe1 N1 N2 C6 -3.0(7) . . . . ?
C27 N7 N8 C25 0.9(7) . . . . ?
Fe1 N7 N8 C25 175.0(4) . . . . ?
C27 N7 N8 C30 177.5(5) . . . . ?
Fe1 N7 N8 C30 -8.4(7) . . . . ?
N1 N2 C1 C2 -3.2(9) . . . . ?
C6 N2 C1 C2 179.6(7) . . . . ?
N1 N2 C1 C4 174.6(7) . . . . ?
C6 N2 C1 C4 -2.6(13) . . . . ?
N2 C1 C2 C3 1.8(9) . . . . ?
C4 C1 C2 C3 -175.9(8) . . . . ?
N2 N1 C3 C2 -2.0(9) . . . . ?
Fe1 N1 C3 C2 -176.6(5) . . . . ?
N2 N1 C3 C5 178.4(8) . . . . ?
Fe1 N1 C3 C5 3.8(13) . . . . ?
C1 C2 C3 N1 0.1(10) . . . . ?
C1 C2 C3 C5 179.6(9) . . . . ?
C10 N3 C6 C7 1.5(9) . . . . ?
Fe1 N3 C6 C7 -174.3(5) . . . . ?
C10 N3 C6 N2 -178.2(5) . . . . ?
Fe1 N3 C6 N2 6.0(7) . . . . ?
N1 N2 C6 N3 -1.8(8) . . . . ?
C1 N2 C6 N3 175.3(7) . . . . ?
N1 N2 C6 C7 178.5(6) . . . . ?
C1 N2 C6 C7 -4.4(12) . . . . ?
N3 C6 C7 C8 -1.2(10) . . . . ?
N2 C6 C7 C8 178.4(6) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C6 N3 C10 C9 -0.8(9) . . . . ?
Fe1 N3 C10 C9 175.0(4) . . . . ?
C6 N3 C10 C11 177.9(5) . . . . ?
Fe1 N3 C10 C11 -6.3(6) . . . . ?
C8 C9 C10 N3 -0.1(9) . . . . ?
C8 C9 C10 C11 -178.6(6) . . . . ?
C12 N4 C11 C13 0.2(6) . . . . ?
Fe1 N4 C11 C13 160.9(4) . . . . ?
C12 N4 C11 C10 -177.3(5) . . . . ?
Fe1 N4 C11 C10 -16.5(6) . . . . ?
N3 C10 C11 C13 -161.4(6) . . . . ?
C9 C10 C11 C13 17.3(11) . . . . ?
N3 C10 C11 N4 15.2(7) . . . . ?
C9 C10 C11 N4 -166.2(6) . . . . ?
C11 N4 C12 N5 -0.4(6) . . . . ?
Fe1 N4 C12 N5 -153.8(4) . . . . ?
C11 N4 C12 C14 178.7(5) . . . . ?
Fe1 N4 C12 C14 25.4(9) . . . . ?
C13 N5 C12 N4 0.5(7) . . . . ?
C13 N5 C12 C14 -178.7(5) . . . . ?
C12 N5 C13 C11 -0.4(7) . . . . ?
C12 N5 C13 C20 -178.7(6) . . . . ?
N4 C11 C13 N5 0.1(6) . . . . ?
C10 C11 C13 N5 176.9(6) . . . . ?
N4 C11 C13 C20 178.3(6) . . . . ?
C10 C11 C13 C20 -4.9(12) . . . . ?
N4 C12 C14 C15 45.0(9) . . . . ?
N5 C12 C14 C15 -136.0(6) . . . . ?
N4 C12 C14 C19 -132.8(7) . . . . ?
N5 C12 C14 C19 46.2(9) . . . . ?
C19 C14 C15 C16 -0.1(9) . . . . ?
C12 C14 C15 C16 -178.0(6) . . . . ?
C14 C15 C16 C17 1.6(10) . . . . ?
C15 C16 C17 C18 -2.6(11) . . . . ?
C16 C17 C18 C19 2.0(11) . . . . ?
C17 C18 C19 C14 -0.3(11) . . . . ?
