#------------------------------------------------------------------------------
#$Date: 2016-07-20 09:18:52 +0300 (Wed, 20 Jul 2016) $
#$Revision: 184554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225984.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_7225984
loop_
_publ_author_name
'Shi, Maohu'
'Zhao, Yue'
'Xu, Hai-Jun'
'Mack, John'
'Yin, Luan'
'Wang, Xiaoyong'
'Shen, Zhen'
_publ_section_title
;
 Photoisomerization and Optical Properties of
 Subphthalocyanine-azobenzene-subphthalocyanine Triad
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA11452K
_journal_year                    2016
_chemical_formula_sum            'C60 H32 B2 N14 O2'
_chemical_formula_weight         1002.62
_chemical_name_common            Subphthalocynaine-Azobenzene-Subphthalocynaine
_chemical_name_systematic        spc-azo-spc
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-17 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.260(4)
_cell_angle_beta                 94.290(5)
_cell_angle_gamma                105.427(4)
_cell_formula_units_Z            1
_cell_length_a                   10.671(3)
_cell_length_b                   11.787(3)
_cell_length_c                   12.167(3)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.43
_cell_volume                     1470.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1014
_diffrn_reflns_av_sigmaI/netI    0.2285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10648
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             516
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/methanol'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.2973
_reflns_number_gt                2199
_reflns_number_total             5145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra11452k2.cif
_cod_data_source_block           mo_20141224smh_0m-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7225984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
B1 B 0.3187(4) 0.1446(3) -0.0019(3) 0.051 Uani 1 1 d .
C1 C 0.2275(3) 0.2492(3) 0.1435(3) 0.067 Uani 1 1 d .
C2 C 0.1077(3) 0.2594(3) 0.1726(3) 0.060 Uani 1 1 d .
C3 C 0.0659(4) 0.3167(3) 0.2507(3) 0.0756(13) Uani 1 1 d .
H3 H 0.1253 0.3560 0.3073 0.091 Uiso 1 1 calc R
C4 C -0.0601(4) 0.3194(4) 0.2503(3) 0.0883(14) Uani 1 1 d .
H4 H -0.0855 0.3607 0.3060 0.106 Uiso 1 1 calc R
C5 C -0.1470(4) 0.2643(4) 0.1721(3) 0.0851(13) Uani 1 1 d .
H5 H -0.2335 0.2655 0.1749 0.102 Uiso 1 1 calc R
C6 C -0.1130(3) 0.2042(3) 0.0849(3) 0.0682(12) Uani 1 1 d .
H6 H -0.1742 0.1690 0.0279 0.082 Uiso 1 1 calc R
C7 C 0.0159(3) 0.1987(3) 0.0863(2) 0.0541(10) Uani 1 1 d .
C8 C 0.0824(3) 0.1496(3) 0.0098(2) 0.0540(10) Uani 1 1 d .
C9 C 0.1499(3) 0.1228(3) -0.1610(3) 0.0565(10) Uani 1 1 d .
C10 C 0.1625(3) 0.1379(3) -0.2803(2) 0.070 Uani 1 1 d .
C11 C 0.0584(4) 0.1205(4) -0.3666(3) 0.085 Uani 1 1 d .
H11 H -0.0295 0.0916 -0.3551 0.102 Uiso 1 1 calc R
C12 C 0.1054(5) 0.1526(4) -0.4709(3) 0.107 Uani 1 1 d .
H12 H 0.0440 0.1454 -0.5307 0.129 Uiso 1 1 calc R
C13 C 0.2326(4) 0.1927(4) -0.4903(3) 0.100 Uani 1 1 d .
H13 H 0.2569 0.2101 -0.5615 0.120 Uiso 1 1 calc R
C14 C 0.3222(4) 0.2069(4) -0.4054(3) 0.0879(14) Uani 1 1 d .
H14 H 0.4097 0.2350 -0.4186 0.105 Uiso 1 1 calc R
C15 C 0.2907(3) 0.1819(3) -0.2995(3) 0.0661(12) Uani 1 1 d .
C16 C 0.3656(3) 0.1925(3) -0.1924(3) 0.0590(10) Uani 1 1 d .
