#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/84/7118400.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_7118400
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, C8 H8 O2, 4(C3 H7 N O)'
_chemical_formula_sum            'C80 H72 N4 O18'
_chemical_formula_weight         1377.46
_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                103.2094(1)
_cell_angle_beta                 94.7721(4)
_cell_angle_gamma                106.8686(5)
_cell_formula_units_Z            2
_cell_length_a                   14.5203(1)
_cell_length_b                   16.0332(1)
_cell_length_c                   18.9168(2)
_cell_measurement_reflns_used    23289
_cell_measurement_temperature    93
_cell_volume                     4049.79(6)
_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    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement.details
' 1.00 degrees, 4.2 sec, detector distance 75.00 mm'
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_measurement.method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23289
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.185
_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    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     938
_refine_ls_number_reflns         12235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.3000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3815
_refine_ls_wR_factor_ref         0.3972
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11384
_reflns_number_total             12235
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc07690k2.cif
_cod_data_source_block           1_1D
_cod_database_code               7118400
_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 -0.43592(12) 0.11084(12) 0.02828(12) 0.0510(5) Uani 1 1 d . . . . .
O2 O -0.39113(13) -0.00273(12) -0.03234(14) 0.0593(6) Uani 1 1 d . . . . .
H2O H -0.4425 -0.0323 -0.0226 0.071 Uiso 1 1 calc R U . . .
O3 O -0.19212(17) -0.04219(15) -0.51290(10) 0.0657(6) Uani 1 1 d . . . . .
O4 O -0.13465(15) 0.04619(14) -0.58548(9) 0.0558(5) Uani 1 1 d . . . . .
H4O H -0.1794 0.0083 -0.6160 0.067 Uiso 1 1 calc R U . . .
O5 O 0.4700(3) 0.24133(18) -0.55728(17) 0.1064(13) Uani 1 1 d . . . . .
H5O H 0.5019 0.2451 -0.5909 0.128 Uiso 1 1 calc R U . . .
O6 O 0.4751(2) 0.37875(15) -0.56390(12) 0.0695(7) Uani 1 1 d . . . . .
O7 O 0.90999(13) 0.80646(12) -0.07923(11) 0.0484(5) Uani 1 1 d . . . . .
O8 O 0.84646(12) 0.91850(11) -0.06691(11) 0.0444(5) Uani 1 1 d . . . . .
H8O H 0.9001 0.9457 -0.0748 0.053 Uiso 1 1 calc R U . . .
O9 O 0.72907(15) 0.92882(14) 0.30876(9) 0.0569(6) Uani 1 1 d . . . . .
O10 O 0.6056(3) 0.9858(2) 0.30652(19) 0.1143(13) Uani 1 1 d . . . . .
H10O H 0.6420 1.0254 0.3413 0.137 Uiso 1 1 calc R U . . .
O11 O -0.0778(3) 0.5433(2) 0.35906(16) 0.1034(11) Uani 1 1 d . . . . .
H11O H -0.1015 0.5450 0.3970 0.124 Uiso 1 1 calc R U . . .
O12 O -0.1315(4) 0.3965(3) 0.3484(2) 0.1430(19) Uani 1 1 d . . . . .
O15 O 0.4818(2) 0.4293(2) 0.24645(14) 0.0876(8) Uani 1 1 d . . . . .
O16 O 0.3248(2) 0.3622(3) 0.24471(14) 0.0933(10) Uani 1 1 d . . . . .
O17 O 0.1168(3) 0.4264(3) 0.50930(18) 0.1146(13) Uani 1 1 d . . . . .
O18 O -0.0623(7) 0.1610(5) 0.2813(4) 0.222(4) Uani 1 1 d . . . . .
O19 O -0.00360(13) -0.01714(13) 0.09228(11) 0.0503(5) Uani 1 1 d . . . . .
N1 N 0.2251(3) 0.4904(3) 0.44199(18) 0.0927(11) Uani 1 1 d . . . . .
N2 N 0.0945(7) 0.1576(5) 0.3312(3) 0.174(4) Uani 1 1 d . . . . .
N3 N -0.15070(15) -0.02630(15) 0.12753(12) 0.0431(5) Uani 1 1 d . . . . .
C1 C -0.00105(15) 0.32633(14) -0.01240(11) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.04168(15) 0.31334(14) -0.07531(11) 0.0295(5) Uani 1 1 d . . . . .
H2 H 0.0104 0.2624 -0.1140 0.035 Uiso 1 1 calc R U . . .
C3 C 0.12918(14) 0.37296(14) -0.08328(10) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.17097(15) 0.35985(14) -0.15204(10) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.11769(16) 0.29203(15) -0.21576(11) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.0576 0.2526 -0.2131 0.038 Uiso 1 1 calc R U . . .
C6 C 0.15273(16) 0.28258(15) -0.28243(11) 0.0328(5) Uani 1 1 d . . . . .
C7 C 0.24428(16) 0.34108(16) -0.28671(11) 0.0340(5) Uani 1 1 d . . . . .
C8 C 0.29597(15) 0.40801(15) -0.22374(11) 0.0313(5) Uani 1 1 d . . . . .
H8 H 0.3562 0.4472 -0.2265 0.038 Uiso 1 1 calc R U . . .
C9 C 0.26145(15) 0.41913(14) -0.15632(11) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.31781(15) 0.49138(14) -0.09106(10) 0.0277(5) Uani 1 1 d . . . . .
C11 C 0.41366(15) 0.54399(14) -0.09007(10) 0.0289(5) Uani 1 1 d . . . . .
H11 H 0.4426 0.5309 -0.1314 0.035 Uiso 1 1 calc R U . . .
C12 C 0.46790(15) 0.61500(14) -0.03032(10) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.42320(15) 0.63341(14) 0.03325(10) 0.0270(5) Uani 1 1 d . . . . .
