#------------------------------------------------------------------------------
#$Date: 2017-02-17 08:57:54 +0200 (Fri, 17 Feb 2017) $
#$Revision: 192220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/84/7118403.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_7118403
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         'C60 H36 O12'
_chemical_formula_sum            'C60 H36 O12'
_chemical_formula_weight         948.93
_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
;
2015-10-15 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.3620(13)
_cell_angle_beta                 98.9655(11)
_cell_angle_gamma                105.8050(10)
_cell_formula_units_Z            4
_cell_length_a                   15.4431(3)
_cell_length_b                   20.9868(4)
_cell_length_c                   28.0527(6)
_cell_measurement_reflns_used    87842
_cell_measurement_temperature    273
_cell_measurement_theta_max      0.43
_cell_measurement_theta_min      13.07
_cell_volume                     8275.7(3)
_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      273
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_laue_measured_fraction_full 0.965
_diffrn_reflns_laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87842
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.150
_diffrn_reflns_theta_max         26.150
_diffrn_reflns_theta_min         0.864
_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    0.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.489
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         22359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1273
_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          0.3619
_refine_ls_wR_factor_ref         0.3890
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                14878
_reflns_number_total             22359
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc07690k2.cif
_cod_data_source_block           1_2D2
_cod_database_code               7118403
_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 0.5148(3) 0.1969(2) 0.1469(2) 0.1426(19) Uani 1 1 d . . . . .
H1O H 0.4840 0.1568 0.1430 0.171 Uiso 1 1 calc R U . . .
O2 O 0.6280(2) 0.16174(19) 0.1781(2) 0.1350(18) Uani 1 1 d . . . . .
O3 O 0.6375(2) 0.5453(2) 0.38900(14) 0.1016(12) Uani 1 1 d . . . . .
O4 O 0.5477(3) 0.5676(3) 0.33195(15) 0.154(2) Uani 1 1 d . . . . .
H4O H 0.5166 0.5672 0.3531 0.185 Uiso 1 1 calc R U . . .
O5 O 1.0146(3) 1.04709(18) 0.32875(16) 0.1241(16) Uani 1 1 d . . . . .
H5O H 1.0225 1.0850 0.3482 0.149 Uiso 1 1 calc R U . . .
O6 O 1.1607(3) 1.0706(2) 0.36788(19) 0.1395(18) Uani 1 1 d . . . . .
O7 O 1.4020(3) 1.0750(2) 0.1435(2) 0.1460(19) Uani 1 1 d . . . . .
O8 O 1.5168(3) 1.03929(19) 0.1721(2) 0.1365(18) Uani 1 1 d . . . . .
H8O H 1.5472 1.0770 0.1704 0.164 Uiso 1 1 calc R U . . .
O9 O 1.5202(2) 0.5534(2) -0.05191(13) 0.1181(15) Uani 1 1 d . . . . .
H9O H 1.5524 0.5548 -0.0725 0.142 Uiso 1 1 calc R U . . .
O10 O 1.4097(2) 0.5045(2) -0.12129(14) 0.1018(12) Uani 1 1 d . . . . .
O11 O 1.0190(3) 0.15416(18) -0.09666(17) 0.1259(17) Uani 1 1 d . . . . .
O12 O 1.1642(3) 0.17813(17) -0.05662(16) 0.1244(16) Uani 1 1 d . . . . .
H12O H 1.1578 0.1406 -0.0762 0.149 Uiso 1 1 calc R U . . .
O13 O 0.9802(3) 0.82988(17) 0.61734(15) 0.1088(13) Uani 1 1 d . . . . .
O14 O 0.8377(3) 0.81209(19) 0.57485(17) 0.1368(18) Uani 1 1 d . . . . .
H14O H 0.8415 0.8456 0.5979 0.164 Uiso 1 1 calc R U . . .
O15 O 0.5733(3) 0.4484(3) 0.61248(15) 0.143(2) Uani 1 1 d . . . . .
O16 O 0.4701(2) 0.4392(3) 0.54615(14) 0.1181(15) Uani 1 1 d . . . . .
H16O H 0.4377 0.4392 0.5667 0.142 Uiso 1 1 calc R U . . .
O17 O 0.4738(3) -0.0382(2) 0.3039(2) 0.1451(19) Uani 1 1 d . . . . .
H17O H 0.4438 -0.0737 0.3090 0.174 Uiso 1 1 calc R U . . .
O18 O 0.5866(4) -0.0606(3) 0.3487(3) 0.186(3) Uani 1 1 d . . . . .
O19 O 0.8394(3) -0.0586(2) 0.11314(19) 0.144(2) Uani 1 1 d . . . . .
O20 O 0.9885(3) -0.02951(18) 0.14993(17) 0.1281(16) Uani 1 1 d . . . . .
H20O H 0.9830 -0.0661 0.1294 0.154 Uiso 1 1 calc R U . . .
O21 O 1.3677(2) 0.4592(2) 0.11324(14) 0.1118(14) Uani 1 1 d . . . . .
O22 O 1.4773(2) 0.4979(3) 0.18157(14) 0.144(2) Uani 1 1 d . . . . .
H22O H 1.5092 0.5025 0.1610 0.173 Uiso 1 1 calc R U . . .
O23 O 1.4613(4) 0.8302(3) 0.3581(3) 0.207(3) Uani 1 1 d . . . . .
H23O H 1.4912 0.8674 0.3552 0.249 Uiso 1 1 calc R U . . .
O24 O 1.3636(3) 0.83880(19) 0.2975(2) 0.1258(16) Uani 1 1 d . . . . .
C1 C 0.9207(2) 0.46992(16) 0.14920(14) 0.0536(10) Uani 1 1 d . . . . .
H1 H 0.9209 0.4276 0.1296 0.064 Uiso 1 1 calc R U . . .
C2 C 0.8604(2) 0.46961(17) 0.18071(14) 0.0499(9) Uani 1 1 d . . . . .
C3 C 0.8595(2) 0.53332(17) 0.21086(14) 0.0516(9) Uani 1 1 d . . . . .
C4 C 0.9186(2) 0.59385(17) 0.20651(14) 0.0557(10) Uani 1 1 d . . . . .
H4 H 0.9170 0.6359 0.2256 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9805(2) 0.59462(16) 0.17473(13) 0.0476(9) Uani 1 1 d . . . . .
C6 C 1.0445(2) 0.65891(16) 0.17280(14) 0.0501(9) Uani 1 1 d . . . . .
C7 C 1.0437(3) 0.72375(17) 0.19991(15) 0.0612(11) Uani 1 1 d . . . . .
H7 H 0.9985 0.7249 0.2182 0.073 Uiso 1 1 calc R U . . .
C8 C 1.1051(3) 0.78570(17) 0.20122(15) 0.0592(11) Uani 1 1 d . . . . .
C9 C 1.1727(3) 0.78391(16) 0.17235(15) 0.0571(10) Uani 1 1 d . . . . .
C10 C 1.1733(2) 0.72037(16) 0.14453(15) 0.0559(10) Uani 1 1 d . . . . .
H10 H 1.2172 0.7195 0.1254 0.067 Uiso 1 1 calc R U . . .
C11 C 1.1112(2) 0.65714(16) 0.14379(13) 0.0480(9) Uani 1 1 d . . . . .
C12 C 1.1101(2) 0.59132(16) 0.11175(14) 0.0477(9) Uani 1 1 d . . . . .
C13 C 1.1713(2) 0.58689(17) 0.08024(14) 0.0546(10) Uani 1 1 d . . . . .
H13 H 1.2152 0.6276 0.0808 0.065 Uiso 1 1 calc R U . . .
C14 C 1.1704(2) 0.52628(17) 0.04871(14) 0.0519(9) Uani 1 1 d . . . . .
C15 C 1.1032(2) 0.46421(17) 0.04658(14) 0.0511(9) Uani 1 1 d . . . . .
C16 C 1.0415(2) 0.46770(16) 0.07751(14) 0.0533(10) Uani 1 1 d . . . . .
H16 H 0.9964 0.4270 0.0759 0.064 Uiso 1 1 calc R U . . .
C17 C 1.0438(2) 0.52936(15) 0.11083(14) 0.0470(9) Uani 1 1 d . . . . .
C18 C 0.9817(2) 0.53036(16) 0.14509(13) 0.0471(9) Uani 1 1 d . . . . .
C19 C 0.7939(2) 0.40271(17) 0.17883(15) 0.0546(10) Uani 1 1 d . . . . .
C20 C 0.6999(3) 0.3912(2) 0.1657(2) 0.0906(15) Uani 1 1 d . . . . .
H20 H 0.6787 0.4272 0.1609 0.109 Uiso 1 1 calc R U . . .
