#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/23/4502328.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_4502328
loop_
_publ_author_name
'Reger, Daniel L.'
'Sirianni, Eric'
'Horger, Jacob J.'
'Smith, Mark D.'
'Semeniuc, Radu F.'
_publ_section_title
;
 Supramolecular Architectures of Metal Complexes Controlled by a Strong
 π···π Stacking, 1,8-Naphthalimide Functionalized
 Third Generation Tris(pyrazolyl)methane Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              386
_journal_paper_doi               10.1021/cg901000d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C62 H50 Fe N14 O6, 4(C2 H3 N), 2(B F4)'
_chemical_formula_sum            'C70 H62 B2 F8 Fe N18 O6'
_chemical_formula_weight         1480.85
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.4569(12)
_cell_length_b                   9.4286(4)
_cell_length_c                   26.0582(11)
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.656
_cell_measurement_theta_min      2.283
_cell_volume                     6922.6(5)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36359
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                4062
_reflns_number_total             6135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901000d_si_002.cif
_cod_data_source_block           anti1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502328
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.7500 0.7500 0.5000 0.03561(18) Uani 1 2 d S
C1 C 0.73327(10) 0.8151(3) 0.60764(11) 0.0379(7) Uani 1 1 d .
C2 C 0.72682(10) 0.8480(3) 0.66204(11) 0.0410(7) Uani 1 1 d .
H2A H 0.7473 0.7854 0.6898 0.049 Uiso 1 1 calc R
H2B H 0.7357 0.9477 0.6720 0.049 Uiso 1 1 calc R
C3 C 0.67148(10) 0.8292(3) 0.71122(11) 0.0428(7) Uani 1 1 d .
H3A H 0.6796 0.9239 0.7277 0.051 Uiso 1 1 calc R
H3B H 0.6917 0.7575 0.7350 0.051 Uiso 1 1 calc R
C4 C 0.62054(10) 0.7976(3) 0.70347(11) 0.0386(7) Uani 1 1 d .
C5 C 0.60661(11) 0.6677(3) 0.71863(11) 0.0448(8) Uani 1 1 d .
H5 H 0.6300 0.6011 0.7369 0.054 Uiso 1 1 calc R
C6 C 0.55860(11) 0.6336(3) 0.70736(11) 0.0444(8) Uani 1 1 d .
H6 H 0.5495 0.5450 0.7187 0.053 Uiso 1 1 calc R
C7 C 0.52403(10) 0.7286(3) 0.67968(11) 0.0403(7) Uani 1 1 d .
C8 C 0.53804(11) 0.8593(3) 0.66566(12) 0.0462(8) Uani 1 1 d .
H8 H 0.5147 0.9261 0.6475 0.055 Uiso 1 1 calc R
C9 C 0.58574(11) 0.8939(3) 0.67784(12) 0.0462(8) Uani 1 1 d .
H9 H 0.5947 0.9849 0.6685 0.055 Uiso 1 1 calc R
C10 C 0.47224(11) 0.6851(4) 0.66177(12) 0.0490(8) Uani 1 1 d .
H10A H 0.4645 0.6322 0.6910 0.059 Uiso 1 1 calc R
H10B H 0.4519 0.7708 0.6538 0.059 Uiso 1 1 calc R
C11 C 0.67507(10) 1.0164(3) 0.56892(12) 0.0435(7) Uani 1 1 d .
H11 H 0.6681 1.0496 0.6002 0.052 Uiso 1 1 calc R
C12 C 0.65750(11) 1.0683(3) 0.51863(13) 0.0492(8) Uani 1 1 d .
H12 H 0.6357 1.1445 0.5077 0.059 Uiso 1 1 calc R
C13 C 0.67764(11) 0.9879(3) 0.48607(12) 0.0448(8) Uani 1 1 d .
H13 H 0.6715 1.0011 0.4485 0.054 Uiso 1 1 calc R
C21 C 0.82073(11) 0.8751(3) 0.65244(12) 0.0474(8) Uani 1 1 d .
H21 H 0.8202 0.8957 0.6880 0.057 Uiso 1 1 calc R
C22 C 0.85928(11) 0.8783(4) 0.63375(13) 0.0556(9) Uani 1 1 d .
