#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:07:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180169 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106510.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_7106510
loop_
_publ_author_name
'Yuta Hasegawa'
'Kazuhiro Takahashi'
'Shoko Kume'
'Hiroshi Nishihara'
_publ_section_title
;
 Complete solid state photoisomerization of s
 bis(dipyrazolylstyrylpyridine)iron(II) to change magnetic propertie
;
_journal_name_full               Chem.Commun.
_journal_page_first              6846
_journal_paper_doi               10.1039/c1cc11850a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C38 H30 Fe N10, 2(B F4)'
_chemical_formula_sum            'C38 H30 B2 F8 Fe N10'
_chemical_formula_weight         856.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2009-01-07T22:36:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 140.303(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.672(18)
_cell_length_b                   8.106(3)
_cell_length_c                   36.949(18)
_cell_measurement_reflns_used    7519
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     7589(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            29181
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3488
_exptl_crystal_preparation       'nitromethane-diethyl ether'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1250P)²+3.1189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2656
_reflns_number_gt                5418
_reflns_number_total             8647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11850a.txt
_cod_data_source_block           Fe(cis-2)2(BF4)2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
F7 F 0.7700(3) 0.1383(8) 0.4940(3) 0.054(2) Uani 0.511(7) d P 1 .
F8 F 0.7803(5) 0.3408(12) 0.5427(4) 0.114(4) Uani 0.511(7) d P 1 .
F9 F 0.7958(3) 0.3098(10) 0.5211(3) 0.062(2) Uani 0.489(7) d P 2 .
F10 F 0.7225(3) 0.3726(9) 0.4476(3) 0.062(2) Uani 0.489(7) d P 2 .
C1 C 0.84100(19) -0.1866(6) 0.5056(2) 0.0391(11) Uani 1 d . . .
H1 H 0.832 -0.2195 0.4743 0.047 Uiso 1 calc R . .
C2 C 0.8318(2) -0.2823(6) 0.5290(2) 0.0433(12) Uani 1 d . . .
H2 H 0.816 -0.3885 0.5171 0.052 Uiso 1 calc R . .
C3 C 0.85028(19) -0.1899(5) 0.5726(2) 0.0371(11) Uani 1 d . . .
H3 H 0.8497 -0.2201 0.5969 0.045 Uiso 1 calc R . .
C4 C 0.89044(16) 0.0934(5) 0.60941(18) 0.0298(9) Uani 1 d . . .
C5 C 0.89603(19) 0.1092(6) 0.6511(2) 0.0357(10) Uani 1 d . . .
H4 H 0.8865 0.022 0.6591 0.043 Uiso 1 calc R . .
C6 C 0.91624(19) 0.2579(6) 0.68118(19) 0.0362(11) Uani 1 d . . .
C7 C 0.92961(18) 0.3831(6) 0.66826(19) 0.0340(10) Uani 1 d . . .
H5 H 0.9426 0.4863 0.6873 0.041 Uiso 1 calc R . .
C8 C 0.92334(18) 0.3519(5) 0.6269(2) 0.0318(10) Uani 1 d . . .
C9 C 0.9629(2) 0.6135(6) 0.6337(2) 0.0388(11) Uani 1 d . . .
H6 H 0.977 0.6642 0.6664 0.047 Uiso 1 calc R . .
C10 C 0.9653(2) 0.6736(6) 0.6013(2) 0.0427(12) Uani 1 d . . .
H7 H 0.9813 0.7738 0.6069 0.051 Uiso 1 calc R . .
C11 C 0.93952(18) 0.5592(5) 0.5582(2) 0.0351(10) Uani 1 d . . .
H8 H 0.935 0.5695 0.529 0.042 Uiso 1 calc R . .
C12 C 0.9271(2) 0.2748(6) 0.7291(2) 0.0444(13) Uani 1 d . . .
H9 H 0.9464 0.187 0.7558 0.053 Uiso 1 calc R . .
C13 C 0.9134(2) 0.3969(6) 0.7401(2) 0.0419(12) Uani 1 d . . .
H10 H 0.9279 0.3914 0.7758 0.05 Uiso 1 calc R . .