C17 C 0.5180(3) 0.2910(3) -0.0570(3) 0.0700(12) Uani 1 1 d .
C18 C 0.6150(3) 0.3820(3) -0.0054(3) 0.079 Uani 1 1 d .
C19 C 0.7300(4) 0.4571(4) -0.0293(4) 0.117 Uani 1 1 d .
H19 H 0.7555 0.4507 -0.1000 0.140 Uiso 1 1 calc R
C20 C 0.8126(4) 0.5415(4) 0.0400(4) 0.116 Uani 1 1 d .
H20 H 0.8956 0.5827 0.0226 0.139 Uiso 1 1 calc R
C21 C 0.7610(5) 0.5603(4) 0.1396(5) 0.140 Uani 1 1 d .
H21 H 0.8088 0.6214 0.1866 0.168 Uiso 1 1 calc R
C22 C 0.6483(4) 0.4954(3) 0.1695(4) 0.102 Uani 1 1 d .
H22 H 0.6206 0.5129 0.2366 0.123 Uiso 1 1 calc R
C23 C 0.5692(3) 0.4022(3) 0.1055(3) 0.075 Uani 1 1 d .
C24 C 0.4501(3) 0.3209(3) 0.1143(3) 0.0656(11) Uani 1 1 d .
C25 C 0.3824(3) 0.0250(3) 0.1420(2) 0.0602(10) Uani 1 1 d .
C26 C 0.5134(3) 0.0553(3) 0.1692(3) 0.0596(11) Uani 1 1 d .
H26 H 0.5714 0.0787 0.1150 0.072 Uiso 1 1 calc R
C27 C 0.5597(4) 0.0510(3) 0.2788(3) 0.0800(13) Uani 1 1 d D
H27 H 0.6491 0.0721 0.2978 0.096 Uiso 1 1 calc R
C28 C 0.4777(3) 0.0172(3) 0.3564(2) 0.075 Uani 1 1 d D
C29 C 0.3443(4) -0.0241(4) 0.3297(3) 0.089 Uani 1 1 d D
H29 H 0.2891 -0.0563 0.3838 0.107 Uiso 1 1 calc R
C30 C 0.2907(3) -0.0169(3) 0.2162(3) 0.0739(13) Uani 1 1 d .
H30 H 0.2016 -0.0388 0.1958 0.089 Uiso 1 1 calc R
N1 N 0.2101(2) 0.1747(2) 0.0558(2) 0.0573(8) Uani 1 1 d .
N2 N 0.0549(2) 0.1195(2) -0.0969(2) 0.0548(8) Uani 1 1 d .
N3 N 0.2814(2) 0.1474(2) -0.1188(2) 0.0512(8) Uani 1 1 d .
N4 N 0.4890(3) 0.2604(3) -0.1651(2) 0.0766(10) Uani 1 1 d .
N5 N 0.4290(3) 0.2476(2) 0.0210(2) 0.0593(8) Uani 1 1 d .
N6 N 0.3570(3) 0.3230(2) 0.1777(2) 0.0620(9) Uani 1 1 d .
N7 N 0.5406(3) 0.0170(3) 0.4719(3) 0.101 Uani 1 1 d D
O1 O 0.3395(2) 0.03408(19) 0.03232(15) 0.0546(6) 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'
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
O1 B1 N3 113.6(3) .
O1 B1 N5 115.8(3) .
N3 B1 N5 105.5(3) .
O1 B1 N1 112.2(3) .
N3 B1 N1 105.2(3) .
N5 B1 N1 103.5(3) .
N1 C1 C2 109.8(3) .
N1 C1 N6 119.9(3) .
C2 C1 N6 128.8(3) .
C3 C2 C1 136.2(3) .
C3 C2 C7 118.6(3) .
C1 C2 C7 104.9(3) .
C2 C3 C4 122.1(3) .
C2 C3 H3 119.0 .
C4 C3 H3 119.0 .
C5 C4 C3 120.8(4) .
C5 C4 H4 119.6 .
C3 C4 H4 119.6 .
C4 C5 C6 121.8(4) .
C4 C5 H5 119.1 .
C6 C5 H5 119.1 .
