#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:30:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178471 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/92/4029288.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_4029288
loop_
_publ_author_name
'Fa, Shi-Xin'
'Wang, Li-Xia'
'Wang, De-Xian'
'Zhao, Liang'
'Wang, Mei-Xiang'
_publ_section_title
;
 Synthesis, Structure, and Fullerene-Complexing Property of
 Azacalix[6]aromatics.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3559
_journal_page_last               3571
_journal_paper_doi               10.1021/jo5003714
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C81 H57 N15, C60'
_chemical_formula_sum            'C141 H57 N15'
_chemical_formula_weight         1961.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   21.571(3)
_cell_length_b                   21.571(3)
_cell_length_c                   27.870(6)
_cell_measurement_reflns_used    23096
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.09
_cell_volume                     11231(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 Ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            47321
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.675
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.710
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3017
_reflns_number_gt                6473
_reflns_number_total             8571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5003714_si_011.cif
_cod_data_source_block           mx2083
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029288.cif.
;
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4029288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
N1 N 0.44101(14) 0.42075(14) 0.39394(11) 0.0439(7) Uani 1 1 d .
N2 N 0.56034(14) 0.47759(13) 0.37488(9) 0.0347(6) Uani 1 1 d .
N3 N 0.68449(13) 0.52904(12) 0.37062(9) 0.0334(6) Uani 1 1 d .
N4 N 0.80796(14) 0.58943(14) 0.37197(11) 0.0422(7) Uani 1 1 d .
N5 N 0.92636(14) 0.63410(14) 0.39333(13) 0.0516(8) Uani 1 1 d .
C1 C 0.38004(18) 0.36084(19) 0.40037(15) 0.0514(9) Uani 1 1 d .
H1 H 0.3410 0.3659 0.4112 0.062 Uiso 1 1 calc R
C2 C 0.49669(17) 0.41397(16) 0.37855(12) 0.0365(7) Uani 1 1 d .
C3 C 0.48940(15) 0.34866(16) 0.36859(11) 0.0333(7) Uani 1 1 d .
H3 H 0.5283 0.3446 0.3562 0.040 Uiso 1 1 calc R
C4 C 0.62202(16) 0.48392(16) 0.35100(11) 0.0331(7) Uani 1 1 d .
C5 C 0.61716(18) 0.44918(19) 0.30692(11) 0.0403(7) Uani 1 1 d .
H5 H 0.5722 0.4176 0.2927 0.048 Uiso 1 1 calc R
C6 C 0.67935(19) 0.4629(2) 0.28591(13) 0.0489(9) Uani 1 1 d .
H6 H 0.6776 0.4404 0.2562 0.059 Uiso 1 1 calc R
C7 C 0.7440(2) 0.50757(19) 0.30575(13) 0.0459(8) Uani 1 1 d .
H7 H 0.7873 0.5165 0.2910 0.055 Uiso 1 1 calc R
C8 C 0.74348(17) 0.54034(16) 0.34967(11) 0.0349(7) Uani 1 1 d .
C9 C 0.86525(17) 0.57852(17) 0.37740(12) 0.0393(7) Uani 1 1 d .
C10 C 0.8079(2) 0.6471(2) 0.4007(2) 0.0725(14) Uani 1 1 d .
H10A H 0.7953 0.6311 0.4340 0.109 Uiso 1 1 calc R
H10B H 0.7726 0.6585 0.3875 0.109 Uiso 1 1 calc R
H10C H 0.8555 0.6898 0.3997 0.109 Uiso 1 1 calc R
C11 C 0.57390(18) 0.53709(17) 0.40672(11) 0.0370(7) Uani 1 1 d .
H11A H 0.6109 0.5439 0.4305 0.044 Uiso 1 1 calc R
H11B H 0.5295 0.5249 0.4245 0.044 Uiso 1 1 calc R
C12 C 0.59860(16) 0.60640(16) 0.37957(12) 0.0359(7) Uani 1 1 d .
C13 C 0.5824(2) 0.6065(2) 0.33228(13) 0.0486(9) Uani 1 1 d .
