#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179031 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/29/4122971.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_4122971
loop_
_publ_author_name
'Chen, Kai'
'Kang, Yan-Shang'
'Zhao, Yue'
'Yang, Ji-Min'
'Lu, Yi'
'Sun, Wei-Yin'
_publ_section_title
;
 Cucurbit[6]uril-Based Supramolecular Assemblies: Possible Application in
 Radioactive Cesium Cation Capture.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141119145920008
_journal_paper_doi               10.1021/ja5098836
_journal_year                    2014
_chemical_formula_sum            'C180 H180 N90 O54'
_chemical_formula_weight         4467.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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            2
_cell_length_a                   23.6641(18)
_cell_length_b                   23.6641(18)
_cell_length_c                   31.780(2)
_cell_measurement_temperature    293(2)
_cell_volume                     15412.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            70459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4643
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         9246
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.2055
_refine_ls_R_factor_gt           0.1159
_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)+(0.0200P)²+36.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                3698
_reflns_number_total             9246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5098836_si_002.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        15411.9(3)
_cod_original_sg_symbol_H-M      'P6(3)/m '
_cod_database_code               4122971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
C1 C 0.7898(8) -0.0288(7) 0.7500 0.098(4) Uani 1 2 d S
C2 C 0.6816(5) -0.0888(4) 0.7257(2) 0.092(2) Uani 1 1 d .
H2 H 0.6637 -0.1331 0.7146 0.111 Uiso 1 1 calc R
C3 C 0.6143(7) -0.0530(5) 0.7500 0.096 Uani 1 2 d S
C4 C 0.6202(4) -0.0586(4) 0.6734(2) 0.096 Uani 1 1 d .
H4A H 0.6082 -0.0989 0.6585 0.115 Uiso 1 1 calc R
H4B H 0.5817 -0.0543 0.6754 0.115 Uiso 1 1 calc R
C5 C 0.7765(5) -0.0467(4) 0.6735(2) 0.110(3) Uani 1 1 d .
H5A H 0.7507 -0.0891 0.6604 0.132 Uiso 1 1 calc R
H5B H 0.8210 -0.0380 0.6758 0.132 Uiso 1 1 calc R
C6 C 0.8298(5) 0.0526(5) 0.6307(2) 0.090 Uani 1 1 d .
C7 C 0.7182(4) -0.0075(4) 0.6239(2) 0.088 Uani 1 1 d .
H7 H 0.6996 -0.0479 0.6075 0.105 Uiso 1 1 calc R
C8 C 0.7423(4) 0.0513(4) 0.5956(2) 0.086 Uani 1 1 d .
H8 H 0.7293 0.0390 0.5662 0.104 Uiso 1 1 calc R
C9 C 0.6660(4) 0.0506(4) 0.6419(2) 0.082(2) Uani 1 1 d .
C10 C 0.7125(4) 0.1396(4) 0.5918(2) 0.093 Uani 1 1 d .
H10A H 0.7054 0.1289 0.5621 0.112 Uiso 1 1 calc R
H10B H 0.6757 0.1430 0.6021 0.112 Uiso 1 1 calc R
C11 C 0.8582(4) 0.1331(4) 0.5731(3) 0.112 Uani 1 1 d .
H11A H 0.8995 0.1341 0.5753 0.135 Uiso 1 1 calc R
H11B H 0.8429 0.1214 0.5443 0.135 Uiso 1 1 calc R
C12 C 0.9262(6) 0.2444(5) 0.5998(3) 0.104(3) Uani 1 1 d .
C13 C 0.8272(4) 0.2223(4) 0.5699(2) 0.092 Uani 1 1 d .
H13 H 0.8147 0.2132 0.5402 0.110 Uiso 1 1 calc R
C14 C 0.8685(4) 0.2954(4) 0.5774(2) 0.092(2) Uani 1 1 d .
H14 H 0.8811 0.3197 0.5509 0.110 Uiso 1 1 calc R
C15 C 0.7688(4) 0.2557(4) 0.6125(2) 0.079(2) Uani 1 1 d .
C16 C 0.8386(4) 0.3741(4) 0.6117(2) 0.088 Uani 1 1 d .
