#------------------------------------------------------------------------------
#$Date: 2016-01-12 09:05:17 +0200 (Tue, 12 Jan 2016) $
#$Revision: 174376 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/83/7118399.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_7118399
loop_
_publ_author_name
'Ichiro Hisaki'
'Nobuaki Ikenaka'
'Norimitsu Tohnai'
'Mikiji Miyata'
_publ_section_title
;
 Polymorphs of layered assemblies of hydrogen-bonded hexagonal networks
 caused by conformational frustration
;
_journal_name_full               Chem.Commun.
_journal_page_first              300
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '2(C60 H36 O12), 5(C8 H8 O2)'
_chemical_formula_sum            'C160 H112 O34'
_chemical_formula_weight         2578.62
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.295(3)
_cell_angle_beta                 93.991(3)
_cell_angle_gamma                102.380(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8218(9)
_cell_length_b                   15.8756(11)
_cell_length_c                   38.6736(18)
_cell_measurement_temperature    213
_cell_volume                     7649.3(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       DENZO
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_laue_measured_fraction_full 0.862
_diffrn_reflns_laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42603
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        28.067
_diffrn_reflns_theta_max         28.067
_diffrn_reflns_theta_min         1.482
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1752
_refine_ls_number_reflns         22464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1075
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3173
_refine_ls_wR_factor_ref         0.3604
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                13044
_reflns_number_total             22464
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc07690k2.cif
_cod_data_source_block           1_2D4
_cod_database_code               7118399
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6699(8) 0.7656(6) 0.2189(2) 0.197(5) Uani 1 1 d . . . . .
H1O H 0.6246 0.7863 0.2084 0.237 Uiso 1 1 calc R U . . .
O2 O 0.5420(8) 0.6826(6) 0.2177(2) 0.167(3) Uani 1 1 d . . . . .
O3 O 0.8119(4) 0.5853(3) 0.41514(10) 0.0899(15) Uani 1 1 d . . . . .
H3O H 0.7942 0.5956 0.4346 0.108 Uiso 1 1 calc R U . . .
O4 O 0.7636(4) 0.4496(3) 0.42921(9) 0.0746(13) Uani 1 1 d . . . . .
O5 O 1.2897(4) 0.0600(3) 0.42337(9) 0.0831(14) Uani 1 1 d . . . . .
O6 O 1.2046(5) -0.0695(3) 0.40003(10) 0.0954(16) Uani 1 1 d . . . . .
H6O H 1.2171 -0.0830 0.4198 0.114 Uiso 1 1 calc R U . . .
O7 O 1.5261(7) -0.1315(5) 0.2430(2) 0.203(5) Uani 1 1 d . . . . .
O8 O 1.4209(6) -0.2001(5) 0.20360(15) 0.144(3) Uani 1 1 d . . . . .
H8O H 1.4651 -0.2304 0.2048 0.173 Uiso 1 1 calc R U . . .
O9 O 1.1714(5) 0.0111(3) -0.01727(10) 0.0911(16) Uani 1 1 d . . . . .
O10 O 1.2188(4) 0.1420(3) -0.03545(10) 0.0861(15) Uani 1 1 d . . . . .
H10O H 1.2422 0.1148 -0.0506 0.103 Uiso 1 1 calc R U . . .
O11 O 0.6952(4) 0.3945(3) -0.02309(10) 0.0887(15) Uani 1 1 d . . . . .
H11O H 0.6768 0.4196 -0.0396 0.106 Uiso 1 1 calc R U . . .
O12 O 0.8321(4) 0.5074(3) -0.01797(10) 0.0868(14) Uani 1 1 d . . . . .
O13 O 0.9252(4) -0.2178(3) 0.28811(12) 0.0895(16) Uani 1 1 d . . . . .
H13O H 0.9629 -0.2532 0.2861 0.107 Uiso 1 1 calc R U . . .
O14 O 1.0219(4) -0.1569(3) 0.24718(12) 0.0792(14) Uani 1 1 d . . . . .
O15 O 0.7823(4) 0.0539(3) 0.07655(10) 0.0833(14) Uani 1 1 d . . . . .
H15O H 0.7986 0.0264 0.0600 0.100 Uiso 1 1 calc R U . . .
O16 O 0.7208(4) -0.0796(3) 0.09267(10) 0.0860(14) Uani 1 1 d . . . . .
O17 O 0.3764(4) 0.5336(3) 0.07872(10) 0.0829(14) Uani 1 1 d . . . . .
O18 O 0.2131(4) 0.4540(3) 0.08117(9) 0.0806(13) Uani 1 1 d . . . . .
H18O H 0.2040 0.4721 0.0620 0.097 Uiso 1 1 calc R U . . .
O19 O 0.1549(4) 0.7387(3) 0.24649(12) 0.0961(17) Uani 1 1 d . . . . .
H19O H 0.1128 0.7710 0.2471 0.115 Uiso 1 1 calc R U . . .
O20 O 0.0477(4) 0.6689(3) 0.28359(14) 0.0861(15) Uani 1 1 d . . . . .
O21 O 0.3106(4) 0.5068(3) 0.51061(9) 0.0791(13) Uani 1 1 d . . . . .
H21O H 0.2802 0.5177 0.5277 0.095 Uiso 1 1 calc R U . . .
O22 O 0.2612(4) 0.3724(3) 0.52699(10) 0.0844(14) Uani 1 1 d . . . . .
O23 O 0.7537(4) 0.1291(3) 0.54002(10) 0.0872(15) Uani 1 1 d . . . . .
O24 O 0.6601(4) 0.0007(3) 0.51726(10) 0.0914(15) Uani 1 1 d . . . . .
H24O H 0.6838 -0.0150 0.5354 0.110 Uiso 1 1 calc R U . . .
O25 O 0.7764(5) 0.4756(4) 0.13855(13) 0.1087(18) Uani 1 1 d . . . . .
O26 O 0.6431(5) 0.3853(4) 0.10681(15) 0.1018(17) Uani 1 1 d . . . . .
O27 O 0.3854(8) 0.7538(6) 0.0917(2) 0.169(3) Uani 1 1 d . . . . .
O28 O 0.4421(6) 0.6925(4) 0.13782(17) 0.122(2) Uani 1 1 d . . . . .
O29 O 0.0993(5) 0.3151(4) 0.34503(11) 0.0986(17) Uani 1 1 d . . . . .
O30 O 0.0973(7) 0.3661(5) 0.39885(14) 0.151(3) Uani 1 1 d . . . . .
O31 O 0.4471(8) 0.9263(6) 0.3562(2) 0.169(3) Uani 1 1 d . . . . .
O32 O 0.6204(10) 0.9462(9) 0.3585(3) 0.215(5) Uani 1 1 d . . . . .
O33 O 0.0411(6) 0.9628(5) 0.14325(14) 0.130(2) Uani 1 1 d . . . . .
O34 O -0.0665(6) 0.8357(5) 0.12323(15) 0.1085(18) Uani 1 1 d . . . . .
C1 C 0.9056(5) 0.4052(4) 0.21004(11) 0.0554(15) Uani 1 1 d . . . . .
H1 H 0.8853 0.4284 0.1898 0.067 Uiso 1 1 calc R U . . .
C2 C 0.8748(4) 0.4360(3) 0.24103(11) 0.0506(14) Uani 1 1 d . . . . .
C3 C 0.9019(4) 0.3979(4) 0.27195(11) 0.0507(14) Uani 1 1 d . . . . .
C4 C 0.9609(4) 0.3349(3) 0.26969(11) 0.0522(14) Uani 1 1 d . . . . .
H4 H 0.9788 0.3104 0.2899 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9955(4) 0.3057(3) 0.23808(11) 0.0501(14) Uani 1 1 d . . . . .
C6 C 1.0614(4) 0.2409(3) 0.23653(11) 0.0464(13) Uani 1 1 d . . . . .
C7 C 1.1040(4) 0.2106(3) 0.26672(11) 0.0482(13) Uani 1 1 d . . . . .
H7 H 1.0920 0.2348 0.2882 0.058 Uiso 1 1 calc R U . . .
C8 C 1.1620(4) 0.1477(3) 0.26634(11) 0.0495(13) Uani 1 1 d . . . . .
C9 C 1.1851(4) 0.1126(3) 0.23363(11) 0.0490(14) Uani 1 1 d . . . . .
C10 C 1.1427(4) 0.1419(4) 0.20367(11) 0.0525(14) Uani 1 1 d . . . . .
H10 H 1.1545 0.1174 0.1823 0.063 Uiso 1 1 calc R U . . .
C11 C 1.0832(4) 0.2061(3) 0.20406(11) 0.0473(13) Uani 1 1 d . . . . .
C12 C 1.0430(4) 0.2363(3) 0.17179(10) 0.0481(14) Uani 1 1 d . . . . .
C13 C 1.0596(5) 0.2030(3) 0.13934(11) 0.0528(15) Uani 1 1 d . . . . .
H13 H 1.0952 0.1578 0.1382 0.063 Uiso 1 1 calc R U . . .
C14 C 1.0265(5) 0.2329(3) 0.10841(10) 0.0505(14) Uani 1 1 d . . . . .
C15 C 0.9704(4) 0.3014(3) 0.11028(10) 0.0505(14) Uani 1 1 d . . . . .
C16 C 0.9557(4) 0.3363(3) 0.14220(11) 0.0487(14) Uani 1 1 d . . . . .
H16 H 0.9217 0.3825 0.1432 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9893(4) 0.3061(3) 0.17366(11) 0.0487(14) Uani 1 1 d . . . . .
C18 C 0.9662(5) 0.3405(4) 0.20724(11) 0.0530(15) Uani 1 1 d . . . . .
C19 C 0.8120(5) 0.5047(4) 0.23931(11) 0.0553(15) Uani 1 1 d . . . . .
C20 C 0.8498(6) 0.5768(4) 0.22065(14) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.9146 0.5821 0.2106 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7913(7) 0.6396(5) 0.21710(16) 0.091(2) Uani 1 1 d . . . . .
H21 H 0.8176 0.6874 0.2049 0.109 Uiso 1 1 calc R U . . .
C22 C 0.6950(5) 0.6328(4) 0.23125(16) 0.0704(18) Uani 1 1 d . . . . .
C23 C 0.6594(5) 0.5606(4) 0.2491(2) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.5937 0.5546 0.2585 0.106 Uiso 1 1 calc R U . . .
C24 C 0.7156(5) 0.4972(4) 0.25361(17) 0.0690(17) Uani 1 1 d . . . . .
H24 H 0.6891 0.4500 0.2661 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6257(9) 0.6995(5) 0.2318(4) 0.187(7) Uani 1 1 d . . . . .
C26 C 0.8749(4) 0.4262(3) 0.30682(11) 0.0499(14) Uani 1 1 d . . . . .
C27 C 0.8916(5) 0.5131(4) 0.31820(12) 0.0537(14) Uani 1 1 d . . . . .
H27 H 0.9185 0.5550 0.3034 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8689(5) 0.5383(4) 0.35133(13) 0.0609(15) Uani 1 1 d . . . . .
H28 H 0.8816 0.5967 0.3587 0.073 Uiso 1 1 calc R U . . .
C29 C 0.8271(5) 0.4759(4) 0.37339(12) 0.0567(15) Uani 1 1 d . . . . .
C30 C 0.8121(5) 0.3894(4) 0.36298(12) 0.0559(15) Uani 1 1 d . . . . .
H30 H 0.7860 0.3476 0.3780 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8362(5) 0.3648(4) 0.33007(12) 0.0567(15) Uani 1 1 d . . . . .
