#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/84/7118401.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_7118401
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), 2(C3 H7 N O)'
_chemical_formula_sum            'C166 H126 N2 O36'
_chemical_formula_weight         2724.81
_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                101.571(2)
_cell_angle_beta                 99.3676(17)
_cell_angle_gamma                103.5540(8)
_cell_formula_units_Z            2
_cell_length_a                   15.3014(3)
_cell_length_b                   20.3447(5)
_cell_length_c                   28.1624(6)
_cell_measurement_reflns_used    47599
_cell_measurement_temperature    213
_cell_volume                     8144.6(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    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement.details
' 1.00 degrees, 1.7 sec, detector distance 55.00 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  0.040
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_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       -29
_diffrn_reflns_number            47599
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.822
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            color
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colum
_exptl_crystal_F_000             2848.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1846
_refine_ls_number_reflns         23547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1161
_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          0.3509
_refine_ls_wR_factor_ref         0.3746
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15717
_reflns_number_total             23547
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc07690k2.cif
_cod_data_source_block           1_2Dimp
_cod_database_code               7118401
_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 -0.0400(4) 0.8932(9) 1.0340(3) 0.432(12) Uani 1 1 d . . . . .
H1O H -0.0734 0.8927 1.0540 0.519 Uiso 1 1 calc R U . . .
O2 O 0.0587(3) 0.9107(2) 1.10080(18) 0.1093(13) Uani 1 1 d . . . . .
O3 O 0.3282(3) 1.3043(2) 1.08169(16) 0.1134(14) Uani 1 1 d . . . . .
O4 O 0.4697(3) 1.31347(19) 1.12149(15) 0.1106(13) Uani 1 1 d . . . . .
H4O H 0.4618 1.3485 1.1384 0.133 Uiso 1 1 calc R U . . .
O5 O 0.9351(9) 1.3547(6) 0.8805(5) 0.450(13) Uani 1 1 d . . . . .
H5O H 0.9686 1.3923 0.8800 0.540 Uiso 1 1 calc R U . . .
O6 O 0.8802(3) 1.3528(2) 0.8039(2) 0.1300(16) Uani 1 1 d . . . . .
O7 O 0.9887(3) 1.0281(2) 0.68494(14) 0.1086(13) Uani 1 1 d . . . . .
H7O H 1.0189 1.0295 0.6635 0.130 Uiso 1 1 calc R U . . .
O8 O 0.8766(2) 0.97171(19) 0.61878(13) 0.0886(10) Uani 1 1 d . . . . .
O9 O 0.5189(3) 0.48289(18) 0.63687(16) 0.1039(12) Uani 1 1 d . . . . .
H9O H 0.5235 0.4572 0.6115 0.125 Uiso 1 1 calc R U . . .
O10 O 0.3827(4) 0.4767(2) 0.58970(16) 0.1157(14) Uani 1 1 d . . . . .
O11 O 0.1075(4) 0.4194(3) 0.8180(4) 0.231(4) Uani 1 1 d . . . . .
O12 O -0.0019(4) 0.4681(2) 0.8014(2) 0.1377(18) Uani 1 1 d . . . . .
H12O H -0.0323 0.4338 0.8083 0.165 Uiso 1 1 calc R U . . .
O13 O 0.0596(3) 1.0940(2) 0.83814(14) 0.0978(11) Uani 1 1 d . . . . .
H13O H 0.0285 1.0936 0.8593 0.117 Uiso 1 1 calc R U . . .
O14 O 0.1365(2) 1.0439(2) 0.88771(15) 0.1001(11) Uani 1 1 d . . . . .
O15 O 0.0227(2) 0.70671(15) 0.65020(14) 0.0901(10) Uani 1 1 d . . . . .
H15O H -0.0081 0.6665 0.6468 0.108 Uiso 1 1 calc R U . . .
O16 O 0.1367(2) 0.66354(17) 0.67621(16) 0.0992(11) Uani 1 1 d . . . . .
O17 O 0.4964(3) 0.64148(19) 0.41963(17) 0.1178(15) Uani 1 1 d . . . . .
O18 O 0.6342(3) 0.65161(19) 0.46288(15) 0.1099(13) Uani 1 1 d . . . . .
H18O H 0.6220 0.6108 0.4473 0.132 Uiso 1 1 calc R U . . .
O19 O 0.8928(2) 0.97816(18) 0.37267(14) 0.0897(10) Uani 1 1 d . . . . .
O20 O 1.0053(3) 1.0388(2) 0.43786(14) 0.0983(11) Uani 1 1 d . . . . .
H20O H 1.0360 1.0384 0.4165 0.118 Uiso 1 1 calc R U . . .
O21 O 1.0271(3) 1.54226(17) 0.67631(15) 0.1012(12) Uani 1 1 d . . . . .
H21O H 1.0592 1.5792 0.6738 0.121 Uiso 1 1 calc R U . . .
O22 O 0.9141(2) 1.57965(16) 0.63889(14) 0.0916(10) Uani 1 1 d . . . . .
O23 O 0.6724(3) 1.57846(19) 0.86024(16) 0.1086(13) Uani 1 1 d . . . . .
H23O H 0.6666 1.6162 0.8741 0.130 Uiso 1 1 calc R U . . .
O24 O 0.5260(3) 1.56519(19) 0.82165(15) 0.1070(12) Uani 1 1 d . . . . .
O25 O 0.8092(4) 0.8365(2) 0.71028(19) 0.1250(14) Uani 1 1 d . . . . .
O26 O 0.6716(3) 0.8055(2) 0.72774(17) 0.1166(13) Uani 1 1 d . . . . .
O27 O 1.0840(4) 0.7852(2) 0.8443(2) 0.1263(15) Uani 1 1 d . . . . .
O28 O 1.0509(3) 0.8125(2) 0.77258(16) 0.1147(13) Uani 1 1 d . . . . .
O29 O 0.6745(4) 0.6187(3) 0.5979(2) 0.1501(18) Uani 1 1 d . . . . .
O30 O 0.7152(3) 0.5565(2) 0.53458(19) 0.1243(14) Uani 1 1 d . . . . .
O31 O 0.5614(4) 1.2184(3) 0.40405(19) 0.1373(16) Uani 1 1 d . . . . .
O32 O 0.5888(4) 1.3205(3) 0.4589(2) 0.1286(15) Uani 1 1 d . . . . .
O33 O 0.9658(5) 1.4552(3) 0.5613(2) 0.1418(18) Uani 1 1 d . . . . .
O34 O 0.6686(5) 0.6133(4) 0.3366(4) 0.204(3) Uani 1 1 d . . . . .
O35 O 1.0642(6) 0.8088(5) 0.3601(4) 0.203(3) Uani 1 1 d . . . . .
O36 O 0.9727(6) 0.7898(3) 0.2858(4) 0.183(3) Uani 1 1 d . . . . .
N1 N 0.8855(4) 1.4312(3) 0.4822(2) 0.1126(16) Uani 1 1 d . . . . .
N2 N 0.8166(5) 0.6079(3) 0.3517(3) 0.137(2) Uani 1 1 d . . . . .
C1 C 0.3203(3) 0.90653(19) 0.90711(16) 0.0688(11) Uani 1 1 d . . . . .
H1 H 0.2746 0.8647 0.9010 0.083 Uiso 1 1 calc R U . . .
C2 C 0.3199(3) 0.9621(2) 0.94462(17) 0.0695(11) Uani 1 1 d . . . . .
C3 C 0.3888(3) 1.02506(19) 0.95373(16) 0.0678(11) Uani 1 1 d . . . . .
C4 C 0.4544(3) 1.03010(19) 0.92481(16) 0.0683(11) Uani 1 1 d . . . . .
H4 H 0.5000 1.0720 0.9313 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4548(3) 0.97477(19) 0.88628(16) 0.0678(11) Uani 1 1 d . . . . .
C6 C 0.5201(3) 0.98199(18) 0.85421(16) 0.0665(11) Uani 1 1 d . . . . .
C7 C 0.5808(3) 1.04759(19) 0.85655(16) 0.0696(12) Uani 1 1 d . . . . .
H7 H 0.5798 1.0864 0.8801 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6409(3) 1.05652(19) 0.82582(16) 0.0662(11) Uani 1 1 d . . . . .
C9 C 0.6431(3) 0.9984(2) 0.78960(16) 0.0690(11) Uani 1 1 d . . . . .
C10 C 0.5829(3) 0.9344(2) 0.78643(16) 0.0703(12) Uani 1 1 d . . . . .
H10 H 0.5833 0.8961 0.7621 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5218(3) 0.92419(19) 0.81748(15) 0.0651(11) Uani 1 1 d . . . . .
C12 C 0.4589(3) 0.85506(18) 0.81360(16) 0.0658(11) Uani 1 1 d . . . . .
C13 C 0.4654(3) 0.7947(2) 0.78179(16) 0.0708(12) Uani 1 1 d . . . . .
H13 H 0.5116 0.7989 0.7639 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4069(3) 0.7299(2) 0.77578(17) 0.0707(11) Uani 1 1 d . . . . .
C15 C 0.3371(3) 0.7234(2) 0.80290(16) 0.0694(11) Uani 1 1 d . . . . .
C16 C 0.3295(3) 0.78309(19) 0.83383(17) 0.0716(12) Uani 1 1 d . . . . .
H16 H 0.2815 0.7790 0.8505 0.086 Uiso 1 1 calc R U . . .
C17 C 0.3903(3) 0.84916(19) 0.84115(16) 0.0650(11) Uani 1 1 d . . . . .
C18 C 0.3865(3) 0.91036(18) 0.87783(16) 0.0655(11) Uani 1 1 d . . . . .
C19 C 0.2480(3) 0.9507(2) 0.97421(18) 0.0729(12) Uani 1 1 d . . . . .
C20 C 0.1570(3) 0.9181(3) 0.9502(2) 0.0927(16) Uani 1 1 d . . . . .
H20 H 0.1410 0.9051 0.9156 0.111 Uiso 1 1 calc R U . . .
C21 C 0.0899(4) 0.9047(4) 0.9770(2) 0.123(2) Uani 1 1 d . . . . .
H21 H 0.0292 0.8827 0.9603 0.148 Uiso 1 1 calc R U . . .
C22 C 0.1116(4) 0.9235(3) 1.0279(2) 0.1010(18) Uani 1 1 d . . . . .
C23 C 0.2034(3) 0.9553(2) 1.05323(19) 0.0808(13) Uani 1 1 d . . . . .
H23 H 0.2193 0.9666 1.0878 0.097 Uiso 1 1 calc R U . . .
C24 C 0.2704(3) 0.9699(2) 1.02583(18) 0.0735(12) Uani 1 1 d . . . . .
H24 H 0.3311 0.9928 1.0423 0.088 Uiso 1 1 calc R U . . .
C25 C 0.0409(5) 0.9038(5) 1.0561(3) 0.150(4) Uani 1 1 d . . . . .
C26 C 0.3894(3) 1.09030(19) 0.99006(16) 0.0678(12) Uani 1 1 d . . . . .
C27 C 0.3150(3) 1.1160(2) 0.98634(17) 0.0744(12) Uani 1 1 d . . . . .
H27 H 0.2621 1.0918 0.9620 0.089 Uiso 1 1 calc R U . . .
C28 C 0.3171(3) 1.1786(2) 1.01890(18) 0.0803(13) Uani 1 1 d . . . . .
H28 H 0.2655 1.1956 1.0163 0.096 Uiso 1 1 calc R U . . .
C29 C 0.3954(4) 1.2148(2) 1.05465(18) 0.0789(13) Uani 1 1 d . . . . .
C30 C 0.4711(4) 1.1892(2) 1.05892(18) 0.0790(13) Uani 1 1 d . . . . .
H30 H 0.5239 1.2135 1.0833 0.095 Uiso 1 1 calc R U . . .
C31 C 0.4686(3) 1.1269(2) 1.02689(17) 0.0737(12) Uani 1 1 d . . . . .
