#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:04:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180058 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/04/7050437.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_7050437
loop_
_publ_author_name
'Braga, Susana S.'
'Gonçalves, Isabel S.'
'Herdtweck, E.'
'Teixeira-Dias, José J. C.'
_publ_section_title
;
 Solid state inclusion compound of S-ibuprofen in β-cyclodextrin:
 structure and characterisationElectronic supplementary information
 (ESI) available: crystal and data collection parameters and relevant
 O⋯O contacts (divided in six different groups) for
 \bCD∶S-Ibu. See: http://www.rsc.org/suppdata/nj/b2/b207272f/
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              597
_journal_paper_doi               10.1039/b207272f
_journal_volume                  27
_journal_year                    2003
_chemical_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C42 H70 O35), C13 H18 O2, 25(H2 O)'
_chemical_formula_sum            'C97 H208 O97'
_chemical_formula_weight         2926.61
_chemical_name_systematic
;
? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             25-Jun-01
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
29-Jul-02  Updated by the Author E.H.
Textwriting by E.H.
Checkcif    OK
2-Aug-02  Updated by the Author E.H.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.026(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.4095(4)
_cell_length_b                   24.4145(5)
_cell_length_c                   15.8976(2)
_cell_measurement_reflns_used    22688
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.67
_cell_volume                     7121.9(2)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10322
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
not applied
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(13)
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1591P)²+11.8185P]  where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                5978
_reflns_number_total             6096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207272f.txt
_cod_data_source_block           ISAC-4074-123
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7050437
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 0.7281(2) 0.57971(13) 0.7749(3) 1.000 0.0271(11) . .
O2 O Uani 0.6040(2) 0.67246(15) 0.8390(3) 1.000 0.0303(11) . .
O3 O Uani 0.5438(2) 0.70249(15) 0.6012(2) 1.000 0.0306(11) . .
O4 O Uani 0.6797(2) 0.64866(15) 0.6253(3) 1.000 0.0309(14) . .
O5 O Uani 0.7351(3) 0.6560(2) 0.9765(4) 1.000 0.0642(19) . .
O6 O Uani 0.8072(2) 0.41123(15) 0.7881(3) 1.000 0.0304(13) . .
O7 O Uani 0.8289(2) 0.54775(15) 0.8892(3) 1.000 0.0344(14) . .
O8 O Uani 0.8121(2) 0.58999(16) 0.6640(3) 1.000 0.0340(16) . .
O9 O Uani 0.8432(3) 0.47499(15) 0.6602(3) 1.000 0.0356(16) . .
O10 O Uani 0.9038(3) 0.4604(2) 1.0019(4) 1.000 0.0587(19) . .
O11 O Uani 0.6730(3) 0.27054(18) 0.7574(3) 1.000 0.0437(16) . .
O12 O Uani 0.8464(2) 0.33700(15) 0.8834(3) 1.000 0.0332(14) . .
O13 O Uani 0.8506(3) 0.35864(17) 0.6590(3) 1.000 0.0436(18) . .
O14 O Uani 0.7460(3) 0.27410(15) 0.6292(3) 1.000 0.0403(18) . .
O15 O Uani 0.8314(3) 0.24093(16) 0.9687(3) 1.000 0.0402(16) . .
O16 O Uani 0.4289(2) 0.25816(16) 0.6981(3) 1.000 0.0355(16) . .
O17 O Uani 0.6133(3) 0.2217(2) 0.8378(3) 1.000 0.056(2) . .
O18 O Uani 0.6358(3) 0.19596(18) 0.6215(3) 1.000 0.0423(16) . .
O19 O Uani 0.4797(3) 0.20116(19) 0.5760(3) 1.000 0.0429(17) . .
O20A O Uani 0.4901(16) 0.2053(8) 0.9052(14) 0.570(18) 0.189(15) . .
O21 O Uani 0.2613(3) 0.38031(17) 0.6609(3) 1.000 0.0412(16) . .
O22 O Uani 0.3435(3) 0.25431(18) 0.7730(3) 1.000 0.0430(17) . .
O23 O Uani 0.3291(3) 0.21527(18) 0.5472(3) 1.000 0.0434(16) . .
O24 O Uani 0.2263(2) 0.30716(18) 0.5194(3) 1.000 0.0393(17) . .
O25 O Uani 0.2448(4) 0.2935(3) 0.8461(5) 1.000 0.086(3) . .
O26 O Uani 0.2976(2) 0.55758(13) 0.6767(3) 1.000 0.0280(13) . .