C7 C6 C5 117.6(3) .
C7 C6 H6 121.2 .
C5 C6 H6 121.2 .
C6 C7 C8 131.7(3) .
C6 C7 C2 119.0(3) .
C8 C7 C2 109.0(3) .
N2 C8 N1 120.2(3) .
N2 C8 C7 132.1(3) .
N1 C8 C7 104.6(2) .
N2 C9 N3 122.0(3) .
N2 C9 C10 133.8(3) .
N3 C9 C10 102.0(3) .
C15 C10 C11 122.6(3) .
C15 C10 C9 109.9(3) .
C11 C10 C9 127.3(3) .
C12 C11 C10 112.2(4) .
C12 C11 H11 123.9 .
C10 C11 H11 123.9 .
C13 C12 C11 125.2(4) .
C13 C12 H12 117.4 .
C11 C12 H12 117.4 .
C14 C13 C12 118.5(4) .
C14 C13 H13 120.7 .
C12 C13 H13 120.7 .
C13 C14 C15 122.7(4) .
C13 C14 H14 118.7 .
C15 C14 H14 118.7 .
C10 C15 C14 118.8(3) .
C10 C15 C16 106.7(3) .
C14 C15 C16 134.5(3) .
N3 C16 N4 123.6(3) .
N3 C16 C15 106.8(3) .
N4 C16 C15 127.7(3) .
N4 C17 C18 130.7(3) .
N4 C17 N5 121.1(3) .
C18 C17 N5 106.7(3) .
C19 C18 C17 138.2(4) .
C19 C18 C23 115.5(4) .
C17 C18 C23 106.2(3) .
C18 C19 C20 126.8(5) .
C18 C19 H19 116.6 .
C20 C19 H19 116.6 .
C21 C20 C19 114.4(4) .
C21 C20 H20 122.8 .
C19 C20 H20 122.8 .
C22 C21 C20 123.3(5) .
C22 C21 H21 118.3 .
C20 C21 H21 118.3 .
C21 C22 C23 123.1(5) .
C21 C22 H22 118.4 .
C23 C22 H22 118.4 .
C22 C23 C24 136.1(4) .
C22 C23 C18 116.2(3) .
C24 C23 C18 107.6(3) .
N6 C24 N5 122.2(3) .
N6 C24 C23 129.9(3) .
N5 C24 C23 106.0(3) .
C26 C25 C30 123.8(3) .
C26 C25 O1 117.9(3) .
C30 C25 O1 118.4(3) .
C25 C26 C27 119.4(3) .
C25 C26 H26 120.3 .
C27 C26 H26 120.3 .
C28 C27 C26 120.7(3) .
C28 C27 H27 119.7 .
C26 C27 H27 119.7 .
C27 C28 C29 121.1(3) .
C27 C28 N7 115.3(3) .
C29 C28 N7 123.4(3) .
C28 C29 C30 119.9(3) .
C28 C29 H29 120.1 .
C30 C29 H29 120.1 .
C25 C30 C29 114.8(3) .
C25 C30 H30 122.6 .
C29 C30 H30 122.6 .
C1 N1 C8 110.5(3) .
C1 N1 B1 125.2(3) .
C8 N1 B1 122.9(3) .
C8 N2 C9 120.1(3) .
C16 N3 C9 113.5(3) .
C16 N3 B1 123.2(3) .
C9 N3 B1 122.3(3) .
C17 N4 C16 115.7(3) .
C24 N5 C17 112.3(3) .
C24 N5 B1 125.4(3) .
C17 N5 B1 122.0(3) .
C24 N6 C1 117.0(3) .
N7 N7 C28 107.3(4) 2_656
C25 O1 B1 117.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.437(4) .
B1 N3 1.451(4) .
B1 N5 1.458(4) .
B1 N1 1.516(5) .
C1 N1 1.349(4) .
C1 C2 1.386(5) .
C1 N6 1.453(4) .
C2 C3 1.332(5) .
C2 C7 1.429(4) .
C3 C4 1.354(6) .
C3 H3 0.9300 .
C4 C5 1.316(5) .
C4 H4 0.9300 .
C5 C6 1.395(5) .
C5 H5 0.9300 .