H31 H 0.5198 1.1095 1.0299 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3970(4) 1.2813(2) 1.0878(2) 0.0858(14) Uani 1 1 d . . . . .
C33 C 0.7014(3) 1.1282(2) 0.82981(18) 0.0738(12) Uani 1 1 d . . . . .
C34 C 0.6998(3) 1.1566(2) 0.78917(19) 0.0807(13) Uani 1 1 d . . . . .
H34 H 0.6596 1.1315 0.7591 0.097 Uiso 1 1 calc R U . . .
C35 C 0.7569(4) 1.2214(2) 0.7923(2) 0.0864(14) Uani 1 1 d . . . . .
H35 H 0.7554 1.2394 0.7644 0.104 Uiso 1 1 calc R U . . .
C36 C 0.8157(4) 1.2593(3) 0.8361(3) 0.123(2) Uani 1 1 d . . . . .
C37 C 0.8167(6) 1.2315(3) 0.8778(3) 0.147(3) Uani 1 1 d . . . . .
H37 H 0.8567 1.2566 0.9079 0.176 Uiso 1 1 calc R U . . .
C38 C 0.7581(4) 1.1667(3) 0.8741(2) 0.1049(19) Uani 1 1 d . . . . .
H38 H 0.7575 1.1492 0.9021 0.126 Uiso 1 1 calc R U . . .
C39 C 0.8789(7) 1.3289(5) 0.8399(5) 0.198(5) Uani 1 1 d . . . . .
C40 C 0.7105(3) 1.0019(2) 0.75728(18) 0.0712(12) Uani 1 1 d . . . . .
C41 C 0.6808(3) 0.9763(2) 0.70538(18) 0.0747(12) Uani 1 1 d . . . . .
H41 H 0.6181 0.9595 0.6911 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7435(3) 0.9761(2) 0.67556(18) 0.0789(13) Uani 1 1 d . . . . .
H42 H 0.7232 0.9583 0.6414 0.095 Uiso 1 1 calc R U . . .
C43 C 0.8375(3) 1.0024(2) 0.69665(19) 0.0771(13) Uani 1 1 d . . . . .
C44 C 0.8671(3) 1.0274(2) 0.74728(19) 0.0799(13) Uani 1 1 d . . . . .
H44 H 0.9298 1.0446 0.7613 0.096 Uiso 1 1 calc R U . . .
C45 C 0.8044(3) 1.0271(2) 0.77759(18) 0.0766(12) Uani 1 1 d . . . . .
H45 H 0.8254 1.0440 0.8118 0.092 Uiso 1 1 calc R U . . .
C46 C 0.9031(4) 0.9996(3) 0.6643(2) 0.0802(13) Uani 1 1 d . . . . .
C47 C 0.4180(3) 0.6706(2) 0.73897(17) 0.0733(12) Uani 1 1 d . . . . .
C48 C 0.3405(4) 0.6253(2) 0.70232(19) 0.0814(13) Uani 1 1 d . . . . .
H48 H 0.2819 0.6305 0.7028 0.098 Uiso 1 1 calc R U . . .
C49 C 0.3529(4) 0.5741(2) 0.6664(2) 0.0846(14) Uani 1 1 d . . . . .
H49 H 0.3025 0.5466 0.6414 0.102 Uiso 1 1 calc R U . . .
C50 C 0.4387(4) 0.5620(2) 0.66620(19) 0.0853(14) Uani 1 1 d . . . . .
C51 C 0.5142(4) 0.6050(2) 0.7021(2) 0.0891(15) Uani 1 1 d . . . . .
H51 H 0.5720 0.5979 0.7021 0.107 Uiso 1 1 calc R U . . .
C52 C 0.5043(4) 0.6584(2) 0.7382(2) 0.0835(14) Uani 1 1 d . . . . .
H52 H 0.5556 0.6867 0.7623 0.100 Uiso 1 1 calc R U . . .
C53 C 0.4461(5) 0.5031(3) 0.6279(2) 0.0943(16) Uani 1 1 d . . . . .
C54 C 0.2719(3) 0.6555(2) 0.80142(18) 0.0763(13) Uani 1 1 d . . . . .
C55 C 0.1776(3) 0.6483(2) 0.7941(2) 0.0834(14) Uani 1 1 d . . . . .
H55 H 0.1557 0.6857 0.7886 0.100 Uiso 1 1 calc R U . . .
C56 C 0.1162(4) 0.5877(2) 0.7947(2) 0.0895(15) Uani 1 1 d . . . . .
H56 H 0.0533 0.5835 0.7885 0.107 Uiso 1 1 calc R U . . .
C57 C 0.1488(4) 0.5322(2) 0.8048(2) 0.0937(16) Uani 1 1 d . . . . .
C58 C 0.2406(4) 0.5383(2) 0.8117(2) 0.0974(17) Uani 1 1 d . . . . .
H58 H 0.2622 0.5010 0.8179 0.117 Uiso 1 1 calc R U . . .
C59 C 0.3031(4) 0.5994(2) 0.8098(2) 0.0914(15) Uani 1 1 d . . . . .
H59 H 0.3656 0.6023 0.8142 0.110 Uiso 1 1 calc R U . . .
C60 C 0.0831(6) 0.4683(3) 0.8087(3) 0.113(2) Uani 1 1 d . . . . .
C61 C 0.4214(3) 1.10322(19) 0.70577(16) 0.0679(11) Uani 1 1 d . . . . .
H61 H 0.4206 1.1463 0.7243 0.081 Uiso 1 1 calc R U . . .
C62 C 0.3619(3) 1.04359(19) 0.71104(16) 0.0653(11) Uani 1 1 d . . . . .
C63 C 0.3636(3) 0.97840(19) 0.68350(16) 0.0663(11) Uani 1 1 d . . . . .
C64 C 0.4241(3) 0.97579(19) 0.65297(16) 0.0676(11) Uani 1 1 d . . . . .
H64 H 0.4256 0.9322 0.6357 0.081 Uiso 1 1 calc R U . . .
C65 C 0.4847(3) 1.03557(18) 0.64604(16) 0.0636(11) Uani 1 1 d . . . . .
C66 C 0.5457(3) 1.03169(18) 0.61235(15) 0.0622(10) Uani 1 1 d . . . . .
C67 C 0.5428(3) 0.96799(18) 0.58073(16) 0.0645(11) Uani 1 1 d . . . . .
H67 H 0.4983 0.9282 0.5810 0.077 Uiso 1 1 calc R U . . .
C68 C 0.6023(3) 0.96109(19) 0.54919(16) 0.0638(10) Uani 1 1 d . . . . .
C69 C 0.6692(3) 1.02220(19) 0.54751(16) 0.0646(11) Uani 1 1 d . . . . .
C70 C 0.6718(3) 1.08487(18) 0.57826(16) 0.0674(11) Uani 1 1 d . . . . .
H70 H 0.7153 1.1247 0.5772 0.081 Uiso 1 1 calc R U . . .
C71 C 0.6129(3) 1.09224(18) 0.61106(16) 0.0647(11) Uani 1 1 d . . . . .
C72 C 0.6140(3) 1.16030(18) 0.64217(16) 0.0650(11) Uani 1 1 d . . . . .
C73 C 0.6799(3) 1.22246(19) 0.64251(16) 0.0700(12) Uani 1 1 d . . . . .
H73 H 0.7254 1.2194 0.6246 0.084 Uiso 1 1 calc R U . . .
C74 C 0.6787(3) 1.28742(19) 0.66846(16) 0.0674(11) Uani 1 1 d . . . . .
C75 C 0.6106(3) 1.29241(19) 0.69596(16) 0.0681(11) Uani 1 1 d . . . . .
C76 C 0.5466(3) 1.23074(18) 0.69563(16) 0.0689(11) Uani 1 1 d . . . . .
H76 H 0.5013 1.2339 0.7136 0.083 Uiso 1 1 calc R U . . .
C77 C 0.5468(3) 1.16474(18) 0.66986(15) 0.0637(11) Uani 1 1 d . . . . .
C78 C 0.4824(3) 1.10169(18) 0.67389(15) 0.0637(11) Uani 1 1 d . . . . .
C79 C 0.3013(3) 1.05068(19) 0.74711(16) 0.0661(11) Uani 1 1 d . . . . .
C80 C 0.3116(3) 1.0225(2) 0.78849(18) 0.0740(12) Uani 1 1 d . . . . .
H80 H 0.3558 0.9985 0.7932 0.089 Uiso 1 1 calc R U . . .
C81 C 0.2565(3) 1.0303(2) 0.82244(18) 0.0767(13) Uani 1 1 d . . . . .
H81 H 0.2651 1.0123 0.8502 0.092 Uiso 1 1 calc R U . . .
C82 C 0.1891(3) 1.0643(2) 0.81575(17) 0.0723(12) Uani 1 1 d . . . . .
C83 C 0.1788(4) 1.0921(3) 0.77489(19) 0.0826(13) Uani 1 1 d . . . . .
H83 H 0.1330 1.1144 0.7695 0.099 Uiso 1 1 calc R U . . .
C84 C 0.2367(4) 1.0867(3) 0.74180(18) 0.0806(13) Uani 1 1 d . . . . .
H84 H 0.2314 1.1080 0.7156 0.097 Uiso 1 1 calc R U . . .
C85 C 0.1275(4) 1.0668(3) 0.8500(2) 0.0805(13) Uani 1 1 d . . . . .
C86 C 0.2979(3) 0.91153(19) 0.68321(16) 0.0654(11) Uani 1 1 d . . . . .
C87 C 0.3276(3) 0.8544(2) 0.69074(18) 0.0742(12) Uani 1 1 d . . . . .
H87 H 0.3905 0.8593 0.6995 0.089 Uiso 1 1 calc R U . . .
C88 C 0.2672(3) 0.7911(2) 0.68572(19) 0.0797(13) Uani 1 1 d . . . . .
H88 H 0.2894 0.7539 0.6913 0.096 Uiso 1 1 calc R U . . .
C89 C 0.1725(3) 0.7816(2) 0.67235(17) 0.0721(12) Uani 1 1 d . . . . .
C90 C 0.1416(3) 0.8383(2) 0.66543(18) 0.0750(12) Uani 1 1 d . . . . .
H90 H 0.0785 0.8330 0.6571 0.090 Uiso 1 1 calc R U . . .
C91 C 0.2023(3) 0.9028(2) 0.67058(17) 0.0727(12) Uani 1 1 d . . . . .
H91 H 0.1800 0.9402 0.6657 0.087 Uiso 1 1 calc R U . . .
C92 C 0.1090(4) 0.7120(2) 0.66673(19) 0.0787(13) Uani 1 1 d . . . . .
C93 C 0.5971(3) 0.88991(19) 0.52092(16) 0.0655(11) Uani 1 1 d . . . . .
C94 C 0.6708(3) 0.8615(2) 0.52931(17) 0.0728(12) Uani 1 1 d . . . . .
H94 H 0.7263 0.8888 0.5505 0.087 Uiso 1 1 calc R U . . .
C95 C 0.6614(3) 0.7919(2) 0.50586(18) 0.0776(12) Uani 1 1 d . . . . .
H95 H 0.7109 0.7731 0.5116 0.093 Uiso 1 1 calc R U . . .
C96 C 0.5792(3) 0.7506(2) 0.47417(18) 0.0772(13) Uani 1 1 d . . . . .
C97 C 0.5072(3) 0.7800(2) 0.46460(18) 0.0783(13) Uani 1 1 d . . . . .
H97 H 0.4530 0.7532 0.4421 0.094 Uiso 1 1 calc R U . . .
C98 C 0.5145(3) 0.8478(2) 0.48762(17) 0.0734(12) Uani 1 1 d . . . . .
H98 H 0.4648 0.8661 0.4813 0.088 Uiso 1 1 calc R U . . .
C99 C 0.5677(4) 0.6768(2) 0.4497(2) 0.0847(14) Uani 1 1 d . . . . .
C100 C 0.7332(3) 1.01937(19) 0.51370(17) 0.0679(11) Uani 1 1 d . . . . .