H22 H 0.8909 0.9021 0.6534 0.067 Uiso 1 1 calc R
C23 C 0.84306(11) 0.8399(3) 0.58025(13) 0.0488(8) Uani 1 1 d .
H23 H 0.8626 0.8328 0.5571 0.059 Uiso 1 1 calc R
C31 C 0.70621(10) 0.5614(3) 0.61828(12) 0.0438(7) Uani 1 1 d .
H31 H 0.7004 0.5674 0.6522 0.053 Uiso 1 1 calc R
C32 C 0.70103(11) 0.4441(3) 0.58686(13) 0.0493(8) Uani 1 1 d .
H32 H 0.6908 0.3529 0.5943 0.059 Uiso 1 1 calc R
C33 C 0.71378(10) 0.4845(3) 0.54158(12) 0.0433(7) Uani 1 1 d .
H33 H 0.7135 0.4236 0.5124 0.052 Uiso 1 1 calc R
C41 C 0.45159(10) 0.6629(3) 0.56352(12) 0.0408(7) Uani 1 1 d .
C42 C 0.44300(9) 0.5733(3) 0.51554(11) 0.0388(7) Uani 1 1 d .
C43 C 0.44646(9) 0.4243(3) 0.52087(11) 0.0387(7) Uani 1 1 d .
C44 C 0.45946(10) 0.3604(3) 0.57187(12) 0.0410(7) Uani 1 1 d .
C45 C 0.46813(10) 0.4484(3) 0.62035(12) 0.0417(7) Uani 1 1 d .
C46 C 0.43154(10) 0.6344(3) 0.46511(12) 0.0465(8) Uani 1 1 d .
H46 H 0.4297 0.7347 0.4617 0.056 Uiso 1 1 calc R
C47 C 0.42261(11) 0.5498(4) 0.41910(13) 0.0516(8) Uani 1 1 d .
H47 H 0.4147 0.5929 0.3847 0.062 Uiso 1 1 calc R
C48 C 0.42513(11) 0.4064(4) 0.42339(13) 0.0511(8) Uani 1 1 d .
H48 H 0.4185 0.3503 0.3918 0.061 Uiso 1 1 calc R
C49 C 0.43749(10) 0.3385(3) 0.47432(12) 0.0453(8) Uani 1 1 d .
C50 C 0.44156(13) 0.1906(4) 0.48073(15) 0.0635(10) Uani 1 1 d .
H50 H 0.4353 0.1315 0.4499 0.076 Uiso 1 1 calc R
C51 C 0.45427(13) 0.1305(4) 0.53044(15) 0.0662(10) Uani 1 1 d .
H51 H 0.4570 0.0303 0.5339 0.079 Uiso 1 1 calc R
C52 C 0.46334(12) 0.2151(3) 0.57633(14) 0.0553(9) Uani 1 1 d .
H52 H 0.4722 0.1721 0.6108 0.066 Uiso 1 1 calc R
N1 N 0.46260(8) 0.5944(2) 0.61303(9) 0.0394(6) Uani 1 1 d .
N11 N 0.70653(8) 0.8906(2) 0.51469(9) 0.0383(6) Uani 1 1 d .
N12 N 0.70454(8) 0.9079(2) 0.56607(9) 0.0355(6) Uani 1 1 d .
N21 N 0.79668(8) 0.8141(2) 0.56540(9) 0.0392(6) Uani 1 1 d .
N22 N 0.78337(8) 0.8369(2) 0.61093(9) 0.0383(6) Uani 1 1 d .
N31 N 0.72637(8) 0.6203(2) 0.54491(9) 0.0371(6) Uani 1 1 d .
N32 N 0.72108(8) 0.6680(2) 0.59239(9) 0.0370(6) Uani 1 1 d .
O1 O 0.67878(6) 0.8255(2) 0.65867(7) 0.0421(5) Uani 1 1 d .
O2 O 0.44966(8) 0.7916(2) 0.56137(9) 0.0579(6) Uani 1 1 d .
O3 O 0.47918(7) 0.3978(2) 0.66554(8) 0.0544(6) Uani 1 1 d .
B1 B 0.68392(14) 0.2433(4) 0.70628(14) 0.0465(9) Uani 1 1 d .
F1 F 0.68560(8) 0.38594(19) 0.71723(8) 0.0701(6) Uani 1 1 d .