C6 C7 1.393(5) .
C6 H6 0.9300 .
C7 C8 1.420(5) .
C8 N2 1.334(4) .
C8 N1 1.389(4) .
C9 N2 1.318(4) .
C9 N3 1.411(4) .
C9 C10 1.474(4) .
C10 C15 1.366(5) .
C10 C11 1.444(5) .
C11 C12 1.414(5) .
C11 H11 0.9300 .
C12 C13 1.353(6) .
C12 H12 0.9300 .
C13 C14 1.333(5) .
C13 H13 0.9300 .
C14 C15 1.370(5) .
C14 H14 0.9300 .
C15 C16 1.463(4) .
C16 N3 1.328(4) .
C16 N4 1.363(4) .
C17 N4 1.352(5) .
C17 C18 1.387(5) .
C17 N5 1.395(4) .
C18 C19 1.361(5) .
C18 C23 1.507(6) .
C19 C20 1.376(6) .
C19 H19 0.9300 .
C20 C21 1.407(8) .
C20 H20 0.9300 .
C21 C22 1.320(6) .
C21 H21 0.9300 .
C22 C23 1.388(5) .
C22 H22 0.9300 .
C23 C24 1.385(5) .
C24 N6 1.307(5) .
C24 N5 1.391(4) .
C25 C26 1.361(4) .
C25 C30 1.377(5) .
C25 O1 1.393(3) .
C26 C27 1.394(4) .
C26 H26 0.9300 .
C27 C28 1.325(5) .
C27 H27 0.9300 .
C28 C29 1.390(5) .
C28 N7 1.512(4) .
C29 C30 1.467(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
N7 N7 1.134(6) 2_656
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_4
N1 C1 C2 C3 178.6(4) .
N6 C1 C2 C3 -15.8(7) .
N1 C1 C2 C7 -8.1(4) .
N6 C1 C2 C7 157.5(3) .
C1 C2 C3 C4 172.3(4) .
C7 C2 C3 C4 -0.3(6) .
C2 C3 C4 C5 0.4(6) .
C3 C4 C5 C6 -2.0(7) .
C4 C5 C6 C7 3.4(6) .
C5 C6 C7 C8 -177.1(4) .
C5 C6 C7 C2 -3.3(5) .
C3 C2 C7 C6 1.8(5) .
C1 C2 C7 C6 -172.9(3) .
C3 C2 C7 C8 177.0(3) .
C1 C2 C7 C8 2.3(4) .
C6 C7 C8 N2 19.0(6) .
C2 C7 C8 N2 -155.3(3) .
C6 C7 C8 N1 178.4(3) .
C2 C7 C8 N1 4.1(4) .
N2 C9 C10 C15 155.4(4) .
N3 C9 C10 C15 -7.2(4) .
N2 C9 C10 C11 -19.4(7) .
N3 C9 C10 C11 178.0(4) .
C15 C10 C11 C12 0.8(6) .
C9 C10 C11 C12 175.0(4) .
C10 C11 C12 C13 1.3(7) .
C11 C12 C13 C14 -1.9(7) .
C12 C13 C14 C15 0.4(7) .
C11 C10 C15 C14 -2.2(6) .
C9 C10 C15 C14 -177.3(3) .
C11 C10 C15 C16 177.1(4) .
C9 C10 C15 C16 2.0(4) .
C13 C14 C15 C10 1.6(6) .
C13 C14 C15 C16 -177.4(4) .
C10 C15 C16 N3 4.4(4) .
C14 C15 C16 N3 -176.5(4) .
C10 C15 C16 N4 -160.1(4) .
C14 C15 C16 N4 19.0(7) .
N4 C17 C18 C19 -17.7(8) .
N5 C17 C18 C19 176.6(5) .
N4 C17 C18 C23 158.0(4) .
N5 C17 C18 C23 -7.6(4) .
C17 C18 C19 C20 -178.5(5) .
C23 C18 C19 C20 6.0(7) .
C18 C19 C20 C21 -9.3(7) .
C19 C20 C21 C22 6.2(8) .
C20 C21 C22 C23 -0.2(8) .
C21 C22 C23 C24 -180.0(5) .
