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#$Date: 2019-11-03 12:19:22 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/82/4128245.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_4128245
loop_
_publ_author_name
'Chi, Xiaodong'
'Cen, Wanglai'
'Queenan, Jack A.'
'Long, Lingliang'
'Lynch, Vincent M.'
'Khashab, Niveen M.'
'Sessler, Jonathan L.'
_publ_section_title
;
 Azobenzene-Bridged Expanded "Texas-sized" Box: A
 Dual-Responsive Receptor for Aryl Dianion Encapsulation.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6468
_journal_page_last               6472
_journal_paper_doi               10.1021/jacs.9b01241
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C50 H42 N14 4+, 4 P F6 1-'
_chemical_formula_sum            'C50 H42 F24 N14 P4'
_chemical_formula_weight         1418.85
_chemical_name_systematic        'Azo-TxSB 1'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-06 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.970(5)
_cell_angle_beta                 107.494(7)
_cell_angle_gamma                110.870(5)
_cell_formula_units_Z            1
_cell_length_a                   11.3484(6)
_cell_length_b                   13.5641(6)
_cell_length_c                   16.0193(16)
_cell_measurement_reflns_used    3973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.7
_cell_measurement_theta_min      4.13
_cell_volume                     2154.1(3)
_computing_cell_refinement
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15654
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.053
_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     415
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0973P)²+1.5860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5303
_reflns_number_total             7850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01241_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4128245
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.902
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.5501(4) 0.8407(3) 0.8599(3) 0.0609(10) Uani 1 1 d . .
C2 C 0.6799(4) 0.8741(5) 0.8571(3) 0.0833(14) Uani 1 1 d . .
H2 H 0.755459 0.906733 0.910639 0.100 Uiso 1 1 calc R U
C3 C 0.6985(4) 0.8601(4) 0.7778(4) 0.0815(14) Uani 1 1 d . .
H3 H 0.787528 0.883365 0.776973 0.098 Uiso 1 1 calc R U
C4 C 0.5929(4) 0.8136(3) 0.6998(3) 0.0534(9) Uani 1 1 d . .
C5 C 0.4628(4) 0.7833(4) 0.7024(3) 0.0789(13) Uani 1 1 d . .
H5 H 0.387295 0.752659 0.648626 0.095 Uiso 1 1 calc R U
C6 C 0.4438(4) 0.7977(4) 0.7824(4) 0.0823(14) Uani 1 1 d . .
H6 H 0.355012 0.777338 0.783335 0.099 Uiso 1 1 calc R U
C7 C 0.6066(4) 0.8003(3) 0.6093(3) 0.0592(10) Uani 1 1 d . .
H7A H 0.527144 0.737822 0.568792 0.071 Uiso 1 1 calc R U
H7B H 0.607570 0.865121 0.584141 0.071 Uiso 1 1 calc R U
C8 C 0.7495(4) 0.6955(3) 0.6251(3) 0.0552(9) Uani 1 1 d . .
H8 H 0.688536 0.632882 0.635776 0.066 Uiso 1 1 calc R U
C9 C 0.9286(4) 0.8104(3) 0.6053(4) 0.0759(14) Uani 1 1 d . .
H9 H 1.014493 0.841501 0.599578 0.091 Uiso 1 1 calc R U
C10 C 0.8412(4) 0.8572(3) 0.6002(4) 0.0768(14) Uani 1 1 d . .
H10 H 0.853843 0.927849 0.590064 0.092 Uiso 1 1 calc R U
C11 C 0.9200(4) 0.6257(3) 0.6253(3) 0.0615(10) Uani 1 1 d . .
C12 C 1.0423(5) 0.6420(3) 0.6151(4) 0.0849(16) Uani 1 1 d . .
H12 H 1.097613 0.708628 0.605881 0.102 Uiso 1 1 calc R U
C13 C 1.0788(5) 0.5535(4) 0.6194(4) 0.0877(16) Uani 1 1 d . .
H13 H 1.162146 0.560046 0.613789 0.105 Uiso 1 1 calc R U
C14 C 0.9967(4) 0.4580(3) 0.6316(4) 0.0732(13) Uani 1 1 d . .
