#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/23/4502329.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_4502329
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 Cd N14 O6, 2(B F4), unknown solvate'
_chemical_formula_sum            'C62 H50 B2 Cd F8 N14 O6'
_chemical_formula_weight         1373.18
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3130(7)
_cell_length_b                   20.8605(8)
_cell_length_c                   15.1162(6)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.774
_cell_measurement_theta_min      2.372
_cell_volume                     6405.3(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52111
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0660
_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)+(0.1233P)²+3.5669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                3121
_reflns_number_total             4222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901000d_si_003.cif
_cod_data_source_block           syn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               4502329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.18282(3) 0.7500 0.0607(3) Uani 1 2 d S . .
C1 C 0.3718(3) 0.1868(2) 0.6159(4) 0.0428(14) Uani 1 1 d . . .
C2 C 0.3111(3) 0.1881(3) 0.5557(4) 0.0532(16) Uani 1 1 d . . .
H2A H 0.3144 0.1538 0.5105 0.064 Uiso 1 1 calc R . .
H2B H 0.2707 0.1806 0.5910 0.064 Uiso 1 1 calc R . .
C3 C 0.2472(3) 0.2564(3) 0.4658(4) 0.0540(16) Uani 1 1 d . . .
H3A H 0.2086 0.2494 0.5044 0.065 Uiso 1 1 calc R . .
H3B H 0.2450 0.2264 0.4152 0.065 Uiso 1 1 calc R . .
C4 C 0.2499(3) 0.3248(3) 0.4342(4) 0.0457(15) Uani 1 1 d . . .
C5 C 0.2790(3) 0.3401(3) 0.3546(4) 0.0489(15) Uani 1 1 d . . .
H5 H 0.2920 0.3069 0.3154 0.059 Uiso 1 1 calc R . .
C6 C 0.2895(3) 0.4033(3) 0.3312(4) 0.0474(14) Uani 1 1 d . . .
H6 H 0.3099 0.4131 0.2762 0.057 Uiso 1 1 calc R . .
C7 C 0.2706(3) 0.4522(3) 0.3870(4) 0.0432(14) Uani 1 1 d . . .
C8 C 0.2383(3) 0.4368(3) 0.4653(4) 0.0531(16) Uani 1 1 d . . .
H8 H 0.2228 0.4702 0.5027 0.064 Uiso 1 1 calc R . .
C9 C 0.2285(3) 0.3728(3) 0.4896(4) 0.0493(15) Uani 1 1 d . . .
H9 H 0.2073 0.3626 0.5438 0.059 Uiso 1 1 calc R . .
C10 C 0.2853(3) 0.5214(3) 0.3648(4) 0.0487(15) Uani 1 1 d . . .
H10A H 0.2903 0.5258 0.2999 0.058 Uiso 1 1 calc R . .
H10B H 0.2478 0.5485 0.3834 0.058 Uiso 1 1 calc R . .
C11 C 0.3185(3) 0.2771(3) 0.6997(4) 0.0451(14) Uani 1 1 d . . .
H11 H 0.2748 0.2729 0.6784 0.054 Uiso 1 1 calc R . .
C12 C 0.3394(4) 0.3201(3) 0.7610(4) 0.0609(18) Uani 1 1 d . . .
H12 H 0.3137 0.3507 0.7921 0.073 Uiso 1 1 calc R . .
C13 C 0.4057(4) 0.3096(3) 0.7679(5) 0.0652(19) Uani 1 1 d . . .
H13 H 0.4342 0.3338 0.8048 0.078 Uiso 1 1 calc R . .
C21 C 0.3361(3) 0.0734(3) 0.6533(4) 0.0532(16) Uani 1 1 d . . .
H21 H 0.3082 0.0650 0.6043 0.064 Uiso 1 1 calc R . .
C22 C 0.3506(3) 0.0318(3) 0.7188(4) 0.0567(17) Uani 1 1 d . . .
H22 H 0.3357 -0.0110 0.7256 0.068 Uiso 1 1 calc R . .
C23 C 0.3926(4) 0.0661(4) 0.7740(5) 0.069(2) Uani 1 1 d . . .
H23 H 0.4111 0.0491 0.8268 0.083 Uiso 1 1 calc R . .
C31 C 0.4406(4) 0.1986(3) 0.4757(4) 0.071(2) Uani 1 1 d . . .