C21 C22 C23 C18 -3.4(6) .
C19 C18 C23 C22 0.7(5) .
C17 C18 C23 C22 -176.2(3) .
C19 C18 C23 C24 178.2(4) .
C17 C18 C23 C24 1.4(4) .
C22 C23 C24 N6 18.1(8) .
C18 C23 C24 N6 -158.7(4) .
C22 C23 C24 N5 -177.8(4) .
C18 C23 C24 N5 5.5(4) .
C30 C25 C26 C27 -3.8(6) .
O1 C25 C26 C27 177.9(3) .
C25 C26 C27 C28 0.4(6) .
C26 C27 C28 C29 5.4(6) .
C26 C27 C28 N7 -179.7(3) .
C27 C28 C29 C30 -7.7(6) .
N7 C28 C29 C30 177.8(4) .
C26 C25 C30 C29 1.5(6) .
O1 C25 C30 C29 179.7(3) .
C28 C29 C30 C25 4.2(6) .
C2 C1 N1 C8 11.3(4) .
N6 C1 N1 C8 -155.8(3) .
C2 C1 N1 B1 177.9(3) .
N6 C1 N1 B1 10.8(5) .
N2 C8 N1 C1 153.1(3) .
C7 C8 N1 C1 -9.3(4) .
N2 C8 N1 B1 -13.8(5) .
C7 C8 N1 B1 -176.2(3) .
O1 B1 N1 C1 99.6(4) .
N3 B1 N1 C1 -136.4(3) .
N5 B1 N1 C1 -25.9(4) .
O1 B1 N1 C8 -95.4(3) .
N3 B1 N1 C8 28.6(4) .
N5 B1 N1 C8 139.1(3) .
N1 C8 N2 C9 -5.5(5) .
C7 C8 N2 C9 151.3(3) .
N3 C9 N2 C8 5.7(5) .
C10 C9 N2 C8 -154.1(4) .
N4 C16 N3 C9 155.7(3) .
C15 C16 N3 C9 -9.6(4) .
N4 C16 N3 B1 -13.1(5) .
C15 C16 N3 B1 -178.5(3) .
N2 C9 N3 C16 -154.8(3) .
C10 C9 N3 C16 10.5(4) .
N2 C9 N3 B1 14.2(5) .
C10 C9 N3 B1 179.4(3) .
O1 B1 N3 C16 -97.3(4) .
N5 B1 N3 C16 30.5(4) .
N1 B1 N3 C16 139.6(3) .
O1 B1 N3 C9 94.8(4) .
N5 B1 N3 C9 -137.3(3) .
N1 B1 N3 C9 -28.3(4) .
C18 C17 N4 C16 -159.4(4) .
N5 C17 N4 C16 4.5(5) .
N3 C16 N4 C17 -6.9(5) .
C15 C16 N4 C17 155.2(4) .
N6 C24 N5 C17 154.9(3) .
C23 C24 N5 C17 -10.8(4) .
N6 C24 N5 B1 -18.0(5) .
C23 C24 N5 B1 176.3(3) .
N4 C17 N5 C24 -155.6(3) .
C18 C17 N5 C24 11.8(4) .
N4 C17 N5 B1 17.6(5) .
C18 C17 N5 B1 -175.1(3) .
O1 B1 N5 C24 -93.7(4) .
N3 B1 N5 C24 139.8(3) .
N1 B1 N5 C24 29.5(4) .
O1 B1 N5 C17 94.1(4) .
N3 B1 N5 C17 -32.4(4) .
N1 B1 N5 C17 -142.7(3) .
N5 C24 N6 C1 -3.0(5) .
C23 C24 N6 C1 158.9(4) .
N1 C1 N6 C24 6.1(5) .
C2 C1 N6 C24 -158.3(4) .
C27 C28 N7 N7 -177.8(5) 2_656
C29 C28 N7 N7 -3.0(7) 2_656
C26 C25 O1 B1 -88.9(4) .
C30 C25 O1 B1 92.7(4) .
N3 B1 O1 C25 176.6(3) .
N5 B1 O1 C25 54.3(4) .
N1 B1 O1 C25 -64.2(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.500 0.500 435 175 ' '