C15 C14 C19 C18 -0.6(10) . . . . ?
C12 C14 C19 C18 177.3(6) . . . . ?
C24 N6 C20 C21 -0.3(10) . . . . ?
C24 N6 C20 C13 179.9(6) . . . . ?
N5 C13 C20 N6 55.0(8) . . . . ?
C11 C13 C20 N6 -122.9(7) . . . . ?
N5 C13 C20 C21 -124.9(7) . . . . ?
C11 C13 C20 C21 57.2(10) . . . . ?
N6 C20 C21 C22 -2.7(11) . . . . ?
C13 C20 C21 C22 177.2(7) . . . . ?
C20 C21 C22 C23 4.3(13) . . . . ?
C21 C22 C23 C24 -3.2(12) . . . . ?
C20 N6 C24 C23 1.5(10) . . . . ?
C22 C23 C24 N6 0.2(11) . . . . ?
N7 N8 C25 C26 -0.7(7) . . . . ?
C30 N8 C25 C26 -176.6(6) . . . . ?
N7 N8 C25 C28 -179.2(6) . . . . ?
C30 N8 C25 C28 5.0(12) . . . . ?
N8 C25 C26 C27 0.3(7) . . . . ?
C28 C25 C26 C27 178.7(7) . . . . ?
N8 N7 C27 C26 -0.6(7) . . . . ?
Fe1 N7 C27 C26 -172.6(5) . . . . ?
N8 N7 C27 C29 176.4(5) . . . . ?
Fe1 N7 C27 C29 4.5(10) . . . . ?
C25 C26 C27 N7 0.2(8) . . . . ?
C25 C26 C27 C29 -176.6(6) . . . . ?
C34 N9 C30 C31 1.0(10) . . . . ?
Fe1 N9 C30 C31 -177.5(5) . . . . ?
C34 N9 C30 N8 -175.9(5) . . . . ?
Fe1 N9 C30 N8 5.6(7) . . . . ?
N7 N8 C30 N9 2.0(8) . . . . ?
C25 N8 C30 N9 177.8(6) . . . . ?
N7 N8 C30 C31 -174.8(6) . . . . ?
C25 N8 C30 C31 1.0(12) . . . . ?
N9 C30 C31 C32 1.0(11) . . . . ?
N8 C30 C31 C32 177.5(7) . . . . ?
C30 C31 C32 C33 -3.8(12) . . . . ?
C31 C32 C33 C34 4.3(12) . . . . ?
C30 N9 C34 C33 -0.4(9) . . . . ?
Fe1 N9 C34 C33 178.1(5) . . . . ?
C30 N9 C34 C35 178.2(5) . . . . ?
Fe1 N9 C34 C35 -3.3(7) . . . . ?
C32 C33 C34 N9 -2.2(10) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
C36 N10 C35 C37 -2.0(6) . . . . ?
Fe1 N10 C35 C37 153.0(4) . . . . ?
C36 N10 C35 C34 -175.8(5) . . . . ?
Fe1 N10 C35 C34 -20.8(6) . . . . ?
N9 C34 C35 C37 -155.6(6) . . . . ?
C33 C34 C35 C37 22.8(11) . . . . ?
N9 C34 C35 N10 16.2(7) . . . . ?
C33 C34 C35 N10 -165.4(6) . . . . ?
C35 N10 C36 N11 3.4(6) . . . . ?
Fe1 N10 C36 N11 -143.0(4) . . . . ?
C35 N10 C36 C38 -174.9(5) . . . . ?
Fe1 N10 C36 C38 38.7(8) . . . . ?
C37 N11 C36 N10 -3.5(6) . . . . ?
C37 N11 C36 C38 174.8(5) . . . . ?
C36 N11 C37 C35 2.1(6) . . . . ?
C36 N11 C37 C44 175.6(5) . . . . ?
N10 C35 C37 N11 0.0(6) . . . . ?
C34 C35 C37 N11 172.2(6) . . . . ?
N10 C35 C37 C44 -172.3(6) . . . . ?
C34 C35 C37 C44 -0.2(12) . . . . ?