H31 H 0.8265 0.3063 0.3233 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7986(5) 0.5020(4) 0.40886(14) 0.0636(16) Uani 1 1 d . . . . .
C33 C 1.1899(5) 0.1125(4) 0.30021(12) 0.0527(14) Uani 1 1 d . . . . .
C34 C 1.2369(5) 0.1662(4) 0.32846(12) 0.0559(14) Uani 1 1 d . . . . .
H34 H 1.2577 0.2253 0.3262 0.067 Uiso 1 1 calc R U . . .
C35 C 1.2542(5) 0.1340(4) 0.36053(12) 0.0584(15) Uani 1 1 d . . . . .
H35 H 1.2856 0.1717 0.3795 0.070 Uiso 1 1 calc R U . . .
C36 C 1.2253(5) 0.0478(4) 0.36416(12) 0.0615(16) Uani 1 1 d . . . . .
C37 C 1.1760(5) -0.0093(4) 0.33502(13) 0.0636(16) Uani 1 1 d . . . . .
H37 H 1.1551 -0.0684 0.3373 0.076 Uiso 1 1 calc R U . . .
C38 C 1.1599(5) 0.0234(4) 0.30385(12) 0.0593(16) Uani 1 1 d . . . . .
H38 H 1.1284 -0.0138 0.2847 0.071 Uiso 1 1 calc R U . . .
C39 C 1.2425(6) 0.0121(4) 0.39838(14) 0.0688(17) Uani 1 1 d . . . . .
C40 C 1.2528(4) 0.0477(3) 0.23087(11) 0.0493(14) Uani 1 1 d . . . . .
C41 C 1.3509(5) 0.0621(4) 0.24967(15) 0.0637(16) Uani 1 1 d . . . . .
H41 H 1.3751 0.1122 0.2642 0.076 Uiso 1 1 calc R U . . .
C42 C 1.4134(5) 0.0009(4) 0.24679(19) 0.0773(19) Uani 1 1 d . . . . .
H42 H 1.4798 0.0110 0.2595 0.093 Uiso 1 1 calc R U . . .
C43 C 1.3803(5) -0.0732(4) 0.22591(15) 0.0587(15) Uani 1 1 d . . . . .
C44 C 1.2840(5) -0.0869(4) 0.20660(13) 0.0664(17) Uani 1 1 d . . . . .
H44 H 1.2610 -0.1366 0.1918 0.080 Uiso 1 1 calc R U . . .
C45 C 1.2207(5) -0.0264(4) 0.20917(13) 0.0691(18) Uani 1 1 d . . . . .
H45 H 1.1553 -0.0362 0.1960 0.083 Uiso 1 1 calc R U . . .
C46 C 1.4480(5) -0.1379(4) 0.22548(16) 0.0639(16) Uani 1 1 d . . . . .
C47 C 1.0576(5) 0.1965(4) 0.07527(11) 0.0522(14) Uani 1 1 d . . . . .
C48 C 1.1030(5) 0.2486(4) 0.05063(11) 0.0567(15) Uani 1 1 d . . . . .
H48 H 1.1071 0.3078 0.0535 0.068 Uiso 1 1 calc R U . . .
C49 C 1.1423(5) 0.2160(4) 0.02203(12) 0.0596(15) Uani 1 1 d . . . . .
H49 H 1.1736 0.2529 0.0060 0.072 Uiso 1 1 calc R U . . .
C50 C 1.1354(5) 0.1277(4) 0.01707(12) 0.0589(16) Uani 1 1 d . . . . .
C51 C 1.0883(6) 0.0750(4) 0.04103(12) 0.0678(18) Uani 1 1 d . . . . .
H51 H 1.0817 0.0155 0.0377 0.081 Uiso 1 1 calc R U . . .
C52 C 1.0510(5) 0.1081(4) 0.06966(12) 0.0627(16) Uani 1 1 d . . . . .
H52 H 1.0205 0.0710 0.0858 0.075 Uiso 1 1 calc R U . . .
C53 C 1.1779(5) 0.0915(4) -0.01395(13) 0.0641(17) Uani 1 1 d . . . . .
C54 C 0.9227(4) 0.3344(3) 0.07872(11) 0.0498(14) Uani 1 1 d . . . . .
C55 C 0.9548(5) 0.4228(4) 0.07296(12) 0.0602(16) Uani 1 1 d . . . . .
H55 H 1.0058 0.4596 0.0884 0.072 Uiso 1 1 calc R U . . .
C56 C 0.9100(5) 0.4544(4) 0.04430(13) 0.0634(16) Uani 1 1 d . . . . .
H56 H 0.9337 0.5120 0.0398 0.076 Uiso 1 1 calc R U . . .
C57 C 0.8307(5) 0.4016(4) 0.02235(12) 0.0600(16) Uani 1 1 d . . . . .
C58 C 0.7961(5) 0.3151(4) 0.02831(13) 0.0666(17) Uani 1 1 d . . . . .
H58 H 0.7409 0.2796 0.0139 0.080 Uiso 1 1 calc R U . . .
C59 C 0.8456(5) 0.2821(4) 0.05631(12) 0.0605(16) Uani 1 1 d . . . . .
H59 H 0.8256 0.2235 0.0597 0.073 Uiso 1 1 calc R U . . .
C60 C 0.7839(6) 0.4378(5) -0.00844(13) 0.0627(16) Uani 1 1 d . . . . .
C61 C 0.6710(4) 0.1374(3) 0.29587(11) 0.0493(14) Uani 1 1 d . . . . .
H61 H 0.6893 0.1152 0.3166 0.059 Uiso 1 1 calc R U . . .
C62 C 0.7056(4) 0.1066(3) 0.26564(11) 0.0508(14) Uani 1 1 d . . . . .
C63 C 0.6766(4) 0.1389(3) 0.23402(11) 0.0501(14) Uani 1 1 d . . . . .
C64 C 0.6188(4) 0.2034(3) 0.23496(11) 0.0509(14) Uani 1 1 d . . . . .
H64 H 0.6035 0.2272 0.2143 0.061 Uiso 1 1 calc R U . . .
C65 C 0.5827(4) 0.2343(3) 0.26514(10) 0.0461(13) Uani 1 1 d . . . . .
C66 C 0.5160(4) 0.2979(3) 0.26438(11) 0.0453(13) Uani 1 1 d . . . . .
C67 C 0.4850(4) 0.3300(3) 0.23306(10) 0.0491(14) Uani 1 1 d . . . . .
H67 H 0.5096 0.3109 0.2126 0.059 Uiso 1 1 calc R U . . .
C68 C 0.4192(4) 0.3889(3) 0.23120(10) 0.0466(13) Uani 1 1 d . . . . .
C69 C 0.3817(4) 0.4185(3) 0.26224(11) 0.0478(13) Uani 1 1 d . . . . .
C70 C 0.4136(4) 0.3884(3) 0.29298(11) 0.0522(14) Uani 1 1 d . . . . .
H70 H 0.3898 0.4085 0.3134 0.063 Uiso 1 1 calc R U . . .
C71 C 0.4800(4) 0.3290(3) 0.29531(10) 0.0455(13) Uani 1 1 d . . . . .
C72 C 0.5115(4) 0.2974(3) 0.32863(10) 0.0455(13) Uani 1 1 d . . . . .
C73 C 0.4813(4) 0.3287(3) 0.35997(10) 0.0476(13) Uani 1 1 d . . . . .
H73 H 0.4434 0.3725 0.3596 0.057 Uiso 1 1 calc R U . . .
C74 C 0.5047(4) 0.2980(3) 0.39139(11) 0.0493(14) Uani 1 1 d . . . . .
C75 C 0.5628(4) 0.2316(3) 0.39224(11) 0.0496(14) Uani 1 1 d . . . . .
C76 C 0.5947(4) 0.2014(3) 0.36133(10) 0.0489(14) Uani 1 1 d . . . . .
H76 H 0.6336 0.1583 0.3619 0.059 Uiso 1 1 calc R U . . .
C77 C 0.5712(4) 0.2327(3) 0.32912(10) 0.0444(13) Uani 1 1 d . . . . .
C78 C 0.6089(4) 0.2013(3) 0.29697(11) 0.0469(13) Uani 1 1 d . . . . .
C79 C 0.7705(5) 0.0388(3) 0.26700(11) 0.0528(14) Uani 1 1 d . . . . .
C80 C 0.7431(5) -0.0310(4) 0.28695(12) 0.0630(17) Uani 1 1 d . . . . .
H80 H 0.6849 -0.0351 0.3003 0.076 Uiso 1 1 calc R U . . .
C81 C 0.8015(5) -0.0946(4) 0.28722(14) 0.0674(18) Uani 1 1 d . . . . .
H81 H 0.7827 -0.1408 0.3009 0.081 Uiso 1 1 calc R U . . .
C82 C 0.8873(5) -0.0902(4) 0.26737(13) 0.0593(16) Uani 1 1 d . . . . .
C83 C 0.9162(5) -0.0203(4) 0.24796(14) 0.0581(15) Uani 1 1 d . . . . .
H83 H 0.9748 -0.0166 0.2348 0.070 Uiso 1 1 calc R U . . .
C84 C 0.8592(5) 0.0449(4) 0.24772(12) 0.0543(15) Uani 1 1 d . . . . .
H84 H 0.8802 0.0924 0.2348 0.065 Uiso 1 1 calc R U . . .
C85 C 0.9511(5) -0.1583(4) 0.26650(16) 0.0651(17) Uani 1 1 d . . . . .
C86 C 0.6978(5) 0.1043(4) 0.19924(11) 0.0535(15) Uani 1 1 d . . . . .
C87 C 0.6643(5) 0.0160(4) 0.18949(12) 0.0590(16) Uani 1 1 d . . . . .
H87 H 0.6317 -0.0211 0.2053 0.071 Uiso 1 1 calc R U . . .
C88 C 0.6785(5) -0.0167(4) 0.15711(12) 0.0603(16) Uani 1 1 d . . . . .
H88 H 0.6558 -0.0757 0.1511 0.072 Uiso 1 1 calc R U . . .
C89 C 0.7268(5) 0.0377(4) 0.13323(12) 0.0579(15) Uani 1 1 d . . . . .
C90 C 0.7607(5) 0.1256(4) 0.14239(13) 0.0615(16) Uani 1 1 d . . . . .
H90 H 0.7934 0.1626 0.1266 0.074 Uiso 1 1 calc R U . . .
C91 C 0.7453(5) 0.1581(4) 0.17563(11) 0.0539(14) Uani 1 1 d . . . . .
H91 H 0.7676 0.2171 0.1818 0.065 Uiso 1 1 calc R U . . .
C92 C 0.7437(5) 0.0028(4) 0.09839(13) 0.0630(16) Uani 1 1 d . . . . .
C93 C 0.3899(5) 0.4149(3) 0.19575(11) 0.0510(14) Uani 1 1 d . . . . .
C94 C 0.4695(5) 0.4517(4) 0.17512(12) 0.0585(15) Uani 1 1 d . . . . .
H94 H 0.5411 0.4608 0.1835 0.070 Uiso 1 1 calc R U . . .
C95 C 0.4437(5) 0.4751(4) 0.14222(12) 0.0616(16) Uani 1 1 d . . . . .
H95 H 0.4972 0.5015 0.1288 0.074 Uiso 1 1 calc R U . . .
C96 C 0.3365(5) 0.4586(4) 0.12939(12) 0.0552(15) Uani 1 1 d . . . . .