O27 O Uani 0.2099(3) 0.4380(2) 0.7400(3) 1.000 0.0497(19) . .
O28 O Uani 0.1543(3) 0.41199(16) 0.5021(3) 1.000 0.0399(16) . .
O29 O Uani 0.1963(3) 0.52345(16) 0.5109(3) 1.000 0.0372(16) . .
O30 O Uani 0.2003(8) 0.5207(5) 0.8388(9) 1.000 0.165(7) . .
O31 O Uani 0.5021(2) 0.64287(12) 0.7238(2) 1.000 0.0258(11) . .
O32 O Uani 0.3281(2) 0.63399(15) 0.7690(3) 1.000 0.0347(16) . .
O33 O Uani 0.2558(2) 0.62721(14) 0.5258(3) 1.000 0.0329(13) . .
O34 O Uani 0.3999(2) 0.66740(16) 0.5549(3) 1.000 0.0346(14) . .
O35 O Uani 0.4322(2) 0.71127(16) 0.8771(3) 1.000 0.0387(16) . .
C1 C Uani 0.5546(3) 0.68533(19) 0.7541(4) 1.000 0.0285(18) . .
C2 C Uani 0.5936(3) 0.69131(19) 0.6861(4) 1.000 0.0283(18) . .
C3 C Uani 0.6396(3) 0.64050(19) 0.6844(4) 1.000 0.0265(16) . .
C4 C Uani 0.6895(3) 0.62953(18) 0.7777(4) 1.000 0.0265(16) . .
C5 C Uani 0.6452(3) 0.6230(2) 0.8410(4) 1.000 0.031(2) . .
C6 C Uani 0.6899(4) 0.6140(3) 0.9371(5) 1.000 0.047(3) . .
C7 C Uani 0.8044(3) 0.5803(2) 0.8104(4) 1.000 0.0315(19) . .
C8 C Uani 0.8355(3) 0.5575(2) 0.7410(4) 1.000 0.0306(19) . .
C9 C Uani 0.8112(3) 0.4977(2) 0.7212(4) 1.000 0.0304(19) . .
C10 C Uani 0.8361(3) 0.4659(2) 0.8068(4) 1.000 0.029(2) . .
C11 C Uani 0.8046(4) 0.4912(2) 0.8743(4) 1.000 0.034(2) . .
C12 C Uani 0.8283(5) 0.4640(3) 0.9634(5) 1.000 0.049(3) . .
C13 C Uani 0.8555(4) 0.3665(2) 0.8118(4) 1.000 0.033(2) . .
C14 C Uani 0.8386(4) 0.3302(2) 0.7301(4) 1.000 0.037(2) . .
C15 C Uani 0.7613(4) 0.3102(2) 0.7029(4) 1.000 0.036(2) . .
C16 C Uani 0.7499(4) 0.2809(2) 0.7827(4) 1.000 0.035(2) . .
C17 C Uani 0.7747(4) 0.3155(2) 0.8677(4) 1.000 0.035(2) . .
C18 C Uani 0.7775(4) 0.2842(3) 0.9494(4) 1.000 0.042(2) . .
C19 C Uani 0.6492(4) 0.2180(3) 0.7729(5) 1.000 0.050(3) . .
C20 C Uani 0.5991(4) 0.1950(3) 0.6865(4) 1.000 0.044(2) . .
C21 C Uani 0.5288(4) 0.2270(2) 0.6552(4) 1.000 0.0323(19) . .
C22 C Uani 0.4949(4) 0.2275(3) 0.7274(4) 1.000 0.041(3) . .
C23A C Uani 0.5494(5) 0.2544(4) 0.8099(5) 0.570(18) 0.059(3) . .
C24A C Uani 0.5189(6) 0.2574(4) 0.8877(6) 0.570(18) 0.073(4) . .
C25 C Uani 0.3656(4) 0.2319(2) 0.7038(4) 1.000 0.036(2) . .
C26 C Uani 0.3067(4) 0.2384(2) 0.6159(4) 1.000 0.041(2) . .
C27 C Uani 0.2877(4) 0.2989(2) 0.5987(4) 1.000 0.038(2) . .
C28 C Uani 0.2672(4) 0.3229(2) 0.6741(4) 1.000 0.038(2) . .
C29 C Uani 0.3257(4) 0.3117(3) 0.7641(4) 1.000 0.040(3) . .
C30 C Uani 0.3020(5) 0.3253(4) 0.8412(5) 1.000 0.061(3) . .