C101 C 0.8272(3) 1.0496(2) 0.53183(18) 0.0719(12) Uani 1 1 d . . . . .
H101 H 0.8496 1.0726 0.5652 0.086 Uiso 1 1 calc R U . . .
C102 C 0.8872(3) 1.0458(2) 0.50088(19) 0.0774(13) Uani 1 1 d . . . . .
H102 H 0.9502 1.0645 0.5139 0.093 Uiso 1 1 calc R U . . .
C103 C 0.8551(3) 1.0142(2) 0.44974(18) 0.0718(12) Uani 1 1 d . . . . .
C104 C 0.7609(3) 0.9849(2) 0.43163(18) 0.0759(12) Uani 1 1 d . . . . .
H104 H 0.7381 0.9627 0.3981 0.091 Uiso 1 1 calc R U . . .
C105 C 0.7013(3) 0.9884(2) 0.46298(17) 0.0717(12) Uani 1 1 d . . . . .
H105 H 0.6383 0.9697 0.4501 0.086 Uiso 1 1 calc R U . . .
C106 C 0.9204(3) 1.0090(2) 0.4173(2) 0.0758(13) Uani 1 1 d . . . . .
C107 C 0.7475(3) 1.35113(19) 0.66554(17) 0.0700(12) Uani 1 1 d . . . . .
C108 C 0.8408(3) 1.3598(2) 0.6796(2) 0.0837(14) Uani 1 1 d . . . . .
H108 H 0.8615 1.3250 0.6908 0.100 Uiso 1 1 calc R U . . .
C109 C 0.9047(4) 1.4198(2) 0.6775(2) 0.0834(14) Uani 1 1 d . . . . .
H109 H 0.9674 1.4249 0.6876 0.100 Uiso 1 1 calc R U . . .
C110 C 0.8750(3) 1.4716(2) 0.66036(18) 0.0742(12) Uani 1 1 d . . . . .
C111 C 0.7811(4) 1.4622(2) 0.6454(2) 0.0879(15) Uani 1 1 d . . . . .
H111 H 0.7602 1.4962 0.6331 0.105 Uiso 1 1 calc R U . . .
C112 C 0.7187(3) 1.4037(2) 0.64831(19) 0.0809(13) Uani 1 1 d . . . . .
H112 H 0.6560 1.3990 0.6386 0.097 Uiso 1 1 calc R U . . .
C113 C 0.9405(4) 1.5359(2) 0.6577(2) 0.0794(13) Uani 1 1 d . . . . .
C114 C 0.6071(3) 1.35878(19) 0.72807(17) 0.0705(12) Uani 1 1 d . . . . .
C115 C 0.6826(3) 1.3971(2) 0.76702(18) 0.0766(12) Uani 1 1 d . . . . .
H115 H 0.7357 1.3822 0.7713 0.092 Uiso 1 1 calc R U . . .
C116 C 0.6785(3) 1.4559(2) 0.79870(19) 0.0782(13) Uani 1 1 d . . . . .
H116 H 0.7283 1.4800 0.8250 0.094 Uiso 1 1 calc R U . . .
C117 C 0.6016(4) 1.4802(2) 0.79224(19) 0.0809(14) Uani 1 1 d . . . . .
C118 C 0.5266(4) 1.4442(2) 0.75331(19) 0.0852(14) Uani 1 1 d . . . . .
H118 H 0.4745 1.4603 0.7488 0.102 Uiso 1 1 calc R U . . .
C119 C 0.5304(4) 1.3835(2) 0.72109(19) 0.0811(13) Uani 1 1 d . . . . .
H119 H 0.4807 1.3595 0.6947 0.097 Uiso 1 1 calc R U . . .
C120 C 0.5990(4) 1.5447(2) 0.8265(2) 0.0903(15) Uani 1 1 d . . . . .
C121 C 0.9497(4) 0.7155(3) 0.7853(3) 0.1029(17) Uani 1 1 d . . . . .
C122 C 0.8909(5) 0.7060(3) 0.7393(3) 0.1089(19) Uani 1 1 d . . . . .
H122 H 0.9050 0.7374 0.7200 0.131 Uiso 1 1 calc R U . . .
C123 C 0.8134(5) 0.6514(4) 0.7225(3) 0.123(2) Uani 1 1 d . . . . .
H123 H 0.7741 0.6471 0.6924 0.148 Uiso 1 1 calc R U . . .
C124 C 0.7923(6) 0.6024(4) 0.7495(4) 0.133(3) Uani 1 1 d . . . . .
H124 H 0.7382 0.5661 0.7385 0.160 Uiso 1 1 calc R U . . .
C125 C 0.8498(8) 0.6081(6) 0.7908(5) 0.193(5) Uani 1 1 d . . . . .
H125 H 0.8389 0.5721 0.8067 0.232 Uiso 1 1 calc R U . . .
C126 C 0.9289(6) 0.6670(4) 0.8130(4) 0.152(3) Uani 1 1 d . . . . .
H126 H 0.9645 0.6723 0.8443 0.183 Uiso 1 1 calc R U . . .
C127 C 1.0348(5) 0.7740(3) 0.8049(3) 0.1033(18) Uani 1 1 d . . . . .
C128 C 1.1302(5) 0.8725(3) 0.7912(3) 0.130(2) Uani 1 1 d . . . . .
H12A H 1.1256 0.8989 0.8226 0.156 Uiso 1 1 calc R U . . .
H12B H 1.1326 0.9012 0.7680 0.156 Uiso 1 1 calc R U . . .
H12C H 1.1852 0.8573 0.7955 0.156 Uiso 1 1 calc R U . . .
C129 C 0.7971(4) 0.8550(3) 0.7944(3) 0.0996(17) Uani 1 1 d . . . . .
C130 C 0.8918(5) 0.8900(3) 0.8142(3) 0.117(2) Uani 1 1 d . . . . .
H130 H 0.9312 0.8980 0.7928 0.140 Uiso 1 1 calc R U . . .
C131 C 0.9250(5) 0.9118(4) 0.8638(3) 0.121(2) Uani 1 1 d . . . . .
H131 H 0.9873 0.9345 0.8763 0.145 Uiso 1 1 calc R U . . .
C132 C 0.8676(6) 0.9007(4) 0.8957(3) 0.133(2) Uani 1 1 d . . . . .
H132 H 0.8918 0.9157 0.9298 0.159 Uiso 1 1 calc R U . . .
C133 C 0.7766(6) 0.8685(5) 0.8788(3) 0.135(3) Uani 1 1 d . . . . .
H133 H 0.7383 0.8619 0.9009 0.162 Uiso 1 1 calc R U . . .
C134 C 0.7410(5) 0.8454(3) 0.8276(3) 0.118(2) Uani 1 1 d . . . . .
H134 H 0.6785 0.8231 0.8157 0.141 Uiso 1 1 calc R U . . .
C135 C 0.7627(5) 0.8328(3) 0.7403(3) 0.1062(18) Uani 1 1 d . . . . .
C136 C 0.6306(6) 0.7836(4) 0.6756(3) 0.136(3) Uani 1 1 d . . . . .
H13A H 0.6519 0.8205 0.6602 0.163 Uiso 1 1 calc R U . . .
H13B H 0.5647 0.7726 0.6709 0.163 Uiso 1 1 calc R U . . .
H13C H 0.6477 0.7430 0.6609 0.163 Uiso 1 1 calc R U . . .
C137 C 0.7986(5) 0.6751(3) 0.5663(3) 0.112(2) Uani 1 1 d . . . . .
C138 C 0.8163(6) 0.7389(4) 0.6000(3) 0.125(2) Uani 1 1 d . . . . .
H138 H 0.7822 0.7431 0.6244 0.150 Uiso 1 1 calc R U . . .
C139 C 0.8824(7) 0.7954(4) 0.5983(4) 0.142(3) Uani 1 1 d . . . . .
H139 H 0.8965 0.8370 0.6226 0.170 Uiso 1 1 calc R U . . .
C140 C 0.9275(7) 0.7901(4) 0.5607(4) 0.143(3) Uani 1 1 d . . . . .
H140 H 0.9683 0.8299 0.5574 0.171 Uiso 1 1 calc R U . . .
C141 C 0.9149(6) 0.7301(4) 0.5286(3) 0.144(3) Uani 1 1 d . . . . .
H141 H 0.9509 0.7274 0.5050 0.173 Uiso 1 1 calc R U . . .
C142 C 0.8479(5) 0.6703(3) 0.5295(3) 0.115(2) Uani 1 1 d . . . . .
H142 H 0.8370 0.6285 0.5058 0.138 Uiso 1 1 calc R U . . .
C143 C 0.7258(5) 0.6164(4) 0.5685(3) 0.1112(19) Uani 1 1 d . . . . .
C144 C 0.6393(5) 0.4966(4) 0.5313(3) 0.137(3) Uani 1 1 d . . . . .
H14A H 0.6488 0.4805 0.5611 0.165 Uiso 1 1 calc R U . . .
H14B H 0.6362 0.4599 0.5032 0.165 Uiso 1 1 calc R U . . .
H14C H 0.5826 0.5096 0.5275 0.165 Uiso 1 1 calc R U . . .
C145 C 0.9036(8) 0.8016(4) 0.3538(4) 0.126(2) Uani 1 1 d . . . . .
C146 C 0.9113(9) 0.8203(4) 0.4052(4) 0.158(3) Uani 1 1 d . . . . .
H146 H 0.9689 0.8319 0.4265 0.189 Uiso 1 1 calc R U . . .
C147 C 0.8365(14) 0.8216(5) 0.4243(5) 0.191(5) Uani 1 1 d . . . . .
H147 H 0.8432 0.8343 0.4586 0.229 Uiso 1 1 calc R U . . .
C148 C 0.7481(12) 0.8041(6) 0.3930(7) 0.186(5) Uani 1 1 d . . . . .
H148 H 0.6950 0.8023 0.4053 0.224 Uiso 1 1 calc R U . . .
C149 C 0.7466(9) 0.7909(5) 0.3470(6) 0.186(5) Uani 1 1 d . . . . .
H149 H 0.6897 0.7831 0.3259 0.223 Uiso 1 1 calc R U . . .
C150 C 0.8217(9) 0.7865(5) 0.3239(4) 0.156(3) Uani 1 1 d . . . . .
H150 H 0.8136 0.7736 0.2895 0.187 Uiso 1 1 calc R U . . .
C151 C 0.9858(12) 0.8003(4) 0.3371(4) 0.162(4) Uani 1 1 d . . . . .
C152 C 1.0573(10) 0.7944(6) 0.2687(6) 0.240(7) Uani 1 1 d . . . . .
H15A H 1.1059 0.7966 0.2957 0.288 Uiso 1 1 calc R U . . .
H15B H 1.0726 0.8357 0.2567 0.288 Uiso 1 1 calc R U . . .
H15C H 1.0496 0.7540 0.2424 0.288 Uiso 1 1 calc R U . . .
C153 C 0.8175(6) 1.4452(6) 0.4470(4) 0.185(4) Uani 1 1 d . . . . .
H15D H 0.7844 1.4730 0.4644 0.222 Uiso 1 1 calc R U . . .
H15E H 0.7753 1.4019 0.4273 0.222 Uiso 1 1 calc R U . . .
H15F H 0.8473 1.4700 0.4258 0.222 Uiso 1 1 calc R U . . .
C154 C 0.9272(7) 1.3801(4) 0.4642(3) 0.150(3) Uani 1 1 d . . . . .
H15G H 0.9646 1.3960 0.4423 0.181 Uiso 1 1 calc R U . . .
H15H H 0.8805 1.3379 0.4465 0.181 Uiso 1 1 calc R U . . .
H15I H 0.9650 1.3712 0.4916 0.181 Uiso 1 1 calc R U . . .
C155 C 0.9075(6) 1.4635(4) 0.5299(4) 0.126(2) Uani 1 1 d . . . . .
H155 H 0.8756 1.4955 0.5404 0.151 Uiso 1 1 calc R U . . .