C21 C 0.6372(3) 0.3279(2) 0.1598(2) 0.0963(17) Uani 1 1 d . . . . .
H21 H 0.5742 0.3203 0.1488 0.116 Uiso 1 1 calc R U . . .
C22 C 0.6686(3) 0.2746(2) 0.17031(19) 0.0741(13) Uani 1 1 d . . . . .
C23 C 0.7589(3) 0.2881(2) 0.1872(2) 0.0995(18) Uani 1 1 d . . . . .
H23 H 0.7803 0.2543 0.1964 0.119 Uiso 1 1 calc R U . . .
C24 C 0.8215(3) 0.3516(2) 0.1914(2) 0.0949(17) Uani 1 1 d . . . . .
H24 H 0.8843 0.3594 0.2031 0.114 Uiso 1 1 calc R U . . .
C25 C 0.6011(4) 0.2056(2) 0.1641(2) 0.0914(16) Uani 1 1 d . . . . .
C26 C 0.7984(2) 0.53876(18) 0.24604(14) 0.0508(9) Uani 1 1 d . . . . .
C27 C 0.7308(3) 0.5708(3) 0.23882(19) 0.0909(15) Uani 1 1 d . . . . .
H27 H 0.7251 0.5893 0.2119 0.109 Uiso 1 1 calc R U . . .
C28 C 0.6720(3) 0.5752(3) 0.2715(2) 0.0989(17) Uani 1 1 d . . . . .
H28 H 0.6254 0.5947 0.2656 0.119 Uiso 1 1 calc R U . . .
C29 C 0.6839(3) 0.5501(2) 0.31321(15) 0.0667(12) Uani 1 1 d . . . . .
C30 C 0.7548(3) 0.5263(3) 0.32282(17) 0.0811(14) Uani 1 1 d . . . . .
H30 H 0.7675 0.5146 0.3526 0.097 Uiso 1 1 calc R U . . .
C31 C 0.8096(3) 0.5189(3) 0.28812(19) 0.0872(15) Uani 1 1 d . . . . .
H31 H 0.8559 0.4994 0.2944 0.105 Uiso 1 1 calc R U . . .
C32 C 0.6205(3) 0.5536(3) 0.3473(2) 0.0797(14) Uani 1 1 d . . . . .
C33 C 1.1018(3) 0.85036(18) 0.23434(16) 0.0657(12) Uani 1 1 d . . . . .
C34 C 1.1769(3) 0.8940(2) 0.27198(19) 0.0840(15) Uani 1 1 d . . . . .
H34 H 1.2322 0.8840 0.2754 0.101 Uiso 1 1 calc R U . . .
C35 C 1.1716(4) 0.9514(2) 0.3043(2) 0.0957(17) Uani 1 1 d . . . . .
H35 H 1.2229 0.9791 0.3301 0.115 Uiso 1 1 calc R U . . .
C36 C 1.0926(3) 0.9692(2) 0.2996(2) 0.0859(15) Uani 1 1 d . . . . .
C37 C 1.0160(4) 0.9270(2) 0.2626(2) 0.1003(18) Uani 1 1 d . . . . .
H37 H 0.9613 0.9379 0.2593 0.120 Uiso 1 1 calc R U . . .
C38 C 1.0209(3) 0.8678(2) 0.2300(2) 0.0865(15) Uani 1 1 d . . . . .
H38 H 0.9691 0.8393 0.2049 0.104 Uiso 1 1 calc R U . . .
C39 C 1.0891(4) 1.0332(2) 0.3339(2) 0.0984(18) Uani 1 1 d . . . . .
C40 C 1.2394(3) 0.84813(17) 0.16924(16) 0.0630(11) Uani 1 1 d . . . . .
C41 C 1.3339(3) 0.8594(2) 0.18100(19) 0.0779(13) Uani 1 1 d . . . . .
H41 H 1.3562 0.8271 0.1920 0.093 Uiso 1 1 calc R U . . .
C42 C 1.3952(3) 0.9182(2) 0.1765(2) 0.0886(15) Uani 1 1 d . . . . .
H42 H 1.4583 0.9246 0.1839 0.106 Uiso 1 1 calc R U . . .
C43 C 1.3642(3) 0.9671(2) 0.1614(2) 0.0810(14) Uani 1 1 d . . . . .
C44 C 1.2717(3) 0.9560(2) 0.1495(2) 0.0973(17) Uani 1 1 d . . . . .
H44 H 1.2501 0.9888 0.1386 0.117 Uiso 1 1 calc R U . . .
C45 C 1.2091(3) 0.8975(2) 0.1529(2) 0.0846(14) Uani 1 1 d . . . . .
H45 H 1.1461 0.8911 0.1443 0.102 Uiso 1 1 calc R U . . .
C46 C 1.4308(4) 1.0311(2) 0.1586(2) 0.0955(17) Uani 1 1 d . . . . .
C47 C 1.2377(3) 0.52726(18) 0.01603(14) 0.0543(10) Uani 1 1 d . . . . .
C48 C 1.2092(3) 0.4994(2) -0.03635(15) 0.0642(11) Uani 1 1 d . . . . .
H48 H 1.1464 0.4797 -0.0517 0.077 Uiso 1 1 calc R U . . .
C49 C 1.2734(3) 0.5008(2) -0.06535(16) 0.0687(12) Uani 1 1 d . . . . .
H49 H 1.2536 0.4819 -0.1001 0.082 Uiso 1 1 calc R U . . .
C50 C 1.3669(3) 0.5302(2) -0.04329(16) 0.0659(11) Uani 1 1 d . . . . .
C51 C 1.3948(3) 0.5587(2) 0.00750(17) 0.0758(13) Uani 1 1 d . . . . .
H51 H 1.4577 0.5789 0.0224 0.091 Uiso 1 1 calc R U . . .
C52 C 1.3320(3) 0.5584(2) 0.03743(16) 0.0699(12) Uani 1 1 d . . . . .
H52 H 1.3526 0.5791 0.0720 0.084 Uiso 1 1 calc R U . . .
C53 C 1.4352(3) 0.5300(2) -0.07482(19) 0.0743(13) Uani 1 1 d . . . . .
C54 C 1.0999(2) 0.39474(17) 0.01600(14) 0.0524(9) Uani 1 1 d . . . . .
C55 C 1.0191(3) 0.34931(19) -0.01821(16) 0.0678(12) Uani 1 1 d . . . . .
H55 H 0.9666 0.3628 -0.0231 0.081 Uiso 1 1 calc R U . . .
C56 C 1.0163(3) 0.2846(2) -0.04483(18) 0.0784(14) Uani 1 1 d . . . . .
H56 H 0.9624 0.2550 -0.0680 0.094 Uiso 1 1 calc R U . . .
C57 C 1.0934(3) 0.2635(2) -0.03724(16) 0.0691(12) Uani 1 1 d . . . . .
C58 C 1.1738(3) 0.3081(2) -0.00379(17) 0.0702(12) Uani 1 1 d . . . . .
H58 H 1.2262 0.2945 0.0012 0.084 Uiso 1 1 calc R U . . .
C59 C 1.1761(3) 0.37394(18) 0.02256(15) 0.0623(11) Uani 1 1 d . . . . .
H59 H 1.2305 0.4041 0.0450 0.075 Uiso 1 1 calc R U . . .
C60 C 1.0899(3) 0.1941(2) -0.0660(2) 0.0876(16) Uani 1 1 d . . . . .
C61 C 0.9531(2) 0.47372(15) 0.38746(13) 0.0452(9) Uani 1 1 d . . . . .
C62 C 0.9569(2) 0.53219(16) 0.42486(14) 0.0503(9) Uani 1 1 d . . . . .
H62 H 1.0041 0.5733 0.4296 0.060 Uiso 1 1 calc R U . . .
C63 C 0.8941(2) 0.53213(17) 0.45520(14) 0.0500(9) Uani 1 1 d . . . . .
C64 C 0.8229(2) 0.46878(17) 0.44775(13) 0.0511(9) Uani 1 1 d . . . . .
C65 C 0.8195(2) 0.41099(16) 0.41170(14) 0.0527(10) Uani 1 1 d . . . . .
H65 H 0.7725 0.3699 0.4071 0.063 Uiso 1 1 calc R U . . .
C66 C 0.8836(2) 0.41106(16) 0.38164(14) 0.0483(9) Uani 1 1 d . . . . .
C67 C 0.8818(2) 0.34715(16) 0.34569(14) 0.0520(10) Uani 1 1 d . . . . .
C68 C 0.8183(3) 0.28340(16) 0.34112(15) 0.0593(11) Uani 1 1 d . . . . .