C97 C 0.2568(5) 0.4200(4) 0.14913(12) 0.0558(15) Uani 1 1 d . . . . .
H97 H 0.1855 0.4084 0.1402 0.067 Uiso 1 1 calc R U . . .
C98 C 0.2831(5) 0.3985(4) 0.18226(12) 0.0571(15) Uani 1 1 d . . . . .
H98 H 0.2292 0.3730 0.1957 0.069 Uiso 1 1 calc R U . . .
C99 C 0.3096(6) 0.4845(4) 0.09377(14) 0.0618(16) Uani 1 1 d . . . . .
C100 C 0.3140(5) 0.4836(4) 0.26267(12) 0.0556(15) Uani 1 1 d . . . . .
C101 C 0.3406(5) 0.5577(4) 0.24495(12) 0.0596(16) Uani 1 1 d . . . . .
H101 H 0.4005 0.5658 0.2323 0.071 Uiso 1 1 calc R U . . .
C102 C 0.2796(5) 0.6201(4) 0.24581(14) 0.0635(17) Uani 1 1 d . . . . .
H102 H 0.2975 0.6688 0.2333 0.076 Uiso 1 1 calc R U . . .
C103 C 0.1919(5) 0.6094(4) 0.26535(14) 0.0633(17) Uani 1 1 d . . . . .
C104 C 0.1640(5) 0.5357(4) 0.28397(14) 0.0614(16) Uani 1 1 d . . . . .
H104 H 0.1049 0.5280 0.2970 0.074 Uiso 1 1 calc R U . . .
C105 C 0.2263(5) 0.4746(4) 0.28248(13) 0.0596(16) Uani 1 1 d . . . . .
H105 H 0.2091 0.4261 0.2951 0.072 Uiso 1 1 calc R U . . .
C106 C 0.1247(6) 0.6751(4) 0.26609(17) 0.0690(18) Uani 1 1 d . . . . .
C107 C 0.4581(4) 0.3309(3) 0.42249(10) 0.0503(14) Uani 1 1 d . . . . .
C108 C 0.4676(5) 0.4198(4) 0.42932(13) 0.0596(15) Uani 1 1 d . . . . .
H108 H 0.5076 0.4581 0.4154 0.072 Uiso 1 1 calc R U . . .
C109 C 0.4191(5) 0.4515(4) 0.45620(12) 0.0612(16) Uani 1 1 d . . . . .
H109 H 0.4266 0.5108 0.4605 0.073 Uiso 1 1 calc R U . . .
C110 C 0.3571(5) 0.3932(4) 0.47754(12) 0.0586(15) Uani 1 1 d . . . . .
C111 C 0.3491(5) 0.3059(4) 0.47065(12) 0.0590(15) Uani 1 1 d . . . . .
H111 H 0.3093 0.2671 0.4844 0.071 Uiso 1 1 calc R U . . .
C112 C 0.3986(5) 0.2749(4) 0.44383(11) 0.0537(14) Uani 1 1 d . . . . .
H112 H 0.3923 0.2156 0.4399 0.064 Uiso 1 1 calc R U . . .
C113 C 0.3061(5) 0.4237(4) 0.50693(12) 0.0632(17) Uani 1 1 d . . . . .
C114 C 0.5938(4) 0.1939(3) 0.42497(11) 0.0494(14) Uani 1 1 d . . . . .
C115 C 0.5668(5) 0.1046(4) 0.42765(12) 0.0583(16) Uani 1 1 d . . . . .
H115 H 0.5267 0.0691 0.4093 0.070 Uiso 1 1 calc R U . . .
C116 C 0.5985(5) 0.0679(4) 0.45702(12) 0.0597(15) Uani 1 1 d . . . . .
H116 H 0.5792 0.0084 0.4586 0.072 Uiso 1 1 calc R U . . .
C117 C 0.6601(5) 0.1216(4) 0.48431(12) 0.0580(15) Uani 1 1 d . . . . .
C118 C 0.6844(5) 0.2089(4) 0.48202(13) 0.0645(16) Uani 1 1 d . . . . .
H118 H 0.7237 0.2446 0.5005 0.077 Uiso 1 1 calc R U . . .
C119 C 0.6512(5) 0.2450(4) 0.45252(12) 0.0588(15) Uani 1 1 d . . . . .
H119 H 0.6682 0.3048 0.4515 0.071 Uiso 1 1 calc R U . . .
C120 C 0.6949(6) 0.0823(4) 0.51627(14) 0.0677(17) Uani 1 1 d . . . . .
C121 C 0.6181(9) 0.5684(8) 0.0369(3) 0.125(3) Uani 1 1 d . . . . .
H121 H 0.5712 0.5540 0.0170 0.150 Uiso 1 1 calc R U . . .
C122 C 0.6748(9) 0.6502(8) 0.0430(3) 0.116(3) Uani 1 1 d . . . . .
H122 H 0.6654 0.6924 0.0281 0.139 Uiso 1 1 calc R U . . .
C123 C 0.7446(8) 0.6692(7) 0.0709(3) 0.119(3) Uani 1 1 d . . . . .
H123 H 0.7864 0.7250 0.0749 0.143 Uiso 1 1 calc R U . . .
C124 C 0.7568(8) 0.6078(6) 0.0941(2) 0.105(3) Uani 1 1 d . . . . .
H124 H 0.8058 0.6227 0.1135 0.126 Uiso 1 1 calc R U . . .
C125 C 0.7092(7) 0.4610(6) 0.11386(19) 0.080(2) Uani 1 1 d . . . . .
C126 C 0.6516(7) 0.3211(6) 0.1299(2) 0.120(3) Uani 1 1 d . . . . .
H12A H 0.6773 0.3480 0.1527 0.144 Uiso 1 1 calc R U . . .
H12B H 0.7008 0.2880 0.1219 0.144 Uiso 1 1 calc R U . . .
H12C H 0.5825 0.2836 0.1309 0.144 Uiso 1 1 calc R U . . .
C127 C 0.2555(7) 0.6770(5) 0.1262(2) 0.096(2) Uani 1 1 d . . . . .
C128 C 0.2334(9) 0.6316(6) 0.1549(2) 0.104(3) Uani 1 1 d . . . . .
H128 H 0.2896 0.6228 0.1698 0.125 Uiso 1 1 calc R U . . .
C129 C 0.1298(9) 0.5989(6) 0.1620(2) 0.113(3) Uani 1 1 d . . . . .
H129 H 0.1176 0.5678 0.1815 0.136 Uiso 1 1 calc R U . . .
C130 C 0.0437(8) 0.6106(6) 0.1414(2) 0.111(3) Uani 1 1 d . . . . .
H130 H -0.0264 0.5901 0.1467 0.133 Uiso 1 1 calc R U . . .
C131 C 0.0673(9) 0.6549(6) 0.1120(3) 0.121(3) Uani 1 1 d . . . . .
H131 H 0.0110 0.6629 0.0969 0.145 Uiso 1 1 calc R U . . .
C132 C 0.1721(9) 0.6879(6) 0.1041(3) 0.119(3) Uani 1 1 d . . . . .
H132 H 0.1851 0.7170 0.0841 0.142 Uiso 1 1 calc R U . . .
C133 C 0.3663(9) 0.7118(7) 0.1166(3) 0.121(3) Uani 1 1 d . . . . .
C134 C 0.5452(11) 0.7177(11) 0.1247(4) 0.206(7) Uani 1 1 d . . . . .
H13A H 0.5983 0.7396 0.1436 0.248 Uiso 1 1 calc R U . . .
H13B H 0.5437 0.7618 0.1088 0.248 Uiso 1 1 calc R U . . .
H13C H 0.5627 0.6684 0.1128 0.248 Uiso 1 1 calc R U . . .
C135 C -0.0108(7) 0.2294(6) 0.38161(19) 0.084(2) Uani 1 1 d . . . . .
C136 C -0.0374(9) 0.1609(7) 0.3585(2) 0.104(3) Uani 1 1 d . . . . .
H136 H -0.0066 0.1631 0.3374 0.125 Uiso 1 1 calc R U . . .
C137 C -0.1065(11) 0.0899(9) 0.3649(3) 0.127(3) Uani 1 1 d . . . . .
H137 H -0.1208 0.0428 0.3485 0.152 Uiso 1 1 calc R U . . .
C138 C -0.1581(9) 0.0833(8) 0.3952(4) 0.141(4) Uani 1 1 d . . . . .
H138 H -0.2087 0.0337 0.3987 0.169 Uiso 1 1 calc R U . . .
C139 C -0.1329(11) 0.1516(10) 0.4196(4) 0.169(5) Uani 1 1 d . . . . .
H139 H -0.1640 0.1488 0.4407 0.202 Uiso 1 1 calc R U . . .
C140 C -0.0595(10) 0.2254(8) 0.4124(3) 0.136(4) Uani 1 1 d . . . . .
H140 H -0.0430 0.2729 0.4287 0.163 Uiso 1 1 calc R U . . .
C141 C 0.0640(7) 0.3041(6) 0.37336(17) 0.085(2) Uani 1 1 d . . . . .
C142 C 0.1735(13) 0.4416(9) 0.3929(3) 0.195(7) Uani 1 1 d . . . . .
H14A H 0.1394 0.4780 0.3790 0.233 Uiso 1 1 calc R U . . .
H14B H 0.2302 0.4257 0.3808 0.233 Uiso 1 1 calc R U . . .
H14C H 0.2025 0.4724 0.4147 0.233 Uiso 1 1 calc R U . . .
C143 C 0.5402(12) 0.8606(7) 0.3978(2) 0.126(4) Uani 1 1 d . . . . .
C144 C 0.6365(11) 0.8344(8) 0.4095(3) 0.151(4) Uani 1 1 d . . . . .
H144 H 0.7012 0.8532 0.3998 0.181 Uiso 1 1 calc R U . . .
C145 C 0.6262(15) 0.7797(12) 0.4358(4) 0.205(8) Uani 1 1 d . . . . .
H145 H 0.6868 0.7627 0.4450 0.246 Uiso 1 1 calc R U . . .
C146 C 0.5249(16) 0.7474(10) 0.4498(3) 0.183(6) Uani 1 1 d . . . . .
H146 H 0.5209 0.7095 0.4674 0.220 Uiso 1 1 calc R U . . .
C147 C 0.4365(13) 0.7722(9) 0.4375(3) 0.164(5) Uani 1 1 d . . . . .
H147 H 0.3718 0.7511 0.4467 0.196 Uiso 1 1 calc R U . . .
C148 C 0.4393(11) 0.8291(9) 0.4109(2) 0.143(4) Uani 1 1 d . . . . .
H148 H 0.3777 0.8455 0.4022 0.172 Uiso 1 1 calc R U . . .
C149 C 0.5385(12) 0.9074(10) 0.3707(4) 0.152(5) Uani 1 1 d . . . . .
C150 C 0.4448(13) 0.9737(11) 0.3257(3) 0.208(7) Uani 1 1 d . . . . .
H15D H 0.3744 0.9585 0.3138 0.249 Uiso 1 1 calc R U . . .
H15E H 0.4958 0.9596 0.3105 0.249 Uiso 1 1 calc R U . . .
H15F H 0.4627 1.0346 0.3323 0.249 Uiso 1 1 calc R U . . .
C151 C 0.0844(8) 0.8897(5) 0.09266(17) 0.086(2) Uani 1 1 d . . . . .
C152 C 0.1909(8) 0.9323(6) 0.0948(2) 0.104(3) Uani 1 1 d . . . . .