C14 C 0.8787(2) 0.5393(6) 0.7044(2) 0.0402(11) Uani 1 d . . .
C15 C 0.8868(2) 0.6919(7) 0.7283(2) 0.0485(13) Uani 1 d . . .
H11 H 0.9164 0.7057 0.7682 0.058 Uiso 1 calc R . .
C16 C 0.8526(3) 0.8214(7) 0.6948(3) 0.0531(15) Uani 1 d . . .
H12 H 0.8587 0.9236 0.7117 0.064 Uiso 1 calc R . .
C17 C 0.8095(3) 0.8034(7) 0.6369(3) 0.0571(15) Uani 1 d . . .
H13 H 0.786 0.8932 0.614 0.069 Uiso 1 calc R . .
C18 C 0.8003(2) 0.6546(7) 0.6118(3) 0.0516(14) Uani 1 d . . .
H14 H 0.7703 0.6423 0.5719 0.062 Uiso 1 calc R . .
C19 C 0.83504(19) 0.5230(7) 0.6455(2) 0.0434(12) Uani 1 d . . .
H15 H 0.829 0.4218 0.6282 0.052 Uiso 1 calc R . .
C20 C 0.7679(2) 0.2505(7) 0.4114(2) 0.0470(13) Uani 1 d . . .
H16 H 0.7535 0.2296 0.4228 0.056 Uiso 1 calc R . .
C21 C 0.7378(2) 0.2908(7) 0.3555(2) 0.0512(14) Uani 1 d . . .
H17 H 0.7005 0.3019 0.3234 0.061 Uiso 1 calc R . .
C22 C 0.7731(2) 0.3105(7) 0.3571(2) 0.0471(13) Uani 1 d . . .
H18 H 0.7652 0.3371 0.3261 0.057 Uiso 1 calc R . .
C23 C 0.87176(17) 0.2780(5) 0.43618(18) 0.0312(10) Uani 1 d . . .
C24 C 0.8807(2) 0.3262(6) 0.4083(2) 0.0373(11) Uani 1 d . . .
H19 H 0.853 0.3719 0.3713 0.045 Uiso 1 calc R . .
C25 C 0.9315(2) 0.3063(7) 0.4358(2) 0.0421(12) Uani 1 d . . .
C26 C 0.9714(2) 0.2476(7) 0.4913(2) 0.0447(13) Uani 1 d . . .
H20 H 1.0066 0.2361 0.5118 0.054 Uiso 1 calc R . .
C27 C 0.95833(18) 0.2065(6) 0.51578(19) 0.0348(10) Uani 1 d . . .
C28 C 1.0483(2) 0.1301(7) 0.6134(2) 0.0490(14) Uani 1 d . . .
H21 H 1.0692 0.1464 0.6096 0.059 Uiso 1 calc R . .
C29 C 1.0660(2) 0.0803(8) 0.6610(2) 0.0498(14) Uani 1 d . . .
H22 H 1.1014 0.0549 0.6968 0.06 Uiso 1 calc R . .
C30 C 1.02082(19) 0.0744(6) 0.64617(19) 0.0368(11) Uani 1 d . . .
H23 H 1.0211 0.0436 0.6712 0.044 Uiso 1 calc R . .
C31 C 0.9436(2) 0.3562(8) 0.4083(2) 0.0573(16) Uani 1 d . . .
H24 H 0.9794 0.3857 0.4335 0.069 Uiso 1 calc R . .
C32 C 0.9119(2) 0.3660(9) 0.3535(2) 0.0603(17) Uani 1 d . . .
H25 H 0.9269 0.4145 0.3448 0.072 Uiso 1 calc R . .
C33 C 0.8558(2) 0.3108(8) 0.3036(2) 0.0513(14) Uani 1 d . . .
C34 C 0.8363(2) 0.1665(7) 0.3035(2) 0.0510(14) Uani 1 d . . .
H26 H 0.8594 0.0984 0.3363 0.061 Uiso 1 calc R . .
C35 C 0.7833(3) 0.1211(8) 0.2558(2) 0.0621(17) Uani 1 d . . .
H27 H 0.7701 0.0248 0.2563 0.075 Uiso 1 calc R . .