H16A H 0.7975 0.3731 0.6156 0.106 Uiso 1 1 calc R
H16B H 0.8604 0.4020 0.5877 0.106 Uiso 1 1 calc R
C17 C 0.9831(4) 0.3650(4) 0.6097(3) 0.108 Uani 1 1 d .
H17A H 1.0203 0.3586 0.6123 0.129 Uiso 1 1 calc R
H17B H 0.9915 0.3947 0.5864 0.129 Uiso 1 1 calc R
C18 C 1.0086(4) 0.3958(4) 0.6829(3) 0.101(3) Uani 1 1 d .
C19 C 0.9479(3) 0.4363(4) 0.6486(2) 0.088 Uani 1 1 d .
H19 H 0.9663 0.4700 0.6269 0.106 Uiso 1 1 calc R
C20 C 0.9661(3) 0.4664(4) 0.6936(2) 0.084 Uani 1 1 d .
H20 H 0.9935 0.5140 0.6930 0.101 Uiso 1 1 calc R
C21 C 0.8531(4) 0.4110(3) 0.6844(2) 0.072 Uani 1 1 d .
C22 C 0.8972(5) 0.4752(5) 0.7500 0.078 Uani 1 2 d S
H22A H 0.8551 0.4729 0.7500 0.094 Uiso 1 2 calc SR
H22B H 0.9306 0.5209 0.7500 0.094 Uiso 1 2 calc SR
C23 C 1.0379(6) 0.4587(6) 0.7500 0.110 Uani 1 2 d SU
H23A H 1.0718 0.4470 0.7500 0.131 Uiso 1 2 calc SR
H23B H 1.0592 0.5060 0.7500 0.131 Uiso 1 2 calc SR
C24 C 0.8362(3) 0.9781(3) 0.5301(2) 0.078(2) Uani 1 1 d .
H24 H 0.8635 1.0167 0.5160 0.094 Uiso 1 1 calc R
C25 C 0.8615(3) 0.9490(3) 0.5553(2) 0.067 Uani 1 1 d .
C26 C 0.9325(3) 0.9759(3) 0.55811(19) 0.063 Uani 1 1 d .
C28 C 0.7657(4) 0.9471(5) 0.5261(2) 0.107 Uani 1 1 d .
H28 H 0.7476 0.9661 0.5093 0.128 Uiso 1 1 calc R
C29 C 0.7278(4) 0.8929(6) 0.5458(3) 0.128 Uani 1 1 d D
C30 C 0.7517(4) 0.8649(5) 0.5685(3) 0.117 Uani 1 1 d .
H30 H 0.7231 0.8250 0.5809 0.140 Uiso 1 1 calc R
C31 C 0.8186(4) 0.8916(4) 0.5754(2) 0.092(2) Uani 1 1 d .
H31 H 0.8339 0.8710 0.5932 0.110 Uiso 1 1 calc R
C33 C 0.9755(3) 1.0424(3) 0.55883(18) 0.0680(18) Uani 1 1 d .
H33 H 0.9593 1.0710 0.5598 0.082 Uiso 1 1 calc R
C34 C 0.6539(5) 0.8610(9) 0.5401(4) 0.178 Uani 1 1 d D
N1 N 0.7513(4) -0.0484(4) 0.7153(2) 0.098(2) Uani 1 1 d .
N2 N 0.7752(3) 0.0028(3) 0.64710(19) 0.096(2) Uani 1 1 d .
N3 N 0.6415(3) -0.0628(3) 0.71543(19) 0.090 Uani 1 1 d .
N4 N 0.6689(3) -0.0050(3) 0.64956(18) 0.0861(18) Uani 1 1 d .
N5 N 0.7135(3) 0.0871(3) 0.61337(18) 0.079 Uani 1 1 d .
N6 N 0.8117(3) 0.0831(3) 0.60092(18) 0.089 Uani 1 1 d .
N7 N 0.8687(4) 0.1974(4) 0.5816(2) 0.099(2) Uani 1 1 d .
N8 N 0.7702(3) 0.2018(3) 0.59622(18) 0.085 Uani 1 1 d .