C14 C 0.32987(15) 0.58153(14) 0.03326(11) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.3014 0.5946 0.0749 0.033 Uiso 1 1 calc R U . . .
C15 C 0.27446(14) 0.50859(14) -0.02745(10) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.17889(15) 0.44987(14) -0.02392(10) 0.0271(5) Uani 1 1 d . . . . .
C17 C 0.13414(15) 0.46363(14) 0.03936(10) 0.0273(5) Uani 1 1 d . . . . .
H17 H 0.1642 0.5154 0.0776 0.033 Uiso 1 1 calc R U . . .
C18 C 0.04826(14) 0.40419(14) 0.04709(11) 0.0272(5) Uani 1 1 d . . . . .
C19 C -0.09536(15) 0.26365(14) -0.00954(11) 0.0295(5) Uani 1 1 d . . . . .
C20 C -0.11417(16) 0.16946(15) -0.02976(12) 0.0335(5) Uani 1 1 d . . . . .
H20 H -0.0652 0.1464 -0.0450 0.040 Uiso 1 1 calc R U . . .
C21 C -0.20369(17) 0.11075(15) -0.02739(14) 0.0388(5) Uani 1 1 d . . . . .
H21 H -0.2147 0.0487 -0.0415 0.047 Uiso 1 1 calc R U . . .
C22 C -0.27762(16) 0.14395(15) -0.00401(12) 0.0341(5) Uani 1 1 d . . . . .
C23 C -0.26134(15) 0.23685(15) 0.01651(11) 0.0311(5) Uani 1 1 d . . . . .
H23 H -0.3106 0.2591 0.0325 0.037 Uiso 1 1 calc R U . . .
C24 C -0.17227(15) 0.29574(15) 0.01315(11) 0.0309(5) Uani 1 1 d . . . . .
H24 H -0.1625 0.3576 0.0260 0.037 Uiso 1 1 calc R U . . .
C25 C -0.37462(16) 0.08164(16) -0.00192(13) 0.0368(5) Uani 1 1 d . . . . .
C26 C 0.08659(17) 0.21308(16) -0.34721(11) 0.0362(5) Uani 1 1 d . . . . .
C27 C 0.0347(2) 0.12777(17) -0.34118(13) 0.0445(6) Uani 1 1 d . . . . .
H27 H 0.0470 0.1114 -0.2981 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0353(2) 0.06705(18) -0.39878(13) 0.0467(6) Uani 1 1 d . . . . .
H28 H -0.0704 0.0108 -0.3937 0.056 Uiso 1 1 calc R U . . .
C29 C -0.05328(18) 0.08963(17) -0.46381(12) 0.0425(6) Uani 1 1 d . . . . .
C30 C 0.00017(19) 0.17255(19) -0.47108(13) 0.0471(6) Uani 1 1 d . . . . .
H30 H -0.0106 0.1876 -0.5150 0.056 Uiso 1 1 calc R U . . .
C31 C 0.07019(19) 0.23428(17) -0.41359(12) 0.0441(6) Uani 1 1 d . . . . .
H31 H 0.1062 0.2899 -0.4195 0.053 Uiso 1 1 calc R U . . .
C32 C -0.1335(2) 0.02378(19) -0.52295(13) 0.0487(7) Uani 1 1 d . . . . .
C33 C 0.29138(17) 0.33281(16) -0.35377(11) 0.0371(5) Uani 1 1 d . . . . .
C34 C 0.29845(17) 0.25005(17) -0.39116(12) 0.0392(6) Uani 1 1 d . . . . .
H34 H 0.2694 0.1985 -0.3762 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3481(2) 0.24354(18) -0.45035(13) 0.0477(6) Uani 1 1 d . . . . .
H35 H 0.3525 0.1878 -0.4749 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3920(2) 0.32081(19) -0.47354(12) 0.0469(6) Uani 1 1 d . . . . .
C37 C 0.3848(2) 0.40312(18) -0.43709(13) 0.0463(6) Uani 1 1 d . . . . .
H37 H 0.4137 0.4544 -0.4524 0.056 Uiso 1 1 calc R U . . .
C38 C 0.33472(19) 0.40979(17) -0.37784(12) 0.0426(6) Uani 1 1 d . . . . .
H38 H 0.3298 0.4654 -0.3539 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4481(2) 0.3130(2) -0.53665(15) 0.0599(8) Uani 1 1 d . . . . .
C40 C 0.56491(15) 0.67146(14) -0.03668(10) 0.0274(5) Uani 1 1 d . . . . .
C41 C 0.58569(16) 0.76473(15) -0.02649(11) 0.0321(5) Uani 1 1 d . . . . .
H41 H 0.5388 0.7916 -0.0126 0.039 Uiso 1 1 calc R U . . .
C42 C 0.67470(16) 0.81745(15) -0.03681(12) 0.0325(5) Uani 1 1 d . . . . .
H42 H 0.6864 0.8790 -0.0312 0.039 Uiso 1 1 calc R U . . .
C43 C 0.74677(15) 0.77972(14) -0.05541(11) 0.0315(5) Uani 1 1 d . . . . .
C44 C 0.72853(16) 0.68736(15) -0.06387(11) 0.0318(5) Uani 1 1 d . . . . .
H44 H 0.7771 0.6618 -0.0752 0.038 Uiso 1 1 calc R U . . .
C45 C 0.63840(16) 0.63341(14) -0.05555(11) 0.0301(5) Uani 1 1 d . . . . .
H45 H 0.6265 0.5717 -0.0625 0.036 Uiso 1 1 calc R U . . .
C46 C 0.84222(16) 0.83590(15) -0.06838(12) 0.0335(5) Uani 1 1 d . . . . .
C47 C 0.47809(15) 0.70701(15) 0.10033(10) 0.0304(5) Uani 1 1 d . . . . .