C36 C 0.7499(3) 0.2206(9) 0.2070(3) 0.0673(19) Uani 1 d . . .
H28 H 0.7137 0.1924 0.1745 0.081 Uiso 1 calc R . .
C37 C 0.7698(3) 0.3594(9) 0.2062(3) 0.0685(19) Uani 1 d . . .
H29 H 0.7472 0.4239 0.1727 0.082 Uiso 1 calc R . .
C38 C 0.8222(2) 0.4059(8) 0.2537(2) 0.0578(16) Uani 1 d . . .
H30 H 0.8354 0.5011 0.2526 0.069 Uiso 1 calc R . .
N1 N 0.86418(15) -0.0422(5) 0.53312(15) 0.0332(9) Uani 1 d . . .
N2 N 0.86977(15) -0.0467(5) 0.57472(15) 0.0332(9) Uani 1 d . . .
N3 N 0.90427(14) 0.2125(4) 0.59746(15) 0.0310(8) Uani 1 d . . .
N4 N 0.93678(15) 0.4674(4) 0.61053(16) 0.0331(9) Uani 1 d . . .
N5 N 0.92202(16) 0.4326(5) 0.56356(17) 0.0369(9) Uani 1 d . . .
N6 N 0.81919(16) 0.2457(5) 0.44596(17) 0.0393(10) Uani 1 d . . .
N7 N 0.82229(16) 0.2843(5) 0.41227(16) 0.0362(9) Uani 1 d . . .
N8 N 0.90977(15) 0.2206(4) 0.48924(15) 0.0315(8) Uani 1 d . . .
N9 N 0.99542(15) 0.1520(5) 0.57241(16) 0.0359(9) Uani 1 d . . .
N10 N 0.97802(14) 0.1179(4) 0.59237(15) 0.0306(8) Uani 1 d . . .
F1 F 0.64960(14) 0.4147(5) 0.07087(16) 0.0831(13) Uani 1 d . . .
F2 F 0.62917(19) 0.1622(4) 0.06909(15) 0.112(2) Uani 1 d . . .
F3 F 0.61319(18) 0.3775(9) 0.09352(18) 0.145(3) Uani 1 d . . .
F4 F 0.56346(12) 0.3411(4) 0.00350(13) 0.0559(9) Uani 1 d . . .
F5 F 0.95543(13) 0.7542(4) 0.71020(13) 0.0562(9) Uani 1 d . . .
F6 F 1.00431(10) 0.9512(3) 0.72257(10) 0.0404(7) Uani 1 d . . .
Fe1 Fe 0.89351(3) 0.17698(8) 0.53152(3) 0.0316(2) Uani 1 d . . .
B1 B 0.6134(3) 0.3193(8) 0.0599(3) 0.0470(15) Uani 1 d . . .
B2 B 1 0.8526(9) 0.75 0.0345(17) Uani 1 d S . .
B3 B 0.75 0.25 0.5 0.072(4) Uani 1 d S . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
F8 F7 B3 56.6(4) 7_656 . ?
B3 F8 F7 62.9(5) . 7_656 ?
N1 C1 C2 111.6(4) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 105.2(4) . . ?
C3 C2 H2 127.4 . . ?
C1 C2 H2 127.4 . . ?
N2 C3 C2 107.6(4) . . ?
N2 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N3 C4 C5 123.0(4) . . ?
N3 C4 N2 112.3(4) . . ?
C5 C4 N2 124.7(4) . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 H4 121.1 . . ?
C6 C5 H4 121.1 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C12 120.7(4) . . ?
C5 C6 C12 119.6(4) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 H5 121.3 . . ?
C6 C7 H5 121.3 . . ?
N3 C8 C7 124.8(4) . . ?
N3 C8 N4 112.1(4) . . ?
C7 C8 N4 123.1(4) . . ?
N4 C9 C10 107.1(4) . . ?
N4 C9 H6 126.4 . . ?
C10 C9 H6 126.4 . . ?
C9 C10 C11 106.4(4) . . ?
C9 C10 H7 126.8 . . ?
C11 C10 H7 126.8 . . ?
N5 C11 C10 110.4(4) . . ?