H31 H 0.4071 0.2092 0.4344 0.086 Uiso 1 1 calc R . .
C32 C 0.5059(4) 0.1923(4) 0.4584(6) 0.088(3) Uani 1 1 d . . .
H32 H 0.5271 0.1983 0.4031 0.106 Uiso 1 1 calc R . .
C33 C 0.5355(4) 0.1752(4) 0.5383(5) 0.075(2) Uani 1 1 d . . .
H33 H 0.5812 0.1675 0.5462 0.090 Uiso 1 1 calc R . .
C41 C 0.3404(3) 0.5766(2) 0.4893(4) 0.0440(14) Uani 1 1 d . . .
C42 C 0.4013(3) 0.6022(3) 0.5286(4) 0.0474(14) Uani 1 1 d . . .
C43 C 0.4634(3) 0.5902(2) 0.4884(4) 0.0415(13) Uani 1 1 d . . .
C44 C 0.4668(3) 0.5527(3) 0.4107(3) 0.0420(13) Uani 1 1 d . . .
C45 C 0.4063(3) 0.5285(3) 0.3693(4) 0.0442(14) Uani 1 1 d . . .
C46 C 0.3981(3) 0.6374(3) 0.6063(4) 0.0608(17) Uani 1 1 d . . .
H46 H 0.3567 0.6447 0.6340 0.073 Uiso 1 1 calc R . .
C47 C 0.4552(4) 0.6619(4) 0.6439(5) 0.075(2) Uani 1 1 d . . .
H47 H 0.4527 0.6867 0.6965 0.091 Uiso 1 1 calc R . .
C48 C 0.5159(3) 0.6502(4) 0.6048(5) 0.0683(19) Uani 1 1 d . . .
H48 H 0.5547 0.6671 0.6312 0.082 Uiso 1 1 calc R . .
C49 C 0.5211(3) 0.6141(3) 0.5275(4) 0.0476(15) Uani 1 1 d . . .
C50 C 0.5819(3) 0.6017(3) 0.4860(4) 0.0542(16) Uani 1 1 d . . .
H50 H 0.6213 0.6188 0.5105 0.065 Uiso 1 1 calc R . .
C51 C 0.5848(3) 0.5652(3) 0.4105(4) 0.0535(16) Uani 1 1 d . . .
H51 H 0.6261 0.5567 0.3833 0.064 Uiso 1 1 calc R . .
C52 C 0.5272(3) 0.5404(3) 0.3737(4) 0.0508(15) Uani 1 1 d . . .
H52 H 0.5298 0.5146 0.3220 0.061 Uiso 1 1 calc R . .
N1 N 0.3464(2) 0.5445(2) 0.4091(3) 0.0445(11) Uani 1 1 d . . .
N11 N 0.4252(3) 0.2618(2) 0.7173(4) 0.0621(14) Uani 1 1 d . . .
N12 N 0.3698(2) 0.2419(2) 0.6748(3) 0.0426(11) Uani 1 1 d . . .
N21 N 0.4037(3) 0.1243(3) 0.7454(3) 0.0631(15) Uani 1 1 d . . .
N22 N 0.3679(2) 0.1287(2) 0.6689(3) 0.0496(12) Uani 1 1 d . . .
N31 N 0.4907(2) 0.1712(3) 0.6014(4) 0.0584(14) Uani 1 1 d . . .
N32 N 0.4324(2) 0.1868(2) 0.5631(3) 0.0455(12) Uani 1 1 d . . .
O1 O 0.30783(19) 0.24817(16) 0.5144(3) 0.0498(10) Uani 1 1 d . . .
O2 O 0.2868(2) 0.58322(19) 0.5233(3) 0.0608(11) Uani 1 1 d . . .
O3 O 0.40601(19) 0.4965(2) 0.3019(3) 0.0579(11) Uani 1 1 d . . .