H14 H 1.020060 0.397367 0.633318 0.088 Uiso 1 1 calc R U
C15 C 0.8774(4) 0.4537(3) 0.6413(3) 0.0556(9) Uani 1 1 d . .
C16 C 0.8059(4) 0.2787(3) 0.6894(3) 0.0626(10) Uani 1 1 d . .
H16 H 0.890439 0.272840 0.710436 0.075 Uiso 1 1 calc R U
C17 C 0.5922(4) 0.2460(3) 0.6570(3) 0.0677(11) Uani 1 1 d . .
H17 H 0.500389 0.211847 0.651440 0.081 Uiso 1 1 calc R U
C18 C 0.6482(4) 0.3390(3) 0.6336(3) 0.0591(9) Uani 1 1 d . .
H18 H 0.604018 0.383190 0.608147 0.071 Uiso 1 1 calc R U
C19 C 0.6712(6) 0.1099(4) 0.7286(4) 0.0816(15) Uani 1 1 d . .
H19A H 0.753684 0.095269 0.741532 0.098 Uiso 1 1 calc R U
H19B H 0.595866 0.047820 0.684593 0.098 Uiso 1 1 calc R U
C20 C 0.6414(5) 0.1231(4) 0.8132(4) 0.0746(13) Uani 1 1 d . .
C21 C 0.7416(7) 0.1796(7) 0.8885(5) 0.119(2) Uani 1 1 d . .
H21 H 0.830603 0.210230 0.887800 0.143 Uiso 1 1 calc R U
C22 C 0.7199(6) 0.1956(6) 0.9692(4) 0.118(2) Uani 1 1 d . .
H22 H 0.793324 0.234918 1.022620 0.141 Uiso 1 1 calc R U
C23 C 0.5900(5) 0.1533(4) 0.9698(3) 0.0733(12) Uani 1 1 d . .
C24 C 0.4867(5) 0.0917(3) 0.8927(4) 0.0742(12) Uani 1 1 d . .
H24 H 0.397886 0.058721 0.893435 0.089 Uiso 1 1 calc R U
C25 C 0.5113(5) 0.0770(3) 0.8129(4) 0.0774(13) Uani 1 1 d . .
H25 H 0.439286 0.035925 0.759300 0.093 Uiso 1 1 calc R U
N1 N 0.4242(4) 0.8274(3) 0.9450(3) 0.0753(10) Uani 1 1 d . .
N2 N 0.5420(3) 0.8597(3) 0.9475(3) 0.0664(9) Uani 1 1 d . .
N3 N 0.7295(3) 0.7841(2) 0.6123(2) 0.0560(8) Uani 1 1 d . .
N4 N 0.8698(3) 0.7083(2) 0.6205(2) 0.0587(8) Uani 1 1 d . .
N5 N 0.8391(3) 0.5356(2) 0.6385(2) 0.0509(7) Uani 1 1 d . .
N6 N 0.7830(3) 0.3590(2) 0.6535(2) 0.0534(7) Uani 1 1 d . .
N7 N 0.6902(4) 0.2085(2) 0.6905(3) 0.0641(9) Uani 1 1 d . .
F1 F 0.3986(4) 0.3875(5) 0.5539(3) 0.198(3) Uani 1 1 d . .
F2 F 0.3413(3) 0.5051(3) 0.7044(2) 0.1064(11) Uani 1 1 d . .
F3 F 0.5260(3) 0.5201(2) 0.6708(2) 0.0898(8) Uani 1 1 d . .
F4 F 0.3972(3) 0.3641(3) 0.6888(4) 0.1456(19) Uani 1 1 d . .
F5 F 0.2156(3) 0.3765(3) 0.5841(4) 0.158(2) Uani 1 1 d . .
F6 F 0.3441(3) 0.5338(4) 0.5691(3) 0.1216(12) Uani 1 1 d . .
F7 F 0.2586(3) 0.94308(19) 0.4262(2) 0.0988(11) Uani 1 1 d . .
F8 F 0.2532(2) 0.8982(2) 0.6192(2) 0.0793(7) Uani 1 1 d . .
F9 F 0.3947(4) 0.9077(4) 0.5435(4) 0.1533(19) Uani 1 1 d . .