C156 C 0.9032(7) 0.6288(7) 0.3858(5) 0.198(5) Uani 1 1 d . . . . .
H15J H 0.9462 0.6623 0.3752 0.238 Uiso 1 1 calc R U . . .
H15K H 0.9258 0.5889 0.3870 0.238 Uiso 1 1 calc R U . . .
H15L H 0.8962 0.6496 0.4182 0.238 Uiso 1 1 calc R U . . .
C157 C 0.8155(9) 0.5691(7) 0.3048(5) 0.222(6) Uani 1 1 d . . . . .
H15M H 0.7529 0.5481 0.2868 0.266 Uiso 1 1 calc R U . . .
H15N H 0.8455 0.5332 0.3082 0.266 Uiso 1 1 calc R U . . .
H15P H 0.8474 0.5992 0.2872 0.266 Uiso 1 1 calc R U . . .
C158 C 0.7454(7) 0.6271(4) 0.3650(4) 0.144(3) Uani 1 1 d . . . . .
H158 H 0.7533 0.6524 0.3975 0.173 Uiso 1 1 calc R U . . .
C159 C 0.6900(4) 1.2536(3) 0.4707(2) 0.0985(17) Uani 1 1 d . . . . .
C160 C 0.7336(5) 1.2971(3) 0.5175(2) 0.1060(19) Uani 1 1 d . . . . .
H160 H 0.7103 1.3333 0.5307 0.127 Uiso 1 1 calc R U . . .
C161 C 0.8107(5) 1.2870(4) 0.5442(3) 0.116(2) Uani 1 1 d . . . . .
H161 H 0.8397 1.3166 0.5754 0.139 Uiso 1 1 calc R U . . .
C162 C 0.8448(5) 1.2336(4) 0.5250(3) 0.1128(19) Uani 1 1 d . . . . .
H162 H 0.8964 1.2261 0.5432 0.135 Uiso 1 1 calc R U . . .
C163 C 0.8019(6) 1.1908(3) 0.4783(3) 0.121(2) Uani 1 1 d . . . . .
H163 H 0.8257 1.1550 0.4650 0.146 Uiso 1 1 calc R U . . .
C164 C 0.7268(5) 1.2001(3) 0.4522(2) 0.1054(19) Uani 1 1 d . . . . .
H164 H 0.6987 1.1702 0.4210 0.126 Uiso 1 1 calc R U . . .
C165 C 0.6091(5) 1.2610(3) 0.4406(3) 0.109(2) Uani 1 1 d . . . . .
C166 C 0.5064(6) 1.3321(4) 0.4331(3) 0.140(3) Uani 1 1 d . . . . .
H16A H 0.4572 1.2896 0.4239 0.168 Uiso 1 1 calc R U . . .
H16B H 0.5177 1.3467 0.4037 0.168 Uiso 1 1 calc R U . . .
H16C H 0.4893 1.3678 0.4545 0.168 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)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
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 O7 H7O 109.5 . .
C53 O9 H9O 109.5 . .
C60 O12 H12O 109.5 . .
C85 O13 H13O 109.5 . .
C92 O15 H15O 109.5 . .
C99 O18 H18O 109.5 . .
C106 O20 H20O 109.5 . .
C113 O21 H21O 109.5 . .
C120 O23 H23O 109.5 . .
C135 O26 C136 116.5(5) . .
C127 O28 C128 114.0(5) . .
C143 O30 C144 118.9(6) . .
C165 O32 C166 117.7(6) . .
C151 O36 C152 112.9(12) . .
C155 N1 C154 120.2(8) . .
C155 N1 C153 122.6(9) . .
C154 N1 C153 117.2(8) . .
C158 N2 C157 124.9(9) . .
C158 N2 C156 120.3(9) . .
C157 N2 C156 114.8(10) . .
C2 C1 C18 123.1(3) . .
C2 C1 H1 118.5 . .
C18 C1 H1 118.5 . .
C1 C2 C3 118.4(3) . .
C1 C2 C19 118.0(3) . .
C3 C2 C19 123.6(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 C26 117.7(3) . .
C2 C3 C26 122.6(3) . .
C3 C4 C5 122.8(3) . .
C3 C4 H4 118.6 . .
C5 C4 H4 118.6 . .
C4 C5 C18 117.9(3) . .
C4 C5 C6 122.3(3) . .
C18 C5 C6 119.7(3) . .
C11 C6 C7 117.3(3) . .
C11 C6 C5 120.9(3) . .
C7 C6 C5 121.8(3) . .
C8 C7 C6 123.2(4) . .
C8 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
C7 C8 C9 119.2(3) . .
C7 C8 C33 119.9(3) . .
C9 C8 C33 120.8(3) . .
C10 C9 C8 118.0(3) . .
C10 C9 C40 118.8(3) . .
C8 C9 C40 123.1(3) . .
C9 C10 C11 123.7(4) . .
C9 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C10 C11 C6 118.6(3) . .
C10 C11 C12 122.5(3) . .
C6 C11 C12 118.9(3) . .
C13 C12 C17 118.8(3) . .
C13 C12 C11 121.0(3) . .
C17 C12 C11 120.1(3) . .
C14 C13 C12 123.1(4) . .
C14 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
C13 C14 C15 118.6(4) . .
C13 C14 C47 117.9(4) . .
C15 C14 C47 123.4(3) . .
C16 C15 C14 118.5(3) . .
C16 C15 C54 117.6(4) . .
C14 C15 C54 123.8(4) . .
C15 C16 C17 123.2(4) . .
C15 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C16 C17 C12 117.6(3) . .
C16 C17 C18 122.2(3) . .
C12 C17 C18 120.1(3) . .
C1 C18 C5 118.4(3) . .
C1 C18 C17 122.1(3) . .
C5 C18 C17 119.5(3) . .
C20 C19 C24 118.8(4) . .
C20 C19 C2 119.7(4) . .
C24 C19 C2 121.5(4) . .
C21 C20 C19 120.6(5) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 121.0(5) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 119.7(5) . .
C21 C22 C25 120.4(6) . .
C23 C22 C25 119.6(6) . .
C24 C23 C22 118.9(5) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C19 C24 C23 121.0(4) . .
C19 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
O2 C25 O1 119.6(6) . .
O2 C25 C22 123.0(6) . .
O1 C25 C22 115.8(6) . .
C27 C26 C31 119.3(4) . .
C27 C26 C3 120.6(4) . .
C31 C26 C3 120.0(4) . .
C26 C27 C28 120.7(4) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C29 C28 C27 119.8(5) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 120.1(4) . .
C28 C29 C32 119.0(5) . .
C30 C29 C32 120.9(5) . .
C29 C30 C31 120.0(5) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C26 120.2(5) . .
C30 C31 H31 119.9 . .
C26 C31 H31 119.9 . .
O3 C32 O4 122.7(4) . .
O3 C32 C29 119.2(5) . .
O4 C32 C29 118.1(5) . .
C38 C33 C34 118.8(4) . .
C38 C33 C8 120.2(4) . .
C34 C33 C8 120.9(4) . .
C35 C34 C33 121.1(5) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.5 . .
C36 C35 C34 120.4(5) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C37 118.9(5) . .
C35 C36 C39 121.0(7) . .
C37 C36 C39 120.1(7) . .
C38 C37 C36 119.9(6) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C33 C38 C37 120.7(5) . .
C33 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
O6 C39 O5 124.6(7) . .
O6 C39 C36 120.7(9) . .
O5 C39 C36 114.2(8) . .
C45 C40 C41 118.5(4) . .
C45 C40 C9 120.8(4) . .
C41 C40 C9 120.6(4) . .
C42 C41 C40 120.7(4) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C43 119.9(4) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 119.8(4) . .
C44 C43 C46 121.2(5) . .
C42 C43 C46 118.9(4) . .
C43 C44 C45 120.7(5) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C44 C45 C40 120.4(4) . .
C44 C45 H45 119.8 . .
C40 C45 H45 119.8 . .
O8 C46 O7 122.0(4) . .
O8 C46 C43 121.3(5) . .
O7 C46 C43 116.7(5) . .
C52 C47 C48 118.0(4) . .
C52 C47 C14 121.7(4) . .
C48 C47 C14 120.3(4) . .
C49 C48 C47 119.7(5) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
C48 C49 C50 121.8(5) . .
C48 C49 H49 119.1 . .
C50 C49 H49 119.1 . .
C51 C50 C49 118.9(4) . .
C51 C50 C53 122.1(5) . .
C49 C50 C53 119.0(5) . .
C50 C51 C52 120.6(5) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C51 C52 C47 120.9(5) . .
C51 C52 H52 119.5 . .
C47 C52 H52 119.5 . .
O10 C53 O9 124.7(5) . .
O10 C53 C50 119.3(6) . .
O9 C53 C50 116.0(6) . .
C59 C54 C55 118.2(4) . .
C59 C54 C15 121.4(5) . .
C55 C54 C15 120.3(4) . .
C56 C55 C54 121.8(5) . .
C56 C55 H55 119.1 . .
C54 C55 H55 119.1 . .
C55 C56 C57 119.5(5) . .
C55 C56 H56 120.3 . .
C57 C56 H56 120.3 . .
C58 C57 C56 119.3(4) . .
C58 C57 C60 121.1(6) . .
C56 C57 C60 119.6(6) . .
C57 C58 C59 121.3(5) . .
C57 C58 H58 119.3 . .
C59 C58 H58 119.3 . .
C54 C59 C58 119.8(5) . .
C54 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
O11 C60 O12 121.8(6) . .
O11 C60 C57 122.4(7) . .
O12 C60 C57 115.9(6) . .
C62 C61 C78 123.1(3) . .
C62 C61 H61 118.4 . .
C78 C61 H61 118.4 . .
C61 C62 C63 118.6(4) . .
C61 C62 C79 119.0(3) . .
C63 C62 C79 122.4(3) . .
C64 C63 C62 119.1(3) . .
C64 C63 C86 117.7(3) . .
C62 C63 C86 123.0(4) . .
C63 C64 C65 123.9(4) . .
C63 C64 H64 118.1 . .
C65 C64 H64 118.1 . .
C64 C65 C78 116.8(3) . .
C64 C65 C66 122.9(3) . .
C78 C65 C66 120.3(3) . .
C67 C66 C71 117.7(3) . .
C67 C66 C65 121.5(3) . .
C71 C66 C65 120.8(3) . .
C68 C67 C66 123.7(3) . .
C68 C67 H67 118.2 . .
C66 C67 H67 118.2 . .
C67 C68 C69 118.6(3) . .
C67 C68 C93 118.3(3) . .
C69 C68 C93 123.1(3) . .
C70 C69 C68 117.8(3) . .
C70 C69 C100 120.4(3) . .
C68 C69 C100 121.7(3) . .
C69 C70 C71 124.0(3) . .
C69 C70 H70 118.0 . .
C71 C70 H70 118.0 . .
C70 C71 C66 118.1(3) . .
C70 C71 C72 123.3(3) . .
C66 C71 C72 118.5(3) . .
C77 C72 C73 118.9(3) . .
C77 C72 C71 120.2(3) . .
C73 C72 C71 120.9(3) . .
C74 C73 C72 122.3(4) . .
C74 C73 H73 118.9 . .
C72 C73 H73 118.9 . .
C73 C74 C75 119.2(3) . .
C73 C74 C107 119.7(4) . .
C75 C74 C107 121.1(3) . .
C76 C75 C74 117.9(3) . .
C76 C75 C114 118.3(4) . .
C74 C75 C114 123.6(3) . .
C77 C76 C75 123.8(4) . .
C77 C76 H76 118.1 . .
C75 C76 H76 118.1 . .
C76 C77 C72 118.0(3) . .
C76 C77 C78 121.2(3) . .
C72 C77 C78 120.7(3) . .
C61 C78 C65 118.5(3) . .
C61 C78 C77 122.6(3) . .
C65 C78 C77 118.8(3) . .
C84 C79 C80 118.2(4) . .
C84 C79 C62 121.3(4) . .
C80 C79 C62 120.4(4) . .