H152 H 0.2205 0.9691 0.1143 0.125 Uiso 1 1 calc R U . . .
C153 C 0.2523(9) 0.9201(7) 0.0684(3) 0.117(3) Uani 1 1 d . . . . .
H153 H 0.3249 0.9463 0.0704 0.141 Uiso 1 1 calc R U . . .
C154 C 0.2093(9) 0.8705(6) 0.0392(3) 0.106(3) Uani 1 1 d . . . . .
H154 H 0.2524 0.8639 0.0213 0.127 Uiso 1 1 calc R U . . .
C155 C 0.1040(8) 0.8299(6) 0.03562(19) 0.094(2) Uani 1 1 d . . . . .
H155 H 0.0750 0.7974 0.0151 0.113 Uiso 1 1 calc R U . . .
C156 C 0.0400(7) 0.8369(5) 0.06255(18) 0.090(2) Uani 1 1 d . . . . .
H156 H -0.0313 0.8072 0.0607 0.108 Uiso 1 1 calc R U . . .
C157 C 0.0190(9) 0.9014(7) 0.1226(2) 0.095(3) Uani 1 1 d . . . . .
C158 C -0.1274(10) 0.8396(8) 0.1523(2) 0.142(4) Uani 1 1 d . . . . .
H15A H -0.1508 0.8932 0.1534 0.171 Uiso 1 1 calc R U . . .
H15B H -0.0838 0.8363 0.1732 0.171 Uiso 1 1 calc R U . . .
H15C H -0.1886 0.7922 0.1500 0.171 Uiso 1 1 calc R U . . .
C159 C 0.6271(7) 0.5049(6) 0.05935(19) 0.096(2) Uani 1 1 d . . . . .
H159 H 0.5864 0.4489 0.0547 0.115 Uiso 1 1 calc R U . . .
C160 C 0.6965(6) 0.5258(5) 0.08834(17) 0.0772(19) 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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(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
C25 O1 H1O 109.5 . .
C32 O3 H3O 109.5 . .
C39 O6 H6O 109.5 . .
C46 O8 H8O 109.5 . .
C53 O10 H10O 109.5 . .
C60 O11 H11O 109.5 . .
C85 O13 H13O 109.5 . .
C92 O15 H15O 109.5 . .
C99 O18 H18O 109.5 . .
C106 O19 H19O 109.5 . .
C113 O21 H21O 109.5 . .
C120 O24 H24O 109.5 . .
C125 O26 C126 116.7(7) . .
C133 O28 C134 110.9(10) . .
C141 O30 C142 119.9(8) . .
C149 O31 C150 122.7(12) . .
C157 O34 C158 115.3(8) . .
C2 C1 C18 124.1(4) . .
C2 C1 H1 117.9 . .
C18 C1 H1 117.9 . .
C1 C2 C3 118.0(4) . .
C1 C2 C19 117.1(4) . .
C3 C2 C19 124.8(4) . .
C4 C3 C2 118.5(4) . .
C4 C3 C26 118.2(4) . .
C2 C3 C26 123.1(4) . .
C3 C4 C5 123.2(4) . .
C3 C4 H4 118.4 . .
C5 C4 H4 118.4 . .
C18 C5 C4 118.8(4) . .
C18 C5 C6 118.9(4) . .
C4 C5 C6 122.2(4) . .
C7 C6 C11 117.8(4) . .
C7 C6 C5 122.1(4) . .
C11 C6 C5 120.2(4) . .
C8 C7 C6 123.8(4) . .
C8 C7 H7 118.1 . .
C6 C7 H7 118.1 . .
C7 C8 C9 118.8(4) . .
C7 C8 C33 118.5(4) . .
C9 C8 C33 122.5(4) . .
C10 C9 C8 117.7(4) . .
C10 C9 C40 120.0(4) . .
C8 C9 C40 122.3(4) . .
C9 C10 C11 123.5(4) . .
C9 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C10 C11 C6 118.4(4) . .
C10 C11 C12 121.3(4) . .
C6 C11 C12 120.3(4) . .
C13 C12 C17 118.2(4) . .
C13 C12 C11 122.8(4) . .
C17 C12 C11 119.0(4) . .
C12 C13 C14 124.0(4) . .
C12 C13 H13 118.0 . .
C14 C13 H13 118.0 . .
C13 C14 C15 117.8(4) . .
C13 C14 C47 118.6(4) . .
C15 C14 C47 123.5(4) . .
C16 C15 C14 118.9(4) . .
C16 C15 C54 118.2(4) . .
C14 C15 C54 122.8(4) . .
C15 C16 C17 123.3(4) . .
C15 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C16 C17 C12 117.8(4) . .
C16 C17 C18 122.3(4) . .
C12 C17 C18 119.9(3) . .
C5 C18 C1 117.2(4) . .
C5 C18 C17 121.0(4) . .
C1 C18 C17 121.6(4) . .
C24 C19 C20 119.2(5) . .
C24 C19 C2 122.1(5) . .
C20 C19 C2 118.6(5) . .
C21 C20 C19 120.3(7) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 C20 121.0(7) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 117.2(5) . .
C21 C22 C25 127.0(7) . .
C23 C22 C25 115.5(7) . .
C24 C23 C22 123.6(6) . .
C24 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
C23 C24 C19 118.6(6) . .
C23 C24 H24 120.7 . .
C19 C24 H24 120.7 . .
O2 C25 O1 103.7(9) . .
O2 C25 C22 119.4(10) . .
O1 C25 C22 110.8(11) . .
C27 C26 C31 117.8(4) . .
C27 C26 C3 122.0(5) . .
C31 C26 C3 120.1(5) . .
C28 C27 C26 121.2(5) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C29 C28 C27 119.7(5) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C30 C29 C28 120.2(4) . .
C30 C29 C32 119.4(5) . .
C28 C29 C32 120.4(5) . .
C29 C30 C31 119.7(5) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C30 C31 C26 121.4(5) . .
C30 C31 H31 119.3 . .
C26 C31 H31 119.3 . .
O4 C32 O3 123.7(5) . .
O4 C32 C29 122.6(5) . .
O3 C32 C29 113.7(5) . .
C34 C33 C38 118.9(4) . .
C34 C33 C8 121.3(5) . .
C38 C33 C8 119.6(5) . .
C33 C34 C35 121.2(5) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 120.1(5) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C37 119.6(4) . .
C35 C36 C39 121.0(5) . .
C37 C36 C39 119.4(5) . .
C38 C37 C36 119.4(5) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C33 120.8(5) . .
C37 C38 H38 119.6 . .
C33 C38 H38 119.6 . .
O5 C39 O6 123.3(5) . .
O5 C39 C36 120.2(6) . .
O6 C39 C36 116.5(6) . .
C45 C40 C41 118.5(4) . .
C45 C40 C9 121.4(5) . .
C41 C40 C9 120.1(5) . .
C40 C41 C42 119.5(6) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C43 C42 C41 121.8(6) . .
C43 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
C42 C43 C44 119.0(5) . .
C42 C43 C46 119.1(5) . .
C44 C43 C46 121.8(6) . .
C43 C44 C45 119.9(6) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C40 C45 C44 121.3(6) . .
C40 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
O7 C46 O8 118.7(6) . .
O7 C46 C43 124.1(6) . .
O8 C46 C43 117.1(6) . .
C48 C47 C52 117.3(4) . .
C48 C47 C14 122.0(5) . .
C52 C47 C14 120.5(4) . .
C49 C48 C47 122.0(5) . .
C49 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
C48 C49 C50 119.7(5) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C51 C50 C49 118.8(4) . .
C51 C50 C53 121.0(5) . .
C49 C50 C53 120.2(5) . .
C52 C51 C50 121.1(5) . .
C52 C51 H51 119.5 . .
C50 C51 H51 119.5 . .
C51 C52 C47 121.1(5) . .
C51 C52 H52 119.4 . .
C47 C52 H52 119.4 . .
O10 C53 O9 123.0(5) . .
O10 C53 C50 118.8(5) . .
O9 C53 C50 118.3(5) . .
C59 C54 C55 119.2(4) . .
C59 C54 C15 121.7(5) . .
C55 C54 C15 119.0(5) . .
C56 C55 C54 119.6(6) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C57 C56 C55 120.6(6) . .
C57 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
C56 C57 C58 120.3(4) . .
C56 C57 C60 119.3(6) . .
C58 C57 C60 120.3(6) . .
C57 C58 C59 118.9(6) . .
C57 C58 H58 120.6 . .
C59 C58 H58 120.6 . .
C54 C59 C58 121.2(6) . .
C54 C59 H59 119.4 . .
C58 C59 H59 119.4 . .
O12 C60 O11 123.9(5) . .
O12 C60 C57 118.9(6) . .
O11 C60 C57 117.1(6) . .
C62 C61 C78 123.4(4) . .
C62 C61 H61 118.3 . .
C78 C61 H61 118.3 . .
C61 C62 C63 118.7(4) . .
C61 C62 C79 119.6(4) . .
C63 C62 C79 121.7(4) . .
C64 C63 C62 118.3(4) . .
C64 C63 C86 117.4(4) . .
C62 C63 C86 124.1(4) . .
C63 C64 C65 123.4(4) . .
C63 C64 H64 118.3 . .
C65 C64 H64 118.3 . .
C64 C65 C78 119.0(4) . .
C64 C65 C66 121.3(4) . .
C78 C65 C66 119.7(4) . .
C67 C66 C71 117.9(4) . .
C67 C66 C65 121.4(4) . .
C71 C66 C65 120.7(4) . .
C68 C67 C66 123.1(4) . .
C68 C67 H67 118.5 . .
C66 C67 H67 118.5 . .
C67 C68 C69 118.7(4) . .
C67 C68 C93 117.0(4) . .
C69 C68 C93 124.3(4) . .
C70 C69 C68 118.2(4) . .
C70 C69 C100 119.6(4) . .
C68 C69 C100 122.1(4) . .
C69 C70 C71 123.7(4) . .
C69 C70 H70 118.1 . .
C71 C70 H70 118.1 . .
C70 C71 C66 118.3(4) . .
C70 C71 C72 122.3(4) . .
C66 C71 C72 119.4(3) . .
C73 C72 C77 118.8(3) . .
C73 C72 C71 121.4(4) . .
C77 C72 C71 119.8(4) . .
C74 C73 C72 123.2(4) . .
C74 C73 H73 118.4 . .
C72 C73 H73 118.4 . .
C73 C74 C75 118.7(4) . .
C73 C74 C107 117.7(4) . .
C75 C74 C107 123.3(4) . .
C76 C75 C74 118.4(4) . .
C76 C75 C114 118.2(4) . .
C74 C75 C114 123.4(4) . .
C75 C76 C77 123.2(4) . .
C75 C76 H76 118.4 . .
C77 C76 H76 118.4 . .
C76 C77 C72 117.7(4) . .
C76 C77 C78 121.9(4) . .
C72 C77 C78 120.3(3) . .
C65 C78 C61 117.1(4) . .
C65 C78 C77 119.9(4) . .
C61 C78 C77 123.0(4) . .
C80 C79 C84 119.1(4) . .
C80 C79 C62 121.0(5) . .
C84 C79 C62 119.9(4) . .
C81 C80 C79 120.6(5) . .
C81 C80 H80 119.7 . .
C79 C80 H80 119.7 . .
C82 C81 C80 120.6(5) . .
C82 C81 H81 119.7 . .
C80 C81 H81 119.7 . .
C83 C82 C81 119.2(4) . .