F2 F 0.72480(7) 0.2032(2) 0.69398(9) 0.0787(6) Uani 1 1 d .
F3 F 0.68216(8) 0.1696(2) 0.75180(7) 0.0723(6) Uani 1 1 d .
F4 F 0.64602(7) 0.2087(2) 0.66347(8) 0.0717(6) Uani 1 1 d .
C53 C 0.6972(2) 0.7500(7) 0.8897(2) 0.1042(18) Uani 1 1 d .
C54 C 0.6808(2) 0.8402(8) 0.8474(2) 0.140(2) Uani 1 1 d .
H54A H 0.6499 0.8785 0.8476 0.210 Uiso 1 1 calc R
H54B H 0.6773 0.7888 0.8138 0.210 Uiso 1 1 calc R
H54C H 0.7034 0.9183 0.8503 0.210 Uiso 1 1 calc R
N51 N 0.7098(2) 0.6794(5) 0.9242(2) 0.152(2) Uani 1 1 d .
C55 C 0.57066(16) 0.0988(5) 0.7896(2) 0.0855(14) Uani 1 1 d .
C56 C 0.56245(16) 0.2025(5) 0.74648(18) 0.0871(13) Uani 1 1 d .
H56A H 0.5528 0.2929 0.7586 0.131 Uiso 1 1 calc R
H56B H 0.5373 0.1683 0.7153 0.131 Uiso 1 1 calc R
H56C H 0.5917 0.2162 0.7365 0.131 Uiso 1 1 calc R
N52 N 0.57775(19) 0.0217(5) 0.8240(2) 0.1299(18) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
N21 Fe1 N21 180.00(13) . 7_666
N21 Fe1 N31 87.37(9) . .
N21 Fe1 N31 92.63(9) 7_666 .
N21 Fe1 N31 92.63(9) . 7_666
N21 Fe1 N31 87.37(9) 7_666 7_666
N31 Fe1 N31 180.0 . 7_666
N21 Fe1 N11 92.65(10) . 7_666
N21 Fe1 N11 87.34(10) 7_666 7_666
N31 Fe1 N11 93.50(9) . 7_666
N31 Fe1 N11 86.50(9) 7_666 7_666
N21 Fe1 N11 87.35(10) . .
N21 Fe1 N11 92.65(10) 7_666 .
N31 Fe1 N11 86.50(9) . .
N31 Fe1 N11 93.50(9) 7_666 .
N11 Fe1 N11 179.996(2) 7_666 .
N12 C1 N32 109.0(2) . .
N12 C1 N22 108.4(2) . .
N32 C1 N22 108.2(2) . .
N12 C1 C2 111.6(2) . .
N32 C1 C2 111.2(2) . .
N22 C1 C2 108.3(2) . .
O1 C2 C1 108.0(2) . .
O1 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
O1 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
O1 C3 C4 106.8(2) . .
O1 C3 H3A 110.4 . .
C4 C3 H3A 110.4 . .
O1 C3 H3B 110.4 . .
C4 C3 H3B 110.4 . .
H3A C3 H3B 108.6 . .
C5 C4 C9 118.5(3) . .
C5 C4 C3 120.7(3) . .
C9 C4 C3 120.7(3) . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 120.3(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C6 118.8(3) . .
C8 C7 C10 120.7(3) . .
C6 C7 C10 120.3(3) . .
C7 C8 C9 120.7(3) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C4 120.9(3) . .
C8 C9 H9 119.5 . .
C4 C9 H9 119.5 . .
N1 C10 C7 110.0(2) . .
N1 C10 H10A 109.7 . .
C7 C10 H10A 109.7 . .
N1 C10 H10B 109.7 . .
C7 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C12 C11 N12 106.8(3) . .
C12 C11 H11 126.6 . .
N12 C11 H11 126.6 . .
C11 C12 C13 106.4(3) . .
C11 C12 H12 126.8 . .
C13 C12 H12 126.8 . .
N11 C13 C12 110.6(3) . .
N11 C13 H13 124.7 . .
C12 C13 H13 124.7 . .
N22 C21 C22 106.9(3) . .
N22 C21 H21 126.6 . .
C22 C21 H21 126.6 . .
C21 C22 C23 106.0(3) . .
C21 C22 H22 127.0 . .