C48 C 0.44047(18) 0.77456(16) 0.13063(12) 0.0394(5) Uani 1 1 d . . . . .
H48 H 0.3786 0.7724 0.1112 0.047 Uiso 1 1 calc R U . . .
C49 C 0.4953(2) 0.84613(18) 0.19043(13) 0.0472(6) Uani 1 1 d . . . . .
H49 H 0.4708 0.8928 0.2091 0.057 Uiso 1 1 calc R U . . .
C50 C 0.58548(19) 0.84799(17) 0.22196(12) 0.0434(6) Uani 1 1 d . . . . .
C51 C 0.62070(17) 0.77691(16) 0.19442(11) 0.0362(5) Uani 1 1 d . . . . .
H51 H 0.6794 0.7757 0.2171 0.043 Uiso 1 1 calc R U . . .
C52 C 0.56797(15) 0.70785(15) 0.13299(11) 0.0313(5) Uani 1 1 d . . . . .
H52 H 0.5930 0.6618 0.1136 0.038 Uiso 1 1 calc R U . . .
C53 C 0.6462(2) 0.92559(19) 0.28363(14) 0.0543(7) Uani 1 1 d . . . . .
C54 C 0.01140(14) 0.41859(15) 0.11870(11) 0.0295(5) Uani 1 1 d . . . . .
C55 C -0.00794(17) 0.35059(16) 0.15522(12) 0.0359(5) Uani 1 1 d . . . . .
H55 H 0.0021 0.2959 0.1351 0.043 Uiso 1 1 calc R U . . .
C56 C -0.0424(2) 0.3649(2) 0.22197(14) 0.0507(7) Uani 1 1 d . . . . .
H56 H -0.0564 0.3192 0.2459 0.061 Uiso 1 1 calc R U . . .
C57 C -0.0559(2) 0.4467(2) 0.25312(15) 0.0518(7) Uani 1 1 d . . . . .
C58 C -0.0338(2) 0.51474(18) 0.21740(14) 0.0489(6) Uani 1 1 d . . . . .
H58 H -0.0419 0.5701 0.2383 0.059 Uiso 1 1 calc R U . . .
C59 C 0.00022(18) 0.50115(17) 0.15122(12) 0.0378(5) Uani 1 1 d . . . . .
H59 H 0.0158 0.5477 0.1282 0.045 Uiso 1 1 calc R U . . .
C60 C -0.0927(3) 0.4616(3) 0.32450(19) 0.0737(10) Uani 1 1 d . . . . .
C68 C 0.3724(3) 0.5119(5) 0.25071(18) 0.0973(17) Uani 1 1 d . . . . .
C69 C 0.4459(2) 0.5986(3) 0.27628(18) 0.0687(9) Uani 1 1 d . . . . .
H69 H 0.5106 0.6027 0.2891 0.082 Uiso 1 1 calc R U . . .
C70 C 0.4211(4) 0.6732(5) 0.2816(3) 0.1062(17) Uani 1 1 d . . . . .
H70 H 0.4698 0.7285 0.3009 0.127 Uiso 1 1 calc R U . . .
C71 C 0.3314(4) 0.6744(6) 0.2612(3) 0.116(2) Uani 1 1 d . . . . .
H71 H 0.3174 0.7281 0.2642 0.139 Uiso 1 1 calc R U . . .
C72 C 0.2587(3) 0.5886(5) 0.2346(2) 0.0945(16) Uani 1 1 d . . . . .
H72 H 0.1950 0.5870 0.2211 0.113 Uiso 1 1 calc R U . . .
C73 C 0.2755(3) 0.5131(5) 0.22813(18) 0.0968(17) Uani 1 1 d . . . . .
H73 H 0.2250 0.4590 0.2088 0.116 Uiso 1 1 calc R U . . .
C74 C 0.4018(3) 0.4320(3) 0.24722(18) 0.0771(12) Uani 1 1 d . . . . .
C75 C 0.3457(5) 0.2837(5) 0.2412(3) 0.128(2) Uani 1 1 d . . . . .
H75A H 0.3968 0.2817 0.2123 0.153 Uiso 1 1 calc R U . . .
H75B H 0.2885 0.2331 0.2188 0.153 Uiso 1 1 calc R U . . .
H75C H 0.3666 0.2813 0.2900 0.153 Uiso 1 1 calc R U . . .
C76 C 0.1627(6) 0.4297(5) 0.3713(3) 0.143(3) Uani 1 1 d . . . . .
H76A H 0.1974 0.4379 0.3311 0.172 Uiso 1 1 calc R U . . .
H76B H 0.1036 0.4444 0.3644 0.172 Uiso 1 1 calc R U . . .
H76C H 0.1472 0.3679 0.3732 0.172 Uiso 1 1 calc R U . . .
C77 C 0.3170(4) 0.5554(5) 0.4366(3) 0.126(2) Uani 1 1 d . . . . .
H77A H 0.3376 0.6043 0.4806 0.151 Uiso 1 1 calc R U . . .
H77B H 0.3077 0.5786 0.3950 0.151 Uiso 1 1 calc R U . . .
H77C H 0.3658 0.5260 0.4307 0.151 Uiso 1 1 calc R U . . .
C78 C 0.1940(4) 0.4846(5) 0.5029(3) 0.1037(16) Uani 1 1 d . . . . .
H78 H 0.2311 0.5265 0.5457 0.124 Uiso 1 1 calc R U . . .
C80 C 0.0981(9) 0.0894(7) 0.2740(4) 0.226(7) Uani 1 1 d . . . . .
H80A H 0.0348 0.0611 0.2444 0.271 Uiso 1 1 calc R U . . .
H80B H 0.1179 0.0455 0.2930 0.271 Uiso 1 1 calc R U . . .