H68 H 0.7725 0.2824 0.3592 0.071 Uiso 1 1 calc R U . . .
C69 C 0.8196(3) 0.22150(17) 0.31119(16) 0.0601(11) Uani 1 1 d . . . . .
C70 C 0.8888(3) 0.22331(17) 0.28250(16) 0.0615(11) Uani 1 1 d . . . . .
C71 C 0.9499(3) 0.28630(17) 0.28637(15) 0.0593(11) Uani 1 1 d . . . . .
H71 H 0.9951 0.2874 0.2679 0.071 Uiso 1 1 calc R U . . .
C72 C 0.9487(2) 0.34935(16) 0.31646(13) 0.0491(9) Uani 1 1 d . . . . .
C73 C 1.0133(2) 0.41583(16) 0.31870(13) 0.0472(9) Uani 1 1 d . . . . .
C74 C 1.0743(2) 0.42067(17) 0.28599(15) 0.0571(10) Uani 1 1 d . . . . .
H74 H 1.0731 0.3804 0.2631 0.069 Uiso 1 1 calc R U . . .
C75 C 1.1355(2) 0.48257(17) 0.28664(13) 0.0513(9) Uani 1 1 d . . . . .
C76 C 1.1380(2) 0.54368(17) 0.32147(14) 0.0505(9) Uani 1 1 d . . . . .
C77 C 1.0789(2) 0.53912(16) 0.35367(14) 0.0507(9) Uani 1 1 d . . . . .
H77 H 1.0807 0.5796 0.3766 0.061 Uiso 1 1 calc R U . . .
C78 C 1.0168(2) 0.47678(15) 0.35353(13) 0.0448(9) Uani 1 1 d . . . . .
C79 C 0.8981(3) 0.59808(17) 0.48995(14) 0.0539(10) Uani 1 1 d . . . . .
C80 C 0.9767(3) 0.6393(2) 0.52702(16) 0.0648(11) Uani 1 1 d . . . . .
H80 H 1.0279 0.6242 0.5314 0.078 Uiso 1 1 calc R U . . .
C81 C 0.9802(3) 0.7026(2) 0.55773(17) 0.0742(13) Uani 1 1 d . . . . .
H81 H 1.0333 0.7291 0.5827 0.089 Uiso 1 1 calc R U . . .
C82 C 0.9066(3) 0.7260(2) 0.55144(17) 0.0739(13) Uani 1 1 d . . . . .
C83 C 0.8274(3) 0.6855(2) 0.51509(18) 0.0797(14) Uani 1 1 d . . . . .
H83 H 0.7764 0.7009 0.5111 0.096 Uiso 1 1 calc R U . . .
C84 C 0.8232(3) 0.6226(2) 0.48478(16) 0.0699(12) Uani 1 1 d . . . . .
H84 H 0.7694 0.5960 0.4604 0.084 Uiso 1 1 calc R U . . .
C85 C 0.9100(4) 0.7941(2) 0.5834(2) 0.0934(17) Uani 1 1 d . . . . .
C86 C 0.7530(3) 0.46350(18) 0.47901(15) 0.0556(10) Uani 1 1 d . . . . .
C87 C 0.6600(3) 0.4371(2) 0.45583(16) 0.0687(12) Uani 1 1 d . . . . .
H87 H 0.6413 0.4227 0.4208 0.082 Uiso 1 1 calc R U . . .
C88 C 0.5935(3) 0.4318(3) 0.48491(18) 0.0796(13) Uani 1 1 d . . . . .
H88 H 0.5309 0.4155 0.4692 0.095 Uiso 1 1 calc R U . . .
C89 C 0.6208(3) 0.4506(2) 0.53661(17) 0.0691(12) Uani 1 1 d . . . . .
C90 C 0.7139(3) 0.4752(2) 0.55971(16) 0.0681(11) Uani 1 1 d . . . . .
H90 H 0.7323 0.4873 0.5946 0.082 Uiso 1 1 calc R U . . .
C91 C 0.7800(3) 0.4822(2) 0.53187(15) 0.0611(11) Uani 1 1 d . . . . .
H91 H 0.8425 0.4993 0.5480 0.073 Uiso 1 1 calc R U . . .
C92 C 0.5517(3) 0.4473(3) 0.5679(2) 0.0875(15) Uani 1 1 d . . . . .
C93 C 0.7529(3) 0.15616(18) 0.31207(18) 0.0725(13) Uani 1 1 d . . . . .
C94 C 0.6580(3) 0.1439(2) 0.2978(2) 0.0947(16) Uani 1 1 d . . . . .
H94 H 0.6365 0.1759 0.2859 0.114 Uiso 1 1 calc R U . . .
C95 C 0.5956(4) 0.0849(3) 0.3010(3) 0.1074(19) Uani 1 1 d . . . . .
H95 H 0.5324 0.0770 0.2908 0.129 Uiso 1 1 calc R U . . .
C96 C 0.6272(4) 0.0371(2) 0.3195(3) 0.1012(18) Uani 1 1 d . . . . .
C97 C 0.7189(4) 0.0492(3) 0.3336(3) 0.125(2) Uani 1 1 d . . . . .
H97 H 0.7400 0.0169 0.3455 0.150 Uiso 1 1 calc R U . . .
C98 C 0.7824(4) 0.1079(2) 0.3310(3) 0.112(2) Uani 1 1 d . . . . .
H98 H 0.8454 0.1154 0.3419 0.135 Uiso 1 1 calc R U . . .
C99 C 0.5579(5) -0.0247(3) 0.3230(3) 0.114(2) Uani 1 1 d . . . . .
C100 C 0.8945(3) 0.15995(18) 0.24831(17) 0.0687(12) Uani 1 1 d . . . . .
C101 C 0.8175(3) 0.1147(2) 0.2110(2) 0.0851(15) Uani 1 1 d . . . . .
H101 H 0.7609 0.1227 0.2089 0.102 Uiso 1 1 calc R U . . .
C102 C 0.8246(4) 0.0584(2) 0.1773(2) 0.0957(17) Uani 1 1 d . . . . .
H102 H 0.7732 0.0299 0.1518 0.115 Uiso 1 1 calc R U . . .
C103 C 0.9061(3) 0.0433(2) 0.1804(2) 0.0882(15) Uani 1 1 d . . . . .
C104 C 0.9824(4) 0.0882(2) 0.2169(2) 0.0933(16) Uani 1 1 d . . . . .
H104 H 1.0386 0.0796 0.2192 0.112 Uiso 1 1 calc R U . . .
C105 C 0.9765(3) 0.1459(2) 0.25014(19) 0.0848(15) Uani 1 1 d . . . . .
H105 H 1.0291 0.1759 0.2742 0.102 Uiso 1 1 calc R U . . .
C106 C 0.9108(4) -0.0189(2) 0.1457(2) 0.1039(19) Uani 1 1 d . . . . .
C107 C 1.2006(2) 0.48222(18) 0.25317(15) 0.0550(10) Uani 1 1 d . . . . .
C108 C 1.1717(3) 0.4628(3) 0.20236(19) 0.0936(17) Uani 1 1 d . . . . .
H108 H 1.1089 0.4501 0.1877 0.112 Uiso 1 1 calc R U . . .
C109 C 1.2341(3) 0.4615(3) 0.17171(18) 0.0992(18) Uani 1 1 d . . . . .
H109 H 1.2120 0.4479 0.1369 0.119 Uiso 1 1 calc R U . . .
C110 C 1.3247(3) 0.4790(2) 0.19080(15) 0.0670(12) Uani 1 1 d . . . . .
C111 C 1.3561(3) 0.5054(4) 0.2426(2) 0.121(2) Uani 1 1 d . . . . .
H111 H 1.4193 0.5220 0.2569 0.146 Uiso 1 1 calc R U . . .
C112 C 1.2939(3) 0.5071(4) 0.27331(19) 0.112(2) Uani 1 1 d . . . . .
H112 H 1.3160 0.5254 0.3080 0.135 Uiso 1 1 calc R U . . .
C113 C 1.3912(3) 0.4764(3) 0.15881(19) 0.0759(13) Uani 1 1 d . . . . .
C114 C 1.1994(3) 0.61307(18) 0.32327(15) 0.0562(10) Uani 1 1 d . . . . .
C115 C 1.1885(3) 0.6423(2) 0.2855(2) 0.0894(15) Uani 1 1 d . . . . .
H115 H 1.1406 0.6183 0.2570 0.107 Uiso 1 1 calc R U . . .
C116 C 1.2465(4) 0.7070(2) 0.2879(2) 0.0900(15) Uani 1 1 d . . . . .