N5 C11 H8 124.8 . . ?
C10 C11 H8 124.8 . . ?
C13 C12 C6 128.6(5) . . ?
C13 C12 H9 115.7 . . ?
C6 C12 H9 115.7 . . ?
C12 C13 C14 128.8(5) . . ?
C12 C13 H10 115.6 . . ?
C14 C13 H10 115.6 . . ?
C19 C14 C15 118.2(5) . . ?
C19 C14 C13 120.3(5) . . ?
C15 C14 C13 121.4(5) . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H11 119.5 . . ?
C14 C15 H11 119.5 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H12 119.9 . . ?
C17 C16 H12 119.9 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H13 119.9 . . ?
C18 C17 H13 119.9 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H14 120.1 . . ?
C19 C18 H14 120.1 . . ?
C18 C19 C14 120.4(5) . . ?
C18 C19 H15 119.8 . . ?
C14 C19 H15 119.8 . . ?
N6 C20 C21 110.9(5) . . ?
N6 C20 H16 124.5 . . ?
C21 C20 H16 124.5 . . ?
C22 C21 C20 106.1(5) . . ?
C22 C21 H17 126.9 . . ?
C20 C21 H17 126.9 . . ?
C21 C22 N7 106.5(5) . . ?
C21 C22 H18 126.7 . . ?
N7 C22 H18 126.7 . . ?
N8 C23 C24 123.1(4) . . ?
N8 C23 N7 112.9(4) . . ?
C24 C23 N7 123.9(4) . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H19 120.7 . . ?
C25 C24 H19 120.7 . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 C31 120.2(5) . . ?
C24 C25 C31 121.2(5) . . ?
C27 C26 C25 118.0(5) . . ?
C27 C26 H20 121 . . ?
C25 C26 H20 121 . . ?
N8 C27 C26 123.7(4) . . ?
N8 C27 N9 112.6(4) . . ?
C26 C27 N9 123.7(4) . . ?
N9 C28 C29 107.3(5) . . ?
N9 C28 H21 126.3 . . ?
C29 C28 H21 126.3 . . ?
C28 C29 C30 105.6(5) . . ?
C28 C29 H22 127.2 . . ?
C30 C29 H22 127.2 . . ?
N10 C30 C29 110.5(4) . . ?
N10 C30 H23 124.7 . . ?
C29 C30 H23 124.7 . . ?
C32 C31 C25 129.6(6) . . ?
C32 C31 H24 115.2 . . ?
C25 C31 H24 115.2 . . ?
C31 C32 C33 128.5(6) . . ?
C31 C32 H25 115.7 . . ?
C33 C32 H25 115.7 . . ?
C34 C33 C38 119.3(6) . . ?
C34 C33 C32 123.3(5) . . ?
C38 C33 C32 117.3(6) . . ?
C33 C34 C35 120.9(6) . . ?
C33 C34 H26 119.5 . . ?
C35 C34 H26 119.5 . . ?
C34 C35 C36 118.9(7) . . ?
C34 C35 H27 120.5 . . ?
C36 C35 H27 120.5 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H28 120 . . ?
C35 C36 H28 120 . . ?
C36 C37 C38 121.1(6) . . ?
C36 C37 H29 119.4 . . ?
C38 C37 H29 119.4 . . ?
C37 C38 C33 119.5(6) . . ?
C37 C38 H30 120.3 . . ?
C33 C38 H30 120.3 . . ?
C1 N1 N2 104.5(4) . . ?
C1 N1 Fe1 140.2(3) . . ?
N2 N1 Fe1 115.3(3) . . ?
C3 N2 N1 111.2(4) . . ?
C3 N2 C4 130.3(4) . . ?
N1 N2 C4 118.4(4) . . ?
C8 N3 C4 117.5(4) . . ?
C8 N3 Fe1 122.3(3) . . ?
C4 N3 Fe1 120.2(3) . . ?
C9 N4 N5 110.6(4) . . ?
C9 N4 C8 131.4(4) . . ?
N5 N4 C8 118.0(4) . . ?
C11 N5 N4 105.5(4) . . ?
C11 N5 Fe1 138.4(3) . . ?