H80C H 0.1443 0.1137 0.2445 0.271 Uiso 1 1 calc R U . . .
C81 C 0.1697(5) 0.1981(6) 0.3923(3) 0.156(3) Uani 1 1 d . . . . .
H81A H 0.2296 0.1908 0.3782 0.188 Uiso 1 1 calc R U . . .
H81B H 0.1534 0.1697 0.4311 0.188 Uiso 1 1 calc R U . . .
H81C H 0.1775 0.2613 0.4090 0.188 Uiso 1 1 calc R U . . .
C82 C 0.0062(8) 0.1874(8) 0.3296(6) 0.195(6) Uani 1 1 d . . . . .
H82 H 0.0043 0.2314 0.3707 0.233 Uiso 1 1 calc R U . . .
C83 C -0.1627(2) -0.1143(2) 0.14253(16) 0.0512(7) Uani 1 1 d . . . . .
H83A H -0.1050 -0.1308 0.1352 0.061 Uiso 1 1 calc R U . . .
H83B H -0.2178 -0.1591 0.1097 0.061 Uiso 1 1 calc R U . . .
H83C H -0.1731 -0.1105 0.1925 0.061 Uiso 1 1 calc R U . . .
C84 C -0.2258(2) 0.0138(3) 0.14342(18) 0.0610(8) Uani 1 1 d . . . . .
H84A H -0.2311 0.0224 0.1946 0.073 Uiso 1 1 calc R U . . .
H84B H -0.2868 -0.0253 0.1142 0.073 Uiso 1 1 calc R U . . .
H84C H -0.2096 0.0712 0.1320 0.073 Uiso 1 1 calc R U . . .
C85 C -0.07052(18) 0.01569(17) 0.10439(14) 0.0421(6) Uani 1 1 d . . . . .
H85 H -0.0640 0.0723 0.0969 0.050 Uiso 1 1 calc R U . . .
N4 N -0.3595(3) 0.2728(2) 0.25081(17) 0.0747(9) Uani 1 1 d . . . . .
C86 C -0.3949(4) 0.2913(3) 0.3117(2) 0.0861(13) Uani 1 1 d . . . . .
H86A H -0.4180 0.2429 0.3318 0.103 Uiso 0.485(10) 1 calc R U P A 1
H86B H -0.4057 0.3464 0.3279 0.103 Uiso 0.515(10) 1 calc R U P A 2
O20 O -0.4021(5) 0.3653(3) 0.3472(3) 0.087(2) Uani 0.485(10) 1 d . . P A 1
O20B O -0.4134(6) 0.2354(4) 0.3472(3) 0.103(3) Uani 0.515(10) 1 d . . P A 2
C87 C -0.3248(6) 0.1939(4) 0.2287(4) 0.130(2) Uani 1 1 d . . . . .
H87A H -0.3617 0.1555 0.1823 0.156 Uiso 1 1 calc R U . . .
H87B H -0.3333 0.1606 0.2653 0.156 Uiso 1 1 calc R U . . .
H87C H -0.2571 0.2143 0.2244 0.156 Uiso 1 1 calc R U . . .
C88 C -0.3412(4) 0.3337(3) 0.2047(2) 0.0848(12) Uani 1 1 d . . . . .
H88A H -0.2731 0.3678 0.2139 0.102 Uiso 1 1 calc R U . . .
H88B H -0.3786 0.3742 0.2152 0.102 Uiso 1 1 calc R U . . .
H88C H -0.3596 0.2998 0.1540 0.102 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 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)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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 O2 H2O 109.5 . .
C32 O4 H4O 109.5 . .
C39 O5 H5O 109.5 . .
C46 O8 H8O 109.5 . .
C53 O10 H10O 109.5 . .
C60 O11 H11O 109.5 . .
C74 O16 C75 113.7(5) . .
C78 N1 C77 124.0(5) . .
C78 N1 C76 118.8(5) . .
C77 N1 C76 117.1(4) . .
C80 N2 C81 122.1(12) . .
C80 N2 C82 118.6(8) . .
C81 N2 C82 119.3(9) . .
C85 N3 C84 122.4(2) . .
C85 N3 C83 120.4(2) . .
C84 N3 C83 117.1(2) . .
C2 C1 C18 117.96(19) . .
C2 C1 C19 120.10(18) . .
C18 C1 C19 121.89(18) . .
C1 C2 C3 123.18(18) . .
C1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C2 C3 C16 118.97(17) . .
C2 C3 C4 122.17(17) . .
C16 C3 C4 118.84(18) . .
C9 C4 C5 118.91(18) . .
C9 C4 C3 120.15(17) . .
C5 C4 C3 120.78(19) . .
C6 C5 C4 121.7(2) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 119.57(18) . .
C5 C6 C26 116.79(19) . .
C7 C6 C26 123.54(18) . .
C8 C7 C6 118.27(19) . .
C8 C7 C33 117.8(2) . .
C6 C7 C33 123.84(18) . .
C7 C8 C9 123.0(2) . .
C7 C8 H8 118.5 . .
C9 C8 H8 118.5 . .
C8 C9 C4 118.55(18) . .
C8 C9 C10 121.39(19) . .
C4 C9 C10 120.06(18) . .
C11 C10 C15 118.72(17) . .
C11 C10 C9 121.80(17) . .
C15 C10 C9 119.48(19) . .
C12 C11 C10 123.36(17) . .
C12 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
C11 C12 C13 117.75(18) . .
C11 C12 C40 119.45(17) . .
C13 C12 C40 122.66(17) . .
C14 C13 C12 119.38(17) . .
C14 C13 C47 119.89(17) . .
C12 C13 C47 120.71(18) . .
C13 C14 C15 123.04(18) . .
C13 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C10 C15 C14 117.69(19) . .
C10 C15 C16 120.20(17) . .