H116 H 1.2348 0.7267 0.2621 0.108 Uiso 1 1 calc R U . . .
C117 C 1.3188(3) 0.7412(2) 0.3268(2) 0.0838(14) Uani 1 1 d . . . . .
C118 C 1.3305(5) 0.7130(4) 0.3648(3) 0.195(5) Uani 1 1 d . . . . .
H118 H 1.3817 0.7356 0.3917 0.234 Uiso 1 1 calc R U . . .
C119 C 1.2700(5) 0.6525(3) 0.3652(3) 0.150(3) Uani 1 1 d . . . . .
H119 H 1.2760 0.6375 0.3939 0.180 Uiso 1 1 calc R U . . .
C120 C 1.3831(4) 0.8081(3) 0.3276(3) 0.107(2) 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 O4 H4O 109.5 . .
C39 O5 H5O 109.5 . .
C46 O8 H8O 109.5 . .
C53 O9 H9O 109.5 . .
C60 O12 H12O 109.5 . .
C85 O14 H14O 109.5 . .
C92 O16 H16O 109.5 . .
C99 O17 H17O 109.5 . .
C106 O20 H20O 109.5 . .
C113 O22 H22O 109.5 . .
C120 O23 H23O 109.5 . .
C2 C1 C18 123.6(3) . .
C2 C1 H1 118.2 . .
C18 C1 H1 118.2 . .
C1 C2 C3 119.0(3) . .
C1 C2 C19 118.7(3) . .
C3 C2 C19 122.2(3) . .
C4 C3 C2 118.1(3) . .
C4 C3 C26 118.6(3) . .
C2 C3 C26 123.3(3) . .
C3 C4 C5 123.3(3) . .
C3 C4 H4 118.3 . .
C5 C4 H4 118.3 . .
C4 C5 C18 118.2(3) . .
C4 C5 C6 121.9(3) . .
C18 C5 C6 119.8(3) . .
C7 C6 C11 117.9(3) . .
C7 C6 C5 122.0(3) . .
C11 C6 C5 120.1(3) . .
C8 C7 C6 124.3(3) . .
C8 C7 H7 117.8 . .
C6 C7 H7 117.8 . .
C7 C8 C9 117.8(3) . .
C7 C8 C33 119.2(3) . .
C9 C8 C33 122.9(3) . .
C10 C9 C8 118.7(3) . .
C10 C9 C40 119.3(3) . .
C8 C9 C40 122.0(3) . .
C9 C10 C11 123.4(3) . .
C9 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C10 C11 C6 117.9(3) . .
C10 C11 C12 122.0(3) . .
C6 C11 C12 120.0(3) . .
C13 C12 C17 117.7(3) . .
C13 C12 C11 122.4(3) . .
C17 C12 C11 119.8(3) . .
C14 C13 C12 123.8(3) . .
C14 C13 H13 118.1 . .
C12 C13 H13 118.1 . .
C13 C14 C15 119.0(3) . .
C13 C14 C47 119.6(3) . .
C15 C14 C47 121.3(3) . .
C16 C15 C14 117.9(3) . .
C16 C15 C54 118.6(3) . .
C14 C15 C54 123.3(3) . .
C15 C16 C17 123.2(3) . .
C15 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C16 C17 C12 118.2(3) . .
C16 C17 C18 121.6(3) . .
C12 C17 C18 120.1(3) . .
C1 C18 C5 117.8(3) . .
C1 C18 C17 122.6(3) . .
C5 C18 C17 119.6(3) . .
C24 C19 C20 117.2(3) . .
C24 C19 C2 122.4(4) . .
C20 C19 C2 120.4(4) . .
C21 C20 C19 121.4(5) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 119.6(5) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C23 C22 C21 118.4(4) . .
C23 C22 C25 121.4(5) . .
C21 C22 C25 120.2(4) . .
C22 C23 C24 121.1(5) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C19 C24 C23 121.8(5) . .
C19 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
O2 C25 O1 123.0(4) . .
O2 C25 C22 119.7(5) . .
O1 C25 C22 117.1(5) . .
C31 C26 C27 117.0(3) . .
C31 C26 C3 122.2(4) . .
C27 C26 C3 120.6(4) . .
C28 C27 C26 120.9(5) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 119.1(5) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 119.6(4) . .
C30 C29 C32 121.2(4) . .
C28 C29 C32 119.1(4) . .
C29 C30 C31 119.9(4) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C26 C31 C30 122.9(5) . .
C26 C31 H31 118.5 . .
C30 C31 H31 118.5 . .
O3 C32 O4 120.8(4) . .
O3 C32 C29 122.0(4) . .
O4 C32 C29 117.2(5) . .
C34 C33 C38 117.5(3) . .
C34 C33 C8 121.5(4) . .
C38 C33 C8 121.0(4) . .
C35 C34 C33 121.2(5) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C34 C35 C36 121.4(5) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C35 C36 C37 119.2(4) . .
C35 C36 C39 120.7(5) . .
C37 C36 C39 120.1(5) . .
C36 C37 C38 119.4(5) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C33 C38 C37 121.3(4) . .
C33 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
O5 C39 O6 123.0(4) . .
O5 C39 C36 118.6(5) . .
O6 C39 C36 118.4(5) . .
C41 C40 C45 117.8(3) . .
C41 C40 C9 121.0(4) . .
C45 C40 C9 121.1(4) . .
C42 C41 C40 120.6(4) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C43 C42 C41 120.8(4) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C44 C43 C42 118.8(4) . .
C44 C43 C46 120.9(5) . .
C42 C43 C46 120.3(5) . .
C43 C44 C45 121.6(5) . .
C43 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
C44 C45 C40 120.4(5) . .
C44 C45 H45 119.8 . .
C40 C45 H45 119.8 . .
O7 C46 O8 122.4(4) . .
O7 C46 C43 120.0(5) . .
O8 C46 C43 117.6(5) . .
C52 C47 C48 118.1(3) . .
C52 C47 C14 119.8(3) . .
C48 C47 C14 122.0(3) . .
C49 C48 C47 120.4(4) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C48 C49 C50 120.6(4) . .
C48 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C51 C50 C49 119.2(3) . .
C51 C50 C53 120.8(4) . .
C49 C50 C53 120.0(4) . .
C50 C51 C52 121.4(4) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C51 C52 C47 120.2(4) . .
C51 C52 H52 119.9 . .
C47 C52 H52 119.9 . .
O10 C53 O9 122.2(4) . .
O10 C53 C50 120.8(4) . .
O9 C53 C50 116.9(4) . .
C59 C54 C55 118.8(3) . .
C59 C54 C15 119.9(3) . .
C55 C54 C15 121.3(3) . .
C56 C55 C54 120.6(4) . .
C56 C55 H55 119.7 . .
C54 C55 H55 119.7 . .
C55 C56 C57 120.2(4) . .
C55 C56 H56 119.9 . .
C57 C56 H56 119.9 . .
C58 C57 C56 119.8(3) . .
C58 C57 C60 120.3(4) . .
C56 C57 C60 119.9(4) . .
C57 C58 C59 119.5(4) . .
C57 C58 H58 120.3 . .
C59 C58 H58 120.3 . .
C54 C59 C58 121.2(4) . .
C54 C59 H59 119.4 . .
C58 C59 H59 119.4 . .
O11 C60 O12 122.7(4) . .
O11 C60 C57 121.0(4) . .
O12 C60 C57 116.2(4) . .
C62 C61 C66 118.0(3) . .
C62 C61 C78 122.0(3) . .
C66 C61 C78 120.0(3) . .
C63 C62 C61 123.4(3) . .
C63 C62 H62 118.3 . .
C61 C62 H62 118.3 . .
C62 C63 C64 117.6(3) . .
C62 C63 C79 119.2(3) . .
C64 C63 C79 122.8(3) . .
C65 C64 C63 119.3(3) . .
C65 C64 C86 119.2(3) . .
C63 C64 C86 121.5(3) . .
C64 C65 C66 122.9(3) . .
C64 C65 H65 118.5 . .
C66 C65 H65 118.5 . .
C65 C66 C61 118.7(3) . .
C65 C66 C67 121.5(3) . .
C61 C66 C67 119.8(3) . .
C68 C67 C72 118.5(3) . .
C68 C67 C66 121.8(3) . .
C72 C67 C66 119.7(3) . .
C69 C68 C67 123.5(3) . .
C69 C68 H68 118.3 . .
C67 C68 H68 118.3 . .
C68 C69 C70 118.2(3) . .
C68 C69 C93 118.9(3) . .
C70 C69 C93 122.8(3) . .
C71 C70 C69 118.1(3) . .
C71 C70 C100 119.6(3) . .
C69 C70 C100 122.3(3) . .