N9 N 0.9255(3) 0.3029(4) 0.6003(2) 0.100(2) Uani 1 1 d .
N10 N 0.8252(3) 0.3096(3) 0.60208(18) 0.084 Uani 1 1 d .
N11 N 0.9767(3) 0.3938(3) 0.6472(2) 0.097 Uani 1 1 d .
N12 N 0.8780(3) 0.4023(3) 0.64818(18) 0.081 Uani 1 1 d .
N13 N 1.0001(3) 0.4343(3) 0.7113(2) 0.092 Uani 1 1 d .
N14 N 0.9032(3) 0.4452(3) 0.71169(17) 0.0770(16) Uani 1 1 d .
N15 N 0.6667 0.3333 0.6532(3) 0.070(3) Uani 1 3 d S
H15D H 0.7061 0.3509 0.6656 0.00(3) Uiso 0.33 1 d PR
H15A H 0.6361 0.3254 0.6727 0.00(3) Uiso 0.33 1 d PR
H15B H 0.6670 0.3614 0.6339 0.00(3) Uiso 0.33 1 d PR
H15C H 0.6576 0.2957 0.6404 0.00(3) Uiso 0.33 1 d PR
N16 N 0.6667 0.3333 0.5629(4) 0.188(7) Uani 1 3 d S
H16F H 0.6811 0.3133 0.5803 0.282 Uiso 0.33 1 d PR
H16C H 0.6327 0.3344 0.5748 0.282 Uiso 0.33 1 d PR
H16D H 0.6990 0.3744 0.5579 0.282 Uiso 0.33 1 d PR
H16E H 0.6538 0.3112 0.5384 0.282 Uiso 0.33 1 d PR
N17 N 0.0000 1.0000 0.6683(5) 0.234(7) Uani 1 3 d SU
H17F H 0.0431 1.0151 0.6661 0.351 Uiso 0.33 1 d PR
H17C H -0.0082 1.0147 0.6923 0.351 Uiso 0.33 1 d PR
H17D H -0.0134 1.0141 0.6462 0.351 Uiso 0.33 1 d PR
H17E H -0.0215 0.9561 0.6685 0.351 Uiso 0.33 1 d PR
O1 O 0.8491(5) 0.0026(5) 0.7500 0.118(3) Uani 1 2 d S
O2 O 0.8859(3) 0.0687(3) 0.63918(17) 0.118 Uani 1 1 d .
O3 O 0.9714(3) 0.2380(3) 0.6117(2) 0.136(2) Uani 1 1 d .
O4 O 1.0402(3) 0.3692(3) 0.6887(2) 0.126(2) Uani 1 1 d .
O5 O 0.7957(2) 0.3908(2) 0.69260(14) 0.0812(14) Uani 1 1 d .
O6 O 0.7251(3) 0.2536(2) 0.63216(17) 0.0969(17) Uani 1 1 d .
O7 O 0.6287(3) 0.0645(3) 0.65803(17) 0.1009(17) Uani 1 1 d .
O8 O 0.5737(4) -0.0344(4) 0.7500 0.100(2) Uani 1 2 d S
O9 O 0.6193(7) 0.8115(7) 0.5530(4) 0.316(8) Uani 1 1 d .
O10 O 0.6377(5) 0.9026(4) 0.5214(3) 0.203(3) Uani 1 1 d U
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'
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
_geom_angle_site_symmetry_3
O1 C1 N1 125.6(7) . .
O1 C1 N1 125.6(7) . 10_557
N1 C1 N1 108.8(13) . 10_557
N3 C2 N1 116.6(7) . .
N3 C2 C2 103.4(4) . 10_557
N1 C2 C2 102.9(4) . 10_557
N3 C2 H2 111.1 . .
N1 C2 H2 111.1 . .
C2 C2 H2 111.1 10_557 .
O8 C3 N3 125.5(6) . 10_557
O8 C3 N3 125.5(6) . .
N3 C3 N3 108.8(12) 10_557 .
N4 C4 N3 113.3(7) . .
N4 C4 H4A 108.9 . .
N3 C4 H4A 108.9 . .