C14 C15 C16 122.02(17) . .
C17 C16 C3 117.55(19) . .
C17 C16 C15 121.86(17) . .
C3 C16 C15 120.50(17) . .
C18 C17 C16 123.11(17) . .
C18 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C17 C18 C1 119.15(17) . .
C17 C18 C54 119.69(17) . .
C1 C18 C54 121.04(18) . .
C20 C19 C24 117.38(19) . .
C20 C19 C1 121.75(18) . .
C24 C19 C1 120.87(19) . .
C21 C20 C19 121.34(19) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 120.2(2) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C23 119.9(2) . .
C21 C22 C25 120.8(2) . .
C23 C22 C25 119.25(19) . .
C24 C23 C22 120.02(19) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C19 121.13(19) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
O1 C25 O2 122.5(2) . .
O1 C25 C22 120.7(2) . .
O2 C25 C22 116.80(19) . .
C27 C26 C31 118.5(2) . .
C27 C26 C6 120.7(2) . .
C31 C26 C6 120.6(2) . .
C28 C27 C26 120.6(2) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 120.5(3) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C30 C29 C28 119.2(2) . .
C30 C29 C32 122.2(2) . .
C28 C29 C32 118.5(2) . .
C29 C30 C31 120.9(2) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C30 C31 C26 120.2(2) . .
C30 C31 H31 119.9 . .
C26 C31 H31 119.9 . .
O3 C32 O4 124.0(2) . .
O3 C32 C29 123.0(2) . .
O4 C32 C29 113.0(2) . .
C34 C33 C38 118.8(2) . .
C34 C33 C7 120.7(2) . .
C38 C33 C7 120.4(2) . .
C35 C34 C33 120.7(2) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 120.1(2) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C37 C36 C35 119.6(2) . .
C37 C36 C39 121.0(3) . .
C35 C36 C39 119.4(2) . .
C36 C37 C38 120.4(3) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C37 C38 C33 120.4(2) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
O6 C39 O5 123.1(3) . .
O6 C39 C36 119.0(3) . .
O5 C39 C36 117.8(3) . .
C41 C40 C45 118.11(18) . .
C41 C40 C12 120.59(18) . .
C45 C40 C12 121.27(18) . .
C42 C41 C40 120.97(19) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C41 C42 C43 120.7(2) . .
C41 C42 H42 119.6 . .
C43 C42 H42 119.6 . .
C42 C43 C44 119.24(19) . .
C42 C43 C46 120.95(19) . .
C44 C43 C46 119.78(19) . .
C45 C44 C43 120.45(19) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C40 120.48(19) . .
C44 C45 H45 119.8 . .
C40 C45 H45 119.8 . .
O7 C46 O8 123.4(2) . .
O7 C46 C43 122.6(2) . .
O8 C46 C43 113.98(18) . .
C48 C47 C52 119.28(19) . .
C48 C47 C13 120.74(19) . .
C52 C47 C13 119.98(19) . .
C47 C48 C49 120.2(2) . .
C47 C48 H48 119.9 . .
C49 C48 H48 119.9 . .
C50 C49 C48 120.5(2) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 119.3(2) . .
C49 C50 C53 120.9(2) . .
C51 C50 C53 119.7(2) . .
C52 C51 C50 120.0(2) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C47 120.6(2) . .
C51 C52 H52 119.7 . .
C47 C52 H52 119.7 . .
O9 C53 O10 125.0(2) . .
O9 C53 C50 120.3(3) . .
O10 C53 C50 114.7(3) . .
C59 C54 C55 119.34(19) . .
C59 C54 C18 120.4(2) . .
C55 C54 C18 120.24(19) . .
C56 C55 C54 119.6(2) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C57 C56 C55 120.7(2) . .
C57 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
C56 C57 C58 119.2(2) . .
C56 C57 C60 120.4(3) . .
C58 C57 C60 120.3(3) . .
C59 C58 C57 120.5(2) . .
C59 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C58 C59 C54 120.5(2) . .
C58 C59 H59 119.7 . .
C54 C59 H59 119.7 . .
O12 C60 O11 123.7(3) . .
O12 C60 C57 120.0(3) . .
O11 C60 C57 116.2(3) . .
C69 C68 C73 115.6(6) . .
C69 C68 C74 118.1(4) . .
C73 C68 C74 126.3(5) . .
C70 C69 C68 119.6(4) . .
C70 C69 H69 120.2 . .
C68 C69 H69 120.2 . .
C69 C70 C71 124.7(7) . .
C69 C70 H70 117.6 . .
C71 C70 H70 117.6 . .
C70 C71 C72 115.7(7) . .
C70 C71 H71 122.1 . .
C72 C71 H71 122.1 . .
C73 C72 C71 124.0(5) . .
C73 C72 H72 118.0 . .
C71 C72 H72 118.0 . .
C72 C73 C68 120.2(6) . .
C72 C73 H73 119.9 . .
C68 C73 H73 119.9 . .
O15 C74 O16 124.9(5) . .
O15 C74 C68 125.5(4) . .
O16 C74 C68 109.7(4) . .
O16 C75 H75A 109.5 . .
O16 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
O16 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N1 C76 H76A 109.5 . .
N1 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N1 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N1 C77 H77A 109.5 . .
N1 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N1 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O17 C78 N1 125.2(5) . .
O17 C78 H78 117.4 . .
N1 C78 H78 117.4 . .
N2 C80 H80A 109.5 . .
N2 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N2 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N2 C81 H81A 109.5 . .
N2 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N2 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O18 C82 N2 127.1(13) . .
O18 C82 H82 116.5 . .
N2 C82 H82 116.5 . .
N3 C83 H83A 109.5 . .
N3 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N3 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N3 C84 H84A 109.5 . .
N3 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
N3 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O19 C85 N3 123.2(2) . .