C70 C71 C72 124.0(3) . .
C70 C71 H71 118.0 . .
C72 C71 H71 118.0 . .
C71 C72 C67 117.6(3) . .
C71 C72 C73 122.7(3) . .
C67 C72 C73 119.7(3) . .
C78 C73 C74 118.1(3) . .
C78 C73 C72 120.8(3) . .
C74 C73 C72 121.1(3) . .
C75 C74 C73 122.7(3) . .
C75 C74 H74 118.6 . .
C73 C74 H74 118.6 . .
C74 C75 C76 118.8(3) . .
C74 C75 C107 119.0(3) . .
C76 C75 C107 122.1(3) . .
C77 C76 C75 118.6(3) . .
C77 C76 C114 119.1(3) . .
C75 C76 C114 122.2(3) . .
C76 C77 C78 123.2(3) . .
C76 C77 H77 118.4 . .
C78 C77 H77 118.4 . .
C77 C78 C73 118.5(3) . .
C77 C78 C61 122.0(3) . .
C73 C78 C61 119.5(3) . .
C80 C79 C84 117.4(3) . .
C80 C79 C63 122.2(3) . .
C84 C79 C63 120.3(3) . .
C79 C80 C81 121.2(4) . .
C79 C80 H80 119.4 . .
C81 C80 H80 119.4 . .
C82 C81 C80 120.4(4) . .
C82 C81 H81 119.8 . .
C80 C81 H81 119.8 . .
C81 C82 C83 119.4(3) . .
C81 C82 C85 121.0(4) . .
C83 C82 C85 119.7(4) . .
C84 C83 C82 120.5(4) . .
C84 C83 H83 119.7 . .
C82 C83 H83 119.7 . .
C83 C84 C79 121.1(4) . .
C83 C84 H84 119.4 . .
C79 C84 H84 119.4 . .
O13 C85 O14 123.3(4) . .
O13 C85 C82 119.9(5) . .
O14 C85 C82 116.8(5) . .
C87 C86 C91 119.0(3) . .
C87 C86 C64 119.7(4) . .
C91 C86 C64 121.2(3) . .
C86 C87 C88 120.2(4) . .
C86 C87 H87 119.9 . .
C88 C87 H87 119.9 . .
C89 C88 C87 120.2(4) . .
C89 C88 H88 119.9 . .
C87 C88 H88 119.9 . .
C88 C89 C90 119.5(3) . .
C88 C89 C92 120.9(4) . .
C90 C89 C92 119.5(4) . .
C91 C90 C89 121.1(4) . .
C91 C90 H90 119.5 . .
C89 C90 H90 119.5 . .
C90 C91 C86 119.9(4) . .
C90 C91 H91 120.0 . .
C86 C91 H91 120.0 . .
O15 C92 O16 122.5(4) . .
O15 C92 C89 120.5(4) . .
O16 C92 C89 116.9(5) . .
C94 C93 C98 117.8(4) . .
C94 C93 C69 120.6(4) . .
C98 C93 C69 121.4(4) . .
C95 C94 C93 121.0(5) . .
C95 C94 H94 119.5 . .
C93 C94 H94 119.5 . .
C94 C95 C96 120.0(5) . .
C94 C95 H95 120.0 . .
C96 C95 H95 120.0 . .
C97 C96 C95 119.1(4) . .
C97 C96 C99 122.6(6) . .
C95 C96 C99 118.2(5) . .
C96 C97 C98 121.8(6) . .
C96 C97 H97 119.1 . .
C98 C97 H97 119.1 . .
C97 C98 C93 120.3(5) . .
C97 C98 H98 119.8 . .
C93 C98 H98 119.8 . .
O17 C99 O18 122.1(5) . .
O17 C99 C96 120.4(6) . .
O18 C99 C96 117.3(6) . .
C105 C100 C101 117.8(4) . .
C105 C100 C70 121.4(4) . .
C101 C100 C70 120.7(4) . .
C102 C101 C100 120.5(4) . .
C102 C101 H101 119.7 . .
C100 C101 H101 119.7 . .
C103 C102 C101 121.4(5) . .
C103 C102 H102 119.3 . .
C101 C102 H102 119.3 . .
C102 C103 C104 118.1(4) . .
C102 C103 C106 120.4(5) . .
C104 C103 C106 121.5(5) . .
C103 C104 C105 120.9(5) . .
C103 C104 H104 119.5 . .
C105 C104 H104 119.5 . .
C100 C105 C104 121.2(4) . .
C100 C105 H105 119.4 . .
C104 C105 H105 119.4 . .
O19 C106 O20 123.1(4) . .
O19 C106 C103 119.3(5) . .
O20 C106 C103 117.6(5) . .
C108 C107 C112 117.5(3) . .
C108 C107 C75 122.4(3) . .
C112 C107 C75 120.0(4) . .
C107 C108 C109 121.2(4) . .
C107 C108 H108 119.4 . .
C109 C108 H108 119.4 . .
C110 C109 C108 121.8(5) . .
C110 C109 H109 119.1 . .
C108 C109 H109 119.1 . .
C109 C110 C111 117.5(4) . .
C109 C110 C113 122.4(4) . .
C111 C110 C113 119.9(4) . .
C110 C111 C112 120.5(5) . .
C110 C111 H111 119.7 . .
C112 C111 H111 119.7 . .
C107 C112 C111 120.8(5) . .
C107 C112 H112 119.6 . .
C111 C112 H112 119.6 . .
O21 C113 O22 120.8(4) . .
O21 C113 C110 122.4(4) . .
O22 C113 C110 116.6(4) . .
C115 C114 C119 116.0(4) . .
C115 C114 C76 122.9(4) . .
C119 C114 C76 121.1(4) . .
C114 C115 C116 122.0(5) . .
C114 C115 H115 119.0 . .
C116 C115 H115 119.0 . .
C117 C116 C115 120.7(5) . .
C117 C116 H116 119.7 . .
C115 C116 H116 119.7 . .
C116 C117 C118 118.0(4) . .
C116 C117 C120 120.3(5) . .
C118 C117 C120 121.7(6) . .
C117 C118 C119 122.2(6) . .
C117 C118 H118 118.9 . .
C119 C118 H118 118.9 . .
C118 C119 C114 120.6(6) . .
C118 C119 H119 119.7 . .
C114 C119 H119 119.7 . .
O24 C120 O23 121.1(5) . .
O24 C120 C117 121.0(6) . .
O23 C120 C117 117.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C25 1.291(6) .
O1 H1O 0.8200 .
O2 C25 1.224(6) .
O3 C32 1.222(5) .
O4 C32 1.274(6) .
O4 H4O 0.8200 .
O5 C39 1.256(6) .
O5 H5O 0.8200 .
O6 C39 1.264(7) .
O7 C46 1.252(7) .
O8 C46 1.274(6) .
O8 H8O 0.8200 .
O9 C53 1.271(6) .
O9 H9O 0.8200 .
O10 C53 1.242(5) .
O11 C60 1.231(5) .
O12 C60 1.285(6) .
O12 H12O 0.8200 .
O13 C85 1.245(6) .
O14 C85 1.279(6) .
O14 H14O 0.8200 .
O15 C92 1.236(6) .
O16 C92 1.259(6) .
O16 H16O 0.8200 .
O17 C99 1.253(7) .
O17 H17O 0.8200 .
O18 C99 1.271(8) .
O19 C106 1.257(6) .
O20 C106 1.272(6) .
O20 H20O 0.8200 .
O21 C113 1.211(5) .
O22 C113 1.286(6) .
O22 H22O 0.8200 .
O23 C120 1.262(7) .
O23 H23O 0.8200 .
O24 C120 1.224(7) .
C1 C2 1.381(4) .
C1 C18 1.400(4) .
C1 H1 0.9300 .
C2 C3 1.412(5) .
C2 C19 1.480(4) .
C3 C4 1.391(5) .
C3 C26 1.474(4) .
C4 C5 1.404(4) .
C4 H4 0.9300 .
C5 C18 1.418(4) .
C5 C6 1.458(4) .
C6 C7 1.402(4) .
C6 C11 1.411(4) .
C7 C8 1.374(5) .
C7 H7 0.9300 .
C8 C9 1.420(5) .
C8 C33 1.476(5) .
C9 C10 1.384(5) .
C9 C40 1.487(4) .
C10 C11 1.403(4) .
C10 H10 0.9300 .
C11 C12 1.458(4) .
C12 C13 1.398(4) .
C12 C17 1.411(4) .
C13 C14 1.366(5) .
C13 H13 0.9300 .
C14 C15 1.409(5) .
C14 C47 1.489(4) .
C15 C16 1.390(4) .