H13 H 0.5570 0.5621 0.3159 0.058 Uiso 1 1 calc R
C14 C 0.6015(2) 0.6690(2) 0.30732(15) 0.0607(11) Uani 1 1 d .
H14 H 0.5904 0.6668 0.2742 0.073 Uiso 1 1 calc R
C15 C 0.6377(2) 0.7363(2) 0.33104(18) 0.0629(12) Uani 1 1 d .
C16 C 0.6598(3) 0.8028(3) 0.3055(2) 0.0870(17) Uani 1 1 d U
H16 H 0.6510 0.8037 0.2722 0.104 Uiso 1 1 calc R
C17 C 0.6952(3) 0.8660(3) 0.3331(3) 0.0986(19) Uani 1 1 d U
H17 H 0.7079 0.9100 0.3176 0.118 Uiso 1 1 calc R
C18 C 0.7128(3) 0.8689(2) 0.3812(3) 0.0804(15) Uani 1 1 d U
C19 C 0.7497(3) 0.9345(2) 0.4098(3) 0.104(2) Uani 1 1 d U
H19 H 0.7626 0.9793 0.3956 0.125 Uiso 1 1 calc R
C20 C 0.7658(4) 0.9312(3) 0.4567(3) 0.104(2) Uani 1 1 d U
H20 H 0.7955 0.9741 0.4738 0.125 Uiso 1 1 calc R
C21 C 0.7403(3) 0.8688(2) 0.4784(3) 0.0880(17) Uani 1 1 d U
H21 H 0.7460 0.8685 0.5122 0.106 Uiso 1 1 calc R
C22 C 0.7066(2) 0.8051(2) 0.4553(2) 0.0661(12) Uani 1 1 d .
C23 C 0.6830(2) 0.7388(2) 0.47922(18) 0.0648(12) Uani 1 1 d .
H23 H 0.6913 0.7385 0.5127 0.078 Uiso 1 1 calc R
C24 C 0.64950(19) 0.6768(2) 0.45532(14) 0.0476(9) Uani 1 1 d .
H24 H 0.6347 0.6337 0.4726 0.057 Uiso 1 1 calc R
C25 C 0.63481(15) 0.67209(16) 0.40485(12) 0.0358(7) Uani 1 1 d .
C26 C 0.6553(2) 0.7381(2) 0.37965(17) 0.0568(11) Uani 1 1 d .
C27 C 0.6911(2) 0.8032(2) 0.4059(2) 0.0647(13) Uani 1 1 d .
C28 C 0.59129(17) 0.30028(18) 0.43605(11) 0.0398(8) Uani 1 1 d .
C29 C 0.63076(19) 0.37292(19) 0.43675(11) 0.0418(8) Uani 1 1 d .
C30 C 0.61046(18) 0.41477(18) 0.46568(13) 0.0418(8) Uani 1 1 d .
C31 C 0.54960(19) 0.3799(2) 0.49499(14) 0.0480(9) Uani 1 1 d .
C32 C 0.50746(18) 0.3031(2) 0.49449(13) 0.0451(8) Uani 1 1 d .
C33 C 0.52799(17) 0.26334(19) 0.46590(14) 0.0461(8) Uani 1 1 d .
C34 C 0.48349(17) 0.2811(2) 0.54420(16) 0.0557(10) Uani 1 1 d .
C35 C 0.50983(19) 0.3422(2) 0.57310(15) 0.0518(9) Uani 1 1 d .
C36 C 0.5513(2) 0.40471(19) 0.54335(14) 0.0474(9) Uani 1 1 d .
C37 C 0.6132(2) 0.4631(2) 0.56028(14) 0.0510(9) Uani 1 1 d .
C38 C 0.6760(2) 0.50040(18) 0.53031(13) 0.0457(8) Uani 1 1 d .
C39 C 0.67551(19) 0.47537(17) 0.48366(13) 0.0426(8) Uani 1 1 d .
C40 C 0.7379(2) 0.52061(16) 0.56119(14) 0.0474(9) Uani 1 1 d .
C41 C 0.7153(2) 0.49883(19) 0.60939(15) 0.0539(10) Uani 1 1 d .