C83 C82 C85 118.6(5) . .
C81 C82 C85 122.1(5) . .
C82 C83 C84 121.0(5) . .
C82 C83 H83 119.5 . .
C84 C83 H83 119.5 . .
C83 C84 C79 119.5(5) . .
C83 C84 H84 120.2 . .
C79 C84 H84 120.2 . .
O14 C85 O13 123.5(5) . .
O14 C85 C82 121.7(5) . .
O13 C85 C82 114.8(5) . .
C91 C86 C87 118.7(4) . .
C91 C86 C63 121.2(5) . .
C87 C86 C63 120.0(5) . .
C88 C87 C86 121.0(5) . .
C88 C87 H87 119.5 . .
C86 C87 H87 119.5 . .
C87 C88 C89 120.2(6) . .
C87 C88 H88 119.9 . .
C89 C88 H88 119.9 . .
C90 C89 C88 119.7(4) . .
C90 C89 C92 119.8(5) . .
C88 C89 C92 120.6(5) . .
C89 C90 C91 119.4(5) . .
C89 C90 H90 120.3 . .
C91 C90 H90 120.3 . .
C86 C91 C90 120.9(5) . .
C86 C91 H91 119.5 . .
C90 C91 H91 119.5 . .
O15 C92 O16 123.7(5) . .
O15 C92 C89 119.4(6) . .
O16 C92 C89 116.9(5) . .
C94 C93 C98 118.9(4) . .
C94 C93 C68 120.2(5) . .
C98 C93 C68 120.8(5) . .
C95 C94 C93 120.8(5) . .
C95 C94 H94 119.6 . .
C93 C94 H94 119.6 . .
C94 C95 C96 119.1(6) . .
C94 C95 H95 120.4 . .
C96 C95 H95 120.4 . .
C97 C96 C95 120.7(4) . .
C97 C96 C99 120.7(5) . .
C95 C96 C99 118.6(5) . .
C96 C97 C98 119.8(5) . .
C96 C97 H97 120.1 . .
C98 C97 H97 120.1 . .
C97 C98 C93 120.5(5) . .
C97 C98 H98 119.7 . .
C93 C98 H98 119.7 . .
O17 C99 O18 123.7(5) . .
O17 C99 C96 121.1(6) . .
O18 C99 C96 115.2(6) . .
C101 C100 C105 118.2(4) . .
C101 C100 C69 120.6(5) . .
C105 C100 C69 121.0(5) . .
C100 C101 C102 121.3(5) . .
C100 C101 H101 119.4 . .
C102 C101 H101 119.4 . .
C103 C102 C101 119.6(5) . .
C103 C102 H102 120.2 . .
C101 C102 H102 120.2 . .
C102 C103 C104 120.4(4) . .
C102 C103 C106 120.2(5) . .
C104 C103 C106 119.4(6) . .
C105 C104 C103 118.6(5) . .
C105 C104 H104 120.7 . .
C103 C104 H104 120.7 . .
C104 C105 C100 121.9(5) . .
C104 C105 H105 119.0 . .
C100 C105 H105 119.0 . .
O20 C106 O19 123.5(5) . .
O20 C106 C103 122.3(5) . .
O19 C106 C103 114.2(6) . .
C112 C107 C108 118.3(4) . .
C112 C107 C74 121.6(5) . .
C108 C107 C74 120.0(5) . .
C109 C108 C107 121.2(5) . .
C109 C108 H108 119.4 . .
C107 C108 H108 119.4 . .
C108 C109 C110 119.8(5) . .
C108 C109 H109 120.1 . .
C110 C109 H109 120.1 . .
C111 C110 C109 118.3(5) . .
C111 C110 C113 119.7(5) . .
C109 C110 C113 121.9(5) . .
C112 C111 C110 121.4(5) . .
C112 C111 H111 119.3 . .
C110 C111 H111 119.3 . .
C111 C112 C107 121.0(5) . .
C111 C112 H112 119.5 . .
C107 C112 H112 119.5 . .
O22 C113 O21 122.8(5) . .
O22 C113 C110 120.7(5) . .
O21 C113 C110 116.6(5) . .
C119 C114 C115 118.4(4) . .
C119 C114 C75 121.4(5) . .
C115 C114 C75 120.2(5) . .
C116 C115 C114 121.4(5) . .
C116 C115 H115 119.3 . .
C114 C115 H115 119.3 . .
C115 C116 C117 118.9(5) . .
C115 C116 H116 120.6 . .
C117 C116 H116 120.6 . .
C118 C117 C116 119.7(4) . .
C118 C117 C120 121.0(5) . .
C116 C117 C120 119.2(5) . .
C117 C118 C119 120.8(5) . .
C117 C118 H118 119.6 . .
C119 C118 H118 119.6 . .
C114 C119 C118 120.8(5) . .
C114 C119 H119 119.6 . .
C118 C119 H119 119.6 . .
O23 C120 O24 124.0(5) . .
O23 C120 C117 119.6(6) . .
O24 C120 C117 116.4(6) . .
C122 C121 C159 122.2(10) . .
C122 C121 H121 118.9 . .
C159 C121 H121 118.9 . .
C123 C122 C121 118.3(9) . .
C123 C122 H122 120.9 . .
C121 C122 H122 120.9 . .
C122 C123 C124 121.6(11) . .
C122 C123 H123 119.2 . .
C124 C123 H123 119.2 . .
C160 C124 C123 119.7(9) . .
C160 C124 H124 120.2 . .
C123 C124 H124 120.2 . .
O25 C125 O26 122.5(7) . .
O25 C125 C160 123.5(8) . .
O26 C125 C160 113.9(7) . .
O26 C126 H12A 109.5 . .
O26 C126 H12B 109.5 . .
H12A C126 H12B 109.5 . .
O26 C126 H12C 109.5 . .
H12A C126 H12C 109.5 . .
H12B C126 H12C 109.5 . .
C132 C127 C128 118.9(9) . .
C132 C127 C133 117.5(9) . .
C128 C127 C133 123.5(9) . .
C129 C128 C127 121.0(9) . .
C129 C128 H128 119.5 . .
C127 C128 H128 119.5 . .
C130 C129 C128 122.3(9) . .
C130 C129 H129 118.8 . .
C128 C129 H129 118.8 . .
C129 C130 C131 116.0(9) . .
C129 C130 H130 122.0 . .
C131 C130 H130 122.0 . .
C130 C131 C132 122.7(9) . .
C130 C131 H131 118.7 . .
C132 C131 H131 118.7 . .
C127 C132 C131 119.1(9) . .
C127 C132 H132 120.5 . .
C131 C132 H132 120.5 . .
O27 C133 O28 123.1(11) . .
O27 C133 C127 123.2(10) . .
O28 C133 C127 113.7(10) . .
O28 C134 H13A 109.5 . .
O28 C134 H13B 109.5 . .
H13A C134 H13B 109.5 . .
O28 C134 H13C 109.5 . .
H13A C134 H13C 109.5 . .
H13B C134 H13C 109.5 . .
C136 C135 C140 118.2(10) . .
C136 C135 C141 119.2(8) . .
C140 C135 C141 122.6(9) . .
C137 C136 C135 121.6(10) . .
C137 C136 H136 119.2 . .
C135 C136 H136 119.2 . .
C136 C137 C138 122.2(12) . .
C136 C137 H137 118.9 . .
C138 C137 H137 118.9 . .
C139 C138 C137 118.2(12) . .
C139 C138 H138 120.9 . .
C137 C138 H138 120.9 . .
C138 C139 C140 118.6(13) . .
C138 C139 H139 120.7 . .
C140 C139 H139 120.7 . .
C135 C140 C139 121.2(11) . .
C135 C140 H140 119.4 . .
C139 C140 H140 119.4 . .
O29 C141 O30 118.4(9) . .
O29 C141 C135 125.1(7) . .
O30 C141 C135 116.5(7) . .
O30 C142 H14A 109.5 . .
O30 C142 H14B 109.5 . .
H14A C142 H14B 109.5 . .
O30 C142 H14C 109.5 . .
H14A C142 H14C 109.5 . .
H14B C142 H14C 109.5 . .
C149 C143 C148 115.7(12) . .
C149 C143 C144 120.4(14) . .
C148 C143 C144 123.3(10) . .
C145 C144 C143 115.2(13) . .
C145 C144 H144 122.4 . .
C143 C144 H144 122.4 . .
C144 C145 C146 122.6(13) . .
C144 C145 H145 118.7 . .
C146 C145 H145 118.7 . .
C147 C146 C145 119.9(13) . .
C147 C146 H146 120.1 . .
C145 C146 H146 120.1 . .
C146 C147 C148 121.7(15) . .
C146 C147 H147 119.1 . .
C148 C147 H147 119.1 . .
C147 C148 C143 117.2(12) . .
C147 C148 H148 121.4 . .
C143 C148 H148 121.4 . .
O32 C149 C143 123.4(15) . .
O32 C149 O31 113.1(14) . .
C143 C149 O31 123.0(14) . .
O31 C150 H15D 109.5 . .
O31 C150 H15E 109.5 . .
H15D C150 H15E 109.5 . .
O31 C150 H15F 109.5 . .
H15D C150 H15F 109.5 . .
H15E C150 H15F 109.5 . .
C152 C151 C156 119.3(8) . .
C152 C151 C157 119.0(8) . .
C156 C151 C157 121.7(9) . .
C153 C152 C151 119.7(9) . .
C153 C152 H152 120.2 . .
C151 C152 H152 120.2 . .
C154 C153 C152 120.9(10) . .
C154 C153 H153 119.6 . .
C152 C153 H153 119.6 . .
C153 C154 C155 121.1(10) . .
C153 C154 H154 119.4 . .
C155 C154 H154 119.4 . .
C154 C155 C156 119.9(8) . .
C154 C155 H155 120.1 . .
C156 C155 H155 120.1 . .
C155 C156 C151 118.9(9) . .
C155 C156 H156 120.5 . .
C151 C156 H156 120.5 . .
O33 C157 O34 124.3(9) . .
O33 C157 C151 123.2(11) . .
O34 C157 C151 112.5(8) . .
O34 C158 H15A 109.5 . .
O34 C158 H15B 109.5 . .
H15A C158 H15B 109.5 . .
O34 C158 H15C 109.5 . .
H15A C158 H15C 109.5 . .
H15B C158 H15C 109.5 . .
C160 C159 C121 118.9(9) . .
C160 C159 H159 120.5 . .
C121 C159 H159 120.5 . .
C159 C160 C124 119.2(7) . .
C159 C160 C125 121.8(8) . .
C124 C160 C125 119.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C25 1.233(12) .
O1 H1O 0.8200 .
O2 C25 1.141(11) .
O3 C32 1.302(7) .
O3 H3O 0.8200 .
O4 C32 1.215(7) .
O5 C39 1.231(7) .
O6 C39 1.290(8) .
O6 H6O 0.8200 .
O7 C46 1.152(8) .
O8 C46 1.236(8) .
O8 H8O 0.8200 .
O9 C53 1.260(7) .
O10 C53 1.251(7) .
O10 H10O 0.8200 .
O11 C60 1.272(8) .
O11 H11O 0.8200 .
O12 C60 1.235(8) .
O13 C85 1.303(7) .
O13 H13O 0.8200 .
O14 C85 1.212(7) .
O15 C92 1.257(7) .
O15 H15O 0.8200 .
O16 C92 1.280(7) .
O17 C99 1.231(8) .
O18 C99 1.279(8) .
O18 H18O 0.8200 .