N4 C4 H4B 108.9 . .
N3 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
N1 C5 N2 112.2(6) . .
N1 C5 H5A 109.2 . .
N2 C5 H5A 109.2 . .
N1 C5 H5B 109.2 . .
N2 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O2 C6 N2 127.6(8) . .
O2 C6 N6 124.3(9) . .
N2 C6 N6 108.1(8) . .
N2 C7 N4 114.0(6) . .
N2 C7 C8 105.0(7) . .
N4 C7 C8 103.9(6) . .
N2 C7 H7 111.2 . .
N4 C7 H7 111.2 . .
C8 C7 H7 111.2 . .
N6 C8 N5 113.4(6) . .
N6 C8 C7 102.7(6) . .
N5 C8 C7 103.7(6) . .
N6 C8 H8 112.1 . .
N5 C8 H8 112.1 . .
C7 C8 H8 112.1 . .
O7 C9 N5 126.7(8) . .
O7 C9 N4 125.7(8) . .
N5 C9 N4 107.6(7) . .
N8 C10 N5 115.3(6) . .
N8 C10 H10A 108.4 . .
N5 C10 H10A 108.4 . .
N8 C10 H10B 108.4 . .
N5 C10 H10B 108.4 . .
H10A C10 H10B 107.5 . .
N7 C11 N6 114.1(6) . .
N7 C11 H11A 108.7 . .
N6 C11 H11A 108.7 . .
N7 C11 H11B 108.7 . .
N6 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
O3 C12 N7 127.1(10) . .
O3 C12 N9 124.7(11) . .
N7 C12 N9 108.1(8) . .
N7 C13 N8 115.4(6) . .
N7 C13 C14 104.2(7) . .
N8 C13 C14 104.5(6) . .
N7 C13 H13 110.8 . .
N8 C13 H13 110.8 . .
C14 C13 H13 110.8 . .
N10 C14 N9 114.6(6) . .
N10 C14 C13 102.8(6) . .
N9 C14 C13 104.3(6) . .
N10 C14 H14 111.5 . .
N9 C14 H14 111.5 . .
C13 C14 H14 111.5 . .
O6 C15 N10 126.7(7) . .
O6 C15 N8 125.1(8) . .
N10 C15 N8 108.2(6) . .
N10 C16 N12 114.8(6) . .
N10 C16 H16A 108.6 . .
N12 C16 H16A 108.6 . .
N10 C16 H16B 108.6 . .
N12 C16 H16B 108.6 . .
H16A C16 H16B 107.5 . .
N11 C17 N9 112.9(7) . .
N11 C17 H17A 109.0 . .
N9 C17 H17A 109.0 . .
N11 C17 H17B 109.0 . .
N9 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
O4 C18 N11 126.0(9) . .
O4 C18 N13 125.7(9) . .
N11 C18 N13 108.3(7) . .
N12 C19 N11 114.6(6) . .
N12 C19 C20 104.1(5) . .
N11 C19 C20 103.1(6) . .
N12 C19 H19 111.5 . .
N11 C19 H19 111.5 . .
C20 C19 H19 111.5 . .
N14 C20 N13 114.1(6) . .
N14 C20 C19 102.0(6) . .
N13 C20 C19 102.3(6) . .
N14 C20 H20 112.5 . .
N13 C20 H20 112.5 . .
C19 C20 H20 112.5 . .
O5 C21 N12 127.3(7) . .
O5 C21 N14 124.3(7) . .
N12 C21 N14 108.4(7) . .
N14 C22 N14 114.1(8) . 10_557
N14 C22 H22A 108.7 . .
N14 C22 H22A 108.7 10_557 .
N14 C22 H22B 108.7 . .
N14 C22 H22B 108.7 10_557 .
H22A C22 H22B 107.6 . .
N13 C23 N13 114.9(10) 10_557 .
N13 C23 H23A 108.6 10_557 .
N13 C23 H23A 108.6 . .
N13 C23 H23B 108.6 10_557 .
N13 C23 H23B 108.6 . .
H23A C23 H23B 107.5 . .
C25 C24 C28 118.5(7) . .