B1A B 0.1411(6) 0.3172(5) 0.7353(7) 0.066(3) Uani 0.832(10) 1 d PD A 1
F1A F 0.1683(3) 0.2711(3) 0.6804(4) 0.0765(18) Uani 0.832(10) 1 d PD A 1
F2A F 0.1305(5) 0.3698(3) 0.6845(4) 0.134(4) Uani 0.832(10) 1 d PD A 1
F3A F 0.0855(3) 0.2951(3) 0.7701(4) 0.104(3) Uani 0.832(10) 1 d PD A 1
F4A F 0.1843(3) 0.3310(4) 0.8040(5) 0.113(3) Uani 0.832(10) 1 d PD A 1
B1B B 0.1472(14) 0.3291(15) 0.735(2) 0.066(3) Uani 0.168(10) 1 d PD A 2
F1B F 0.1527(19) 0.2880(17) 0.665(2) 0.0765(18) Uani 0.168(10) 1 d PD A 2
F2B F 0.0868(13) 0.3560(16) 0.737(2) 0.107(12) Uiso 0.168(10) 1 d PD A 2
F3B F 0.1570(19) 0.2969(17) 0.809(2) 0.118(14) Uiso 0.168(10) 1 d PD A 2
F4B F 0.1968(12) 0.3742(11) 0.7304(17) 0.077(9) Uiso 0.168(10) 1 d PD A 2
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'
Cd Cd -0.8075 1.2024 '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
N31 Cd1 N31 167.8(3) 3_656 .
N31 Cd1 N11 78.9(2) 3_656 3_656
N31 Cd1 N11 110.2(2) . 3_656
N31 Cd1 N11 110.2(2) 3_656 .
N31 Cd1 N11 78.92(19) . .
N11 Cd1 N11 88.2(3) 3_656 .
N31 Cd1 N21 81.00(18) 3_656 3_656
N31 Cd1 N21 92.51(18) . 3_656
N11 Cd1 N21 79.20(19) 3_656 3_656
N11 Cd1 N21 161.4(2) . 3_656
N31 Cd1 N21 92.51(18) 3_656 .
N31 Cd1 N21 81.00(18) . .
N11 Cd1 N21 161.4(2) 3_656 .
N11 Cd1 N21 79.20(19) . .
N21 Cd1 N21 116.1(3) 3_656 .
N12 C1 N22 108.7(4) . .
N12 C1 N32 110.9(4) . .
N22 C1 N32 110.2(4) . .
N12 C1 C2 109.1(4) . .
N22 C1 C2 107.3(4) . .
N32 C1 C2 110.5(5) . .
O1 C2 C1 108.5(4) . .
O1 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
O1 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
O1 C3 C4 104.2(4) . .
O1 C3 H3A 110.9 . .
C4 C3 H3A 110.9 . .
O1 C3 H3B 110.9 . .
C4 C3 H3B 110.9 . .
H3A C3 H3B 108.9 . .
C9 C4 C5 119.9(5) . .
C9 C4 C3 119.0(5) . .
C5 C4 C3 120.8(5) . .
C4 C5 C6 120.8(5) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 120.4(5) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 118.8(5) . .
C6 C7 C10 121.0(5) . .
C8 C7 C10 120.2(5) . .
C7 C8 C9 120.8(6) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C4 C9 C8 119.3(5) . .
C4 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N1 C10 C7 111.9(4) . .
N1 C10 H10A 109.2 . .
C7 C10 H10A 109.2 . .
N1 C10 H10B 109.2 . .
C7 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
N12 C11 C12 108.3(5) . .
N12 C11 H11 125.8 . .
C12 C11 H11 125.8 . .
C11 C12 C13 104.7(6) . .
C11 C12 H12 127.7 . .
C13 C12 H12 127.7 . .
N11 C13 C12 111.9(6) . .
N11 C13 H13 124.0 . .
C12 C13 H13 124.0 . .
N22 C21 C22 108.5(6) . .
N22 C21 H21 125.7 . .
C22 C21 H21 125.7 . .
C21 C22 C23 104.1(6) . .
C21 C22 H22 127.9 . .
C23 C22 H22 127.9 . .
N21 C23 C22 112.6(6) . .
N21 C23 H23 123.7 . .
C22 C23 H23 123.7 . .
N32 C31 C32 106.9(7) . .
N32 C31 H31 126.5 . .
C32 C31 H31 126.5 . .
C31 C32 C33 106.2(7) . .
C31 C32 H32 126.9 . .
C33 C32 H32 126.9 . .
N31 C33 C32 110.1(7) . .
N31 C33 H33 125.0 . .
C32 C33 H33 125.0 . .
O2 C41 N1 120.2(5) . .