C42 C 0.7481(2) 0.4722(2) 0.63834(13) 0.0526(10) Uani 1 1 d .
C43 C 0.7076(2) 0.4101(2) 0.66821(13) 0.0593(11) Uani 1 1 d .
C44 C 0.6320(2) 0.3759(2) 0.66854(12) 0.0566(10) Uani 1 1 d .
C45 C 0.5973(2) 0.4029(2) 0.63871(13) 0.0580(10) Uani 1 1 d .
C46 C 0.5322(2) 0.3415(2) 0.61975(14) 0.0539(10) Uani 1 1 d .
C47 C 0.6353(2) 0.4622(2) 0.60959(14) 0.0521(9) 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'
N N 0.0061 0.0033 '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
C1 N1 C2 116.3(3) . .
C2 N2 C4 123.1(2) . .
C2 N2 C11 119.4(3) . .
C4 N2 C11 115.4(3) . .
C8 N3 C4 119.4(3) . .
C9 N4 C8 123.7(3) . .
C9 N4 C10 117.5(3) . .
C8 N4 C10 117.2(3) . .
C9 N5 C1 114.8(3) . 3_665
N1 C1 N5 128.0(3) . 2_655
N1 C1 H1 116.0 . .
N5 C1 H1 116.0 2_655 .
N1 C2 C3 121.8(3) . .
N1 C2 N2 114.4(3) . .
C3 C2 N2 123.8(3) . .
C2 C3 C9 117.7(3) . 2_655
C2 C3 H3 121.1 . .
C9 C3 H3 121.1 2_655 .
N3 C4 C5 121.8(3) . .
N3 C4 N2 115.7(3) . .
C5 C4 N2 122.2(3) . .
C6 C5 C4 117.2(3) . .
C6 C5 H5 121.4 . .
C4 C5 H5 121.4 . .
C5 C6 C7 122.2(3) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C6 C7 C8 116.5(3) . .
C6 C7 H7 121.7 . .
C8 C7 H7 121.7 . .
N3 C8 N4 116.6(3) . .
N3 C8 C7 122.8(3) . .
N4 C8 C7 120.5(3) . .
N5 C9 N4 116.7(3) . .
N5 C9 C3 121.3(3) . 3_665
N4 C9 C3 121.9(3) . 3_665
N4 C10 H10A 109.5 . .
N4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 112.3(2) . .
N2 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N2 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
C13 C12 C25 119.5(3) . .
C13 C12 C11 121.4(3) . .
C25 C12 C11 119.0(3) . .
C12 C13 C14 122.4(4) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C15 120.3(4) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C26 C15 C14 118.7(3) . .
C26 C15 C16 119.7(5) . .
C14 C15 C16 121.5(5) . .
C17 C16 C15 116.0(6) . .
C17 C16 H16 122.0 . .
C15 C16 H16 122.0 . .
C18 C17 C16 125.0(5) . .
C18 C17 H17 117.5 . .
C16 C17 H17 117.5 . .
C17 C18 C27 118.4(5) . .
C17 C18 C19 125.0(5) . .
C27 C18 C19 116.6(6) . .
C20 C19 C18 120.1(5) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 120.4(6) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 123.7(7) . .
C20 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
C21 C22 C27 119.6(5) . .
C21 C22 C23 122.6(6) . .
C27 C22 C23 117.7(4) . .
C24 C23 C22 121.1(5) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 123.3(4) . .
C23 C24 H24 118.3 . .
C25 C24 H24 118.3 . .
C12 C25 C24 123.4(3) . .
C12 C25 C26 119.2(3) . .
C24 C25 C26 117.3(3) . .
C15 C26 C27 122.1(4) . .
C15 C26 C25 119.8(4) . .
C27 C26 C25 118.1(4) . .
C22 C27 C26 122.4(4) . .
C22 C27 C18 119.0(5) . .
C26 C27 C18 118.6(5) . .
C29 C28 C33 120.0(3) . .
C29 C28 C29 119.9(3) . 2_655
C33 C28 C29 107.2(3) . 2_655
C28 C29 C30 121.5(3) . .
C28 C29 C28 120.0(3) . 3_665
C30 C29 C28 108.1(3) . 3_665
C31 C30 C29 119.3(3) . .