C31 C Uani 0.1965(4) 0.4074(3) 0.6636(5) 1.000 0.042(3) . .
C32 C Uani 0.1693(4) 0.4424(2) 0.5807(4) 1.000 0.036(2) . .
C33 C Uani 0.2254(3) 0.4880(2) 0.5856(4) 1.000 0.0289(19) . .
C34 C Uani 0.2392(4) 0.5196(2) 0.6703(5) 1.000 0.036(2) . .
C35 C Uani 0.2629(5) 0.4808(3) 0.7497(5) 1.000 0.046(3) . .
C36 C Uani 0.2715(8) 0.5083(5) 0.8386(7) 1.000 0.098(6) . .
C37 C Uani 0.2851(4) 0.6147(2) 0.6855(4) 1.000 0.036(2) . .
C38 C Uani 0.3023(3) 0.64414(19) 0.6114(4) 1.000 0.0317(18) . .
C39 C Uani 0.3819(3) 0.6365(2) 0.6208(4) 1.000 0.030(2) . .
C40 C Uani 0.4274(3) 0.65634(19) 0.7109(4) 1.000 0.0259(16) . .
C41 C Uani 0.4051(3) 0.6287(2) 0.7847(4) 1.000 0.0295(16) . .
C42 C Uani 0.4424(4) 0.6534(2) 0.8770(4) 1.000 0.036(2) . .
O20B O Uani 0.5750(8) 0.2898(5) 0.9559(8) 0.430(18) 0.062(5) . .
C23B C Uani 0.5494(5) 0.2544(4) 0.8099(5) 0.430(18) 0.059(3) . .
C24B C Uani 0.5189(6) 0.2574(4) 0.8877(6) 0.430(18) 0.073(4) . .
O113 O Uiso 0.60950 0.43940 1.03050 0.500 0.5570 . .
O114 O Uiso 0.50000 0.3754(15) 1.00000 0.500 0.263(13) . .
C101 C Uiso 0.5588(14) 0.4239(9) 0.7282(11) 0.500 0.144(12) . .
C102 C Uiso 0.6184(11) 0.4291(9) 0.8053(15) 0.500 0.131(10) . .
C103 C Uiso 0.6079(10) 0.4414(8) 0.8856(12) 0.500 0.122(9) . .
C104 C Uiso 0.5378(12) 0.4485(8) 0.8888(12) 0.500 0.091(6) . .
C105 C Uiso 0.4781(10) 0.4433(10) 0.8117(16) 0.500 0.200(19) . .
C106 C Uiso 0.4887(12) 0.4310(10) 0.7314(12) 0.500 0.131(10) . .
C107 C Uiso 0.5693(19) 0.4059(13) 0.640(2) 0.500 0.123(9) . .
C108 C Uiso 0.627(2) 0.4351(17) 0.613(3) 0.500 0.158(13) . .
C109 C Uiso 0.588(3) 0.490(2) 0.600(4) 0.500 0.23(2) . .
C110 C Uiso 0.649(3) 0.431(2) 0.540(3) 0.500 0.203(19) . .
C111 C Uiso 0.521(2) 0.4621(14) 0.961(2) 0.500 0.127(10) . .
C112 C Uiso 0.545(3) 0.424(3) 1.013(5) 0.500 0.23(3) . .
C115 C Uiso 0.510(4) 0.5158(18) 0.979(5) 0.500 0.21(2) . .
O36 O Uani 0.50000 0.0454(5) 1.00000 1.000 0.168(8) . .
O37 O Uani 0.00000 0.3923(4) 0.50000 1.000 0.108(5) . .
O38 O Uani 0.00000 0.3756(2) 1.00000 1.000 0.040(2) . .
O39 O Uani 0.3507(5) 0.2031(4) 0.9383(5) 1.000 0.115(4) . .
O40 O Uani 0.0806(5) 0.4427(3) 0.8198(5) 1.000 0.099(3) . .
O41 O Uani 0.3484(10) 0.1088(5) 1.1053(15) 1.000 0.362(12) . .
O42 O Uani 0.0448(2) 0.28593(15) 0.9191(3) 1.000 0.0373(16) . .
O43 O Uani 0.1047(3) 0.3321(2) 0.7981(4) 1.000 0.0563(19) . .
O44 O Uani 0.0864(3) 0.29091(18) 0.5265(3) 1.000 0.0474(16) . .
O45 O Uani 0.5136(15) 0.1083(8) 0.8590(18) 1.000 0.399(15) . .
O46 O Uani 0.0235(4) 0.3099(3) 1.3386(4) 1.000 0.075(3) . .