N10 C36 C38 C43 -150.1(6) . . . . ?
N11 C36 C38 C43 31.8(9) . . . . ?
N10 C36 C38 C39 32.9(9) . . . . ?
N11 C36 C38 C39 -145.2(6) . . . . ?
C43 C38 C39 C40 1.4(9) . . . . ?
C36 C38 C39 C40 178.6(5) . . . . ?
C38 C39 C40 C41 -3.1(10) . . . . ?
C39 C40 C41 C42 3.2(10) . . . . ?
C40 C41 C42 C43 -1.6(10) . . . . ?
C41 C42 C43 C38 0.0(10) . . . . ?
C39 C38 C43 C42 0.1(9) . . . . ?
C36 C38 C43 C42 -177.0(6) . . . . ?
C48 N12 C44 C45 -1.7(10) . . . . ?
C48 N12 C44 C37 178.0(6) . . . . ?
N11 C37 C44 N12 145.2(6) . . . . ?
C35 C37 C44 N12 -43.5(10) . . . . ?
N11 C37 C44 C45 -35.1(9) . . . . ?
C35 C37 C44 C45 136.3(7) . . . . ?
N12 C44 C45 C46 0.2(10) . . . . ?
C37 C44 C45 C46 -179.5(6) . . . . ?
C44 C45 C46 C47 1.2(11) . . . . ?
C45 C46 C47 C48 -1.1(11) . . . . ?
C44 N12 C48 C47 1.8(11) . . . . ?
C46 C47 C48 N12 -0.4(12) . . . . ?
F10 B1 F1 F9 89(3) . . . . ?
F4 B1 F1 F9 17.6(13) . . . . ?
F3 B1 F1 F9 136.5(13) . . . . ?
F2 B1 F1 F9 -101.7(15) . . . . ?
F4 B1 F3 F10 -19.4(17) . . . . ?
F1 B1 F3 F10 -141.4(17) . . . . ?
F2 B1 F3 F10 99.5(16) . . . . ?
F9 B1 F3 F10 -68(3) . . . . ?
F1 B1 F4 F10 133.5(15) . . . . ?
F3 B1 F4 F10 17.7(15) . . . . ?
F2 B1 F4 F10 -105.6(14) . . . . ?
F9 B1 F4 F10 156(2) . . . . ?
F10 B1 F4 F9 -156(2) . . . . ?
F1 B1 F4 F9 -22.1(16) . . . . ?
F3 B1 F4 F9 -137.9(17) . . . . ?
F2 B1 F4 F9 98.9(16) . . . . ?
F10 F4 F9 B1 -30(2) . . . . ?
F10 F4 F9 F1 -15(3) . . . . ?
B1 F4 F9 F1 15.2(11) . . . . ?
F10 B1 F9 F4 21.7(19) . . . . ?
F1 B1 F9 F4 158.4(15) . . . . ?
F3 B1 F9 F4 71(2) . . . . ?
F2 B1 F9 F4 -97.0(14) . . . . ?
F10 B1 F9 F1 -136.6(16) . . . . ?
F4 B1 F9 F1 -158.4(15) . . . . ?
F3 B1 F9 F1 -87(2) . . . . ?
F2 B1 F9 F1 104.6(9) . . . . ?
B1 F1 F9 F4 -16.2(11) . . . . ?
B1 F3 F10 F4 22.8(19) . . . . ?
F4 B1 F10 F3 158.7(17) . . . . ?
F1 B1 F10 F3 66(3) . . . . ?
F2 B1 F10 F3 -104.0(15) . . . . ?
F9 B1 F10 F3 140.0(17) . . . . ?
F1 B1 F10 F4 -93(3) . . . . ?
F3 B1 F10 F4 -158.7(17) . . . . ?
F2 B1 F10 F4 97.3(15) . . . . ?
F9 B1 F10 F4 -18.7(15) . . . . ?
F9 F4 F10 F3 11(4) . . . . ?
B1 F4 F10 F3 -24(2) . . . . ?
F9 F4 F10 B1 35(3) . . . . ?