C31 C30 C39 120.5(3) . .
C29 C30 C39 107.5(3) . .
C30 C31 C32 119.7(3) . .
C30 C31 C36 120.1(3) . .
C32 C31 C36 108.7(3) . .
C33 C32 C31 120.1(3) . .
C33 C32 C34 120.5(3) . .
C31 C32 C34 106.3(3) . .
C32 C33 C39 120.8(3) . 2_655
C32 C33 C28 119.4(3) . .
C39 C33 C28 108.1(3) 2_655 .
C35 C34 C40 121.4(4) . 2_655
C35 C34 C32 109.0(3) . .
C40 C34 C32 118.0(3) 2_655 .
C46 C35 C34 120.6(4) . .
C46 C35 C36 119.3(4) . .
C34 C35 C36 108.6(3) . .
C37 C36 C31 119.4(4) . .
C37 C36 C35 121.2(4) . .
C31 C36 C35 107.4(3) . .
C36 C37 C38 121.3(3) . .
C36 C37 C47 118.9(4) . .
C38 C37 C47 109.3(3) . .
C39 C38 C37 119.7(3) . .
C39 C38 C40 119.3(3) . .
C37 C38 C40 106.8(3) . .
C38 C39 C33 120.7(3) . 3_665
C38 C39 C30 119.0(3) . .
C33 C39 C30 109.2(3) 3_665 .
C34 C40 C41 117.7(4) 3_665 .
C34 C40 C38 120.6(3) 3_665 .
C41 C40 C38 110.3(3) . .
C42 C41 C40 121.9(4) . .
C42 C41 C47 118.4(4) . .
C40 C41 C47 106.9(3) . .
C41 C42 C43 121.8(4) . .
C41 C42 C46 119.2(4) . 3_665
C43 C42 C46 107.0(4) . 3_665
C44 C43 C42 119.6(4) . .
C44 C43 C44 120.6(4) . 3_665
C42 C43 C44 108.4(4) . 3_665
C43 C44 C45 119.2(4) . .
C43 C44 C43 119.4(4) . 2_655
C45 C44 C43 108.6(4) . 2_655
C47 C45 C44 122.0(4) . .
C47 C45 C46 118.7(4) . .
C44 C45 C46 107.7(4) . .
C35 C46 C45 120.6(4) . .
C35 C46 C42 119.0(3) . 2_655
C45 C46 C42 108.3(4) . 2_655
C45 C47 C37 121.2(3) . .
C45 C47 C41 119.0(4) . .
C37 C47 C41 106.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.316(4) .
N1 C2 1.350(4) .
N2 C2 1.376(4) .
N2 C4 1.432(4) .
N2 C11 1.465(4) .
N3 C8 1.308(4) .
N3 C4 1.323(4) .
N4 C9 1.377(4) .
N4 C8 1.403(4) .
N4 C10 1.480(5) .
N5 C9 1.339(4) .
N5 C1 1.367(4) 3_665
C1 N5 1.367(4) 2_655
C1 H1 0.9500 .
C2 C3 1.366(4) .
C3 C9 1.426(4) 2_655
C3 H3 0.9500 .
C4 C5 1.415(4) .
C5 C6 1.354(5) .
C5 H5 0.9500 .
C6 C7 1.354(5) .
C6 H6 0.9500 .
C7 C8 1.416(5) .
C7 H7 0.9500 .
C9 C3 1.426(4) 3_665
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.515(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.364(5) .
C12 C25 1.417(4) .
C13 C14 1.383(5) .
C13 H13 0.9500 .
C14 C15 1.423(6) .
C14 H14 0.9500 .
C15 C26 1.402(7) .
C15 C16 1.451(6) .
C16 C17 1.413(9) .
C16 H16 0.9500 .
C17 C18 1.385(9) .
C17 H17 0.9500 .
C18 C27 1.427(6) .
C18 C19 1.464(9) .
C19 C20 1.364(9) .
C19 H19 0.9500 .
C20 C21 1.320(8) .
C20 H20 0.9500 .
C21 C22 1.353(6) .