C15 C54 1.494(4) .
C16 C17 1.398(4) .
C16 H16 0.9300 .
C17 C18 1.461(4) .
C19 C24 1.354(6) .
C19 C20 1.379(6) .
C20 C21 1.370(6) .
C20 H20 0.9300 .
C21 C22 1.407(7) .
C21 H21 0.9300 .
C22 C23 1.329(7) .
C22 C25 1.488(5) .
C23 C24 1.385(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C31 1.341(6) .
C26 C27 1.401(6) .
C27 C28 1.392(6) .
C27 H27 0.9300 .
C28 C29 1.399(7) .
C28 H28 0.9300 .
C29 C30 1.338(6) .
C29 C32 1.475(5) .
C30 C31 1.395(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 C34 1.375(6) .
C33 C38 1.388(6) .
C34 C35 1.360(6) .
C34 H34 0.9300 .
C35 C36 1.367(7) .
C35 H35 0.9300 .
C36 C37 1.372(7) .
C36 C39 1.480(6) .
C37 C38 1.391(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C40 C41 1.385(6) .
C40 C45 1.386(6) .
C41 C42 1.381(6) .
C41 H41 0.9300 .
C42 C43 1.367(7) .
C42 H42 0.9300 .
C43 C44 1.357(7) .
C43 C46 1.480(6) .
C44 C45 1.374(6) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C47 C52 1.391(6) .
C47 C48 1.399(5) .
C48 C49 1.375(5) .
C48 H48 0.9300 .
C49 C50 1.382(6) .
C49 H49 0.9300 .
C50 C51 1.359(6) .
C50 C53 1.479(5) .
C51 C52 1.379(5) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C54 C59 1.363(5) .
C54 C55 1.394(5) .
C55 C56 1.376(5) .
C55 H55 0.9300 .
C56 C57 1.381(6) .
C56 H56 0.9300 .
C57 C58 1.377(6) .
C57 C60 1.475(5) .
C58 C59 1.396(5) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C61 C62 1.399(4) .
C61 C66 1.409(4) .
C61 C78 1.471(4) .
C62 C63 1.387(4) .
C62 H62 0.9300 .
C63 C64 1.423(5) .
C63 C79 1.477(5) .
C64 C65 1.371(5) .
C64 C86 1.490(4) .
C65 C66 1.397(4) .
C65 H65 0.9300 .
C66 C67 1.470(4) .
C67 C68 1.391(4) .
C67 C72 1.413(4) .
C68 C69 1.382(5) .
C68 H68 0.9300 .
C69 C70 1.432(5) .
C69 C93 1.482(5) .
C70 C71 1.369(5) .
C70 C100 1.482(5) .
C71 C72 1.402(4) .
C71 H71 0.9300 .
C72 C73 1.459(4) .
C73 C78 1.401(4) .
C73 C74 1.415(4) .
C74 C75 1.377(5) .
C74 H74 0.9300 .
C75 C76 1.408(5) .
C75 C107 1.478(4) .
C76 C77 1.381(4) .
C76 C114 1.491(4) .
C77 C78 1.395(4) .
C77 H77 0.9300 .
C79 C80 1.386(5) .
C79 C84 1.390(6) .
C80 C81 1.389(5) .
C80 H80 0.9300 .
C81 C82 1.359(6) .
C81 H81 0.9300 .
C82 C83 1.380(6) .
C82 C85 1.483(6) .
C83 C84 1.374(5) .
C83 H83 0.9300 .
C84 H84 0.9300 .
C86 C87 1.379(6) .
C86 C91 1.406(6) .
C87 C88 1.405(5) .
C87 H87 0.9300 .
C88 C89 1.375(6) .
C88 H88 0.9300 .
C89 C90 1.381(6) .
C89 C92 1.481(5) .
C90 C91 1.376(5) .
C90 H90 0.9300 .
C91 H91 0.9300 .
C93 C94 1.392(7) .
C93 C98 1.392(7) .
C94 C95 1.377(6) .
C94 H94 0.9300 .
C95 C96 1.393(8) .
C95 H95 0.9300 .
C96 C97 1.346(8) .
C96 C99 1.475(7) .
C97 C98 1.376(6) .
C97 H97 0.9300 .
C98 H98 0.9300 .
C100 C105 1.371(6) .
C100 C101 1.397(6) .
C101 C102 1.376(6) .
C101 H101 0.9300 .
C102 C103 1.373(7) .
C102 H102 0.9300 .
C103 C104 1.377(7) .
C103 C106 1.463(6) .
C104 C105 1.382(6) .
C104 H104 0.9300 .
C105 H105 0.9300 .
C107 C108 1.353(6) .
C107 C112 1.367(6) .
C108 C109 1.390(6) .
C108 H108 0.9300 .
C109 C110 1.332(6) .
C109 H109 0.9300 .
C110 C111 1.384(7) .
C110 C113 1.470(5) .
C111 C112 1.389(6) .
C111 H111 0.9300 .
C112 H112 0.9300 .
C114 C115 1.353(6) .
C114 C119 1.384(7) .
C115 C116 1.389(6) .
C115 H115 0.9300 .
C116 C117 1.331(7) .
C116 H116 0.9300 .
C117 C118 1.346(8) .
C117 C120 1.475(6) .
C118 C119 1.358(7) .
C118 H118 0.9300 .
C119 H119 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_445 2.646(6) 0.820 1.839 167.9 no
O4 H4O O15 . . 2_666 2.616(6) 0.820 1.812 166.4 no
O5 H5O O13 . . 2_776 2.647(5) 0.820 1.839 168.3 no
O8 H8O O2 . . 1_665 2.624(5) 0.820 1.815 169.1 no
O9 H9O O21 . . 2_865 2.644(6) 0.820 1.842 165.7 no
O12 H12O O19 . . 2_755 2.621(6) 0.820 1.808 171.0 no
O14 H14O O6 . . 2_776 2.602(6) 0.820 1.811 161.9 no
O16 H16O O3 . . 2_666 2.671(6) 0.820 1.862 169.2 no
O17 H17O O24 . . 1_445 2.626(6) 0.820 1.837 160.9 no
O20 H20O O11 . . 2_755 2.658(5) 0.820 1.854 166.3 no
O22 H22O O10 . . 2_865 2.616(6) 0.820 1.816 164.7 no
O23 H23O O18 . . 1_665 2.663(8) 0.820 1.868 162.9 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 -0.3(6) . . . .
C18 C1 C2 C19 175.1(4) . . . .
C1 C2 C3 C4 1.4(6) . . . .
C19 C2 C3 C4 -173.9(4) . . . .
C1 C2 C3 C26 -179.5(4) . . . .
C19 C2 C3 C26 5.2(6) . . . .
C2 C3 C4 C5 -1.7(6) . . . .
C26 C3 C4 C5 179.1(4) . . . .
C3 C4 C5 C18 0.9(6) . . . .
C3 C4 C5 C6 -177.1(4) . . . .
C4 C5 C6 C7 -4.5(6) . . . .
C18 C5 C6 C7 177.6(4) . . . .
C4 C5 C6 C11 174.3(4) . . . .
C18 C5 C6 C11 -3.7(6) . . . .
C11 C6 C7 C8 -1.9(7) . . . .
C5 C6 C7 C8 176.9(4) . . . .
C6 C7 C8 C9 1.4(7) . . . .
C6 C7 C8 C33 -175.2(4) . . . .
C7 C8 C9 C10 0.0(6) . . . .
C33 C8 C9 C10 176.5(4) . . . .
C7 C8 C9 C40 177.0(4) . . . .
C33 C8 C9 C40 -6.5(7) . . . .
C8 C9 C10 C11 -0.8(7) . . . .
C40 C9 C10 C11 -177.9(4) . . . .
C9 C10 C11 C6 0.3(6) . . . .
C9 C10 C11 C12 176.3(4) . . . .
C7 C6 C11 C10 1.0(6) . . . .
C5 C6 C11 C10 -177.8(4) . . . .
C7 C6 C11 C12 -175.1(4) . . . .
C5 C6 C11 C12 6.1(6) . . . .
C10 C11 C12 C13 0.7(6) . . . .
C6 C11 C12 C13 176.5(4) . . . .
C10 C11 C12 C17 -177.5(4) . . . .
C6 C11 C12 C17 -1.6(6) . . . .
C17 C12 C13 C14 0.2(6) . . . .
C11 C12 C13 C14 -178.0(4) . . . .
C12 C13 C14 C15 1.3(6) . . . .
C12 C13 C14 C47 179.1(4) . . . .
C13 C14 C15 C16 -0.9(6) . . . .
C47 C14 C15 C16 -178.6(4) . . . .