C23 C22 H22 127.0 . .
N21 C23 C22 111.4(3) . .
N21 C23 H23 124.3 . .
C22 C23 H23 124.3 . .
N32 C31 C32 107.5(3) . .
N32 C31 H31 126.3 . .
C32 C31 H31 126.3 . .
C31 C32 C33 106.1(3) . .
C31 C32 H32 126.9 . .
C33 C32 H32 126.9 . .
N31 C33 C32 110.3(3) . .
N31 C33 H33 124.8 . .
C32 C33 H33 124.8 . .
O2 C41 N1 120.0(3) . .
O2 C41 C42 122.7(3) . .
N1 C41 C42 117.2(3) . .
C46 C42 C43 119.9(3) . .
C46 C42 C41 120.2(3) . .
C43 C42 C41 119.9(3) . .
C44 C43 C42 120.7(3) . .
C44 C43 C49 119.7(3) . .
C42 C43 C49 119.6(3) . .
C52 C44 C43 119.9(3) . .
C52 C44 C45 120.0(3) . .
C43 C44 C45 120.1(3) . .
O3 C45 N1 120.3(3) . .
O3 C45 C44 122.6(3) . .
N1 C45 C44 117.1(3) . .
C42 C46 C47 120.6(3) . .
C42 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C48 C47 C46 120.4(3) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C49 121.2(3) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C50 C49 C43 118.4(3) . .
C50 C49 C48 123.2(3) . .
C43 C49 C48 118.4(3) . .
C51 C50 C49 121.0(3) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C50 C51 C52 120.5(3) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C44 C52 C51 120.4(3) . .
C44 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C45 N1 C41 124.8(2) . .
C45 N1 C10 117.8(2) . .
C41 N1 C10 117.3(2) . .
C13 N11 N12 105.4(2) . .
C13 N11 Fe1 135.2(2) . .
N12 N11 Fe1 119.33(17) . .
C11 N12 N11 110.7(2) . .
C11 N12 C1 130.9(2) . .
N11 N12 C1 118.4(2) . .
C23 N21 N22 104.4(2) . .
C23 N21 Fe1 135.6(2) . .
N22 N21 Fe1 119.92(17) . .
C21 N22 N21 111.3(2) . .
C21 N22 C1 131.0(2) . .
N21 N22 C1 117.7(2) . .
C33 N31 N32 105.8(2) . .
C33 N31 Fe1 134.8(2) . .
N32 N31 Fe1 119.36(17) . .
C31 N32 N31 110.2(2) . .
C31 N32 C1 131.4(2) . .
N31 N32 C1 118.4(2) . .
C2 O1 C3 111.2(2) . .
F4 B1 F1 112.0(3) . .
F4 B1 F2 107.7(3) . .
F1 B1 F2 109.5(3) . .
F4 B1 F3 110.6(3) . .
F1 B1 F3 108.7(3) . .
F2 B1 F3 108.2(3) . .
N51 C53 C54 178.5(7) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N52 C55 C56 177.9(6) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N21 1.948(2) .
Fe1 N21 1.948(2) 7_666
Fe1 N31 1.956(2) .
Fe1 N31 1.956(2) 7_666
Fe1 N11 1.957(2) 7_666
Fe1 N11 1.957(2) .
C1 N12 1.456(3) .
C1 N32 1.458(4) .
C1 N22 1.468(3) .
C1 C2 1.516(4) .
C2 O1 1.408(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.447(3) .
C3 C4 1.485(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.386(4) .
C4 C9 1.386(4) .
C5 C6 1.395(4) .
C5 H5 0.9500 .
C6 C7 1.390(4) .
C6 H6 0.9500 .
C7 C8 1.382(4) .
C7 C10 1.516(4) .
C8 C9 1.386(4) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 N1 1.489(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.352(4) .
C11 N12 1.358(3) .
C11 H11 0.9500 .
C12 C13 1.393(4) .
C12 H12 0.9500 .
C13 N11 1.324(3) .
C13 H13 0.9500 .
C21 N22 1.348(4) .
C21 C22 1.360(4) .
C21 H21 0.9500 .
C22 C23 1.384(4) .
C22 H22 0.9500 .
C23 N21 1.329(3) .
C23 H23 0.9500 .