C21 H21 0.9500 .
C22 C27 1.413(7) .
C22 C23 1.423(7) .
C23 C24 1.337(5) .
C23 H23 0.9500 .
C24 C25 1.434(5) .
C24 H24 0.9500 .
C25 C26 1.445(5) .
C26 C27 1.420(6) .
C28 C29 1.359(5) .
C28 C33 1.450(5) .
C28 C29 1.463(5) 2_655
C29 C30 1.432(5) .
C29 C28 1.463(5) 3_665
C30 C31 1.403(5) .
C30 C39 1.447(5) .
C31 C32 1.437(5) .
C31 C36 1.444(5) .
C32 C33 1.395(5) .
C32 C34 1.472(5) .
C33 C39 1.418(5) 2_655
C34 C35 1.400(6) .
C34 C40 1.415(6) 2_655
C35 C46 1.389(6) .
C35 C36 1.450(5) .
C36 C37 1.382(5) .
C37 C38 1.445(5) .
C37 C47 1.458(5) .
C38 C39 1.406(5) .
C38 C40 1.460(5) .
C39 C33 1.418(5) 3_665
C40 C34 1.415(6) 3_665
C40 C41 1.426(5) .
C41 C42 1.374(6) .
C41 C47 1.496(6) .
C42 C43 1.442(6) .
C42 C46 1.465(6) 3_665
C43 C44 1.413(6) .
C43 C44 1.467(6) 3_665
C44 C45 1.424(6) .
C44 C43 1.467(6) 2_655
C45 C47 1.385(6) .
C45 C46 1.465(6) .
C46 C42 1.465(6) 2_655
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_4
C2 N1 C1 N5 -0.1(6) . 2_655
C1 N1 C2 C3 2.3(5) . .
C1 N1 C2 N2 -176.5(3) . .
C4 N2 C2 N1 -167.9(3) . .
C11 N2 C2 N1 29.3(4) . .
C4 N2 C2 C3 13.3(5) . .
C11 N2 C2 C3 -149.5(3) . .
N1 C2 C3 C9 -3.3(5) . 2_655
N2 C2 C3 C9 175.4(3) . 2_655
C8 N3 C4 C5 -2.2(4) . .
C8 N3 C4 N2 -176.8(2) . .
C2 N2 C4 N3 -143.5(3) . .
C11 N2 C4 N3 19.9(4) . .
C2 N2 C4 C5 41.9(4) . .
C11 N2 C4 C5 -154.7(3) . .
N3 C4 C5 C6 1.3(5) . .
N2 C4 C5 C6 175.5(3) . .
C4 C5 C6 C7 0.2(5) . .
C5 C6 C7 C8 -0.8(5) . .
C4 N3 C8 N4 179.3(3) . .
C4 N3 C8 C7 1.6(4) . .
C9 N4 C8 N3 136.9(3) . .
C10 N4 C8 N3 -28.4(4) . .
C9 N4 C8 C7 -45.4(4) . .
C10 N4 C8 C7 149.3(4) . .
C6 C7 C8 N3 -0.1(5) . .
C6 C7 C8 N4 -177.7(3) . .
C1 N5 C9 N4 177.0(3) 3_665 .
C1 N5 C9 C3 -0.3(5) 3_665 3_665
C8 N4 C9 N5 171.0(3) . .
C10 N4 C9 N5 -23.7(5) . .
C8 N4 C9 C3 -11.7(5) . 3_665
C10 N4 C9 C3 153.6(4) . 3_665
C2 N2 C11 C12 -130.0(3) . .
C4 N2 C11 C12 65.9(3) . .
N2 C11 C12 C13 24.2(4) . .
N2 C11 C12 C25 -160.4(3) . .
C25 C12 C13 C14 1.6(5) . .
C11 C12 C13 C14 177.0(3) . .
C12 C13 C14 C15 -1.8(6) . .
C13 C14 C15 C26 1.8(6) . .
C13 C14 C15 C16 178.6(4) . .
C26 C15 C16 C17 -3.4(6) . .
C14 C15 C16 C17 179.9(4) . .
C15 C16 C17 C18 3.3(8) . .