C13 C14 C15 C54 -175.9(4) . . . .
C47 C14 C15 C54 6.4(6) . . . .
C14 C15 C16 C17 -0.9(6) . . . .
C54 C15 C16 C17 174.3(4) . . . .
C15 C16 C17 C12 2.3(6) . . . .
C15 C16 C17 C18 -175.9(4) . . . .
C13 C12 C17 C16 -1.9(6) . . . .
C11 C12 C17 C16 176.3(4) . . . .
C13 C12 C17 C18 176.4(4) . . . .
C11 C12 C17 C18 -5.4(6) . . . .
C2 C1 C18 C5 -0.5(6) . . . .
C2 C1 C18 C17 -178.9(4) . . . .
C4 C5 C18 C1 0.3(6) . . . .
C6 C5 C18 C1 178.3(4) . . . .
C4 C5 C18 C17 178.7(4) . . . .
C6 C5 C18 C17 -3.3(6) . . . .
C16 C17 C18 C1 4.4(6) . . . .
C12 C17 C18 C1 -173.8(4) . . . .
C16 C17 C18 C5 -174.0(4) . . . .
C12 C17 C18 C5 7.8(6) . . . .
C1 C2 C19 C24 63.4(6) . . . .
C3 C2 C19 C24 -121.3(5) . . . .
C1 C2 C19 C20 -119.0(5) . . . .
C3 C2 C19 C20 56.3(6) . . . .
C24 C19 C20 C21 -7.7(8) . . . .
C2 C19 C20 C21 174.6(5) . . . .
C19 C20 C21 C22 4.2(8) . . . .
C20 C21 C22 C23 1.8(8) . . . .
C20 C21 C22 C25 179.8(5) . . . .
C21 C22 C23 C24 -4.1(9) . . . .
C25 C22 C23 C24 177.9(5) . . . .
C20 C19 C24 C23 5.4(8) . . . .
C2 C19 C24 C23 -176.9(5) . . . .
C22 C23 C24 C19 0.4(9) . . . .
C23 C22 C25 O2 5.2(9) . . . .
C21 C22 C25 O2 -172.7(6) . . . .
C23 C22 C25 O1 -179.2(6) . . . .
C21 C22 C25 O1 2.9(8) . . . .
C4 C3 C26 C31 -112.0(5) . . . .
C2 C3 C26 C31 68.9(6) . . . .
C4 C3 C26 C27 62.4(5) . . . .
C2 C3 C26 C27 -116.7(5) . . . .
C31 C26 C27 C28 -6.3(7) . . . .
C3 C26 C27 C28 179.1(4) . . . .
C26 C27 C28 C29 2.9(8) . . . .
C27 C28 C29 C30 4.2(8) . . . .
C27 C28 C29 C32 -178.9(5) . . . .
C28 C29 C30 C31 -7.7(8) . . . .
C32 C29 C30 C31 175.5(5) . . . .
C27 C26 C31 C30 2.8(7) . . . .
C3 C26 C31 C30 177.4(4) . . . .
C29 C30 C31 C26 4.2(8) . . . .
C30 C29 C32 O3 11.4(8) . . . .
C28 C29 C32 O3 -165.5(5) . . . .
C30 C29 C32 O4 -170.4(5) . . . .
C28 C29 C32 O4 12.7(8) . . . .
C7 C8 C33 C34 120.5(5) . . . .
C9 C8 C33 C34 -56.0(6) . . . .
C7 C8 C33 C38 -56.6(6) . . . .
C9 C8 C33 C38 127.0(5) . . . .
C38 C33 C34 C35 1.0(8) . . . .
C8 C33 C34 C35 -176.1(5) . . . .
C33 C34 C35 C36 -2.1(9) . . . .
C34 C35 C36 C37 2.2(9) . . . .
C34 C35 C36 C39 -177.9(5) . . . .
C35 C36 C37 C38 -1.2(9) . . . .
C39 C36 C37 C38 178.8(5) . . . .
C34 C33 C38 C37 -0.1(7) . . . .
C8 C33 C38 C37 177.0(5) . . . .
C36 C37 C38 C33 0.2(8) . . . .
C35 C36 C39 O5 -179.1(6) . . . .
C37 C36 C39 O5 0.9(9) . . . .
C35 C36 C39 O6 -0.6(9) . . . .
C37 C36 C39 O6 179.4(6) . . . .
C10 C9 C40 C41 -57.3(6) . . . .
C8 C9 C40 C41 125.7(5) . . . .
C10 C9 C40 C45 120.6(5) . . . .
C8 C9 C40 C45 -56.4(6) . . . .
C45 C40 C41 C42 0.1(7) . . . .
C9 C40 C41 C42 178.0(4) . . . .
C40 C41 C42 C43 1.3(8) . . . .
C41 C42 C43 C44 -1.9(8) . . . .
C41 C42 C43 C46 177.8(5) . . . .
C42 C43 C44 C45 1.0(9) . . . .
C46 C43 C44 C45 -178.6(5) . . . .
C43 C44 C45 C40 0.4(9) . . . .
C41 C40 C45 C44 -1.0(7) . . . .
C9 C40 C45 C44 -178.9(5) . . . .
C44 C43 C46 O7 -2.2(9) . . . .
C42 C43 C46 O7 178.2(6) . . . .
C44 C43 C46 O8 177.5(6) . . . .
C42 C43 C46 O8 -2.1(8) . . . .
C13 C14 C47 C52 54.5(6) . . . .
C15 C14 C47 C52 -127.7(4) . . . .
C13 C14 C47 C48 -123.6(4) . . . .
C15 C14 C47 C48 54.1(6) . . . .
C52 C47 C48 C49 2.2(6) . . . .
C14 C47 C48 C49 -179.6(4) . . . .
C47 C48 C49 C50 -0.4(7) . . . .
C48 C49 C50 C51 -1.0(7) . . . .
C48 C49 C50 C53 178.6(4) . . . .
C49 C50 C51 C52 0.5(7) . . . .
C53 C50 C51 C52 -179.0(4) . . . .
C50 C51 C52 C47 1.3(7) . . . .
C48 C47 C52 C51 -2.7(6) . . . .
C14 C47 C52 C51 179.1(4) . . . .
C51 C50 C53 O10 -179.3(5) . . . .
C49 C50 C53 O10 1.2(7) . . . .
C51 C50 C53 O9 4.3(7) . . . .
C49 C50 C53 O9 -175.2(5) . . . .
C16 C15 C54 C59 -120.2(4) . . . .
C14 C15 C54 C59 54.7(6) . . . .
C16 C15 C54 C55 57.6(5) . . . .
C14 C15 C54 C55 -127.4(4) . . . .
C59 C54 C55 C56 0.1(6) . . . .
C15 C54 C55 C56 -177.8(4) . . . .
C54 C55 C56 C57 1.1(7) . . . .
C55 C56 C57 C58 -1.5(7) . . . .
C55 C56 C57 C60 -179.9(5) . . . .
C56 C57 C58 C59 0.8(7) . . . .
C60 C57 C58 C59 179.2(4) . . . .
C55 C54 C59 C58 -0.8(6) . . . .
C15 C54 C59 C58 177.1(4) . . . .
C57 C58 C59 C54 0.4(7) . . . .
C58 C57 C60 O11 -178.7(5) . . . .
C56 C57 C60 O11 -0.3(8) . . . .
C58 C57 C60 O12 2.0(8) . . . .
C56 C57 C60 O12 -179.6(5) . . . .
C66 C61 C62 C63 -2.3(6) . . . .
C78 C61 C62 C63 175.5(4) . . . .
C61 C62 C63 C64 0.5(6) . . . .
C61 C62 C63 C79 -173.7(4) . . . .
C62 C63 C64 C65 0.5(6) . . . .
C79 C63 C64 C65 174.5(4) . . . .
C62 C63 C64 C86 179.2(4) . . . .
C79 C63 C64 C86 -6.9(6) . . . .
C63 C64 C65 C66 0.3(6) . . . .
C86 C64 C65 C66 -178.4(4) . . . .
C64 C65 C66 C61 -2.0(6) . . . .
C64 C65 C66 C67 175.8(4) . . . .
C62 C61 C66 C65 2.9(6) . . . .
C78 C61 C66 C65 -174.9(4) . . . .
C62 C61 C66 C67 -175.0(4) . . . .
C78 C61 C66 C67 7.2(6) . . . .
C65 C66 C67 C68 -2.2(6) . . . .
C61 C66 C67 C68 175.7(4) . . . .
C65 C66 C67 C72 -179.2(4) . . . .
C61 C66 C67 C72 -1.3(6) . . . .