C31 N32 1.353(3) .
C31 C32 1.358(4) .
C31 H31 0.9500 .
C32 C33 1.392(4) .
C32 H32 0.9500 .
C33 N31 1.329(3) .
C33 H33 0.9500 .
C41 O2 1.215(3) .
C41 N1 1.394(4) .
C41 C42 1.468(4) .
C42 C46 1.384(4) .
C42 C43 1.413(4) .
C43 C44 1.407(4) .
C43 C49 1.417(4) .
C44 C52 1.377(4) .
C44 C45 1.470(4) .
C45 O3 1.223(3) .
C45 N1 1.393(4) .
C46 C47 1.400(4) .
C46 H46 0.9500 .
C47 C48 1.357(4) .
C47 H47 0.9500 .
C48 C49 1.422(4) .
C48 H48 0.9500 .
C49 C50 1.406(4) .
C50 C51 1.362(5) .
C50 H50 0.9500 .
C51 C52 1.397(5) .
C51 H51 0.9500 .
C52 H52 0.9500 .
N11 N12 1.367(3) .
N21 N22 1.371(3) .
N31 N32 1.367(3) .
B1 F4 1.368(4) .
B1 F1 1.373(4) .
B1 F2 1.386(4) .
B1 F3 1.389(4) .
C53 N51 1.095(7) .
C53 C54 1.364(8) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 N52 1.127(6) .
C55 C56 1.455(7) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
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
N12 C1 C2 O1 61.3(3) .
N32 C1 C2 O1 -60.6(3) .
N22 C1 C2 O1 -179.4(2) .
O1 C3 C4 C5 106.9(3) .
O1 C3 C4 C9 -69.0(3) .
C9 C4 C5 C6 1.3(4) .
C3 C4 C5 C6 -174.7(3) .
C4 C5 C6 C7 1.4(4) .
C5 C6 C7 C8 -2.8(4) .
C5 C6 C7 C10 172.9(3) .
C6 C7 C8 C9 1.5(4) .
C10 C7 C8 C9 -174.1(3) .
C7 C8 C9 C4 1.2(4) .
C5 C4 C9 C8 -2.6(4) .
C3 C4 C9 C8 173.4(3) .
C8 C7 C10 N1 97.8(3) .
C6 C7 C10 N1 -77.7(3) .
N12 C11 C12 C13 -0.4(3) .
C11 C12 C13 N11 -0.1(4) .
N22 C21 C22 C23 -0.4(4) .
C21 C22 C23 N21 0.3(4) .
N32 C31 C32 C33 0.5(3) .
C31 C32 C33 N31 0.1(4) .
O2 C41 C42 C46 -0.9(4) .
N1 C41 C42 C46 179.5(3) .
O2 C41 C42 C43 179.1(3) .
N1 C41 C42 C43 -0.6(4) .
C46 C42 C43 C44 178.1(3) .
C41 C42 C43 C44 -1.9(4) .
C46 C42 C43 C49 -0.9(4) .
C41 C42 C43 C49 179.2(3) .
C42 C43 C44 C52 -179.0(3) .
C49 C43 C44 C52 -0.1(4) .
C42 C43 C44 C45 2.0(4) .
C49 C43 C44 C45 -179.1(3) .
C52 C44 C45 O3 0.5(4) .
C43 C44 C45 O3 179.5(3) .
C52 C44 C45 N1 -178.6(3) .
C43 C44 C45 N1 0.4(4) .
C43 C42 C46 C47 1.0(4) .
C41 C42 C46 C47 -179.1(3) .
C42 C46 C47 C48 -0.1(5) .
C46 C47 C48 C49 -0.9(5) .
C44 C43 C49 C50 0.5(4) .
C42 C43 C49 C50 179.5(3) .
C44 C43 C49 C48 -179.1(3) .
C42 C43 C49 C48 -0.1(4) .
C47 C48 C49 C50 -178.5(3) .
C47 C48 C49 C43 1.0(4) .
C43 C49 C50 C51 -0.6(5) .
C48 C49 C50 C51 178.9(3) .
C49 C50 C51 C52 0.3(6) .
C43 C44 C52 C51 -0.2(5) .
C45 C44 C52 C51 178.7(3) .
C50 C51 C52 C44 0.1(6) .