F10 F 0.1780(5) 0.7948(2) 0.4834(2) 0.1248(15) Uani 1 1 d . .
F11 F 0.1169(3) 0.9319(2) 0.5007(2) 0.0906(9) Uani 1 1 d . .
F12 F 0.3304(3) 1.0460(2) 0.5605(3) 0.1098(12) Uani 1 1 d . .
P1 P 0.37096(11) 0.44881(10) 0.62821(11) 0.0847(4) Uani 1 1 d . .
P2 P 0.25671(12) 0.91975(8) 0.52275(10) 0.0740(4) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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_3
C6 C1 C2 118.9(4) .
C6 C1 N2 125.5(3) .
C2 C1 N2 115.5(4) .
C3 C2 C1 120.2(5) .
C3 C2 H2 119.9 .
C1 C2 H2 119.9 .
C2 C3 C4 121.6(4) .
C2 C3 H3 119.2 .
C4 C3 H3 119.2 .
C3 C4 C5 118.1(4) .
C3 C4 C7 124.2(3) .
C5 C4 C7 117.5(4) .
C6 C5 C4 120.3(5) .
C6 C5 H5 119.8 .
C4 C5 H5 119.8 .
C1 C6 C5 120.8(4) .
C1 C6 H6 119.6 .
C5 C6 H6 119.6 .
N3 C7 C4 113.1(3) .
N3 C7 H7A 109.0 .
C4 C7 H7A 109.0 .
N3 C7 H7B 109.0 .
C4 C7 H7B 109.0 .
H7A C7 H7B 107.8 .
N3 C8 N4 108.8(3) .
N3 C8 H8 125.6 .
N4 C8 H8 125.6 .
C10 C9 N4 106.9(3) .
C10 C9 H9 126.6 .
N4 C9 H9 126.6 .
C9 C10 N3 107.6(3) .
C9 C10 H10 126.2 .
N3 C10 H10 126.2 .
N5 C11 C12 125.2(3) .
N5 C11 N4 113.6(3) .
C12 C11 N4 121.2(3) .
C11 C12 C13 115.5(4) .
C11 C12 H12 122.3 .
C13 C12 H12 122.3 .
C14 C13 C12 121.2(3) .
C14 C13 H13 119.4 .
C12 C13 H13 119.4 .
C13 C14 C15 117.0(3) .
C13 C14 H14 121.5 .
C15 C14 H14 121.5 .
N5 C15 C14 124.1(3) .
N5 C15 N6 113.4(3) .
C14 C15 N6 122.5(3) .
N7 C16 N6 108.0(3) .
N7 C16 H16 126.0 .
N6 C16 H16 126.0 .
C18 C17 N7 107.9(3) .
C18 C17 H17 126.1 .
N7 C17 H17 126.1 .
C17 C18 N6 107.0(3) .
C17 C18 H18 126.5 .
N6 C18 H18 126.5 .
N7 C19 C20 110.5(3) .
N7 C19 H19A 109.5 .
C20 C19 H19A 109.5 .
N7 C19 H19B 109.5 .
C20 C19 H19B 109.5 .
H19A C19 H19B 108.1 .
C21 C20 C25 120.0(5) .
C21 C20 C19 119.4(5) .
C25 C20 C19 120.6(5) .
C20 C21 C22 122.0(5) .
C20 C21 H21 119.0 .
C22 C21 H21 119.0 .
C23 C22 C21 118.9(6) .
C23 C22 H22 120.5 .
C21 C22 H22 120.5 .
C24 C23 C22 119.2(5) .
C24 C23 N1 124.9(4) 2_667
C22 C23 N1 115.7(5) 2_667
C23 C24 C25 120.5(4) .
C23 C24 H24 119.7 .
C25 C24 H24 119.7 .
C20 C25 C24 119.2(5) .
C20 C25 H25 120.4 .
C24 C25 H25 120.4 .
N2 N1 C23 114.3(4) 2_667
N1 N2 C1 111.9(4) .
C8 N3 C10 108.5(3) .
C8 N3 C7 125.3(3) .
C10 N3 C7 126.2(3) .
C8 N4 C9 108.2(3) .
C8 N4 C11 123.9(3) .