C25 C24 H24 120.8 . .
C28 C24 H24 120.8 . .
C24 C25 C31 118.2(7) . .
C24 C25 C26 120.5(7) . .
C31 C25 C26 121.1(7) . .
C33 C26 C33 118.9(8) . 2_765
C33 C26 C25 121.7(7) . .
C33 C26 C25 119.4(7) 2_765 .
C29 C28 C24 120.4(8) . .
C29 C28 H28 119.8 . .
C24 C28 H28 119.8 . .
C30 C29 C28 121.0(8) . .
C30 C29 C34 120.0(12) . .
C28 C29 C34 119.0(12) . .
C29 C30 C31 123.1(10) . .
C29 C30 H30 118.5 . .
C31 C30 H30 118.5 . .
C25 C31 C30 118.8(8) . .
C25 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C26 C33 C26 121.1(7) . 3_675
C26 C33 H33 119.5 . .
C26 C33 H33 119.5 3_675 .
O9 C34 O10 126.5(13) . .
O9 C34 C29 122.2(16) . .
O10 C34 C29 111.1(12) . .
C1 N1 C5 122.6(8) . .
C1 N1 C2 112.5(9) . .
C5 N1 C2 122.4(7) . .
C6 N2 C7 110.9(7) . .
C6 N2 C5 122.2(7) . .
C7 N2 C5 123.5(7) . .
C3 N3 C2 111.8(8) . .
C3 N3 C4 121.8(7) . .
C2 N3 C4 125.3(6) . .
C9 N4 C4 122.6(7) . .
C9 N4 C7 111.5(7) . .
C4 N4 C7 124.8(6) . .
C9 N5 C10 120.2(6) . .
C9 N5 C8 111.8(6) . .
C10 N5 C8 122.7(6) . .
C6 N6 C8 112.3(7) . .
C6 N6 C11 122.6(8) . .
C8 N6 C11 124.1(7) . .
C12 N7 C13 112.3(7) . .
C12 N7 C11 120.8(8) . .
C13 N7 C11 126.7(8) . .
C15 N8 C10 122.3(6) . .
C15 N8 C13 110.6(7) . .
C10 N8 C13 122.5(6) . .
C12 N9 C17 122.6(8) . .
C12 N9 C14 109.9(8) . .
C17 N9 C14 124.6(7) . .
C15 N10 C16 123.1(6) . .
C15 N10 C14 113.0(6) . .
C16 N10 C14 123.8(7) . .
C18 N11 C17 122.2(7) . .
C18 N11 C19 112.9(7) . .
C17 N11 C19 123.6(7) . .
C21 N12 C16 121.9(6) . .
C21 N12 C19 112.0(6) . .
C16 N12 C19 124.8(6) . .
C18 N13 C23 123.7(8) . .
C18 N13 C20 113.2(7) . .
C23 N13 C20 120.4(8) . .
C21 N14 C20 113.3(6) . .
C21 N14 C22 123.8(6) . .
C20 N14 C22 120.3(7) . .
H15D N15 H15A 109.5 . .
H15D N15 H15B 109.5 . .
H15A N15 H15B 109.5 . .
H15D N15 H15C 109.5 . .
H15A N15 H15C 109.5 . .
H15B N15 H15C 109.5 . .
H16F N16 H16C 109.4 . .
H16F N16 H16D 109.5 . .
H16C N16 H16D 109.5 . .
H16F N16 H16E 109.5 . .
H16C N16 H16E 109.5 . .
H16D N16 H16E 109.5 . .
H17F N17 H17C 109.5 . .
H17F N17 H17D 109.5 . .
H17C N17 H17D 109.5 . .
H17F N17 H17E 109.5 . .
H17C N17 H17E 109.5 . .
H17D N17 H17E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.216(14) .
C1 N1 1.356(10) .
C1 N1 1.356(10) 10_557
C2 N3 1.404(9) .
C2 N1 1.472(10) .
C2 C2 1.546(13) 10_557
C2 H2 0.9800 .
C3 O8 1.240(13) .
C3 N3 1.351(9) 10_557
C3 N3 1.351(9) .