C72 C67 C68 C69 3.1(7) . . . .
C66 C67 C68 C69 -173.9(4) . . . .
C67 C68 C69 C70 -1.5(7) . . . .
C67 C68 C69 C93 175.5(4) . . . .
C68 C69 C70 C71 0.1(7) . . . .
C93 C69 C70 C71 -176.7(4) . . . .
C68 C69 C70 C100 -178.4(4) . . . .
C93 C69 C70 C100 4.7(7) . . . .
C69 C70 C71 C72 -0.5(7) . . . .
C100 C70 C71 C72 178.1(4) . . . .
C70 C71 C72 C67 2.0(7) . . . .
C70 C71 C72 C73 -178.3(4) . . . .
C68 C67 C72 C71 -3.2(6) . . . .
C66 C67 C72 C71 173.9(4) . . . .
C68 C67 C72 C73 177.1(4) . . . .
C66 C67 C72 C73 -5.8(6) . . . .
C71 C72 C73 C78 -172.5(4) . . . .
C67 C72 C73 C78 7.2(6) . . . .
C71 C72 C73 C74 7.3(6) . . . .
C67 C72 C73 C74 -173.0(4) . . . .
C78 C73 C74 C75 -0.9(6) . . . .
C72 C73 C74 C75 179.3(4) . . . .
C73 C74 C75 C76 0.4(6) . . . .
C73 C74 C75 C107 176.4(4) . . . .
C74 C75 C76 C77 0.0(6) . . . .
C107 C75 C76 C77 -175.9(4) . . . .
C74 C75 C76 C114 -177.5(4) . . . .
C107 C75 C76 C114 6.6(6) . . . .
C75 C76 C77 C78 0.2(6) . . . .
C114 C76 C77 C78 177.8(4) . . . .
C76 C77 C78 C73 -0.7(6) . . . .
C76 C77 C78 C61 -178.5(4) . . . .
C74 C73 C78 C77 1.1(6) . . . .
C72 C73 C78 C77 -179.1(4) . . . .
C74 C73 C78 C61 178.9(4) . . . .
C72 C73 C78 C61 -1.3(6) . . . .
C62 C61 C78 C77 -5.9(6) . . . .
C66 C61 C78 C77 171.8(4) . . . .
C62 C61 C78 C73 176.3(4) . . . .
C66 C61 C78 C73 -5.9(6) . . . .
C62 C63 C79 C80 -58.6(5) . . . .
C64 C63 C79 C80 127.5(4) . . . .
C62 C63 C79 C84 118.3(4) . . . .
C64 C63 C79 C84 -55.5(6) . . . .
C84 C79 C80 C81 0.0(6) . . . .
C63 C79 C80 C81 177.0(4) . . . .
C79 C80 C81 C82 -1.0(7) . . . .
C80 C81 C82 C83 1.7(7) . . . .
C80 C81 C82 C85 -179.1(5) . . . .
C81 C82 C83 C84 -1.3(8) . . . .
C85 C82 C83 C84 179.4(5) . . . .
C82 C83 C84 C79 0.2(7) . . . .
C80 C79 C84 C83 0.4(6) . . . .
C63 C79 C84 C83 -176.7(4) . . . .
C81 C82 C85 O13 -1.5(8) . . . .
C83 C82 C85 O13 177.7(5) . . . .
C81 C82 C85 O14 179.9(5) . . . .
C83 C82 C85 O14 -0.9(8) . . . .
C65 C64 C86 C87 -54.3(5) . . . .
C63 C64 C86 C87 127.0(4) . . . .
C65 C64 C86 C91 122.9(4) . . . .
C63 C64 C86 C91 -55.8(5) . . . .
C91 C86 C87 C88 2.7(6) . . . .
C64 C86 C87 C88 180.0(4) . . . .
C86 C87 C88 C89 -2.4(7) . . . .
C87 C88 C89 C90 0.5(7) . . . .
C87 C88 C89 C92 178.3(5) . . . .
C88 C89 C90 C91 0.9(7) . . . .
C92 C89 C90 C91 -176.8(4) . . . .
C89 C90 C91 C86 -0.6(6) . . . .
C87 C86 C91 C90 -1.2(6) . . . .
C64 C86 C91 C90 -178.5(4) . . . .
C88 C89 C92 O15 163.1(6) . . . .
C90 C89 C92 O15 -19.2(8) . . . .
C88 C89 C92 O16 -12.8(8) . . . .
C90 C89 C92 O16 164.9(5) . . . .
C68 C69 C93 C94 60.7(6) . . . .
C70 C69 C93 C94 -122.5(5) . . . .
C68 C69 C93 C98 -113.9(5) . . . .
C70 C69 C93 C98 62.9(7) . . . .
C98 C93 C94 C95 -1.8(8) . . . .
C69 C93 C94 C95 -176.6(5) . . . .
C93 C94 C95 C96 1.0(9) . . . .
C94 C95 C96 C97 -0.6(10) . . . .
C94 C95 C96 C99 179.0(6) . . . .
C95 C96 C97 C98 1.0(11) . . . .
C99 C96 C97 C98 -178.6(7) . . . .
C96 C97 C98 C93 -1.8(11) . . . .
C94 C93 C98 C97 2.1(9) . . . .
C69 C93 C98 C97 176.9(6) . . . .
C97 C96 C99 O17 -171.2(7) . . . .
C95 C96 C99 O17 9.2(10) . . . .
C97 C96 C99 O18 13.0(11) . . . .
C95 C96 C99 O18 -166.6(7) . . . .
C71 C70 C100 C105 51.0(7) . . . .
C69 C70 C100 C105 -130.5(5) . . . .
C71 C70 C100 C101 -125.0(5) . . . .
C69 C70 C100 C101 53.5(7) . . . .
C105 C100 C101 C102 -0.3(8) . . . .
C70 C100 C101 C102 175.8(5) . . . .
C100 C101 C102 C103 2.7(9) . . . .
C101 C102 C103 C104 -3.2(9) . . . .
C101 C102 C103 C106 176.9(6) . . . .
C102 C103 C104 C105 1.5(9) . . . .
C106 C103 C104 C105 -178.6(5) . . . .
C101 C100 C105 C104 -1.4(8) . . . .
C70 C100 C105 C104 -177.5(5) . . . .
C103 C104 C105 C100 0.8(9) . . . .
C102 C103 C106 O19 -0.4(9) . . . .
C104 C103 C106 O19 179.7(6) . . . .
C102 C103 C106 O20 178.8(6) . . . .
C104 C103 C106 O20 -1.1(9) . . . .
C74 C75 C107 C108 66.2(6) . . . .
C76 C75 C107 C108 -118.0(5) . . . .
C74 C75 C107 C112 -119.0(5) . . . .
C76 C75 C107 C112 56.9(6) . . . .
C112 C107 C108 C109 6.4(9) . . . .
C75 C107 C108 C109 -178.6(5) . . . .
C107 C108 C109 C110 0.1(10) . . . .
C108 C109 C110 C111 -6.2(9) . . . .
C108 C109 C110 C113 178.6(5) . . . .
C109 C110 C111 C112 5.8(10) . . . .
C113 C110 C111 C112 -178.9(6) . . . .
C108 C107 C112 C111 -6.7(9) . . . .
C75 C107 C112 C111 178.1(6) . . . .
C110 C111 C112 C107 0.7(11) . . . .
C109 C110 C113 O21 1.2(8) . . . .
C111 C110 C113 O21 -173.8(6) . . . .
C109 C110 C113 O22 176.6(6) . . . .
C111 C110 C113 O22 1.6(8) . . . .
C77 C76 C114 C115 -111.3(5) . . . .
C75 C76 C114 C115 66.2(6) . . . .
C77 C76 C114 C119 66.5(7) . . . .
C75 C76 C114 C119 -116.0(6) . . . .
C119 C114 C115 C116 2.1(8) . . . .
C76 C114 C115 C116 -180.0(4) . . . .
C114 C115 C116 C117 3.7(8) . . . .
C115 C116 C117 C118 -3.8(10) . . . .
C115 C116 C117 C120 176.4(5) . . . .
C116 C117 C118 C119 -1.9(14) . . . .
C120 C117 C118 C119 177.8(8) . . . .
C117 C118 C119 C114 7.9(16) . . . .
C115 C114 C119 C118 -7.7(11) . . . .
C76 C114 C119 C118 174.3(8) . . . .
C116 C117 C120 O24 12.4(9) . . . .
C118 C117 C120 O24 -167.4(8) . . . .
C116 C117 C120 O23 -163.0(7) . . . .
C118 C117 C120 O23 17.2(11) . . . .
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 -0.019 0.000 -0.002 4463 560 ' '