O2 C41 C42 122.8(5) . .
N1 C41 C42 116.9(5) . .
C46 C42 C43 119.8(6) . .
C46 C42 C41 119.6(5) . .
C43 C42 C41 120.6(5) . .
C49 C43 C44 120.4(5) . .
C49 C43 C42 119.9(5) . .
C44 C43 C42 119.7(5) . .
C52 C44 C43 119.1(5) . .
C52 C44 C45 120.6(5) . .
C43 C44 C45 120.3(5) . .
O3 C45 N1 119.1(5) . .
O3 C45 C44 123.4(5) . .
N1 C45 C44 117.6(5) . .
C42 C46 C47 120.1(6) . .
C42 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C46 C47 C48 120.2(6) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C47 C48 C49 121.2(6) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C48 C49 C43 118.8(6) . .
C48 C49 C50 122.6(6) . .
C43 C49 C50 118.6(6) . .
C51 C50 C49 120.6(6) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 120.0(6) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C44 C52 C51 121.2(6) . .
C44 C52 H52 119.4 . .
C51 C52 H52 119.4 . .
C41 N1 C45 124.5(5) . .
C41 N1 C10 118.3(4) . .
C45 N1 C10 117.1(5) . .
C13 N11 N12 104.8(5) . .
C13 N11 Cd1 128.1(5) . .
N12 N11 Cd1 115.5(3) . .
C11 N12 N11 110.2(4) . .
C11 N12 C1 129.2(5) . .
N11 N12 C1 120.4(4) . .
C23 N21 N22 104.4(5) . .
C23 N21 Cd1 128.9(5) . .
N22 N21 Cd1 116.1(4) . .
C21 N22 N21 110.3(5) . .
C21 N22 C1 130.1(5) . .
N21 N22 C1 119.4(4) . .
C33 N31 N32 106.2(5) . .
C33 N31 Cd1 130.7(5) . .
N32 N31 Cd1 118.0(4) . .
C31 N32 N31 110.5(5) . .
C31 N32 C1 129.5(5) . .
N31 N32 C1 120.0(4) . .
C2 O1 C3 111.9(4) . .
F3A B1A F2A 111.7(9) . .
F3A B1A F1A 109.6(9) . .
F2A B1A F1A 106.6(8) . .
F3A B1A F4A 108.2(8) . .
F2A B1A F4A 110.8(10) . .
F1A B1A F4A 109.8(8) . .
F3B B1B F2B 109(3) . .
F3B B1B F1B 109(3) . .
F2B B1B F1B 111(2) . .
F3B B1B F4B 106(2) . .
F2B B1B F4B 113(2) . .
F1B B1B F4B 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N31 2.268(5) 3_656
Cd1 N31 2.268(5) .
Cd1 N11 2.295(5) 3_656
Cd1 N11 2.295(5) .
Cd1 N21 2.306(6) 3_656
Cd1 N21 2.306(6) .
C1 N12 1.454(7) .
C1 N22 1.456(7) .
C1 N32 1.466(7) .
C1 C2 1.535(8) .
C2 O1 1.402(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.444(6) .
C3 C4 1.504(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C9 1.377(8) .
C4 C5 1.379(8) .
C5 C6 1.381(8) .
C5 H5 0.9500 .
C6 C7 1.380(8) .
C6 H6 0.9500 .
C7 C8 1.390(8) .
C7 C10 1.511(8) .
C8 C9 1.400(8) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 N1 1.490(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N12 1.329(7) .
C11 C12 1.356(8) .
C11 H11 0.9500 .
C12 C13 1.368(10) .
C12 H12 0.9500 .
C13 N11 1.318(8) .
C13 H13 0.9500 .
C21 N22 1.342(7) .
C21 C22 1.350(8) .
C21 H21 0.9500 .
C22 C23 1.390(10) .
C22 H22 0.9500 .
C23 N21 1.309(8) .
C23 H23 0.9500 .
C31 N32 1.354(8) .
C31 C32 1.357(10) .
C31 H31 0.9500 .
C32 C33 1.396(11) .
C32 H32 0.9500 .
C33 N31 1.319(8) .
C33 H33 0.9500 .
C41 O2 1.213(6) .
C41 N1 1.391(7) .
C41 C42 1.472(8) .
C42 C46 1.388(8) .