O19 C85 H85 118.4 . .
N3 C85 H85 118.4 . .
C86 N4 C88 121.9(3) . .
C86 N4 C87 122.8(4) . .
C88 N4 C87 114.9(3) . .
O20B C86 N4 119.3(4) . .
O20 C86 N4 129.3(4) . .
O20 C86 H86A 115.4 . .
N4 C86 H86A 115.4 . .
O20B C86 H86B 120.3 . .
N4 C86 H86B 120.3 . .
N4 C87 H87A 109.5 . .
N4 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N4 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
N4 C88 H88A 109.5 . .
N4 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
N4 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C25 1.242(3) .
O2 C25 1.285(3) .
O2 H2O 0.8200 .
O3 C32 1.215(4) .
O4 C32 1.313(4) .
O4 H4O 0.8200 .
O5 C39 1.265(5) .
O5 H5O 0.8200 .
O6 C39 1.255(4) .
O7 C46 1.221(3) .
O8 C46 1.302(3) .
O8 H8O 0.8200 .
O9 C53 1.239(4) .
O10 C53 1.284(4) .
O10 H10O 0.8200 .
O11 C60 1.269(5) .
O11 H11O 0.8200 .
O12 C60 1.237(5) .
O15 C74 1.175(5) .
O16 C74 1.321(5) .
O16 C75 1.367(8) .
O17 C78 1.269(6) .
O18 C82 1.197(10) .
O19 C85 1.246(3) .
N1 C78 1.285(5) .
N1 C77 1.463(7) .
N1 C76 1.499(8) .
N2 C80 1.368(15) .
N2 C81 1.409(9) .
N2 C82 1.493(15) .
N3 C85 1.329(3) .
N3 C84 1.437(4) .
N3 C83 1.466(4) .
C1 C2 1.389(3) .
C1 C18 1.429(3) .
C1 C19 1.458(3) .
C2 C3 1.394(3) .
C2 H2 0.9300 .
C3 C16 1.421(3) .
C3 C4 1.478(3) .
C4 C9 1.401(3) .
C4 C5 1.411(3) .
C5 C6 1.392(3) .
C5 H5 0.9300 .
C6 C7 1.408(3) .
C6 C26 1.492(3) .
C7 C8 1.390(3) .
C7 C33 1.488(3) .
C8 C9 1.401(3) .
C8 H8 0.9300 .
C9 C10 1.471(3) .
C10 C11 1.399(3) .
C10 C15 1.413(3) .
C11 C12 1.392(3) .
C11 H11 0.9300 .
C12 C13 1.426(3) .
C12 C40 1.468(3) .
C13 C14 1.369(3) .
C13 C47 1.497(3) .
C14 C15 1.421(3) .
C14 H14 0.9300 .
C15 C16 1.450(3) .
C16 C17 1.413(3) .
C17 C18 1.374(3) .
C17 H17 0.9300 .
C18 C54 1.491(3) .
C19 C20 1.407(3) .
C19 C24 1.417(3) .
C20 C21 1.377(3) .
C20 H20 0.9300 .
C21 C22 1.391(3) .
C21 H21 0.9300 .
C22 C23 1.393(3) .
C22 C25 1.481(3) .
C23 C24 1.379(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C27 1.393(4) .
C26 C31 1.393(4) .
C27 C28 1.387(3) .
C27 H27 0.9300 .
C28 C29 1.385(4) .
C28 H28 0.9300 .
C29 C30 1.375(4) .
C29 C32 1.501(3) .
C30 C31 1.391(3) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 C34 1.391(4) .
C33 C38 1.407(4) .
C34 C35 1.382(3) .
C34 H34 0.9300 .
C35 C36 1.404(4) .
C35 H35 0.9300 .
C36 C37 1.380(4) .
C36 C39 1.502(3) .
C37 C38 1.386(3) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C40 C41 1.400(3) .
C40 C45 1.407(3) .
C41 C42 1.381(3) .
C41 H41 0.9300 .
C42 C43 1.384(3) .
C42 H42 0.9300 .
C43 C44 1.395(3) .
C43 C46 1.492(3) .
C44 C45 1.388(3) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C47 C48 1.383(3) .
C47 C52 1.392(3) .
C48 C49 1.399(3) .
C48 H48 0.9300 .
C49 C50 1.383(4) .
C49 H49 0.9300 .
C50 C51 1.394(4) .
C50 C53 1.488(3) .
C51 C52 1.391(3) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C54 C59 1.388(3) .
C54 C55 1.394(3) .
C55 C56 1.391(3) .
C55 H55 0.9300 .
C56 C57 1.385(4) .
C56 H56 0.9300 .
C57 C58 1.386(4) .
C57 C60 1.487(3) .
C58 C59 1.378(3) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C68 C69 1.432(7) .
C68 C73 1.443(6) .
C68 C74 1.454(8) .
C69 C70 1.333(7) .
C69 H69 0.9300 .
C70 C71 1.333(7) .
C70 H70 0.9300 .
C71 C72 1.419(9) .
C71 H71 0.9300 .
C72 C73 1.283(8) .
C72 H72 0.9300 .
C73 H73 0.9300 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78 0.9300 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 H82 0.9300 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 H85 0.9300 .
N4 C86 1.308(4) .
N4 C88 1.436(5) .
N4 C87 1.481(6) .
C86 O20B 1.221(7) .
C86 O20 1.260(6) .
C86 H86A 0.9300 .
C86 H86B 0.9300 .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
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
O2 H2O O1 . . 2_455 2.624(2) 0.820 1.825 164.3 no
O4 H4O O9 . . 1_444 2.630(2) 0.820 1.814 173.6 no
O5 H5O O20B . . 1_654 2.582(9) 0.820 1.782 164.5 no
O8 H8O O19 . . 2_665 2.524(3) 0.820 1.713 170.0 no
O11 H11O O17 . . 2_566 2.569(5) 0.820 1.776 162.2 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 -0.8(3) . . . .