O19 C106 1.307(7) .
O19 H19O 0.8200 .
O20 C106 1.226(7) .
O21 C113 1.307(7) .
O21 H21O 0.8200 .
O22 C113 1.237(7) .
O23 C120 1.245(8) .
O24 C120 1.279(8) .
O24 H24O 0.8200 .
O25 C125 1.217(9) .
O26 C125 1.316(9) .
O26 C126 1.410(8) .
O27 C133 1.212(12) .
O28 C133 1.326(11) .
O28 C134 1.434(13) .
O29 C141 1.222(8) .
O30 C141 1.331(10) .
O30 C142 1.416(13) .
O31 C149 1.363(14) .
O31 C150 1.439(12) .
O32 C149 1.239(15) .
O33 C157 1.196(10) .
O34 C157 1.344(11) .
O34 C158 1.418(10) .
C1 C2 1.382(6) .
C1 C18 1.419(6) .
C1 H1 0.9300 .
C2 C3 1.425(6) .
C2 C19 1.490(6) .
C3 C4 1.380(6) .
C3 C26 1.484(6) .
C4 C5 1.416(6) .
C4 H4 0.9300 .
C5 C18 1.404(6) .
C5 C6 1.466(6) .
C6 C7 1.408(6) .
C6 C11 1.413(6) .
C7 C8 1.367(6) .
C7 H7 0.9300 .
C8 C9 1.428(6) .
C8 C33 1.504(6) .
C9 C10 1.392(6) .
C9 C40 1.487(6) .
C10 C11 1.398(6) .
C10 H10 0.9300 .
C11 C12 1.462(5) .
C12 C13 1.381(6) .
C12 C17 1.425(6) .
C13 C14 1.384(6) .
C13 H13 0.9300 .
C14 C15 1.428(6) .
C14 C47 1.490(6) .
C15 C16 1.366(6) .
C15 C54 1.498(5) .
C16 C17 1.407(5) .
C16 H16 0.9300 .
C17 C18 1.454(6) .
C19 C24 1.373(8) .
C19 C20 1.404(9) .
C20 C21 1.378(7) .
C20 H20 0.9300 .
C21 C22 1.371(10) .
C21 H21 0.9300 .
C22 C23 1.381(9) .
C22 C25 1.521(11) .
C23 C24 1.371(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C27 1.390(7) .
C26 C31 1.400(7) .
C27 C28 1.389(7) .
C27 H27 0.9300 .
C28 C29 1.389(8) .
C28 H28 0.9300 .
C29 C30 1.378(8) .
C29 C32 1.502(7) .
C30 C31 1.384(7) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 C34 1.365(8) .
C33 C38 1.402(8) .
C34 C35 1.389(6) .
C34 H34 0.9300 .
C35 C36 1.357(8) .
C35 H35 0.9300 .
C36 C37 1.424(8) .
C36 C39 1.491(7) .
C37 C38 1.360(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C40 C45 1.375(8) .
C40 C41 1.376(8) .
C41 C42 1.390(7) .
C41 H41 0.9300 .
C42 C43 1.359(9) .
C42 H42 0.9300 .
C43 C44 1.366(8) .
C43 C46 1.481(7) .
C44 C45 1.387(7) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C47 C48 1.376(7) .
C47 C52 1.392(7) .
C48 C49 1.368(7) .
C48 H48 0.9300 .
C49 C50 1.387(8) .
C49 H49 0.9300 .
C50 C51 1.369(8) .
C50 C53 1.487(7) .
C51 C52 1.359(7) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C54 C59 1.365(8) .
C54 C55 1.411(8) .
C55 C56 1.382(6) .
C55 H55 0.9300 .
C56 C57 1.375(9) .
C56 H56 0.9300 .
C57 C58 1.388(9) .
C57 C60 1.495(7) .
C58 C59 1.401(7) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C61 C62 1.379(6) .
C61 C78 1.417(6) .
C61 H61 0.9300 .
C62 C63 1.410(6) .
C62 C79 1.496(6) .
C63 C64 1.387(6) .
C63 C86 1.489(6) .
C64 C65 1.387(6) .
C64 H64 0.9300 .
C65 C78 1.412(6) .
C65 C66 1.457(6) .
C66 C67 1.406(5) .
C66 C71 1.413(6) .
C67 C68 1.389(6) .
C67 H67 0.9300 .
C68 C69 1.416(6) .
C68 C93 1.500(6) .
C69 C70 1.375(6) .
C69 C100 1.485(6) .
C70 C71 1.401(6) .
C70 H70 0.9300 .
C71 C72 1.471(5) .
C72 C73 1.395(6) .
C72 C77 1.406(6) .
C73 C74 1.373(6) .
C73 H73 0.9300 .
C74 C75 1.414(6) .
C74 C107 1.496(6) .
C75 C76 1.383(6) .
C75 C114 1.496(5) .
C76 C77 1.404(5) .
C76 H76 0.9300 .
C77 C78 1.464(6) .
C79 C80 1.384(8) .
C79 C84 1.393(7) .
C80 C81 1.379(6) .
C80 H80 0.9300 .
C81 C82 1.377(8) .
C81 H81 0.9300 .
C82 C83 1.374(8) .
C82 C85 1.489(6) .
C83 C84 1.390(6) .
C83 H83 0.9300 .
C84 H84 0.9300 .
C86 C91 1.370(7) .
C86 C87 1.396(8) .
C87 C88 1.368(7) .
C87 H87 0.9300 .
C88 C89 1.388(8) .
C88 H88 0.9300 .
C89 C90 1.385(8) .
C89 C92 1.476(7) .
C90 C91 1.401(7) .
C90 H90 0.9300 .
C91 H91 0.9300 .
C93 C94 1.390(8) .
C93 C98 1.395(8) .
C94 C95 1.384(6) .
C94 H94 0.9300 .
C95 C96 1.393(8) .
C95 H95 0.9300 .
C96 C97 1.377(8) .
C96 C99 1.498(6) .
C97 C98 1.382(6) .
C97 H97 0.9300 .
C98 H98 0.9300 .
C100 C101 1.387(8) .
C100 C105 1.391(8) .
C101 C102 1.388(6) .
C101 H101 0.9300 .
C102 C103 1.384(8) .
C102 H102 0.9300 .
C103 C104 1.403(8) .
C103 C106 1.488(7) .
C104 C105 1.383(6) .
C104 H104 0.9300 .
C105 H105 0.9300 .
C107 C112 1.391(8) .
C107 C108 1.398(7) .
C108 C109 1.374(7) .
C108 H108 0.9300 .
C109 C110 1.425(8) .
C109 H109 0.9300 .
C110 C111 1.376(8) .
C110 C113 1.460(7) .
C111 C112 1.374(7) .
C111 H111 0.9300 .
C112 H112 0.9300 .
C114 C119 1.368(8) .
C114 C115 1.398(8) .
C115 C116 1.381(6) .
C115 H115 0.9300 .
C116 C117 1.399(8) .
C116 H116 0.9300 .
C117 C118 1.363(8) .
C117 C120 1.499(6) .
C118 C119 1.387(6) .
C118 H118 0.9300 .
C119 H119 0.9300 .
C121 C122 1.344(14) .
C121 C159 1.386(11) .
C121 H121 0.9300 .
C122 C123 1.330(13) .
C122 H122 0.9300 .
C123 C124 1.388(11) .
C123 H123 0.9300 .
C124 C160 1.362(11) .
C124 H124 0.9300 .
C125 C160 1.491(9) .
C126 H12A 0.9600 .
C126 H12B 0.9600 .
C126 H12C 0.9600 .
C127 C132 1.369(11) .
C127 C128 1.372(11) .
C127 C133 1.491(14) .
C128 C129 1.372(13) .
C128 H128 0.9300 .
C129 C130 1.368(12) .
C129 H129 0.9300 .
C130 C131 1.387(12) .
C130 H130 0.9300 .
C131 C132 1.396(13) .
C131 H131 0.9300 .
C132 H132 0.9300 .
C134 H13A 0.9600 .
C134 H13B 0.9600 .
C134 H13C 0.9600 .
C135 C136 1.337(12) .
C135 C140 1.382(11) .
C135 C141 1.423(11) .
C136 C137 1.324(13) .
C136 H136 0.9300 .
C137 C138 1.382(15) .
C137 H137 0.9300 .
C138 C139 1.366(17) .
C138 H138 0.9300 .
C139 C140 1.392(16) .
C139 H139 0.9300 .
C140 H140 0.9300 .
C142 H14A 0.9600 .
C142 H14B 0.9600 .
C142 H14C 0.9600 .
C143 C149 1.319(16) .
C143 C148 1.423(16) .
C143 C144 1.437(15) .
C144 C145 1.372(16) .
C144 H144 0.9300 .
C145 C146 1.45(2) .
C145 H145 0.9300 .
C146 C147 1.344(17) .
C146 H146 0.9300 .
C147 C148 1.403(15) .
C147 H147 0.9300 .
C148 H148 0.9300 .
C150 H15D 0.9600 .
C150 H15E 0.9600 .
C150 H15F 0.9600 .
C151 C152 1.382(12) .
C151 C156 1.404(10) .
C151 C157 1.500(11) .
C152 C153 1.365(12) .
C152 H152 0.9300 .
C153 C154 1.349(13) .
C153 H153 0.9300 .
C154 C155 1.359(12) .
C154 H154 0.9300 .
C155 C156 1.384(10) .
C155 H155 0.9300 .
C156 H156 0.9300 .
C158 H15A 0.9600 .
C158 H15B 0.9600 .
C158 H15C 0.9600 .
C159 C160 1.360(10) .
C159 H159 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1O O7 . . 1_465 2.880(14) 0.820 2.413 117.0 no
O3 H3O O22 . . 2_666 2.594(6) 0.820 1.784 169.5 no
O6 H6O O23 . . 2_756 2.618(6) 0.820 1.805 170.7 no
O8 H8O O2 . . 1_645 2.723(13) 0.820 1.929 162.9 no
O10 H10O O16 . . 2_755 2.607(6) 0.820 1.816 161.5 no
O11 H11O O17 . . 2_665 2.689(7) 0.820 1.872 174.0 no
O13 H13O O20 . . 1_645 2.635(7) 0.820 1.816 177.7 no
O15 H15O O9 . . 2_755 2.618(6) 0.820 1.817 165.2 no
O18 H18O O12 . . 2_665 2.610(6) 0.820 1.800 169.4 no
O19 H19O O14 . . 1_465 2.621(8) 0.820 1.801 178.2 no
O21 H21O O4 . . 2_666 2.685(6) 0.820 1.874 169.4 no
O24 H24O O5 . . 2_756 2.632(6) 0.820 1.822 169.2 no
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C18 C1 C2 C3 -2.6(10) . . . .
C18 C1 C2 C19 179.5(6) . . . .
C1 C2 C3 C4 2.5(9) . . . .
C19 C2 C3 C4 -179.8(6) . . . .
C1 C2 C3 C26 179.0(6) . . . .
C19 C2 C3 C26 -3.3(10) . . . .
C2 C3 C4 C5 -0.4(9) . . . .
C26 C3 C4 C5 -177.0(6) . . . .
C3 C4 C5 C18 -1.8(9) . . . .
C3 C4 C5 C6 177.7(6) . . . .
C18 C5 C6 C7 172.6(6) . . . .
C4 C5 C6 C7 -7.0(9) . . . .
C18 C5 C6 C11 -8.0(9) . . . .
C4 C5 C6 C11 172.4(6) . . . .