C42 C43 1.423(8) .
C43 C49 1.404(8) .
C43 C44 1.412(8) .
C44 C52 1.373(8) .
C44 C45 1.469(8) .
C45 O3 1.217(6) .
C45 N1 1.398(7) .
C46 C47 1.389(9) .
C46 H46 0.9500 .
C47 C48 1.390(9) .
C47 H47 0.9500 .
C48 C49 1.393(9) .
C48 H48 0.9500 .
C49 C50 1.409(8) .
C50 C51 1.374(8) .
C50 H50 0.9500 .
C51 C52 1.395(8) .
C51 H51 0.9500 .
C52 H52 0.9500 .
N11 N12 1.361(6) .
N21 N22 1.369(6) .
N31 N32 1.359(7) .
B1A F3A 1.329(13) .
B1A F2A 1.357(11) .
B1A F1A 1.385(10) .
B1A F4A 1.390(12) .
B1B F3B 1.32(2) .
B1B F2B 1.35(2) .
B1B F1B 1.376(19) .
B1B F4B 1.38(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
N12 C1 C2 O1 52.9(6) .
N22 C1 C2 O1 170.5(5) .
N32 C1 C2 O1 -69.3(6) .
O1 C3 C4 C9 -85.1(6) .
O1 C3 C4 C5 88.7(6) .
C9 C4 C5 C6 2.7(8) .
C3 C4 C5 C6 -171.1(5) .
C4 C5 C6 C7 -0.4(8) .
C5 C6 C7 C8 -2.7(8) .
C5 C6 C7 C10 176.4(5) .
C6 C7 C8 C9 3.6(8) .
C10 C7 C8 C9 -175.5(5) .
C5 C4 C9 C8 -1.7(8) .
C3 C4 C9 C8 172.1(5) .
C7 C8 C9 C4 -1.4(8) .
C6 C7 C10 N1 -96.5(6) .
C8 C7 C10 N1 82.6(6) .
N12 C11 C12 C13 2.1(7) .
C11 C12 C13 N11 -2.2(8) .
N22 C21 C22 C23 0.3(7) .
C21 C22 C23 N21 -0.3(8) .
N32 C31 C32 C33 1.1(9) .
C31 C32 C33 N31 0.0(9) .
O2 C41 C42 C46 -2.1(8) .
N1 C41 C42 C46 176.9(5) .
O2 C41 C42 C43 176.7(5) .
N1 C41 C42 C43 -4.3(7) .
C46 C42 C43 C49 -0.2(8) .
C41 C42 C43 C49 -179.0(5) .
C46 C42 C43 C44 178.1(5) .
C41 C42 C43 C44 -0.7(8) .
C49 C43 C44 C52 -0.4(8) .
C42 C43 C44 C52 -178.7(5) .
C49 C43 C44 C45 -179.2(5) .
C42 C43 C44 C45 2.6(7) .
C52 C44 C45 O3 0.5(8) .
C43 C44 C45 O3 179.3(5) .
C52 C44 C45 N1 -178.1(5) .
C43 C44 C45 N1 0.7(7) .
C43 C42 C46 C47 1.3(9) .
C41 C42 C46 C47 -179.9(6) .
C42 C46 C47 C48 -1.3(11) .
C46 C47 C48 C49 0.2(11) .
C47 C48 C49 C43 0.9(10) .
C47 C48 C49 C50 179.7(6) .
C44 C43 C49 C48 -179.2(5) .
C42 C43 C49 C48 -0.9(8) .
C44 C43 C49 C50 2.0(8) .
C42 C43 C49 C50 -179.7(5) .
C48 C49 C50 C51 179.1(6) .
C43 C49 C50 C51 -2.1(8) .
C49 C50 C51 C52 0.6(9) .
C43 C44 C52 C51 -1.2(8) .
C45 C44 C52 C51 177.6(5) .
C50 C51 C52 C44 1.1(9) .
O2 C41 N1 C45 -173.0(5) .
C42 C41 N1 C45 8.0(7) .
O2 C41 N1 C10 2.6(7) .
C42 C41 N1 C10 -176.4(4) .
O3 C45 N1 C41 175.1(5) .
C44 C45 N1 C41 -6.3(7) .
O3 C45 N1 C10 -0.6(7) .