C81 C80 C79 120.4(5) . .
C81 C80 H80 119.8 . .
C79 C80 H80 119.8 . .
C82 C81 C80 121.0(4) . .
C82 C81 H81 119.5 . .
C80 C81 H81 119.5 . .
C81 C82 C83 118.7(4) . .
C81 C82 C85 119.7(5) . .
C83 C82 C85 121.5(5) . .
C82 C83 C84 120.3(5) . .
C82 C83 H83 119.8 . .
C84 C83 H83 119.8 . .
C79 C84 C83 121.3(4) . .
C79 C84 H84 119.4 . .
C83 C84 H84 119.4 . .
O14 C85 O13 121.3(4) . .
O14 C85 C82 123.0(5) . .
O13 C85 C82 115.7(5) . .
C87 C86 C91 117.9(4) . .
C87 C86 C63 121.7(4) . .
C91 C86 C63 120.1(4) . .
C88 C87 C86 121.8(4) . .
C88 C87 H87 119.1 . .
C86 C87 H87 119.1 . .
C87 C88 C89 120.7(5) . .
C87 C88 H88 119.6 . .
C89 C88 H88 119.6 . .
C90 C89 C88 118.2(4) . .
C90 C89 C92 122.5(4) . .
C88 C89 C92 119.2(4) . .
C89 C90 C91 121.5(4) . .
C89 C90 H90 119.2 . .
C91 C90 H90 119.2 . .
C90 C91 C86 119.8(4) . .
C90 C91 H91 120.1 . .
C86 C91 H91 120.1 . .
O16 C92 O15 123.4(4) . .
O16 C92 C89 121.9(5) . .
O15 C92 C89 114.7(5) . .
C94 C93 C98 118.7(4) . .
C94 C93 C68 120.8(4) . .
C98 C93 C68 120.3(4) . .
C93 C94 C95 120.0(4) . .
C93 C94 H94 120.0 . .
C95 C94 H94 120.0 . .
C96 C95 C94 120.7(5) . .
C96 C95 H95 119.7 . .
C94 C95 H95 119.7 . .
C97 C96 C95 119.0(4) . .
C97 C96 C99 119.6(4) . .
C95 C96 C99 121.4(5) . .
C98 C97 C96 121.2(4) . .
C98 C97 H97 119.4 . .
C96 C97 H97 119.4 . .
C97 C98 C93 120.3(5) . .
C97 C98 H98 119.8 . .
C93 C98 H98 119.8 . .
O17 C99 O18 122.4(4) . .
O17 C99 C96 121.2(5) . .
O18 C99 C96 116.4(5) . .
C101 C100 C105 118.4(4) . .
C101 C100 C69 120.2(4) . .
C105 C100 C69 121.4(4) . .
C102 C101 C100 120.5(4) . .
C102 C101 H101 119.7 . .
C100 C101 H101 119.7 . .
C101 C102 C103 121.0(4) . .
C101 C102 H102 119.5 . .
C103 C102 H102 119.5 . .
C104 C103 C102 118.2(4) . .
C104 C103 C106 121.3(4) . .
C102 C103 C106 120.4(4) . .
C105 C104 C103 120.3(4) . .
C105 C104 H104 119.8 . .
C103 C104 H104 119.8 . .
C104 C105 C100 121.4(4) . .
C104 C105 H105 119.3 . .
C100 C105 H105 119.3 . .
O19 C106 O20 123.4(4) . .
O19 C106 C103 120.8(5) . .
O20 C106 C103 115.9(4) . .
C108 C107 C112 118.0(4) . .
C108 C107 C74 121.5(4) . .
C112 C107 C74 120.5(4) . .
C107 C108 C109 121.3(5) . .
C107 C108 H108 119.4 . .
C109 C108 H108 119.4 . .
C110 C109 C108 120.0(5) . .
C110 C109 H109 120.0 . .
C108 C109 H109 120.0 . .
C109 C110 C111 118.5(4) . .
C109 C110 C113 121.6(5) . .
C111 C110 C113 119.8(5) . .
C112 C111 C110 121.1(5) . .
C112 C111 H111 119.4 . .
C110 C111 H111 119.4 . .
C111 C112 C107 121.0(5) . .
C111 C112 H112 119.5 . .
C107 C112 H112 119.5 . .
O22 C113 O21 123.5(4) . .
O22 C113 C110 121.4(5) . .
O21 C113 C110 115.1(5) . .
C119 C114 C115 118.8(4) . .
C119 C114 C75 121.6(4) . .
C115 C114 C75 119.6(4) . .
C116 C115 C114 120.4(5) . .
C116 C115 H115 119.8 . .
C114 C115 H115 119.8 . .
C115 C116 C117 120.9(5) . .
C115 C116 H116 119.6 . .
C117 C116 H116 119.6 . .
C116 C117 C118 119.9(4) . .
C116 C117 C120 120.1(5) . .
C118 C117 C120 120.0(5) . .
C117 C118 C119 119.3(5) . .
C117 C118 H118 120.4 . .
C119 C118 H118 120.4 . .
C114 C119 C118 120.7(5) . .
C114 C119 H119 119.7 . .
C118 C119 H119 119.7 . .
O24 C120 O23 122.8(4) . .
O24 C120 C117 119.7(5) . .
O23 C120 C117 117.5(6) . .
C126 C121 C122 118.7(6) . .
C126 C121 C127 118.5(7) . .
C122 C121 C127 122.8(6) . .
C123 C122 C121 121.0(7) . .
C123 C122 H122 119.5 . .
C121 C122 H122 119.5 . .
C122 C123 C124 120.9(8) . .
C122 C123 H123 119.5 . .
C124 C123 H123 119.5 . .
C125 C124 C123 118.7(8) . .
C125 C124 H124 120.7 . .
C123 C124 H124 120.7 . .
C124 C125 C126 123.6(8) . .
C124 C125 H125 118.2 . .
C126 C125 H125 118.2 . .
C121 C126 C125 116.7(8) . .
C121 C126 H126 121.7 . .
C125 C126 H126 121.7 . .
O27 C127 O28 123.3(6) . .
O27 C127 C121 124.5(6) . .
O28 C127 C121 112.1(7) . .
O28 C128 H12A 109.5 . .
O28 C128 H12B 109.5 . .
H12A C128 H12B 109.5 . .
O28 C128 H12C 109.5 . .
H12A C128 H12C 109.5 . .
H12B C128 H12C 109.5 . .
C134 C129 C130 117.6(6) . .
C134 C129 C135 123.1(6) . .
C130 C129 C135 119.3(6) . .
C131 C130 C129 120.5(6) . .
C131 C130 H130 119.7 . .
C129 C130 H130 119.7 . .
C130 C131 C132 120.4(7) . .
C130 C131 H131 119.8 . .
C132 C131 H131 119.8 . .
C133 C132 C131 121.4(7) . .
C133 C132 H132 119.3 . .
C131 C132 H132 119.3 . .
C132 C133 C134 119.0(7) . .
C132 C133 H133 120.5 . .
C134 C133 H133 120.5 . .
C129 C134 C133 121.1(7) . .
C129 C134 H134 119.5 . .
C133 C134 H134 119.5 . .
O25 C135 O26 122.6(7) . .
O25 C135 C129 125.4(7) . .
O26 C135 C129 112.0(6) . .
O26 C136 H13A 109.5 . .
O26 C136 H13B 109.5 . .
H13A C136 H13B 109.5 . .
O26 C136 H13C 109.5 . .
H13A C136 H13C 109.5 . .
H13B C136 H13C 109.5 . .
C142 C137 C138 118.5(7) . .
C142 C137 C143 121.5(6) . .
C138 C137 C143 119.9(7) . .
C139 C138 C137 121.5(8) . .
C139 C138 H138 119.3 . .
C137 C138 H138 119.3 . .
C138 C139 C140 118.9(8) . .
C138 C139 H139 120.6 . .
C140 C139 H139 120.6 . .
C141 C140 C139 121.7(8) . .
C141 C140 H140 119.1 . .
C139 C140 H140 119.1 . .
C140 C141 C142 120.8(9) . .
C140 C141 H141 119.6 . .
C142 C141 H141 119.6 . .
C137 C142 C141 118.4(7) . .
C137 C142 H142 120.8 . .
C141 C142 H142 120.8 . .
O29 C143 O30 120.1(6) . .
O29 C143 C137 124.8(7) . .
O30 C143 C137 115.1(6) . .
O30 C144 H14A 109.5 . .
O30 C144 H14B 109.5 . .
H14A C144 H14B 109.5 . .
O30 C144 H14C 109.5 . .
H14A C144 H14C 109.5 . .
H14B C144 H14C 109.5 . .
C150 C145 C146 119.1(11) . .
C150 C145 C151 123.9(11) . .
C146 C145 C151 117.0(11) . .
C147 C146 C145 120.9(12) . .
C147 C146 H146 119.5 . .
C145 C146 H146 119.5 . .
C146 C147 C148 120.9(13) . .
C146 C147 H147 119.6 . .
C148 C147 H147 119.6 . .
C149 C148 C147 115.0(13) . .
C149 C148 H148 122.5 . .
C147 C148 H148 122.5 . .
C148 C149 C150 127.5(15) . .
C148 C149 H149 116.2 . .
C150 C149 H149 116.2 . .
C145 C150 C149 116.4(12) . .
C145 C150 H150 121.8 . .
C149 C150 H150 121.8 . .
O35 C151 O36 116.7(14) . .
O35 C151 C145 130.9(11) . .
O36 C151 C145 112.4(12) . .
O36 C152 H15A 109.5 . .
O36 C152 H15B 109.5 . .
H15A C152 H15B 109.5 . .
O36 C152 H15C 109.5 . .
H15A C152 H15C 109.5 . .
H15B C152 H15C 109.5 . .
N1 C153 H15D 109.5 . .
N1 C153 H15E 109.5 . .
H15D C153 H15E 109.5 . .
N1 C153 H15F 109.5 . .
H15D C153 H15F 109.5 . .
H15E C153 H15F 109.5 . .
N1 C154 H15G 109.5 . .
N1 C154 H15H 109.5 . .
H15G C154 H15H 109.5 . .
N1 C154 H15I 109.5 . .
H15G C154 H15I 109.5 . .
H15H C154 H15I 109.5 . .
O33 C155 N1 125.8(9) . .
O33 C155 H155 117.1 . .
N1 C155 H155 117.1 . .
N2 C156 H15J 109.5 . .
N2 C156 H15K 109.5 . .
H15J C156 H15K 109.5 . .
N2 C156 H15L 109.5 . .
H15J C156 H15L 109.5 . .
H15K C156 H15L 109.5 . .
N2 C157 H15M 109.5 . .
N2 C157 H15N 109.5 . .
H15M C157 H15N 109.5 . .
N2 C157 H15P 109.5 . .
H15M C157 H15P 109.5 . .
H15N C157 H15P 109.5 . .
O34 C158 N2 124.0(10) . .
O34 C158 H158 118.0 . .
N2 C158 H158 118.0 . .
C164 C159 C160 117.9(7) . .
C164 C159 C165 118.5(6) . .
C160 C159 C165 123.6(6) . .
C161 C160 C159 120.6(7) . .
C161 C160 H160 119.7 . .
C159 C160 H160 119.7 . .
C162 C161 C160 119.9(7) . .
C162 C161 H161 120.0 . .
C160 C161 H161 120.0 . .
C161 C162 C163 119.4(8) . .
C161 C162 H162 120.3 . .
C163 C162 H162 120.3 . .
C164 C163 C162 121.1(7) . .
C164 C163 H163 119.5 . .
C162 C163 H163 119.5 . .
C163 C164 C159 121.1(6) . .
C163 C164 H164 119.4 . .
C159 C164 H164 119.4 . .
O31 C165 O32 122.0(8) . .
O31 C165 C159 125.2(7) . .
O32 C165 C159 112.7(6) . .
O32 C166 H16A 109.5 . .
O32 C166 H16B 109.5 . .
H16A C166 H16B 109.5 . .