C4 N4 1.431(9) .
C4 N3 1.448(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.447(9) .
C5 N2 1.455(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O2 1.216(9) .
C6 N2 1.343(10) .
C6 N6 1.383(9) .
C7 N2 1.447(9) .
C7 N4 1.449(8) .
C7 C8 1.508(9) .
C7 H7 0.9800 .
C8 N6 1.434(8) .
C8 N5 1.443(8) .
C8 H8 0.9800 .
C9 O7 1.198(8) .
C9 N5 1.364(9) .
C9 N4 1.375(9) .
C10 N8 1.428(8) .
C10 N5 1.428(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N7 1.438(9) .
C11 N6 1.445(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O3 1.213(10) .
C12 N7 1.382(11) .
C12 N9 1.392(10) .
C13 N7 1.425(9) .
C13 N8 1.451(8) .
C13 C14 1.520(10) .
C13 H13 0.9800 .
C14 N10 1.459(8) .
C14 N9 1.463(9) .
C14 H14 0.9800 .
C15 O6 1.189(7) .
C15 N10 1.347(8) .
C15 N8 1.390(8) .
C16 N10 1.426(8) .
C16 N12 1.427(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N11 1.416(9) .
C17 N9 1.450(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O4 1.210(8) .
C18 N11 1.352(10) .
C18 N13 1.366(9) .
C19 N12 1.433(8) .
C19 N11 1.470(8) .
C19 C20 1.557(9) .
C19 H19 0.9800 .
C20 N14 1.433(8) .
C20 N13 1.466(8) .
C20 H20 0.9800 .
C21 O5 1.220(7) .
C21 N12 1.355(8) .
C21 N14 1.362(8) .
C22 N14 1.451(7) .
C22 N14 1.451(7) 10_557
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N13 1.460(8) 10_557
C23 N13 1.460(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.372(8) .
C24 C28 1.454(9) .
C24 H24 0.9300 .
C25 C31 1.380(9) .
C25 C26 1.473(8) .
C26 C33 1.381(8) .
C26 C33 1.409(8) 2_765
C28 C29 1.301(12) .
C28 H28 0.9300 .
C29 C30 1.285(13) .
C29 C34 1.529(9) .
C30 C31 1.398(10) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 C26 1.409(8) 3_675
C33 H33 0.9300 .
C34 O9 1.118(16) .
C34 O10 1.361(15) .
N15 H15D 0.9000 .
N15 H15A 0.8999 .
N15 H15B 0.9001 .
N15 H15C 0.9000 .
N16 H16F 0.9000 .
N16 H16C 0.9001 .
N16 H16D 0.9001 .
N16 H16E 0.8998 .
N17 H17F 0.9000 .
N17 H17C 0.9000 .
N17 H17D 0.8999 .
N17 H17E 0.9000 .
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
N2 C7 C8 N6 8.7(7) . .
N4 C7 C8 N6 128.8(6) . .
N2 C7 C8 N5 -109.6(6) . .
N4 C7 C8 N5 10.5(8) . .
N7 C13 C14 N10 -130.3(6) . .
N8 C13 C14 N10 -8.7(8) . .
N7 C13 C14 N9 -10.4(8) . .
N8 C13 C14 N9 111.2(6) . .
N12 C19 C20 N14 -0.5(7) . .
N11 C19 C20 N14 -120.5(6) . .
N12 C19 C20 N13 117.7(6) . .
N11 C19 C20 N13 -2.2(7) . .
C28 C24 C25 C31 0.3(10) . .
C28 C24 C25 C26 175.7(6) . .
C24 C25 C26 C33 39.0(9) . .
C31 C25 C26 C33 -145.8(7) . .
C24 C25 C26 C33 -139.1(7) . 2_765
C31 C25 C26 C33 36.1(9) . 2_765
C25 C24 C28 C29 -0.3(11) . .
C24 C28 C29 C30 -1.6(12) . .
C24 C28 C29 C34 -178.7(9) . .
C28 C29 C30 C31 3.5(13) . .
C34 C29 C30 C31 -179.4(10) . .
C24 C25 C31 C30 1.4(10) . .