N4 N5 Fe1 114.5(3) . . ?
C20 N6 N7 105.1(4) . . ?
C20 N6 Fe1 140.3(4) . . ?
N7 N6 Fe1 114.3(3) . . ?
C22 N7 N6 111.3(4) . . ?
C22 N7 C23 129.9(4) . . ?
N6 N7 C23 118.5(4) . . ?
C27 N8 C23 118.0(4) . . ?
C27 N8 Fe1 121.9(3) . . ?
C23 N8 Fe1 119.8(3) . . ?
C28 N9 N10 111.1(4) . . ?
C28 N9 C27 130.3(4) . . ?
N10 N9 C27 118.5(4) . . ?
C30 N10 N9 105.4(4) . . ?
C30 N10 Fe1 140.2(3) . . ?
N9 N10 Fe1 113.9(3) . . ?
N8 Fe1 N3 154.60(15) . . ?
N8 Fe1 N1 129.30(14) . . ?
N3 Fe1 N1 73.66(14) . . ?
N8 Fe1 N6 74.10(16) . . ?
N3 Fe1 N6 118.88(15) . . ?
N1 Fe1 N6 95.48(15) . . ?
N8 Fe1 N5 85.33(14) . . ?
N3 Fe1 N5 72.18(14) . . ?
N1 Fe1 N5 145.35(14) . . ?
N6 Fe1 N5 95.83(16) . . ?
N8 Fe1 N10 72.82(14) . . ?
N3 Fe1 N10 93.04(14) . . ?
N1 Fe1 N10 102.80(14) . . ?
N6 Fe1 N10 146.75(15) . . ?
N5 Fe1 N10 84.74(14) . . ?
F3 B1 F2 115.9(6) . . ?
F3 B1 F1 106.2(5) . . ?
F2 B1 F1 106.2(5) . . ?
F3 B1 F4 109.1(5) . . ?
F2 B1 F4 110.3(5) . . ?
F1 B1 F4 109.0(5) . . ?
F5 B2 F5 109.8(6) . 2_756 ?
F5 B2 F6 109.24(18) . 2_756 ?
F5 B2 F6 109.06(17) 2_756 2_756 ?
F5 B2 F6 109.06(17) . . ?
F5 B2 F6 109.24(18) 2_756 . ?
F6 B2 F6 110.4(5) 2_756 . ?
F8 B3 F8 180.0(11) 7_656 . ?
F8 B3 F7 119.5(6) 7_656 7_656 ?
F8 B3 F7 60.5(6) . 7_656 ?
F8 B3 F7 60.5(6) 7_656 . ?
F8 B3 F7 119.5(6) . . ?
F7 B3 F7 180.0(7) 7_656 . ?
F8 B3 F9 61.0(6) 7_656 7_656 ?
F8 B3 F9 119.0(6) . 7_656 ?
F7 B3 F9 69.2(4) 7_656 7_656 ?
F7 B3 F9 110.8(4) . 7_656 ?
F8 B3 F9 119.0(6) 7_656 . ?
F8 B3 F9 61.0(6) . . ?
F7 B3 F9 110.8(4) 7_656 . ?
F7 B3 F9 69.2(4) . . ?
F9 B3 F9 180.0(6) 7_656 . ?
F8 B3 F10 104.7(6) 7_656 7_656 ?
F8 B3 F10 75.3(6) . 7_656 ?
F7 B3 F10 99.0(4) 7_656 7_656 ?
F7 B3 F10 81.0(4) . 7_656 ?
F9 B3 F10 81.2(4) 7_656 7_656 ?
F9 B3 F10 98.8(4) . 7_656 ?
F8 B3 F10 75.3(6) 7_656 . ?
F8 B3 F10 104.7(6) . . ?
F7 B3 F10 81.0(4) 7_656 . ?
F7 B3 F10 99.0(4) . . ?
F9 B3 F10 98.8(4) 7_656 . ?
F9 B3 F10 81.2(4) . . ?
F10 B3 F10 180.0(6) 7_656 . ?
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
F7 F8 1.299(12) 7_656 ?
F7 B3 1.329(6) . ?
F8 B3 1.248(8) . ?
F8 F7 1.299(12) 7_656 ?