O3 C45 N1 C41 177.9(3) .
C44 C45 N1 C41 -3.0(4) .
O3 C45 N1 C10 2.1(4) .
C44 C45 N1 C10 -178.7(2) .
O2 C41 N1 C45 -176.6(3) .
C42 C41 N1 C45 3.1(4) .
O2 C41 N1 C10 -0.8(4) .
C42 C41 N1 C10 178.8(2) .
C7 C10 N1 C45 89.9(3) .
C7 C10 N1 C41 -86.2(3) .
C12 C13 N11 N12 0.6(3) .
C12 C13 N11 Fe1 -175.0(2) .
N21 Fe1 N11 C13 133.4(3) .
N21 Fe1 N11 C13 -46.6(3) 7_666
N31 Fe1 N11 C13 -139.0(3) .
N31 Fe1 N11 C13 41.0(3) 7_666
N21 Fe1 N11 N12 -41.68(19) .
N21 Fe1 N11 N12 138.32(19) 7_666
N31 Fe1 N11 N12 45.85(19) .
N31 Fe1 N11 N12 -134.16(19) 7_666
C12 C11 N12 N11 0.7(3) .
C12 C11 N12 C1 179.4(3) .
C13 N11 N12 C11 -0.8(3) .
Fe1 N11 N12 C11 175.64(19) .
C13 N11 N12 C1 -179.6(2) .
Fe1 N11 N12 C1 -3.2(3) .
N32 C1 N12 C11 124.8(3) .
N22 C1 N12 C11 -117.6(3) .
C2 C1 N12 C11 1.6(4) .
N32 C1 N12 N11 -56.7(3) .
N22 C1 N12 N11 60.9(3) .
C2 C1 N12 N11 -179.8(2) .
C22 C23 N21 N22 -0.1(3) .
C22 C23 N21 Fe1 -177.1(2) .
N31 Fe1 N21 C23 134.3(3) .
N31 Fe1 N21 C23 -45.7(3) 7_666
N11 Fe1 N21 C23 40.9(3) 7_666
N11 Fe1 N21 C23 -139.1(3) .
N31 Fe1 N21 N22 -42.4(2) .
N31 Fe1 N21 N22 137.6(2) 7_666
N11 Fe1 N21 N22 -135.8(2) 7_666
N11 Fe1 N21 N22 44.2(2) .
C22 C21 N22 N21 0.4(3) .
C22 C21 N22 C1 179.3(3) .
C23 N21 N22 C21 -0.2(3) .
Fe1 N21 N22 C21 177.45(19) .
C23 N21 N22 C1 -179.3(2) .
Fe1 N21 N22 C1 -1.7(3) .
N12 C1 N22 C21 123.1(3) .
N32 C1 N22 C21 -118.9(3) .
C2 C1 N22 C21 1.8(4) .
N12 C1 N22 N21 -58.0(3) .
N32 C1 N22 N21 60.1(3) .
C2 C1 N22 N21 -179.3(2) .
C32 C33 N31 N32 -0.7(3) .
C32 C33 N31 Fe1 177.7(2) .
N21 Fe1 N31 C33 -135.0(3) .
N21 Fe1 N31 C33 45.0(3) 7_666
N11 Fe1 N31 C33 -42.5(3) 7_666
N11 Fe1 N31 C33 137.5(3) .
N21 Fe1 N31 N32 43.29(19) .
N21 Fe1 N31 N32 -136.71(19) 7_666
N11 Fe1 N31 N32 135.80(19) 7_666
N11 Fe1 N31 N32 -44.21(19) .
C32 C31 N32 N31 -1.0(3) .
C32 C31 N32 C1 -178.4(3) .
C33 N31 N32 C31 1.1(3) .
Fe1 N31 N32 C31 -177.61(18) .
C33 N31 N32 C1 178.9(2) .
Fe1 N31 N32 C1 0.2(3) .
N12 C1 N32 C31 -124.3(3) .
N22 C1 N32 C31 118.0(3) .
C2 C1 N32 C31 -0.9(4) .
N12 C1 N32 N31 58.5(3) .
N22 C1 N32 N31 -59.2(3) .
C2 C1 N32 N31 -178.1(2) .
C1 C2 O1 C3 169.4(2) .
C4 C3 O1 C2 -177.3(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144919