O32 C166 H16C 109.5 . .
H16A C166 H16C 109.5 . .
H16B C166 H16C 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 1.240(9) .
O1 H1O 0.8200 .
O2 C25 1.216(7) .
O3 C32 1.249(7) .
O4 C32 1.278(6) .
O4 H4O 0.8200 .
O5 C39 1.246(12) .
O5 H5O 0.8200 .
O6 C39 1.209(11) .
O7 C46 1.284(6) .
O7 H7O 0.8200 .
O8 C46 1.249(6) .
O9 C53 1.279(7) .
O9 H9O 0.8200 .
O10 C53 1.253(7) .
O11 C60 1.201(9) .
O12 C60 1.283(9) .
O12 H12O 0.8200 .
O13 C85 1.314(6) .
O13 H13O 0.8200 .
O14 C85 1.244(6) .
O15 C92 1.298(6) .
O15 H15O 0.8200 .
O16 C92 1.220(6) .
O17 C99 1.230(6) .
O18 C99 1.279(6) .
O18 H18O 0.8200 .
O19 C106 1.241(6) .
O20 C106 1.280(6) .
O20 H20O 0.8200 .
O21 C113 1.309(6) .
O21 H21O 0.8200 .
O22 C113 1.234(6) .
O23 C120 1.289(7) .
O23 H23O 0.8200 .
O24 C120 1.278(7) .
O25 C135 1.194(7) .
O26 C135 1.332(8) .
O26 C136 1.433(8) .
O27 C127 1.183(8) .
O28 C127 1.331(8) .
O28 C128 1.442(7) .
O29 C143 1.232(8) .
O30 C143 1.347(8) .
O30 C144 1.449(8) .
O31 C165 1.202(7) .
O32 C165 1.345(8) .
O32 C166 1.443(9) .
O33 C155 1.218(9) .
O34 C158 1.245(10) .
O35 C151 1.222(14) .
O36 C151 1.391(12) .
O36 C152 1.441(11) .
N1 C155 1.321(9) .
N1 C154 1.396(9) .
N1 C153 1.435(11) .
N2 C158 1.324(11) .
N2 C157 1.391(12) .
N2 C156 1.419(11) .
C1 C2 1.386(6) .
C1 C18 1.405(5) .
C1 H1 0.9300 .
C2 C3 1.402(5) .
C2 C19 1.488(6) .
C3 C4 1.391(6) .
C3 C26 1.502(5) .
C4 C5 1.400(6) .
C4 H4 0.9300 .
C5 C18 1.420(5) .
C5 C6 1.454(6) .
C6 C11 1.410(5) .
C6 C7 1.419(5) .
C7 C8 1.368(6) .
C7 H7 0.9300 .
C8 C9 1.408(6) .
C8 C33 1.505(5) .
C9 C10 1.385(5) .
C9 C40 1.481(6) .
C10 C11 1.389(5) .
C10 H10 0.9300 .
C11 C12 1.478(5) .
C12 C13 1.401(6) .
C12 C17 1.401(6) .
C13 C14 1.370(5) .
C13 H13 0.9300 .
C14 C15 1.407(6) .
C14 C47 1.488(6) .
C15 C16 1.387(6) .
C15 C54 1.491(5) .
C16 C17 1.398(5) .
C16 H16 0.9300 .
C17 C18 1.469(5) .
C19 C20 1.385(7) .
C19 C24 1.390(7) .
C20 C21 1.379(7) .
C20 H20 0.9300 .
C21 C22 1.371(8) .
C21 H21 0.9300 .
C22 C23 1.402(8) .
C22 C25 1.471(8) .
C23 C24 1.394(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C27 1.357(7) .
C26 C31 1.399(7) .
C27 C28 1.403(6) .
C27 H27 0.9300 .
C28 C29 1.374(7) .
C28 H28 0.9300 .
C29 C30 1.374(7) .
C29 C32 1.475(6) .
C30 C31 1.388(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 C38 1.363(7) .
C33 C34 1.381(7) .
C34 C35 1.377(6) .
C34 H34 0.9300 .
C35 C36 1.362(9) .
C35 H35 0.9300 .
C36 C37 1.401(10) .
C36 C39 1.489(8) .
C37 C38 1.384(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C40 C45 1.387(7) .
C40 C41 1.408(7) .
C41 C42 1.374(6) .
C41 H41 0.9300 .
C42 C43 1.393(7) .
C42 H42 0.9300 .
C43 C44 1.374(7) .
C43 C46 1.466(6) .
C44 C45 1.383(6) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C47 C52 1.401(7) .
C47 C48 1.424(7) .
C48 C49 1.370(7) .
C48 H48 0.9300 .
C49 C50 1.391(7) .
C49 H49 0.9300 .
C50 C51 1.383(7) .
C50 C53 1.484(7) .
C51 C52 1.386(7) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C54 C59 1.384(7) .
C54 C55 1.393(7) .
C55 C56 1.370(6) .
C55 H55 0.9300 .
C56 C57 1.397(8) .
C56 H56 0.9300 .
C57 C58 1.359(8) .
C57 C60 1.480(7) .
C58 C59 1.397(6) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C61 C62 1.386(5) .
C61 C78 1.398(5) .
C61 H61 0.9300 .
C62 C63 1.404(6) .
C62 C79 1.491(6) .
C63 C64 1.364(6) .
C63 C86 1.488(5) .
C64 C65 1.415(5) .
C64 H64 0.9300 .
C65 C78 1.426(5) .
C65 C66 1.439(6) .
C66 C67 1.404(5) .
C66 C71 1.418(5) .
C67 C68 1.383(6) .
C67 H67 0.9300 .
C68 C69 1.428(5) .
C68 C93 1.484(5) .
C69 C70 1.378(5) .
C69 C100 1.475(6) .
C70 C71 1.403(6) .
C70 H70 0.9300 .
C71 C72 1.477(5) .
C72 C77 1.396(6) .
C72 C73 1.418(5) .
C73 C74 1.381(6) .
C73 H73 0.9300 .
C74 C75 1.407(6) .
C74 C107 1.492(5) .
C75 C76 1.396(5) .
C75 C114 1.484(6) .
C76 C77 1.393(5) .
C76 H76 0.9300 .
C77 C78 1.460(5) .
C79 C84 1.369(7) .
C79 C80 1.400(7) .
C80 C81 1.384(6) .
C80 H80 0.9300 .
C81 C82 1.379(7) .
C81 H81 0.9300 .
C82 C83 1.383(7) .
C82 C85 1.456(7) .
C83 C84 1.392(7) .
C83 H83 0.9300 .
C84 H84 0.9300 .
C86 C87 1.386(6) .
C86 C91 1.407(6) .
C87 C88 1.362(6) .
C87 H87 0.9300 .
C88 C89 1.393(7) .
C88 H88 0.9300 .
C89 C90 1.381(7) .
C89 C92 1.481(6) .
C90 C91 1.383(5) .
C90 H90 0.9300 .
C91 H91 0.9300 .
C93 C94 1.391(6) .
C93 C98 1.413(6) .
C94 C95 1.401(6) .
C94 H94 0.9300 .
C95 C96 1.387(7) .
C95 H95 0.9300 .
C96 C97 1.385(7) .
C96 C99 1.477(6) .
C97 C98 1.372(6) .
C97 H97 0.9300 .
C98 H98 0.9300 .
C100 C101 1.389(6) .
C100 C105 1.394(6) .
C101 C102 1.370(6) .
C101 H101 0.9300 .
C102 C103 1.407(7) .
C102 H102 0.9300 .
C103 C104 1.388(7) .
C103 C106 1.466(6) .
C104 C105 1.373(6) .
C104 H104 0.9300 .
C105 H105 0.9300 .
C107 C108 1.376(7) .
C107 C112 1.390(7) .
C108 C109 1.391(6) .
C108 H108 0.9300 .
C109 C110 1.382(7) .
C109 H109 0.9300 .
C110 C111 1.385(7) .
C110 C113 1.473(6) .
C111 C112 1.367(6) .
C111 H111 0.9300 .
C112 H112 0.9300 .
C114 C119 1.383(7) .
C114 C115 1.402(7) .
C115 C116 1.364(6) .
C115 H115 0.9300 .
C116 C117 1.379(7) .
C116 H116 0.9300 .
C117 C118 1.389(7) .
C117 C120 1.478(6) .
C118 C119 1.397(6) .
C118 H118 0.9300 .
C119 H119 0.9300 .
C121 C126 1.388(10) .
C121 C122 1.401(9) .
C121 C127 1.480(9) .
C122 C123 1.361(8) .
C122 H122 0.9300 .
C123 C124 1.382(11) .
C123 H123 0.9300 .
C124 C125 1.306(12) .
C124 H124 0.9300 .
C125 C126 1.437(12) .
C125 H125 0.9300 .
C126 H126 0.9300 .
C128 H12A 0.9600 .
C128 H12B 0.9600 .
C128 H12C 0.9600 .
C129 C134 1.381(9) .
C129 C130 1.418(9) .
C129 C135 1.467(10) .
C130 C131 1.349(10) .
C130 H130 0.9300 .
C131 C132 1.371(10) .
C131 H131 0.9300 .
C132 C133 1.352(10) .
C132 H132 0.9300 .
C133 C134 1.396(10) .
C133 H133 0.9300 .
C134 H134 0.9300 .
C136 H13A 0.9600 .
C136 H13B 0.9600 .
C136 H13C 0.9600 .
C137 C142 1.381(10) .
C137 C138 1.384(9) .
C137 C143 1.448(10) .
C138 C139 1.356(11) .
C138 H138 0.9300 .
C139 C140 1.356(13) .
C139 H139 0.9300 .
C140 C141 1.317(11) .
C140 H140 0.9300 .
C141 C142 1.403(10) .
C141 H141 0.9300 .
C142 H142 0.9300 .
C144 H14A 0.9600 .
C144 H14B 0.9600 .
C144 H14C 0.9600 .
C145 C150 1.323(12) .
C145 C146 1.399(13) .
C145 C151 1.417(15) .
C146 C147 1.344(16) .
C146 H146 0.9300 .
C147 C148 1.413(17) .
C147 H147 0.9300 .
C148 C149 1.264(16) .
C148 H148 0.9300 .
C149 C150 1.423(15) .
C149 H149 0.9300 .
C150 H150 0.9300 .
C152 H15A 0.9600 .
C152 H15B 0.9600 .
C152 H15C 0.9600 .
C153 H15D 0.9600 .
C153 H15E 0.9600 .
C153 H15F 0.9600 .
C154 H15G 0.9600 .
C154 H15H 0.9600 .
C154 H15I 0.9600 .
C155 H155 0.9300 .
C156 H15J 0.9600 .
C156 H15K 0.9600 .
C156 H15L 0.9600 .
C157 H15M 0.9600 .
C157 H15N 0.9600 .
C157 H15P 0.9600 .
C158 H158 0.9300 .
C159 C164 1.389(9) .
C159 C160 1.391(9) .
C159 C165 1.437(9) .
C160 C161 1.374(9) .
C160 H160 0.9300 .
C161 C162 1.367(10) .
C161 H161 0.9300 .
C162 C163 1.382(10) .
C162 H162 0.9300 .
C163 C164 1.333(9) .
C163 H163 0.9300 .
C164 H164 0.9300 .
C166 H16A 0.9600 .
C166 H16B 0.9600 .
C166 H16C 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
O4 H4O O24 . . 2_687 2.639(5) 0.820 1.836 166.3 no
O7 H7O O19 . . 2_776 2.630(6) 0.820 1.834 163.3 no
O9 H9O O17 . . 2_666 2.641(5) 0.820 1.952 141.0 no
O12 H12O O6 . . 1_445 2.624(7) 0.820 1.831 162.3 no
O13 H13O O2 . . 2_577 2.691(7) 0.820 1.878 170.9 no
O15 H15O O22 . . 1_445 2.651(4) 0.820 1.833 175.0 no
O18 H18O O10 . . 2_666 2.661(5) 0.820 1.851 169.0 no
O20 H20O O8 . . 2_776 2.615(6) 0.820 1.816 164.0 no
O21 H21O O16 . . 1_665 2.640(5) 0.820 1.824 172.9 no
O23 H23O O3 . . 2_687 2.610(6) 0.820 1.809 165.1 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 0.0(8) . . . .