C9 N4 C11 127.7(3) .
C11 N5 C15 117.1(3) .
C16 N6 C18 108.2(3) .
C16 N6 C15 128.1(3) .
C18 N6 C15 123.5(3) .
C16 N7 C17 108.9(3) .
C16 N7 C19 125.9(4) .
C17 N7 C19 125.0(3) .
F3 P1 F1 89.24(19) .
F3 P1 F2 91.81(19) .
F1 P1 F2 177.2(3) .
F3 P1 F5 179.1(2) .
F1 P1 F5 89.9(2) .
F2 P1 F5 89.1(2) .
F3 P1 F6 92.58(19) .
F1 P1 F6 92.9(3) .
F2 P1 F6 89.60(19) .
F5 P1 F6 87.3(2) .
F3 P1 F4 87.56(18) .
F1 P1 F4 88.0(3) .
F2 P1 F4 89.5(2) .
F5 P1 F4 92.6(2) .
F6 P1 F4 179.1(2) .
F9 P2 F10 90.5(3) .
F9 P2 F11 179.4(2) .
F10 P2 F11 89.4(2) .
F9 P2 F12 91.8(2) .
F10 P2 F12 177.7(2) .
F11 P2 F12 88.33(17) .
F9 P2 F8 90.87(19) .
F10 P2 F8 89.61(15) .
F11 P2 F8 89.71(15) .
F12 P2 F8 90.90(18) .
F9 P2 F7 90.17(19) .
F10 P2 F7 91.05(16) .
F11 P2 F7 89.25(17) .
F12 P2 F7 88.39(17) .
F8 P2 F7 178.76(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.355(7) .
C1 C2 1.395(5) .
C1 N2 1.445(5) .
C2 C3 1.360(6) .
C2 H2 0.9500 .
C3 C4 1.359(7) .
C3 H3 0.9500 .
C4 C5 1.399(5) .
C4 C7 1.510(5) .
C5 C6 1.374(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N3 1.475(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N3 1.318(4) .
C8 N4 1.339(4) .
C8 H8 0.9500 .
C9 C10 1.342(5) .
C9 N4 1.382(4) .
C9 H9 0.9500 .
C10 N3 1.381(4) .
C10 H10 0.9500 .
C11 N5 1.318(4) .
C11 C12 1.387(5) .
C11 N4 1.423(4) .
C12 C13 1.402(6) .
C12 H12 0.9500 .
C13 C14 1.367(6) .
C13 H13 0.9500 .
C14 C15 1.389(4) .
C14 H14 0.9500 .
C15 N5 1.328(4) .
C15 N6 1.421(4) .
C16 N7 1.325(5) .
C16 N6 1.336(4) .
C16 H16 0.9500 .
C17 C18 1.331(5) .
C17 N7 1.367(5) .
C17 H17 0.9500 .
C18 N6 1.383(4) .
C18 H18 0.9500 .
C19 N7 1.480(5) .
C19 C20 1.506(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.328(9) .
C20 C25 1.382(6) .
C21 C22 1.403(8) .
C21 H21 0.9500 .
C22 C23 1.381(6) .
C22 H22 0.9500 .
C23 C24 1.373(7) .
C23 N1 1.440(6) 2_667
C24 C25 1.404(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
N1 N2 1.236(5) .
F1 P1 1.574(3) .
F2 P1 1.576(3) .
F3 P1 1.572(3) .
F4 P1 1.605(4) .
F5 P1 1.579(3) .
F6 P1 1.596(4) .
F7 P2 1.604(3) .
F8 P2 1.601(3) .
F9 P2 1.571(3) .
F10 P2 1.582(3) .
F11 P2 1.590(3) .
F12 P2 1.591(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7B F7 0.99 2.55 3.433(4) 148.5 2_676
C7 H7B F9 0.99 2.59 3.193(5) 119.6 .
C8 H8 F3 0.95 2.19 3.113(4) 164.1 .