F9 B3 1.400(7) . ?
F10 B3 1.635(7) . ?
C1 N1 1.345(6) . ?
C1 C2 1.403(7) . ?
C1 H1 0.95 . ?
C2 C3 1.369(7) . ?
C2 H2 0.95 . ?
C3 N2 1.363(6) . ?
C3 H3 0.95 . ?
C4 N3 1.342(5) . ?
C4 C5 1.383(6) . ?
C4 N2 1.410(6) . ?
C5 C6 1.400(7) . ?
C5 H4 0.95 . ?
C6 C7 1.389(7) . ?
C6 C12 1.474(7) . ?
C7 C8 1.371(6) . ?
C7 H5 0.95 . ?
C8 N3 1.329(6) . ?
C8 N4 1.422(6) . ?
C9 N4 1.358(6) . ?
C9 C10 1.360(7) . ?
C9 H6 0.95 . ?
C10 C11 1.392(7) . ?
C10 H7 0.95 . ?
C11 N5 1.337(6) . ?
C11 H8 0.95 . ?
C12 C13 1.334(7) . ?
C12 H9 0.95 . ?
C13 C14 1.474(7) . ?
C13 H10 0.95 . ?
C14 C19 1.398(7) . ?
C14 C15 1.406(7) . ?
C15 C16 1.375(7) . ?
C15 H11 0.95 . ?
C16 C17 1.376(8) . ?
C16 H12 0.95 . ?
C17 C18 1.387(8) . ?
C17 H13 0.95 . ?
C18 C19 1.395(7) . ?
C18 H14 0.95 . ?
C19 H15 0.95 . ?
C20 N6 1.332(6) . ?
C20 C21 1.415(7) . ?
C20 H16 0.95 . ?
C21 C22 1.366(8) . ?
C21 H17 0.95 . ?
C22 N7 1.374(6) . ?
C22 H18 0.95 . ?
C23 N8 1.336(5) . ?
C23 C24 1.378(6) . ?
C23 N7 1.402(6) . ?
C24 C25 1.403(7) . ?
C24 H19 0.95 . ?
C25 C26 1.395(7) . ?
C25 C31 1.478(7) . ?
C26 C27 1.385(6) . ?
C26 H20 0.95 . ?
C27 N8 1.334(6) . ?
C27 N9 1.415(6) . ?
C28 N9 1.357(6) . ?
C28 C29 1.361(7) . ?
C28 H21 0.95 . ?
C29 C30 1.416(7) . ?
C29 H22 0.95 . ?
C30 N10 1.329(6) . ?
C30 H23 0.95 . ?
C31 C32 1.331(8) . ?
C31 H24 0.95 . ?
C32 C33 1.497(9) . ?
C32 H25 0.95 . ?
C33 C34 1.400(8) . ?
C33 C38 1.411(8) . ?
C34 C35 1.401(8) . ?
C34 H26 0.95 . ?
C35 C36 1.408(9) . ?
C35 H27 0.95 . ?
C36 C37 1.386(10) . ?
C36 H28 0.95 . ?
C37 C38 1.389(9) . ?
C37 H29 0.95 . ?
C38 H30 0.95 . ?
N1 N2 1.374(5) . ?
N1 Fe1 2.150(4) . ?
N3 Fe1 2.145(4) . ?
N4 N5 1.368(5) . ?
N5 Fe1 2.217(4) . ?
N6 N7 1.378(5) . ?
N6 Fe1 2.157(4) . ?
N8 Fe1 2.129(4) . ?
N9 N10 1.371(5) . ?
N10 Fe1 2.219(4) . ?
F1 B1 1.389(7) . ?
F2 B1 1.343(7) . ?
F3 B1 1.334(7) . ?
F4 B1 1.396(8) . ?
F5 B2 1.387(5) . ?
F6 B2 1.401(5) . ?
B2 F5 1.387(5) 2_756 ?
B2 F6 1.401(5) 2_756 ?
B3 F8 1.248(8) 7_656 ?
B3 F7 1.329(6) 7_656 ?
B3 F9 1.400(7) 7_656 ?
B3 F10 1.635(7) 7_656 ?