C19 C1 C2 C3 176.69(19) . . . .
C1 C2 C3 C16 1.5(3) . . . .
C1 C2 C3 C4 -177.19(19) . . . .
C2 C3 C4 C9 -176.9(2) . . . .
C16 C3 C4 C9 4.4(3) . . . .
C2 C3 C4 C5 7.7(3) . . . .
C16 C3 C4 C5 -170.94(19) . . . .
C9 C4 C5 C6 0.1(3) . . . .
C3 C4 C5 C6 175.4(2) . . . .
C4 C5 C6 C7 0.9(3) . . . .
C4 C5 C6 C26 -175.4(2) . . . .
C5 C6 C7 C8 -1.2(3) . . . .
C26 C6 C7 C8 174.8(2) . . . .
C5 C6 C7 C33 175.7(2) . . . .
C26 C6 C7 C33 -8.2(4) . . . .
C6 C7 C8 C9 0.6(4) . . . .
C33 C7 C8 C9 -176.5(2) . . . .
C7 C8 C9 C4 0.3(3) . . . .
C7 C8 C9 C10 -179.4(2) . . . .
C5 C4 C9 C8 -0.7(3) . . . .
C3 C4 C9 C8 -176.1(2) . . . .
C5 C4 C9 C10 179.01(19) . . . .
C3 C4 C9 C10 3.6(3) . . . .
C8 C9 C10 C11 -9.1(3) . . . .
C4 C9 C10 C11 171.2(2) . . . .
C8 C9 C10 C15 170.8(2) . . . .
C4 C9 C10 C15 -8.9(3) . . . .
C15 C10 C11 C12 -2.4(3) . . . .
C9 C10 C11 C12 177.6(2) . . . .
C10 C11 C12 C13 1.1(3) . . . .
C10 C11 C12 C40 -174.71(19) . . . .
C11 C12 C13 C14 -0.1(3) . . . .
C40 C12 C13 C14 175.50(19) . . . .
C11 C12 C13 C47 178.26(19) . . . .
C40 C12 C13 C47 -6.1(3) . . . .
C12 C13 C14 C15 0.6(3) . . . .
C47 C13 C14 C15 -177.84(19) . . . .
C11 C10 C15 C14 2.6(3) . . . .
C9 C10 C15 C14 -177.30(18) . . . .
C11 C10 C15 C16 -173.99(18) . . . .
C9 C10 C15 C16 6.1(3) . . . .
C13 C14 C15 C10 -1.8(3) . . . .
C13 C14 C15 C16 174.72(19) . . . .
C2 C3 C16 C17 -2.6(3) . . . .
C4 C3 C16 C17 176.14(17) . . . .
C2 C3 C16 C15 174.07(18) . . . .
C4 C3 C16 C15 -7.2(3) . . . .
C10 C15 C16 C17 178.49(19) . . . .
C14 C15 C16 C17 2.0(3) . . . .
C10 C15 C16 C3 2.0(3) . . . .
C14 C15 C16 C3 -174.50(19) . . . .
C3 C16 C17 C18 3.3(3) . . . .
C15 C16 C17 C18 -173.34(18) . . . .
C16 C17 C18 C1 -2.6(3) . . . .
C16 C17 C18 C54 173.46(18) . . . .
C2 C1 C18 C17 1.3(3) . . . .
C19 C1 C18 C17 -176.14(18) . . . .
C2 C1 C18 C54 -174.74(18) . . . .
C19 C1 C18 C54 7.8(3) . . . .
C2 C1 C19 C20 49.4(3) . . . .
C18 C1 C19 C20 -133.2(2) . . . .
C2 C1 C19 C24 -129.9(2) . . . .
C18 C1 C19 C24 47.5(3) . . . .
C24 C19 C20 C21 -0.2(3) . . . .
C1 C19 C20 C21 -179.5(2) . . . .
C19 C20 C21 C22 -0.6(4) . . . .
C20 C21 C22 C23 0.5(4) . . . .
C20 C21 C22 C25 179.3(2) . . . .
C21 C22 C23 C24 0.5(3) . . . .
C25 C22 C23 C24 -178.4(2) . . . .
C22 C23 C24 C19 -1.3(3) . . . .
C20 C19 C24 C23 1.2(3) . . . .
C1 C19 C24 C23 -179.49(18) . . . .
C21 C22 C25 O1 170.0(2) . . . .
C23 C22 C25 O1 -11.2(3) . . . .
C21 C22 C25 O2 -9.8(3) . . . .
C23 C22 C25 O2 169.1(2) . . . .
C5 C6 C26 C27 -43.9(3) . . . .
C7 C6 C26 C27 140.0(3) . . . .
C5 C6 C26 C31 131.6(2) . . . .
C7 C6 C26 C31 -44.6(3) . . . .
C31 C26 C27 C28 -3.2(4) . . . .
C6 C26 C27 C28 172.3(2) . . . .
C26 C27 C28 C29 1.3(4) . . . .
C27 C28 C29 C30 1.0(4) . . . .
C27 C28 C29 C32 -176.6(3) . . . .
C28 C29 C30 C31 -1.4(4) . . . .
C32 C29 C30 C31 176.2(3) . . . .
C29 C30 C31 C26 -0.6(4) . . . .
C27 C26 C31 C30 2.8(4) . . . .
C6 C26 C31 C30 -172.7(2) . . . .
C30 C29 C32 O3 -166.9(3) . . . .
C28 C29 C32 O3 10.7(4) . . . .
C30 C29 C32 O4 11.7(4) . . . .
C28 C29 C32 O4 -170.7(3) . . . .