C16 C17 C18 C27 -3.0(8) . .
C16 C17 C18 C19 179.7(5) . .
C17 C18 C19 C20 -178.6(6) . .
C27 C18 C19 C20 4.1(8) . .
C18 C19 C20 C21 -8.7(9) . .
C19 C20 C21 C22 10.0(9) . .
C20 C21 C22 C27 -6.1(8) . .
C20 C21 C22 C23 176.5(5) . .
C21 C22 C23 C24 179.6(4) . .
C27 C22 C23 C24 2.3(6) . .
C22 C23 C24 C25 0.0(6) . .
C13 C12 C25 C24 175.4(3) . .
C11 C12 C25 C24 -0.1(4) . .
C13 C12 C25 C26 -1.5(4) . .
C11 C12 C25 C26 -176.9(3) . .
C23 C24 C25 C12 -179.3(3) . .
C23 C24 C25 C26 -2.4(5) . .
C14 C15 C26 C27 -179.6(3) . .
C16 C15 C26 C27 3.6(6) . .
C14 C15 C26 C25 -1.7(5) . .
C16 C15 C26 C25 -178.5(3) . .
C12 C25 C26 C15 1.5(5) . .
C24 C25 C26 C15 -175.5(3) . .
C12 C25 C26 C27 179.5(3) . .
C24 C25 C26 C27 2.5(4) . .
C21 C22 C27 C26 -179.5(4) . .
C23 C22 C27 C26 -2.1(6) . .
C21 C22 C27 C18 1.3(6) . .
C23 C22 C27 C18 178.8(4) . .
C15 C26 C27 C22 177.6(4) . .
C25 C26 C27 C22 -0.3(5) . .
C15 C26 C27 C18 -3.2(6) . .
C25 C26 C27 C18 178.8(3) . .
C17 C18 C27 C22 -178.0(4) . .
C19 C18 C27 C22 -0.5(6) . .
C17 C18 C27 C26 2.8(6) . .
C19 C18 C27 C26 -179.7(4) . .
C33 C28 C29 C30 -1.5(5) . .
C29 C28 C29 C30 -138.0(3) 2_655 .
C33 C28 C29 C28 139.2(3) . 3_665
C29 C28 C29 C28 2.7(6) 2_655 3_665
C28 C29 C30 C31 1.8(5) . .
C28 C29 C30 C31 -143.0(3) 3_665 .
C28 C29 C30 C39 143.7(3) . .
C28 C29 C30 C39 -1.1(3) 3_665 .
C29 C30 C31 C32 -1.8(5) . .
C39 C30 C31 C32 -138.7(3) . .
C29 C30 C31 C36 137.3(3) . .
C39 C30 C31 C36 0.5(5) . .
C30 C31 C32 C33 1.6(5) . .
C36 C31 C32 C33 -141.7(3) . .
C30 C31 C32 C34 142.9(3) . .
C36 C31 C32 C34 -0.4(4) . .
C31 C32 C33 C39 137.4(3) . 2_655
C34 C32 C33 C39 1.5(5) . 2_655
C31 C32 C33 C28 -1.2(5) . .
C34 C32 C33 C28 -137.1(3) . .
C29 C28 C33 C32 1.2(5) . .
C29 C28 C33 C32 142.6(3) 2_655 .
C29 C28 C33 C39 -142.2(3) . 2_655
C29 C28 C33 C39 -0.8(4) 2_655 2_655
C33 C32 C34 C35 141.5(3) . .
C31 C32 C34 C35 0.4(4) . .
C33 C32 C34 C40 -2.4(5) . 2_655
C31 C32 C34 C40 -143.6(3) . 2_655
C40 C34 C35 C46 -0.6(5) 2_655 .
C32 C34 C35 C46 -143.1(3) . .
C40 C34 C35 C36 142.2(3) 2_655 .
C32 C34 C35 C36 -0.2(4) . .
C30 C31 C36 C37 0.3(5) . .
C32 C31 C36 C37 143.4(3) . .
C30 C31 C36 C35 -142.9(3) . .
C32 C31 C36 C35 0.2(4) . .
C46 C35 C36 C37 1.1(5) . .