C18 C1 C2 C19 -177.9(4) . . . .
C1 C2 C3 C4 0.6(7) . . . .
C19 C2 C3 C4 178.4(5) . . . .
C1 C2 C3 C26 174.0(5) . . . .
C19 C2 C3 C26 -8.2(8) . . . .
C2 C3 C4 C5 0.4(7) . . . .
C26 C3 C4 C5 -173.3(5) . . . .
C3 C4 C5 C18 -2.0(7) . . . .
C3 C4 C5 C6 175.9(5) . . . .
C4 C5 C6 C11 176.5(5) . . . .
C18 C5 C6 C11 -5.6(7) . . . .
C4 C5 C6 C7 -7.0(7) . . . .
C18 C5 C6 C7 170.9(5) . . . .
C11 C6 C7 C8 -1.2(7) . . . .
C5 C6 C7 C8 -177.8(5) . . . .
C6 C7 C8 C9 0.5(7) . . . .
C6 C7 C8 C33 178.4(5) . . . .
C7 C8 C9 C10 0.7(7) . . . .
C33 C8 C9 C10 -177.2(4) . . . .
C7 C8 C9 C40 -175.2(5) . . . .
C33 C8 C9 C40 6.9(7) . . . .
C8 C9 C10 C11 -1.2(8) . . . .
C40 C9 C10 C11 174.9(5) . . . .
C9 C10 C11 C6 0.4(8) . . . .
C9 C10 C11 C12 -179.3(5) . . . .
C7 C6 C11 C10 0.7(7) . . . .
C5 C6 C11 C10 177.4(5) . . . .
C7 C6 C11 C12 -179.5(4) . . . .
C5 C6 C11 C12 -2.9(7) . . . .
C10 C11 C12 C13 7.3(7) . . . .
C6 C11 C12 C13 -172.5(5) . . . .
C10 C11 C12 C17 -171.4(5) . . . .
C6 C11 C12 C17 8.9(7) . . . .
C17 C12 C13 C14 0.8(8) . . . .
C11 C12 C13 C14 -177.9(5) . . . .
C12 C13 C14 C15 -0.3(8) . . . .
C12 C13 C14 C47 177.0(5) . . . .
C13 C14 C15 C16 1.3(7) . . . .
C47 C14 C15 C16 -175.8(5) . . . .
C13 C14 C15 C54 -177.1(5) . . . .
C47 C14 C15 C54 5.8(8) . . . .
C14 C15 C16 C17 -3.0(8) . . . .
C54 C15 C16 C17 175.5(5) . . . .
C15 C16 C17 C12 3.5(7) . . . .
C15 C16 C17 C18 -173.7(5) . . . .
C13 C12 C17 C16 -2.3(7) . . . .
C11 C12 C17 C16 176.4(4) . . . .
C13 C12 C17 C18 174.9(4) . . . .
C11 C12 C17 C18 -6.4(7) . . . .
C2 C1 C18 C5 -1.6(7) . . . .
C2 C1 C18 C17 174.7(5) . . . .
C4 C5 C18 C1 2.6(7) . . . .
C6 C5 C18 C1 -175.4(4) . . . .
C4 C5 C18 C17 -173.9(4) . . . .
C6 C5 C18 C17 8.1(7) . . . .
C16 C17 C18 C1 -1.3(7) . . . .
C12 C17 C18 C1 -178.5(4) . . . .
C16 C17 C18 C5 175.0(4) . . . .
C12 C17 C18 C5 -2.1(7) . . . .
C1 C2 C19 C20 -47.1(7) . . . .
C3 C2 C19 C20 135.1(5) . . . .
C1 C2 C19 C24 130.6(5) . . . .
C3 C2 C19 C24 -47.2(7) . . . .
C24 C19 C20 C21 -0.2(8) . . . .
C2 C19 C20 C21 177.5(6) . . . .
C19 C20 C21 C22 0.2(11) . . . .
C20 C21 C22 C23 -1.4(11) . . . .
C20 C21 C22 C25 -175.0(8) . . . .
C21 C22 C23 C24 2.6(9) . . . .
C25 C22 C23 C24 176.3(7) . . . .
C20 C19 C24 C23 1.5(7) . . . .
C2 C19 C24 C23 -176.2(4) . . . .
C22 C23 C24 C19 -2.7(7) . . . .
C21 C22 C25 O2 169.8(9) . . . .
C23 C22 C25 O2 -3.8(14) . . . .
C21 C22 C25 O1 -24.5(15) . . . .
C23 C22 C25 O1 161.9(12) . . . .
C4 C3 C26 C27 119.1(5) . . . .
C2 C3 C26 C27 -54.4(6) . . . .
C4 C3 C26 C31 -58.1(6) . . . .
C2 C3 C26 C31 128.4(5) . . . .
C31 C26 C27 C28 0.1(7) . . . .
C3 C26 C27 C28 -177.1(4) . . . .
C26 C27 C28 C29 0.6(7) . . . .
C27 C28 C29 C30 -0.9(8) . . . .
C27 C28 C29 C32 178.6(5) . . . .
C28 C29 C30 C31 0.4(7) . . . .
C32 C29 C30 C31 -179.1(5) . . . .
C29 C30 C31 C26 0.3(7) . . . .
C27 C26 C31 C30 -0.6(7) . . . .
C3 C26 C31 C30 176.7(4) . . . .
C28 C29 C32 O3 -2.1(8) . . . .
C30 C29 C32 O3 177.4(5) . . . .
C28 C29 C32 O4 178.6(5) . . . .
C30 C29 C32 O4 -1.9(8) . . . .
C7 C8 C33 C38 55.7(7) . . . .
C9 C8 C33 C38 -126.4(6) . . . .
C7 C8 C33 C34 -123.5(5) . . . .
C9 C8 C33 C34 54.3(7) . . . .
C38 C33 C34 C35 2.6(8) . . . .
C8 C33 C34 C35 -178.2(5) . . . .
C33 C34 C35 C36 -0.8(9) . . . .
C34 C35 C36 C37 -0.3(11) . . . .
C34 C35 C36 C39 178.9(8) . . . .
C35 C36 C37 C38 -0.5(13) . . . .
C39 C36 C37 C38 -179.7(9) . . . .
C34 C33 C38 C37 -3.3(10) . . . .
C8 C33 C38 C37 177.4(7) . . . .
C36 C37 C38 C33 2.3(13) . . . .
C35 C36 C39 O6 -0.9(17) . . . .
C37 C36 C39 O6 178.3(11) . . . .
C35 C36 C39 O5 -173.1(14) . . . .
C37 C36 C39 O5 6.1(19) . . . .
C10 C9 C40 C45 -121.5(5) . . . .
C8 C9 C40 C45 54.4(7) . . . .
C10 C9 C40 C41 55.3(6) . . . .
C8 C9 C40 C41 -128.9(5) . . . .
C45 C40 C41 C42 0.3(7) . . . .
C9 C40 C41 C42 -176.5(4) . . . .
C40 C41 C42 C43 -1.1(7) . . . .
C41 C42 C43 C44 1.2(7) . . . .
C41 C42 C43 C46 178.1(4) . . . .
C42 C43 C44 C45 -0.5(7) . . . .
C46 C43 C44 C45 -177.3(4) . . . .
C43 C44 C45 C40 -0.3(7) . . . .
C41 C40 C45 C44 0.4(7) . . . .
C9 C40 C45 C44 177.2(4) . . . .
C44 C43 C46 O8 174.1(5) . . . .
C42 C43 C46 O8 -2.8(7) . . . .
C44 C43 C46 O7 -7.0(7) . . . .
C42 C43 C46 O7 176.1(5) . . . .
C13 C14 C47 C52 48.9(7) . . . .
C15 C14 C47 C52 -134.0(5) . . . .
C13 C14 C47 C48 -129.3(5) . . . .
C15 C14 C47 C48 47.8(7) . . . .
C52 C47 C48 C49 -3.1(7) . . . .
C14 C47 C48 C49 175.1(4) . . . .
C47 C48 C49 C50 3.8(8) . . . .
C48 C49 C50 C51 -2.7(8) . . . .
C48 C49 C50 C53 176.5(5) . . . .
C49 C50 C51 C52 1.0(8) . . . .
C53 C50 C51 C52 -178.2(5) . . . .
C50 C51 C52 C47 -0.4(8) . . . .
C48 C47 C52 C51 1.5(7) . . . .
C14 C47 C52 C51 -176.8(5) . . . .
C51 C50 C53 O10 -162.9(5) . . . .
C49 C50 C53 O10 17.9(8) . . . .
C51 C50 C53 O9 17.1(8) . . . .
C49 C50 C53 O9 -162.1(5) . . . .
C16 C15 C54 C59 -126.4(5) . . . .
C14 C15 C54 C59 52.0(7) . . . .
C16 C15 C54 C55 50.1(7) . . . .
C14 C15 C54 C55 -131.5(5) . . . .
C59 C54 C55 C56 -0.4(7) . . . .
C15 C54 C55 C56 -177.1(5) . . . .
C54 C55 C56 C57 2.5(8) . . . .
C55 C56 C57 C58 -2.9(8) . . . .
C55 C56 C57 C60 176.2(5) . . . .
C56 C57 C58 C59 1.2(9) . . . .
C60 C57 C58 C59 -177.8(6) . . . .
C55 C54 C59 C58 -1.3(8) . . . .
C15 C54 C59 C58 175.3(5) . . . .
C57 C58 C59 C54 0.9(9) . . . .
C58 C57 C60 O11 0.1(11) . . . .
C56 C57 C60 O11 -178.9(8) . . . .
C58 C57 C60 O12 -179.9(6) . . . .
C56 C57 C60 O12 1.1(9) . . . .
C78 C61 C62 C63 0.7(7) . . . .
C78 C61 C62 C79 178.3(4) . . . .
C61 C62 C63 C64 0.7(7) . . . .
C79 C62 C63 C64 -176.8(4) . . . .
C61 C62 C63 C86 -175.0(4) . . . .
C79 C62 C63 C86 7.5(7) . . . .
C62 C63 C64 C65 -1.8(7) . . . .
C86 C63 C64 C65 174.1(4) . . . .
C63 C64 C65 C78 1.4(7) . . . .
C63 C64 C65 C66 -177.8(4) . . . .
C64 C65 C66 C67 5.9(7) . . . .
C78 C65 C66 C67 -173.3(4) . . . .
C64 C65 C66 C71 -172.4(5) . . . .
C78 C65 C66 C71 8.4(7) . . . .
C71 C66 C67 C68 1.0(7) . . . .
C65 C66 C67 C68 -177.3(4) . . . .
C66 C67 C68 C69 -1.7(7) . . . .
C66 C67 C68 C93 174.8(4) . . . .
C67 C68 C69 C70 1.1(7) . . . .
C93 C68 C69 C70 -175.2(4) . . . .
C67 C68 C69 C100 -178.1(4) . . . .
C93 C68 C69 C100 5.6(7) . . . .
C68 C69 C70 C71 0.1(7) . . . .
C100 C69 C70 C71 179.3(4) . . . .
C69 C70 C71 C66 -0.8(7) . . . .
C69 C70 C71 C72 -177.3(5) . . . .
C67 C66 C71 C70 0.2(7) . . . .
C65 C66 C71 C70 178.5(4) . . . .
C67 C66 C71 C72 176.9(4) . . . .
C65 C66 C71 C72 -4.8(7) . . . .
C70 C71 C72 C77 172.9(4) . . . .
C66 C71 C72 C77 -3.6(7) . . . .
C70 C71 C72 C73 -3.8(7) . . . .
C66 C71 C72 C73 179.7(4) . . . .
C77 C72 C73 C74 -1.4(7) . . . .