O47 O Uani 0.5886(5) 0.0998(3) 0.5405(8) 1.000 0.138(5) . .
O48 O Uani 0.0147(5) 0.4597(4) 1.3632(7) 1.000 0.128(5) . .
O49 O Uani 0.4521(16) 0.0906(8) 0.6374(13) 1.000 0.325(16) . .
H8 H Uiso 0.84690 0.59500 0.64450 1.000 0.0410 calc R
H9 H Uiso 0.84980 0.44130 0.66990 1.000 0.0430 calc R
H10 H Uiso 0.92340 0.48780 0.98680 1.000 0.0700 calc R
H11 H Uiso 0.52910 0.72040 0.75780 1.000 0.0340 calc R
H3 H Uiso 0.50220 0.69130 0.59860 1.000 0.0370 calc R
H4 H Uiso 0.71350 0.62560 0.63610 1.000 0.0370 calc R
H5 H Uiso 0.71210 0.67900 0.99630 1.000 0.0770 calc R
H18 H Uiso 0.62980 0.16580 0.59450 1.000 0.0510 calc R
H19 H Uiso 0.44060 0.21900 0.55810 1.000 0.0510 calc R
H20A H Uiso 0.52250 0.18110 0.91410 0.570(18) 0.2280 calc R
H21 H Uiso 0.62740 0.72330 0.70410 1.000 0.0340 calc R
H23 H Uiso 0.30450 0.18690 0.52770 1.000 0.0520 calc R
H23A H Uiso 0.56180 0.29210 0.79460 0.570(18) 0.0710 calc R
H24 H Uiso 0.23680 0.29620 0.47500 1.000 0.0470 calc R
H24A H Uiso 0.55810 0.26930 0.94190 0.570(18) 0.0870 calc R
H24B H Uiso 0.47970 0.28520 0.87400 0.570(18) 0.0870 calc R
H25 H Uiso 0.26110 0.26600 0.87810 1.000 0.1040 calc R
H28 H Uiso 0.18290 0.38520 0.51070 1.000 0.0470 calc R
H29 H Uiso 0.20680 0.55610 0.52680 1.000 0.0450 calc R
H30 H Uiso 0.19170 0.55410 0.82750 1.000 0.2480 calc R
H31 H Uiso 0.60640 0.60840 0.66350 1.000 0.0310 calc R
H33 H Uiso 0.24900 0.59320 0.52610 1.000 0.0390 calc R
H34 H Uiso 0.38130 0.65250 0.50490 1.000 0.0410 calc R
H35 H Uiso 0.39040 0.71810 0.87900 1.000 0.0460 calc R
H41 H Uiso 0.72490 0.66040 0.79810 1.000 0.0320 calc R
H51 H Uiso 0.61060 0.59170 0.82040 1.000 0.0380 calc R
H61 H Uiso 0.65640 0.60710 0.97130 1.000 0.0560 calc R
H62 H Uiso 0.71970 0.58060 0.94100 1.000 0.0560 calc R
H71 H Uiso 0.82160 0.61890 0.82490 1.000 0.0380 calc R
H81 H Uiso 0.88990 0.55870 0.76550 1.000 0.0370 calc R
H91 H Uiso 0.75690 0.49600 0.69520 1.000 0.0370 calc R
H101 H Uiso 0.89050 0.46500 0.83120 1.000 0.0350 calc R
H111 H Uiso 0.75010 0.49050 0.84940 1.000 0.0400 calc R
H121 H Uiso 0.80840 0.48470 1.00380 1.000 0.0590 calc R
H122 H Uiso 0.80750 0.42660 0.95700 1.000 0.0610 calc R
H131 H Uiso 0.90690 0.38000 0.82820 1.000 0.0400 calc R
H141 H Uiso 0.87190 0.29770 0.74500 1.000 0.0440 calc R
H151 H Uiso 0.72760 0.34230 0.68630 1.000 0.0430 calc R
H161 H Uiso 0.77700 0.24540 0.79330 1.000 0.0420 calc R
H171 H Uiso 0.74010 0.34680 0.86080 1.000 0.0430 calc R
H181 H Uiso 0.78910 0.30970 1.00060 1.000 0.0510 calc R
H182 H Uiso 0.72900 0.26810 0.94150 1.000 0.0510 calc R
H191 H Uiso 0.69250 0.19340 0.79590 1.000 0.0600 calc R
H201 H Uiso 0.58760 0.15610 0.69650 1.000 0.0520 calc R
H211 H Uiso 0.53900 0.26540 0.64100 1.000 0.0390 calc R