C11 C6 C7 C8 -2.2(9) . . . .
C5 C6 C7 C8 177.2(6) . . . .
C6 C7 C8 C9 2.7(9) . . . .
C6 C7 C8 C33 -171.7(6) . . . .
C7 C8 C9 C10 -2.9(9) . . . .
C33 C8 C9 C10 171.2(6) . . . .
C7 C8 C9 C40 176.4(6) . . . .
C33 C8 C9 C40 -9.4(9) . . . .
C8 C9 C10 C11 3.0(9) . . . .
C40 C9 C10 C11 -176.4(6) . . . .
C9 C10 C11 C6 -2.6(9) . . . .
C9 C10 C11 C12 178.3(6) . . . .
C7 C6 C11 C10 2.0(8) . . . .
C5 C6 C11 C10 -177.4(6) . . . .
C7 C6 C11 C12 -178.8(5) . . . .
C5 C6 C11 C12 1.8(9) . . . .
C10 C11 C12 C13 0.8(9) . . . .
C6 C11 C12 C13 -178.3(6) . . . .
C10 C11 C12 C17 -175.7(6) . . . .
C6 C11 C12 C17 5.2(9) . . . .
C17 C12 C13 C14 -0.5(9) . . . .
C11 C12 C13 C14 -177.0(6) . . . .
C12 C13 C14 C15 -1.0(10) . . . .
C12 C13 C14 C47 174.9(6) . . . .
C13 C14 C15 C16 2.6(9) . . . .
C47 C14 C15 C16 -173.1(6) . . . .
C13 C14 C15 C54 -174.9(6) . . . .
C47 C14 C15 C54 9.5(9) . . . .
C14 C15 C16 C17 -2.7(9) . . . .
C54 C15 C16 C17 174.9(6) . . . .
C15 C16 C17 C12 1.1(9) . . . .
C15 C16 C17 C18 -175.7(6) . . . .
C13 C12 C17 C16 0.5(9) . . . .
C11 C12 C17 C16 177.2(5) . . . .
C13 C12 C17 C18 177.4(6) . . . .
C11 C12 C17 C18 -5.9(9) . . . .
C4 C5 C18 C1 1.7(9) . . . .
C6 C5 C18 C1 -177.8(6) . . . .
C4 C5 C18 C17 -173.1(6) . . . .
C6 C5 C18 C17 7.3(9) . . . .
C2 C1 C18 C5 0.5(10) . . . .
C2 C1 C18 C17 175.3(6) . . . .
C16 C17 C18 C5 176.4(6) . . . .
C12 C17 C18 C5 -0.4(9) . . . .
C16 C17 C18 C1 1.8(9) . . . .
C12 C17 C18 C1 -175.0(6) . . . .
C1 C2 C19 C24 127.0(6) . . . .
C3 C2 C19 C24 -50.6(9) . . . .
C1 C2 C19 C20 -49.0(8) . . . .
C3 C2 C19 C20 133.3(6) . . . .
C24 C19 C20 C21 0.7(10) . . . .
C2 C19 C20 C21 176.9(6) . . . .
C19 C20 C21 C22 -0.8(11) . . . .
C20 C21 C22 C23 -0.1(11) . . . .
C20 C21 C22 C25 175.1(8) . . . .
C21 C22 C23 C24 1.0(12) . . . .
C25 C22 C23 C24 -174.8(8) . . . .
C22 C23 C24 C19 -1.0(11) . . . .
C20 C19 C24 C23 0.1(9) . . . .
C2 C19 C24 C23 -175.9(6) . . . .
C21 C22 C25 O2 117.2(13) . . . .
C23 C22 C25 O2 -67.5(16) . . . .
C21 C22 C25 O1 -3.1(15) . . . .
C23 C22 C25 O1 172.1(10) . . . .
C4 C3 C26 C27 131.1(6) . . . .
C2 C3 C26 C27 -45.4(8) . . . .
C4 C3 C26 C31 -45.7(8) . . . .
C2 C3 C26 C31 137.8(6) . . . .
C31 C26 C27 C28 -1.2(8) . . . .
C3 C26 C27 C28 -178.0(5) . . . .
C26 C27 C28 C29 -1.0(8) . . . .
C27 C28 C29 C30 2.5(9) . . . .
C27 C28 C29 C32 -177.9(5) . . . .
C28 C29 C30 C31 -1.7(9) . . . .
C32 C29 C30 C31 178.7(5) . . . .
C29 C30 C31 C26 -0.5(8) . . . .
C27 C26 C31 C30 1.9(8) . . . .
C3 C26 C31 C30 178.9(5) . . . .
C30 C29 C32 O4 1.0(9) . . . .
C28 C29 C32 O4 -178.7(6) . . . .
C30 C29 C32 O3 -177.2(6) . . . .
C28 C29 C32 O3 3.2(8) . . . .
C7 C8 C33 C34 -51.1(8) . . . .
C9 C8 C33 C34 134.7(6) . . . .
C7 C8 C33 C38 123.8(6) . . . .
C9 C8 C33 C38 -50.4(8) . . . .
C38 C33 C34 C35 -0.6(9) . . . .
C8 C33 C34 C35 174.3(5) . . . .
C33 C34 C35 C36 0.6(9) . . . .
C34 C35 C36 C37 -0.7(9) . . . .
C34 C35 C36 C39 -179.6(6) . . . .
C35 C36 C37 C38 0.8(9) . . . .
C39 C36 C37 C38 179.7(6) . . . .
C36 C37 C38 C33 -0.7(9) . . . .
C34 C33 C38 C37 0.6(8) . . . .
C8 C33 C38 C37 -174.4(5) . . . .
C35 C36 C39 O5 -4.8(10) . . . .
C37 C36 C39 O5 176.4(6) . . . .
C35 C36 C39 O6 174.5(6) . . . .
C37 C36 C39 O6 -4.4(9) . . . .
C10 C9 C40 C45 -48.9(8) . . . .
C8 C9 C40 C45 131.7(6) . . . .
C10 C9 C40 C41 129.7(6) . . . .
C8 C9 C40 C41 -49.7(8) . . . .
C45 C40 C41 C42 -1.2(9) . . . .
C9 C40 C41 C42 -179.9(6) . . . .
C40 C41 C42 C43 -0.2(10) . . . .
C41 C42 C43 C44 1.7(10) . . . .
C41 C42 C43 C46 -176.6(6) . . . .
C42 C43 C44 C45 -1.6(9) . . . .
C46 C43 C44 C45 176.7(6) . . . .
C41 C40 C45 C44 1.3(9) . . . .
C9 C40 C45 C44 179.9(5) . . . .
C43 C44 C45 C40 0.1(9) . . . .
C42 C43 C46 O7 3.5(12) . . . .
C44 C43 C46 O7 -174.8(9) . . . .
C42 C43 C46 O8 -172.7(7) . . . .
C44 C43 C46 O8 9.1(10) . . . .
C13 C14 C47 C48 -130.5(6) . . . .
C15 C14 C47 C48 45.1(9) . . . .
C13 C14 C47 C52 43.2(8) . . . .
C15 C14 C47 C52 -141.2(6) . . . .
C52 C47 C48 C49 -1.3(8) . . . .
C14 C47 C48 C49 172.6(5) . . . .
C47 C48 C49 C50 0.9(9) . . . .
C48 C49 C50 C51 0.5(9) . . . .
C48 C49 C50 C53 180.0(5) . . . .
C49 C50 C51 C52 -1.6(9) . . . .
C53 C50 C51 C52 179.0(6) . . . .
C50 C51 C52 C47 1.2(10) . . . .
C48 C47 C52 C51 0.2(9) . . . .
C14 C47 C52 C51 -173.8(6) . . . .
C51 C50 C53 O10 178.9(6) . . . .
C49 C50 C53 O10 -0.6(9) . . . .
C51 C50 C53 O9 -1.5(9) . . . .
C49 C50 C53 O9 179.1(6) . . . .
C16 C15 C54 C59 -117.1(6) . . . .
C14 C15 C54 C59 60.4(8) . . . .
C16 C15 C54 C55 59.9(7) . . . .
C14 C15 C54 C55 -122.7(6) . . . .
C59 C54 C55 C56 -1.8(8) . . . .
C15 C54 C55 C56 -178.8(5) . . . .
C54 C55 C56 C57 3.3(8) . . . .
C55 C56 C57 C58 -1.3(8) . . . .
C55 C56 C57 C60 -180.0(5) . . . .
C56 C57 C58 C59 -2.1(8) . . . .
C60 C57 C58 C59 176.6(5) . . . .
C55 C54 C59 C58 -1.6(8) . . . .
C15 C54 C59 C58 175.3(5) . . . .
C57 C58 C59 C54 3.6(8) . . . .
C56 C57 C60 O12 15.9(8) . . . .
C58 C57 C60 O12 -162.8(6) . . . .
C56 C57 C60 O11 -163.5(5) . . . .
C58 C57 C60 O11 17.9(8) . . . .
C78 C61 C62 C63 -1.1(9) . . . .
C78 C61 C62 C79 -179.7(6) . . . .
C61 C62 C63 C64 3.0(9) . . . .
C79 C62 C63 C64 -178.3(6) . . . .
C61 C62 C63 C86 -172.8(6) . . . .
C79 C62 C63 C86 5.9(10) . . . .
C62 C63 C64 C65 -3.8(9) . . . .
C86 C63 C64 C65 172.2(6) . . . .
C63 C64 C65 C78 2.5(9) . . . .
C63 C64 C65 C66 -175.7(6) . . . .
C64 C65 C66 C67 0.4(9) . . . .
C78 C65 C66 C67 -177.7(6) . . . .
C64 C65 C66 C71 -179.8(5) . . . .
C78 C65 C66 C71 2.0(8) . . . .
C71 C66 C67 C68 -1.4(9) . . . .
C65 C66 C67 C68 178.3(6) . . . .
C66 C67 C68 C69 0.2(9) . . . .
C66 C67 C68 C93 -177.9(5) . . . .
C67 C68 C69 C70 1.0(8) . . . .
C93 C68 C69 C70 178.9(6) . . . .
C67 C68 C69 C100 178.0(6) . . . .
C93 C68 C69 C100 -4.0(9) . . . .
C68 C69 C70 C71 -0.9(9) . . . .
C100 C69 C70 C71 -178.1(6) . . . .
C69 C70 C71 C66 -0.3(9) . . . .
C69 C70 C71 C72 -179.3(6) . . . .
C67 C66 C71 C70 1.4(8) . . . .
C65 C66 C71 C70 -178.3(5) . . . .
C67 C66 C71 C72 -179.5(5) . . . .
C65 C66 C71 C72 0.8(8) . . . .
C70 C71 C72 C73 -3.4(9) . . . .
C66 C71 C72 C73 177.6(5) . . . .
C70 C71 C72 C77 175.0(6) . . . .
C66 C71 C72 C77 -4.1(8) . . . .
C77 C72 C73 C74 -1.6(9) . . . .
C71 C72 C73 C74 176.8(6) . . . .
C72 C73 C74 C75 0.3(9) . . . .
C72 C73 C74 C107 -174.0(5) . . . .
C73 C74 C75 C76 0.9(9) . . . .
C107 C74 C75 C76 174.8(6) . . . .
C73 C74 C75 C114 179.3(6) . . . .
C107 C74 C75 C114 -6.8(9) . . . .
C74 C75 C76 C77 -0.7(9) . . . .
C114 C75 C76 C77 -179.2(6) . . . .