C26 C25 C31 C30 -174.0(6) . .
C29 C30 C31 C25 -3.4(12) . .
C33 C26 C33 C26 3.3(13) 2_765 3_675
C25 C26 C33 C26 -174.9(4) . 3_675
C30 C29 C34 O9 -5(2) . .
C28 C29 C34 O9 172.4(16) . .
C30 C29 C34 O10 169.6(10) . .
C28 C29 C34 O10 -13.2(17) . .
O1 C1 N1 C5 14.1(18) . .
N1 C1 N1 C5 -167.4(6) 10_557 .
O1 C1 N1 C2 176.7(12) . .
N1 C1 N1 C2 -4.9(13) 10_557 .
N2 C5 N1 C1 -110.4(10) . .
N2 C5 N1 C2 88.7(10) . .
N3 C2 N1 C1 115.3(9) . .
C2 C2 N1 C1 2.9(8) 10_557 .
N3 C2 N1 C5 -82.1(9) . .
C2 C2 N1 C5 165.5(6) 10_557 .
O2 C6 N2 C7 -170.0(7) . .
N6 C6 N2 C7 8.7(8) . .
O2 C6 N2 C5 -10.3(12) . .
N6 C6 N2 C5 168.3(6) . .
N4 C7 N2 C6 -124.1(7) . .
C8 C7 N2 C6 -11.1(8) . .
N4 C7 N2 C5 76.6(9) . .
C8 C7 N2 C5 -170.4(6) . .
N1 C5 N2 C6 119.0(8) . .
N1 C5 N2 C7 -83.9(9) . .
O8 C3 N3 C2 -175.2(10) . .
N3 C3 N3 C2 8.5(13) 10_557 .
O8 C3 N3 C4 -6.4(16) . .
N3 C3 N3 C4 177.3(5) 10_557 .
N1 C2 N3 C3 -117.2(8) . .
C2 C2 N3 C3 -5.1(8) 10_557 .
N1 C2 N3 C4 74.5(10) . .
C2 C2 N3 C4 -173.4(6) 10_557 .
N4 C4 N3 C3 113.5(9) . .
N4 C4 N3 C2 -79.3(10) . .
O7 C9 N4 C4 9.9(12) . .
N5 C9 N4 C4 -170.9(6) . .
O7 C9 N4 C7 178.2(7) . .
N5 C9 N4 C7 -2.6(8) . .
N3 C4 N4 C9 -105.0(8) . .
N3 C4 N4 C7 88.3(8) . .
N2 C7 N4 C9 108.4(7) . .
C8 C7 N4 C9 -5.3(8) . .
N2 C7 N4 C4 -83.6(9) . .
C8 C7 N4 C4 162.7(6) . .
O7 C9 N5 C10 -15.8(12) . .
N4 C9 N5 C10 165.0(6) . .
O7 C9 N5 C8 -170.8(8) . .
N4 C9 N5 C8 10.1(8) . .
N8 C10 N5 C9 123.6(7) . .
N8 C10 N5 C8 -84.3(9) . .
N6 C8 N5 C9 -123.5(7) . .
C7 C8 N5 C9 -13.0(8) . .
N6 C8 N5 C10 82.3(8) . .
C7 C8 N5 C10 -167.1(7) . .
O2 C6 N6 C8 176.1(7) . .
N2 C6 N6 C8 -2.6(8) . .
O2 C6 N6 C11 7.4(11) . .
N2 C6 N6 C11 -171.3(6) . .
N5 C8 N6 C6 107.0(7) . .
C7 C8 N6 C6 -4.2(7) . .
N5 C8 N6 C11 -84.4(8) . .
C7 C8 N6 C11 164.4(6) . .
N7 C11 N6 C6 -110.4(8) . .
N7 C11 N6 C8 82.2(10) . .
O3 C12 N7 C13 -177.8(8) . .
N9 C12 N7 C13 -0.8(9) . .
O3 C12 N7 C11 -2.9(14) . .
N9 C12 N7 C11 174.1(6) . .
N8 C13 N7 C12 -106.8(8) . .
C14 C13 N7 C12 7.2(9) . .