C71 C72 C73 C74 175.4(5) . . . .
C72 C73 C74 C75 0.6(7) . . . .
C72 C73 C74 C107 -177.3(4) . . . .
C73 C74 C75 C76 0.0(7) . . . .
C107 C74 C75 C76 177.9(4) . . . .
C73 C74 C75 C114 175.3(5) . . . .
C107 C74 C75 C114 -6.8(7) . . . .
C74 C75 C76 C77 0.3(7) . . . .
C114 C75 C76 C77 -175.3(5) . . . .
C75 C76 C77 C72 -1.1(7) . . . .
C75 C76 C77 C78 175.4(4) . . . .
C73 C72 C77 C76 1.6(7) . . . .
C71 C72 C77 C76 -175.2(4) . . . .
C73 C72 C77 C78 -174.9(4) . . . .
C71 C72 C77 C78 8.3(7) . . . .
C62 C61 C78 C65 -1.0(7) . . . .
C62 C61 C78 C77 -178.0(5) . . . .
C64 C65 C78 C61 0.0(7) . . . .
C66 C65 C78 C61 179.2(4) . . . .
C64 C65 C78 C77 177.0(4) . . . .
C66 C65 C78 C77 -3.7(7) . . . .
C76 C77 C78 C61 -4.1(7) . . . .
C72 C77 C78 C61 172.3(4) . . . .
C76 C77 C78 C65 179.0(4) . . . .
C72 C77 C78 C65 -4.7(7) . . . .
C61 C62 C79 C84 61.7(6) . . . .
C63 C62 C79 C84 -120.8(5) . . . .
C61 C62 C79 C80 -115.9(5) . . . .
C63 C62 C79 C80 61.6(6) . . . .
C84 C79 C80 C81 1.1(6) . . . .
C62 C79 C80 C81 178.8(4) . . . .
C79 C80 C81 C82 1.5(6) . . . .
C80 C81 C82 C83 -1.5(6) . . . .
C80 C81 C82 C85 175.2(4) . . . .
C81 C82 C83 C84 -1.1(7) . . . .
C85 C82 C83 C84 -177.7(4) . . . .
C80 C79 C84 C83 -3.7(7) . . . .
C62 C79 C84 C83 178.6(4) . . . .
C82 C83 C84 C79 3.8(7) . . . .
C81 C82 C85 O14 5.3(7) . . . .
C83 C82 C85 O14 -178.1(5) . . . .
C81 C82 C85 O13 -173.4(4) . . . .
C83 C82 C85 O13 3.1(6) . . . .
C64 C63 C86 C87 53.2(6) . . . .
C62 C63 C86 C87 -131.1(5) . . . .
C64 C63 C86 C91 -120.9(5) . . . .
C62 C63 C86 C91 54.8(6) . . . .
C91 C86 C87 C88 0.7(7) . . . .
C63 C86 C87 C88 -173.5(4) . . . .
C86 C87 C88 C89 0.5(7) . . . .
C87 C88 C89 C90 -1.4(7) . . . .
C87 C88 C89 C92 179.4(4) . . . .
C88 C89 C90 C91 1.2(7) . . . .
C92 C89 C90 C91 -179.6(4) . . . .
C89 C90 C91 C86 -0.1(7) . . . .
C87 C86 C91 C90 -0.9(6) . . . .
C63 C86 C91 C90 173.4(4) . . . .
C90 C89 C92 O16 -174.9(5) . . . .
C88 C89 C92 O16 4.3(7) . . . .
C90 C89 C92 O15 6.3(6) . . . .
C88 C89 C92 O15 -174.5(4) . . . .
C67 C68 C93 C94 -115.4(5) . . . .
C69 C68 C93 C94 60.9(6) . . . .
C67 C68 C93 C98 59.8(6) . . . .
C69 C68 C93 C98 -123.9(5) . . . .
C98 C93 C94 C95 -1.5(6) . . . .
C68 C93 C94 C95 173.8(4) . . . .
C93 C94 C95 C96 0.0(7) . . . .
C94 C95 C96 C97 2.3(7) . . . .
C94 C95 C96 C99 -179.1(5) . . . .
C95 C96 C97 C98 -3.1(7) . . . .
C99 C96 C97 C98 178.2(5) . . . .
C96 C97 C98 C93 1.6(7) . . . .
C94 C93 C98 C97 0.8(7) . . . .
C68 C93 C98 C97 -174.6(4) . . . .
C97 C96 C99 O17 2.5(8) . . . .
C95 C96 C99 O17 -176.1(5) . . . .
C97 C96 C99 O18 -175.1(5) . . . .
C95 C96 C99 O18 6.2(8) . . . .
C70 C69 C100 C101 51.3(6) . . . .
C68 C69 C100 C101 -129.5(5) . . . .
C70 C69 C100 C105 -126.8(5) . . . .
C68 C69 C100 C105 52.3(6) . . . .
C105 C100 C101 C102 -3.2(6) . . . .
C69 C100 C101 C102 178.5(4) . . . .
C100 C101 C102 C103 2.9(7) . . . .
C101 C102 C103 C104 -2.0(7) . . . .
C101 C102 C103 C106 -178.5(4) . . . .
C102 C103 C104 C105 1.5(7) . . . .
C106 C103 C104 C105 177.9(4) . . . .
C103 C104 C105 C100 -1.9(7) . . . .
C101 C100 C105 C104 2.7(6) . . . .
C69 C100 C105 C104 -179.0(4) . . . .
C104 C103 C106 O19 0.0(7) . . . .
C102 C103 C106 O19 176.4(4) . . . .
C104 C103 C106 O20 179.1(4) . . . .
C102 C103 C106 O20 -4.6(6) . . . .
C73 C74 C107 C108 -58.7(6) . . . .
C75 C74 C107 C108 123.4(5) . . . .
C73 C74 C107 C112 121.3(5) . . . .
C75 C74 C107 C112 -56.6(6) . . . .
C112 C107 C108 C109 0.9(7) . . . .
C74 C107 C108 C109 -179.1(4) . . . .
C107 C108 C109 C110 -0.9(8) . . . .
C108 C109 C110 C111 -0.3(7) . . . .
C108 C109 C110 C113 179.8(5) . . . .
C109 C110 C111 C112 1.3(7) . . . .
C113 C110 C111 C112 -178.7(5) . . . .
C110 C111 C112 C107 -1.3(8) . . . .
C108 C107 C112 C111 0.1(7) . . . .
C74 C107 C112 C111 -179.8(4) . . . .
C109 C110 C113 O22 174.4(5) . . . .
C111 C110 C113 O22 -5.6(7) . . . .
C109 C110 C113 O21 -5.1(7) . . . .
C111 C110 C113 O21 174.9(4) . . . .
C76 C75 C114 C119 -61.7(6) . . . .
C74 C75 C114 C119 123.0(5) . . . .
C76 C75 C114 C115 117.3(5) . . . .
C74 C75 C114 C115 -58.1(7) . . . .
C119 C114 C115 C116 2.9(7) . . . .
C75 C114 C115 C116 -176.1(4) . . . .
C114 C115 C116 C117 -2.0(7) . . . .
C115 C116 C117 C118 0.6(7) . . . .
C115 C116 C117 C120 -179.1(5) . . . .
C116 C117 C118 C119 0.0(8) . . . .
C120 C117 C118 C119 179.6(5) . . . .
C115 C114 C119 C118 -2.3(7) . . . .
C75 C114 C119 C118 176.6(4) . . . .
C117 C118 C119 C114 0.9(7) . . . .
C116 C117 C120 O24 -176.9(5) . . . .
C118 C117 C120 O24 3.5(8) . . . .
C116 C117 C120 O23 3.6(7) . . . .
C118 C117 C120 O23 -176.0(5) . . . .
C126 C121 C122 C123 1.8(10) . . . .
C127 C121 C122 C123 179.8(6) . . . .
C121 C122 C123 C124 -2.4(10) . . . .
C122 C123 C124 C125 -2.2(13) . . . .
C123 C124 C125 C126 7.5(18) . . . .
C122 C121 C126 C125 2.9(13) . . . .
C127 C121 C126 C125 -175.2(8) . . . .
C124 C125 C126 C121 -7.8(18) . . . .
C128 O28 C127 O27 -4.4(9) . . . .
C128 O28 C127 C121 176.6(5) . . . .
C126 C121 C127 O27 -5.1(11) . . . .
C122 C121 C127 O27 176.8(7) . . . .
C126 C121 C127 O28 173.9(7) . . . .
C122 C121 C127 O28 -4.1(9) . . . .
C134 C129 C130 C131 1.0(10) . . . .
C135 C129 C130 C131 179.1(6) . . . .
C129 C130 C131 C132 -0.3(11) . . . .
C130 C131 C132 C133 -0.6(13) . . . .
C131 C132 C133 C134 0.9(13) . . . .
C130 C129 C134 C133 -0.8(10) . . . .
C135 C129 C134 C133 -178.8(7) . . . .
C132 C133 C134 C129 -0.1(12) . . . .
C136 O26 C135 O25 -3.1(9) . . . .
C136 O26 C135 C129 178.6(6) . . . .
C134 C129 C135 O25 -175.5(6) . . . .
C130 C129 C135 O25 6.5(10) . . . .
C134 C129 C135 O26 2.7(9) . . . .
C130 C129 C135 O26 -175.3(6) . . . .
C142 C137 C138 C139 -2.0(11) . . . .
C143 C137 C138 C139 -178.3(7) . . . .
C137 C138 C139 C140 4.5(13) . . . .
C138 C139 C140 C141 -6.4(14) . . . .
C139 C140 C141 C142 5.8(15) . . . .
C138 C137 C142 C141 1.2(11) . . . .
C143 C137 C142 C141 177.4(7) . . . .
C140 C141 C142 C137 -3.1(13) . . . .
C144 O30 C143 O29 3.8(11) . . . .
C144 O30 C143 C137 -175.1(6) . . . .
C142 C137 C143 O29 -174.0(7) . . . .
C138 C137 C143 O29 2.2(12) . . . .
C142 C137 C143 O30 4.8(10) . . . .
C138 C137 C143 O30 -179.0(6) . . . .
C150 C145 C146 C147 1.3(13) . . . .
C151 C145 C146 C147 -178.7(9) . . . .
C145 C146 C147 C148 0.2(16) . . . .
C146 C147 C148 C149 -3.3(17) . . . .
C147 C148 C149 C150 5.4(17) . . . .
C146 C145 C150 C149 0.3(12) . . . .
C151 C145 C150 C149 -179.7(8) . . . .
C148 C149 C150 C145 -4.0(15) . . . .
C152 O36 C151 O35 -2.8(12) . . . .
C152 O36 C151 C145 174.9(7) . . . .
C150 C145 C151 O35 -175.1(11) . . . .
C146 C145 C151 O35 4.9(15) . . . .
C150 C145 C151 O36 7.6(12) . . . .
C146 C145 C151 O36 -172.4(7) . . . .
C154 N1 C155 O33 3.3(11) . . . .
C153 N1 C155 O33 -178.3(8) . . . .
C157 N2 C158 O34 -0.9(15) . . . .
C156 N2 C158 O34 176.8(9) . . . .
C164 C159 C160 C161 0.1(8) . . . .
C165 C159 C160 C161 180.0(6) . . . .
C159 C160 C161 C162 -0.4(9) . . . .
C160 C161 C162 C163 1.0(10) . . . .
C161 C162 C163 C164 -1.2(10) . . . .
C162 C163 C164 C159 0.8(10) . . . .
C160 C159 C164 C163 -0.3(9) . . . .
C165 C159 C164 C163 179.8(6) . . . .
C166 O32 C165 O31 0.4(10) . . . .
C166 O32 C165 C159 -177.1(5) . . . .
C164 C159 C165 O31 12.4(10) . . . .
C160 C159 C165 O31 -167.5(6) . . . .
C164 C159 C165 O32 -170.2(5) . . . .
C160 C159 C165 O32 9.9(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 0.074 0.500 0.000 1652 219 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139186796