C34 C35 C36 C37 -142.4(3) . .
C46 C35 C36 C31 143.5(3) . .
C34 C35 C36 C31 0.0(4) . .
C31 C36 C37 C38 0.8(5) . .
C35 C36 C37 C38 138.8(3) . .
C31 C36 C37 C47 -140.1(3) . .
C35 C36 C37 C47 -2.1(5) . .
C36 C37 C38 C39 -2.6(5) . .
C47 C37 C38 C39 141.6(3) . .
C36 C37 C38 C40 -142.2(3) . .
C47 C37 C38 C40 2.0(4) . .
C37 C38 C39 C33 -136.7(3) . 3_665
C40 C38 C39 C33 -2.2(5) . 3_665
C37 C38 C39 C30 3.3(5) . .
C40 C38 C39 C30 137.9(3) . .
C31 C30 C39 C38 -2.3(4) . .
C29 C30 C39 C38 -143.6(3) . .
C31 C30 C39 C33 141.9(3) . 3_665
C29 C30 C39 C33 0.7(4) . 3_665
C39 C38 C40 C34 1.2(5) . 3_665
C37 C38 C40 C34 141.0(3) . 3_665
C39 C38 C40 C41 -141.4(3) . .
C37 C38 C40 C41 -1.7(4) . .
C34 C40 C41 C42 -2.3(5) 3_665 .
C38 C40 C41 C42 141.5(3) . .
C34 C40 C41 C47 -143.1(3) 3_665 .
C38 C40 C41 C47 0.7(4) . .
C40 C41 C42 C43 -136.1(4) . .
C47 C41 C42 C43 0.5(5) . .
C40 C41 C42 C46 1.8(5) . 3_665
C47 C41 C42 C46 138.4(3) . 3_665
C41 C42 C43 C44 -0.9(5) . .
C46 C42 C43 C44 -143.2(3) 3_665 .
C41 C42 C43 C44 142.8(4) . 3_665
C46 C42 C43 C44 0.6(4) 3_665 3_665
C42 C43 C44 C45 0.9(5) . .
C44 C43 C44 C45 -138.4(3) 3_665 .
C42 C43 C44 C43 138.0(3) . 2_655
C44 C43 C44 C43 -1.2(7) 3_665 2_655
C43 C44 C45 C47 -0.6(5) . .
C43 C44 C45 C47 -141.8(4) 2_655 .
C43 C44 C45 C46 142.1(3) . .
C43 C44 C45 C46 0.8(4) 2_655 .
C34 C35 C46 C45 138.3(4) . .
C36 C35 C46 C45 -0.7(5) . .
C34 C35 C46 C42 0.1(5) . 2_655
C36 C35 C46 C42 -139.0(3) . 2_655
C47 C45 C46 C35 1.4(5) . .
C44 C45 C46 C35 -142.6(3) . .
C47 C45 C46 C42 143.6(3) . 2_655
C44 C45 C46 C42 -0.4(4) . 2_655
C44 C45 C47 C37 136.3(4) . .
C46 C45 C47 C37 -2.4(5) . .
C44 C45 C47 C41 0.2(5) . .
C46 C45 C47 C41 -138.6(3) . .
C36 C37 C47 C45 2.8(5) . .
C38 C37 C47 C45 -142.3(3) . .
C36 C37 C47 C41 143.5(3) . .
C38 C37 C47 C41 -1.6(4) . .
C42 C41 C47 C45 -0.1(5) . .
C40 C41 C47 C45 142.3(3) . .
C42 C41 C47 C37 -141.9(3) . .
C40 C41 C47 C37 0.6(4) . .
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 0.000 0.000 -0.001 3049 1241 ' '
2 0.333 0.667 0.448 24 1 ' '
3 0.333 0.667 0.948 24 1 ' '
4 0.333 0.667 0.163 11 1 ' '
5 0.333 0.667 0.663 11 1 ' '
6 0.667 0.333 0.052 24 1 ' '
7 0.667 0.333 0.552 24 1 ' '
8 0.667 0.333 0.337 11 1 ' '
9 0.667 0.333 0.837 11 1 ' '