C8 C7 C33 C34 127.9(2) . . . .
C6 C7 C33 C34 -49.0(3) . . . .
C8 C7 C33 C38 -48.3(3) . . . .
C6 C7 C33 C38 134.8(3) . . . .
C38 C33 C34 C35 0.8(4) . . . .
C7 C33 C34 C35 -175.4(2) . . . .
C33 C34 C35 C36 -0.1(4) . . . .
C34 C35 C36 C37 -0.3(4) . . . .
C34 C35 C36 C39 178.3(3) . . . .
C35 C36 C37 C38 0.1(4) . . . .
C39 C36 C37 C38 -178.5(3) . . . .
C36 C37 C38 C33 0.5(4) . . . .
C34 C33 C38 C37 -1.0(4) . . . .
C7 C33 C38 C37 175.3(2) . . . .
C37 C36 C39 O6 -11.5(5) . . . .
C35 C36 C39 O6 169.9(3) . . . .
C37 C36 C39 O5 165.0(3) . . . .
C35 C36 C39 O5 -13.6(5) . . . .
C11 C12 C40 C41 121.0(2) . . . .
C13 C12 C40 C41 -54.6(3) . . . .
C11 C12 C40 C45 -56.9(3) . . . .
C13 C12 C40 C45 127.6(2) . . . .
C45 C40 C41 C42 1.9(3) . . . .
C12 C40 C41 C42 -175.97(18) . . . .
C40 C41 C42 C43 -1.9(3) . . . .
C41 C42 C43 C44 0.2(3) . . . .
C41 C42 C43 C46 178.53(19) . . . .
C42 C43 C44 C45 1.6(3) . . . .
C46 C43 C44 C45 -176.81(19) . . . .
C43 C44 C45 C40 -1.6(3) . . . .
C41 C40 C45 C44 -0.2(3) . . . .
C12 C40 C45 C44 177.69(17) . . . .
C42 C43 C46 O7 174.2(2) . . . .
C44 C43 C46 O7 -7.5(3) . . . .
C42 C43 C46 O8 -5.7(3) . . . .
C44 C43 C46 O8 172.7(2) . . . .
C14 C13 C47 C48 -56.0(3) . . . .
C12 C13 C47 C48 125.6(2) . . . .
C14 C13 C47 C52 123.9(2) . . . .
C12 C13 C47 C52 -54.5(3) . . . .
C52 C47 C48 C49 4.3(3) . . . .
C13 C47 C48 C49 -175.9(2) . . . .
C47 C48 C49 C50 -3.0(4) . . . .
C48 C49 C50 C51 -1.2(4) . . . .
C48 C49 C50 C53 177.5(2) . . . .
C49 C50 C51 C52 3.9(4) . . . .
C53 C50 C51 C52 -174.8(2) . . . .
C50 C51 C52 C47 -2.6(3) . . . .
C48 C47 C52 C51 -1.5(3) . . . .
C13 C47 C52 C51 178.6(2) . . . .
C49 C50 C53 O9 -176.1(3) . . . .
C51 C50 C53 O9 2.6(4) . . . .
C49 C50 C53 O10 3.6(5) . . . .
C51 C50 C53 O10 -177.7(3) . . . .
C17 C18 C54 C59 53.2(3) . . . .
C1 C18 C54 C59 -130.8(2) . . . .
C17 C18 C54 C55 -123.9(2) . . . .
C1 C18 C54 C55 52.1(3) . . . .
C59 C54 C55 C56 2.9(3) . . . .
C18 C54 C55 C56 -180.0(2) . . . .
C54 C55 C56 C57 -1.2(4) . . . .
C55 C56 C57 C58 -0.7(5) . . . .
C55 C56 C57 C60 -180.0(3) . . . .
C56 C57 C58 C59 0.8(5) . . . .
C60 C57 C58 C59 -179.9(3) . . . .
C57 C58 C59 C54 1.0(4) . . . .
C55 C54 C59 C58 -2.9(4) . . . .
C18 C54 C59 C58 -180.0(2) . . . .
C56 C57 C60 O12 -16.0(6) . . . .
C58 C57 C60 O12 164.7(5) . . . .
C56 C57 C60 O11 161.1(4) . . . .
C58 C57 C60 O11 -18.2(6) . . . .
C73 C68 C69 C70 3.6(5) . . . .
C74 C68 C69 C70 -178.6(3) . . . .
C68 C69 C70 C71 -3.4(6) . . . .
C69 C70 C71 C72 2.2(6) . . . .
C70 C71 C72 C73 -1.6(6) . . . .
C71 C72 C73 C68 2.1(6) . . . .
C69 C68 C73 C72 -3.0(5) . . . .
C74 C68 C73 C72 179.4(3) . . . .
C75 O16 C74 O15 0.2(5) . . . .
C75 O16 C74 C68 179.9(3) . . . .
C69 C68 C74 O15 -19.2(5) . . . .
C73 C68 C74 O15 158.3(3) . . . .
C69 C68 C74 O16 161.0(3) . . . .
C73 C68 C74 O16 -21.4(4) . . . .
C77 N1 C78 O17 -176.8(6) . . . .
C76 N1 C78 O17 5.6(9) . . . .
C80 N2 C82 O18 -3.8(11) . . . .
C81 N2 C82 O18 178.3(7) . . . .
C84 N3 C85 O19 178.0(3) . . . .
C83 N3 C85 O19 2.1(4) . . . .
C88 N4 C86 O20B 176.6(6) . . . .
C87 N4 C86 O20B -10.8(10) . . . .
C88 N4 C86 O20 -14.0(9) . . . .
C87 N4 C86 O20 158.6(8) . . . .
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 0.500 1.000 0.500 765 95 ' '
2 0.125 0.268 0.229 8 0 ' '
3 0.875 0.732 0.771 8 0 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139186795