C9 H9 F8 0.95 2.45 3.374(4) 164.3 1_655
C9 H9 F11 0.95 2.39 3.181(4) 140.1 1_655
C10 H10 F7 0.95 2.49 3.295(4) 142.1 2_676
C10 H10 F11 0.95 2.46 3.339(5) 153.4 2_676
C12 H12 F8 0.95 2.50 3.429(5) 166.6 1_655
C12 H12 F10 0.95 2.58 3.377(5) 141.0 1_655
C17 H17 F12 0.95 2.38 3.081(5) 130.2 1_545
C18 H18 F1 0.95 2.25 3.059(5) 142.0 .
C18 H18 F3 0.95 2.59 3.321(5) 134.5 .
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
C6 C1 C2 C3 -2.3(8) . .
N2 C1 C2 C3 -179.8(4) . .
C1 C2 C3 C4 -0.1(8) . .
C2 C3 C4 C5 2.1(7) . .
C2 C3 C4 C7 177.1(4) . .
C3 C4 C5 C6 -1.9(7) . .
C7 C4 C5 C6 -177.2(4) . .
C2 C1 C6 C5 2.5(7) . .
N2 C1 C6 C5 179.8(4) . .
C4 C5 C6 C1 -0.4(8) . .
C3 C4 C7 N3 32.1(5) . .
C5 C4 C7 N3 -152.9(4) . .
N4 C9 C10 N3 0.1(6) . .
N5 C11 C12 C13 0.3(8) . .
N4 C11 C12 C13 -178.7(5) . .
C11 C12 C13 C14 0.9(9) . .
C12 C13 C14 C15 -1.3(9) . .
C13 C14 C15 N5 0.7(8) . .
C13 C14 C15 N6 179.5(5) . .
N7 C17 C18 N6 -0.3(5) . .
N7 C19 C20 C21 -78.4(6) . .
N7 C19 C20 C25 101.6(5) . .
C25 C20 C21 C22 -0.6(10) . .
C19 C20 C21 C22 179.3(6) . .
C20 C21 C22 C23 -1.5(12) . .
C21 C22 C23 C24 3.7(10) . .
C21 C22 C23 N1 179.7(6) . 2_667
C22 C23 C24 C25 -3.8(8) . .
N1 C23 C24 C25 -179.4(4) 2_667 .
C21 C20 C25 C24 0.6(7) . .
C19 C20 C25 C24 -179.4(4) . .
C23 C24 C25 C20 1.7(7) . .
C23 N1 N2 C1 -178.6(3) 2_667 .
C6 C1 N2 N1 3.1(6) . .
C2 C1 N2 N1 -179.5(4) . .
N4 C8 N3 C10 -0.8(5) . .
N4 C8 N3 C7 177.7(4) . .
C9 C10 N3 C8 0.4(6) . .
C9 C10 N3 C7 -178.1(4) . .
C4 C7 N3 C8 72.8(5) . .
C4 C7 N3 C10 -109.0(5) . .
N3 C8 N4 C9 0.8(5) . .
N3 C8 N4 C11 -175.6(4) . .
C10 C9 N4 C8 -0.6(6) . .
C10 C9 N4 C11 175.7(5) . .
N5 C11 N4 C8 -2.7(6) . .
C12 C11 N4 C8 176.4(5) . .
N5 C11 N4 C9 -178.5(4) . .
C12 C11 N4 C9 0.6(8) . .
C12 C11 N5 C15 -0.9(7) . .
N4 C11 N5 C15 178.1(4) . .
C14 C15 N5 C11 0.4(7) . .
N6 C15 N5 C11 -178.5(4) . .
N7 C16 N6 C18 1.5(5) . .
N7 C16 N6 C15 177.9(4) . .
C17 C18 N6 C16 -0.7(5) . .
C17 C18 N6 C15 -177.4(4) . .
N5 C15 N6 C16 -154.3(4) . .
C14 C15 N6 C16 26.8(7) . .
N5 C15 N6 C18 21.6(6) . .
C14 C15 N6 C18 -157.3(4) . .
N6 C16 N7 C17 -1.7(5) . .
N6 C16 N7 C19 -176.9(4) . .
C18 C17 N7 C16 1.2(5) . .
C18 C17 N7 C19 176.5(4) . .
C20 C19 N7 C16 108.6(5) . .
C20 C19 N7 C17 -65.9(6) . .
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 -0.014 -0.015 0.000 890 212 ' '