N8 C13 N7 C11 78.7(10) . .
C14 C13 N7 C11 -167.3(7) . .
N6 C11 N7 C12 107.4(9) . .
N6 C11 N7 C13 -78.5(10) . .
O6 C15 N8 C10 16.9(11) . .
N10 C15 N8 C10 -163.2(6) . .
O6 C15 N8 C13 173.4(7) . .
N10 C15 N8 C13 -6.8(8) . .
N5 C10 N8 C15 -122.3(7) . .
N5 C10 N8 C13 84.0(9) . .
N7 C13 N8 C15 123.6(8) . .
C14 C13 N8 C15 9.8(8) . .
N7 C13 N8 C10 -80.0(9) . .
C14 C13 N8 C10 166.2(7) . .
O3 C12 N9 C17 9.2(13) . .
N7 C12 N9 C17 -167.8(7) . .
O3 C12 N9 C14 170.6(8) . .
N7 C12 N9 C14 -6.4(9) . .
N11 C17 N9 C12 -115.6(8) . .
N11 C17 N9 C14 85.7(10) . .
N10 C14 N9 C12 122.1(7) . .
C13 C14 N9 C12 10.5(8) . .
N10 C14 N9 C17 -77.0(9) . .
C13 C14 N9 C17 171.5(7) . .
O6 C15 N10 C16 -3.9(12) . .
N8 C15 N10 C16 176.3(6) . .
O6 C15 N10 C14 -179.6(7) . .
N8 C15 N10 C14 0.6(9) . .
N12 C16 N10 C15 99.2(8) . .
N12 C16 N10 C14 -85.6(9) . .
N9 C14 N10 C15 -107.2(8) . .
C13 C14 N10 C15 5.3(9) . .
N9 C14 N10 C16 77.2(9) . .
C13 C14 N10 C16 -170.4(7) . .
O4 C18 N11 C17 -7.2(14) . .
N13 C18 N11 C17 171.5(7) . .
O4 C18 N11 C19 -174.5(8) . .
N13 C18 N11 C19 4.2(10) . .
N9 C17 N11 C18 106.9(9) . .
N9 C17 N11 C19 -87.3(9) . .
N12 C19 N11 C18 -113.5(8) . .
C20 C19 N11 C18 -1.1(8) . .
N12 C19 N11 C17 79.5(9) . .
C20 C19 N11 C17 -168.1(7) . .
O5 C21 N12 C16 8.6(11) . .
N14 C21 N12 C16 -173.4(6) . .
O5 C21 N12 C19 176.6(7) . .
N14 C21 N12 C19 -5.4(8) . .
N10 C16 N12 C21 -108.2(8) . .
N10 C16 N12 C19 85.3(9) . .
N11 C19 N12 C21 115.4(7) . .
C20 C19 N12 C21 3.6(8) . .
N11 C19 N12 C16 -77.0(9) . .
C20 C19 N12 C16 171.2(6) . .
O4 C18 N13 C23 11.8(14) . .
N11 C18 N13 C23 -166.9(8) . .
O4 C18 N13 C20 172.8(8) . .
N11 C18 N13 C20 -5.9(9) . .
N13 C23 N13 C18 -115.5(9) 10_557 .
N13 C23 N13 C20 84.8(11) 10_557 .
N14 C20 N13 C18 114.2(7) . .
C19 C20 N13 C18 5.0(8) . .
N14 C20 N13 C23 -84.0(9) . .
C19 C20 N13 C23 166.7(7) . .
O5 C21 N14 C20 -176.8(6) . .
N12 C21 N14 C20 5.1(8) . .
O5 C21 N14 C22 -15.2(11) . .
N12 C21 N14 C22 166.8(6) . .
N13 C20 N14 C21 -112.2(7) . .
C19 C20 N14 C21 -2.7(8) . .
N13 C20 N14 C22 85.4(8) . .
C19 C20 N14 C22 -165.1(6) . .
N14 C22 N14 C21 112.2(8) 10_557 .
N14 C22 N14 C20 -87.3(9) 10_557 .
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 -0.003 0.487 0.006 6964 2560 ' '