C44 C45 N1 C10 178.1(4) .
C7 C10 N1 C41 -95.0(6) .
C7 C10 N1 C45 80.9(6) .
C12 C13 N11 N12 1.5(8) .
C12 C13 N11 Cd1 -139.2(5) .
N31 Cd1 N11 C13 22.4(7) 3_656
N31 Cd1 N11 C13 -166.1(6) .
N11 Cd1 N11 C13 -55.1(5) 3_656
N21 Cd1 N11 C13 -102.3(8) 3_656
N21 Cd1 N11 C13 111.1(6) .
N31 Cd1 N11 N12 -114.8(4) 3_656
N31 Cd1 N11 N12 56.7(4) .
N11 Cd1 N11 N12 167.7(5) 3_656
N21 Cd1 N11 N12 120.5(6) 3_656
N21 Cd1 N11 N12 -26.1(4) .
C12 C11 N12 N11 -1.3(7) .
C12 C11 N12 C1 174.9(5) .
C13 N11 N12 C11 -0.1(7) .
Cd1 N11 N12 C11 146.4(4) .
C13 N11 N12 C1 -176.7(5) .
Cd1 N11 N12 C1 -30.2(6) .
N22 C1 N12 C11 -94.6(6) .
N32 C1 N12 C11 144.1(5) .
C2 C1 N12 C11 22.1(7) .
N22 C1 N12 N11 81.3(6) .
N32 C1 N12 N11 -40.0(6) .
C2 C1 N12 N11 -162.0(5) .
C22 C23 N21 N22 0.2(8) .
C22 C23 N21 Cd1 -142.2(5) .
N31 Cd1 N21 C23 -55.6(6) 3_656
N31 Cd1 N21 C23 114.0(6) .
N11 Cd1 N21 C23 -117.4(7) 3_656
N11 Cd1 N21 C23 -165.7(6) .
N21 Cd1 N21 C23 25.6(6) 3_656
N31 Cd1 N21 N22 165.6(4) 3_656
N31 Cd1 N21 N22 -24.8(4) .
N11 Cd1 N21 N22 103.8(6) 3_656
N11 Cd1 N21 N22 55.5(4) .
N21 Cd1 N21 N22 -113.2(4) 3_656
C22 C21 N22 N21 -0.2(7) .
C22 C21 N22 C1 175.9(6) .
C23 N21 N22 C21 0.0(7) .
Cd1 N21 N22 C21 148.1(4) .
C23 N21 N22 C1 -176.5(6) .
Cd1 N21 N22 C1 -28.4(6) .
N12 C1 N22 C21 141.5(6) .
N32 C1 N22 C21 -96.7(7) .
C2 C1 N22 C21 23.7(8) .
N12 C1 N22 N21 -42.7(7) .
N32 C1 N22 N21 79.0(6) .
C2 C1 N22 N21 -160.6(5) .
C32 C33 N31 N32 -1.0(8) .
C32 C33 N31 Cd1 -154.4(6) .
N31 Cd1 N31 C33 -100.1(6) 3_656
N11 Cd1 N31 C33 36.8(6) 3_656
N11 Cd1 N31 C33 120.8(6) .
N21 Cd1 N31 C33 -42.6(6) 3_656
N21 Cd1 N31 C33 -158.6(6) .
N31 Cd1 N31 N32 109.2(4) 3_656
N11 Cd1 N31 N32 -113.9(4) 3_656
N11 Cd1 N31 N32 -30.0(4) .
N21 Cd1 N31 N32 166.7(4) 3_656
N21 Cd1 N31 N32 50.7(4) .
C32 C31 N32 N31 -1.8(8) .
C32 C31 N32 C1 -179.6(6) .
C33 N31 N32 C31 1.8(7) .
Cd1 N31 N32 C31 159.1(4) .
C33 N31 N32 C1 179.8(5) .
Cd1 N31 N32 C1 -22.9(6) .
N12 C1 N32 C31 -108.6(6) .
N22 C1 N32 C31 131.0(6) .
C2 C1 N32 C31 12.6(8) .
N12 C1 N32 N31 73.8(6) .
N22 C1 N32 N31 -46.6(6) .
C2 C1 N32 N31 -165.1(5) .
C1 C2 O1 C3 -172.2(5) .
C4 C3 O1 C2 174.8(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144920