C75 C76 C77 C72 -0.6(9) . . . .
C75 C76 C77 C78 178.1(6) . . . .
C73 C72 C77 C76 1.7(8) . . . .
C71 C72 C77 C76 -176.7(5) . . . .
C73 C72 C77 C78 -177.0(5) . . . .
C71 C72 C77 C78 4.6(8) . . . .
C64 C65 C78 C61 -0.3(8) . . . .
C66 C65 C78 C61 177.9(5) . . . .
C64 C65 C78 C77 -179.7(5) . . . .
C66 C65 C78 C77 -1.5(8) . . . .
C62 C61 C78 C65 -0.3(9) . . . .
C62 C61 C78 C77 179.1(6) . . . .
C76 C77 C78 C65 179.6(6) . . . .
C72 C77 C78 C65 -1.8(8) . . . .
C76 C77 C78 C61 0.2(9) . . . .
C72 C77 C78 C61 178.8(6) . . . .
C61 C62 C79 C80 43.2(8) . . . .
C63 C62 C79 C80 -135.5(6) . . . .
C61 C62 C79 C84 -137.4(6) . . . .
C63 C62 C79 C84 43.9(8) . . . .
C84 C79 C80 C81 -1.4(9) . . . .
C62 C79 C80 C81 178.0(5) . . . .
C79 C80 C81 C82 -0.6(10) . . . .
C80 C81 C82 C83 1.8(9) . . . .
C80 C81 C82 C85 -178.9(6) . . . .
C81 C82 C83 C84 -1.0(9) . . . .
C85 C82 C83 C84 179.7(5) . . . .
C82 C83 C84 C79 -1.0(9) . . . .
C80 C79 C84 C83 2.2(8) . . . .
C62 C79 C84 C83 -177.2(5) . . . .
C83 C82 C85 O14 -5.8(9) . . . .
C81 C82 C85 O14 174.9(6) . . . .
C83 C82 C85 O13 173.6(6) . . . .
C81 C82 C85 O13 -5.6(9) . . . .
C64 C63 C86 C91 53.9(8) . . . .
C62 C63 C86 C91 -130.2(6) . . . .
C64 C63 C86 C87 -122.8(6) . . . .
C62 C63 C86 C87 53.1(8) . . . .
C91 C86 C87 C88 0.2(8) . . . .
C63 C86 C87 C88 177.0(5) . . . .
C86 C87 C88 C89 -0.1(8) . . . .
C87 C88 C89 C90 0.1(8) . . . .
C87 C88 C89 C92 179.2(5) . . . .
C88 C89 C90 C91 -0.3(8) . . . .
C92 C89 C90 C91 -179.4(5) . . . .
C87 C86 C91 C90 -0.4(7) . . . .
C63 C86 C91 C90 -177.1(5) . . . .
C89 C90 C91 C86 0.4(8) . . . .
C90 C89 C92 O15 -4.7(8) . . . .
C88 C89 C92 O15 176.1(6) . . . .
C90 C89 C92 O16 173.1(6) . . . .
C88 C89 C92 O16 -6.0(8) . . . .
C67 C68 C93 C94 -57.8(7) . . . .
C69 C68 C93 C94 124.2(6) . . . .
C67 C68 C93 C98 118.8(6) . . . .
C69 C68 C93 C98 -59.2(8) . . . .
C98 C93 C94 C95 2.6(8) . . . .
C68 C93 C94 C95 179.3(5) . . . .
C93 C94 C95 C96 -2.2(8) . . . .
C94 C95 C96 C97 0.4(8) . . . .
C94 C95 C96 C99 179.8(5) . . . .
C95 C96 C97 C98 1.0(8) . . . .
C99 C96 C97 C98 -178.4(5) . . . .
C96 C97 C98 C93 -0.6(8) . . . .
C94 C93 C98 C97 -1.2(8) . . . .
C68 C93 C98 C97 -177.8(5) . . . .
C97 C96 C99 O17 165.5(6) . . . .
C95 C96 C99 O17 -13.9(8) . . . .
C97 C96 C99 O18 -12.5(8) . . . .
C95 C96 C99 O18 168.0(5) . . . .
C70 C69 C100 C101 130.9(6) . . . .
C68 C69 C100 C101 -46.1(8) . . . .
C70 C69 C100 C105 -45.1(8) . . . .
C68 C69 C100 C105 137.9(6) . . . .
C105 C100 C101 C102 -2.3(9) . . . .
C69 C100 C101 C102 -178.4(5) . . . .
C100 C101 C102 C103 1.5(9) . . . .
C101 C102 C103 C104 -0.6(9) . . . .
C101 C102 C103 C106 -179.0(6) . . . .
C102 C103 C104 C105 0.4(9) . . . .
C106 C103 C104 C105 178.9(6) . . . .
C103 C104 C105 C100 -1.2(9) . . . .
C101 C100 C105 C104 2.1(9) . . . .
C69 C100 C105 C104 178.2(5) . . . .
C102 C103 C106 O20 -178.5(6) . . . .
C104 C103 C106 O20 3.0(10) . . . .
C102 C103 C106 O19 1.8(9) . . . .
C104 C103 C106 O19 -176.7(6) . . . .
C73 C74 C107 C112 126.3(6) . . . .
C75 C74 C107 C112 -47.7(8) . . . .
C73 C74 C107 C108 -49.3(8) . . . .
C75 C74 C107 C108 136.7(6) . . . .
C112 C107 C108 C109 -0.5(8) . . . .
C74 C107 C108 C109 175.2(5) . . . .
C107 C108 C109 C110 -0.4(8) . . . .
C108 C109 C110 C111 0.8(8) . . . .
C108 C109 C110 C113 178.5(5) . . . .
C109 C110 C111 C112 -0.4(8) . . . .
C113 C110 C111 C112 -178.1(5) . . . .
C110 C111 C112 C107 -0.5(8) . . . .
C108 C107 C112 C111 0.9(8) . . . .
C74 C107 C112 C111 -174.7(5) . . . .
C111 C110 C113 O22 4.5(9) . . . .
C109 C110 C113 O22 -173.2(6) . . . .
C111 C110 C113 O21 -175.5(5) . . . .
C109 C110 C113 O21 6.8(8) . . . .
C76 C75 C114 C119 123.0(6) . . . .
C74 C75 C114 C119 -55.4(8) . . . .
C76 C75 C114 C115 -55.3(8) . . . .
C74 C75 C114 C115 126.3(6) . . . .
C119 C114 C115 C116 -1.2(8) . . . .
C75 C114 C115 C116 177.2(5) . . . .
C114 C115 C116 C117 -0.9(9) . . . .
C115 C116 C117 C118 2.3(9) . . . .
C115 C116 C117 C120 -179.9(6) . . . .
C116 C117 C118 C119 -1.7(9) . . . .
C120 C117 C118 C119 -179.5(6) . . . .
C115 C114 C119 C118 1.8(8) . . . .
C75 C114 C119 C118 -176.6(5) . . . .
C117 C118 C119 C114 -0.3(9) . . . .
C118 C117 C120 O23 -5.5(9) . . . .
C116 C117 C120 O23 176.8(6) . . . .
C118 C117 C120 O24 173.9(6) . . . .
C116 C117 C120 O24 -3.9(9) . . . .
C159 C121 C122 C123 2.7(15) . . . .
C121 C122 C123 C124 -2.5(15) . . . .
C122 C123 C124 C160 0.4(14) . . . .
C126 O26 C125 O25 1.5(10) . . . .
C126 O26 C125 C160 179.6(6) . . . .
C132 C127 C128 C129 -1.3(13) . . . .
C133 C127 C128 C129 -178.2(8) . . . .
C127 C128 C129 C130 -0.9(14) . . . .
C128 C129 C130 C131 2.3(14) . . . .
C129 C130 C131 C132 -1.6(15) . . . .
C128 C127 C132 C131 1.9(13) . . . .
C133 C127 C132 C131 179.0(9) . . . .
C130 C131 C132 C127 -0.4(15) . . . .
C134 O28 C133 O27 -7.7(14) . . . .
C134 O28 C133 C127 172.3(9) . . . .
C132 C127 C133 O27 5.0(14) . . . .
C128 C127 C133 O27 -178.0(10) . . . .
C132 C127 C133 O28 -174.9(8) . . . .
C128 C127 C133 O28 2.0(12) . . . .
C140 C135 C136 C137 -1.5(13) . . . .
C141 C135 C136 C137 180.0(8) . . . .
C135 C136 C137 C138 2.4(16) . . . .
C136 C137 C138 C139 -2.8(17) . . . .
C137 C138 C139 C140 2.3(19) . . . .
C136 C135 C140 C139 1.2(15) . . . .
C141 C135 C140 C139 179.6(10) . . . .
C138 C139 C140 C135 -1.6(19) . . . .
C142 O30 C141 O29 -1.3(15) . . . .
C142 O30 C141 C135 178.6(11) . . . .
C136 C135 C141 O29 7.9(11) . . . .
C140 C135 C141 O29 -170.5(8) . . . .
C136 C135 C141 O30 -172.1(8) . . . .
C140 C135 C141 O30 9.5(11) . . . .
C149 C143 C144 C145 -174.4(14) . . . .
C148 C143 C144 C145 -3.4(18) . . . .
C143 C144 C145 C146 3(2) . . . .
C144 C145 C146 C147 -1(3) . . . .
C145 C146 C147 C148 0(2) . . . .
C146 C147 C148 C143 -0.8(18) . . . .
C149 C143 C148 C147 173.9(11) . . . .
C144 C143 C148 C147 2.5(16) . . . .
C148 C143 C149 O32 172.8(14) . . . .
C144 C143 C149 O32 -16(2) . . . .
C148 C143 C149 O31 1.2(19) . . . .
C144 C143 C149 O31 172.8(12) . . . .
C150 O31 C149 O32 11(2) . . . .
C150 O31 C149 C143 -176.9(13) . . . .
C156 C151 C152 C153 -2.4(12) . . . .
C157 C151 C152 C153 177.8(7) . . . .
C151 C152 C153 C154 3.5(14) . . . .
C152 C153 C154 C155 -1.2(14) . . . .
C153 C154 C155 C156 -2.1(13) . . . .
C154 C155 C156 C151 3.0(11) . . . .
C152 C151 C156 C155 -0.8(10) . . . .
C157 C151 C156 C155 179.0(6) . . . .
C158 O34 C157 O33 -4.7(11) . . . .
C158 O34 C157 C151 175.6(6) . . . .
C152 C151 C157 O33 23.1(10) . . . .
C156 C151 C157 O33 -156.6(7) . . . .
C152 C151 C157 O34 -157.1(7) . . . .
C156 C151 C157 O34 23.1(9) . . . .
C122 C121 C159 C160 -0.7(14) . . . .
C121 C159 C160 C124 -1.5(11) . . . .
C121 C159 C160 C125 179.2(7) . . . .
C123 C124 C160 C159 1.6(12) . . . .
C123 C124 C160 C125 -179.0(7) . . . .
O25 C125 C160 C159 174.0(7) . . . .
O26 C125 C160 C159 -4.2(9) . . . .
O25 C125 C160 C124 -5.4(10) . . . .
O26 C125 C160 C124 176.4(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 -0.015 0.774 0.500 1116 262 ' '
2 0.046 0.341 0.982 11 1 ' '
3 0.067 0.774 0.182 7 1 ' '
4 0.500 0.000 0.000 592 153 ' '
5 0.953 0.659 0.018 11 0 ' '
6 0.933 0.226 0.818 7 0 ' '