H221 H Uiso 0.48440 0.18910 0.74180 1.000 0.0490 calc R
H251 H Uiso 0.37600 0.19200 0.71570 1.000 0.0430 calc R
H261 H Uiso 0.26230 0.21840 0.61820 1.000 0.0480 calc R
H271 H Uiso 0.33080 0.31900 0.59290 1.000 0.0460 calc R
H281 H Uiso 0.21930 0.30750 0.67390 1.000 0.0460 calc R
H291 H Uiso 0.37040 0.33320 0.76800 1.000 0.0490 calc R
H301 H Uiso 0.34370 0.32050 0.89660 1.000 0.0730 calc R
H302 H Uiso 0.28730 0.36430 0.83730 1.000 0.0730 calc R
H311 H Uiso 0.15880 0.37910 0.66200 1.000 0.0510 calc R
H321 H Uiso 0.12290 0.46030 0.58070 1.000 0.0440 calc R
H331 H Uiso 0.27200 0.47140 0.58370 1.000 0.0350 calc R
H341 H Uiso 0.19420 0.53980 0.66950 1.000 0.0440 calc R
H351 H Uiso 0.31050 0.46390 0.75260 1.000 0.0560 calc R
H361 H Uiso 0.29620 0.48340 0.88850 1.000 0.1180 calc R
H362 H Uiso 0.30070 0.54220 0.84500 1.000 0.1180 calc R
H371 H Uiso 0.23250 0.62050 0.67870 1.000 0.0440 calc R
H381 H Uiso 0.29400 0.68410 0.61760 1.000 0.0380 calc R
H391 H Uiso 0.39190 0.59680 0.61450 1.000 0.0360 calc R
H401 H Uiso 0.42210 0.69700 0.71430 1.000 0.0310 calc R
H411 H Uiso 0.41770 0.58890 0.78640 1.000 0.0350 calc R
H421 H Uiso 0.42230 0.63630 0.92040 1.000 0.0430 calc R
H422 H Uiso 0.49520 0.64520 0.89590 1.000 0.0430 calc R
H13 H Uiso 0.88680 0.37950 0.67880 1.000 0.0520 calc R
H14 H Uiso 0.71470 0.25100 0.63200 1.000 0.0490 calc R
H15 H Uiso 0.82940 0.22480 0.92120 1.000 0.0480 calc R
H20B H Uiso 0.59030 0.27160 1.00330 0.430(18) 0.0750 calc R
H23B H Uiso 0.56180 0.29210 0.79460 0.430(18) 0.0710 calc R
H24C H Uiso 0.47110 0.27610 0.86960 0.430(18) 0.0870 calc R
H24D H Uiso 0.51360 0.22030 0.91010 0.430(18) 0.0870 calc R
H10A H Uiso 0.58110 0.36630 0.64490 0.500 0.1840 calc R
H10B H Uiso 0.52200 0.41020 0.59220 0.500 0.1840 calc R
H10C H Uiso 0.61750 0.51710 0.58200 0.500 0.3420 calc R
H10D H Uiso 0.58140 0.50100 0.65590 0.500 0.3420 calc R
H10E H Uiso 0.54050 0.48640 0.55360 0.500 0.3420 calc R
H11A H Uiso 0.68520 0.45980 0.54270 0.500 0.3050 calc R
H11B H Uiso 0.60720 0.43570 0.48570 0.500 0.3050 calc R
H11C H Uiso 0.67120 0.39510 0.53930 0.500 0.3050 calc R
H11D H Uiso 0.46830 0.45050 0.93940 0.500 0.1910 calc R
H11E H Uiso 0.50480 0.53810 0.92640 0.500 0.3090 calc R
H11F H Uiso 0.55230 0.52870 1.02850 0.500 0.3090 calc R
H11G H Uiso 0.46610 0.51900 0.99620 0.500 0.3090 calc R
H102 H Uiso 0.66640 0.42420 0.80310 0.500 0.1570 calc R
H103 H Uiso 0.64860 0.44500 0.93830 0.500 0.1470 calc R
H105 H Uiso 0.43020 0.44820 0.81390 0.500 0.2400 calc R
H106 H Uiso 0.44790 0.42740 0.67870 0.500 0.1570 calc R
H108 H Uiso 0.67110 0.43820 0.66640 0.500 0.2370 calc R
H114 H Uiso 0.52530 0.34760 0.99920 0.500 0.3940 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C7 118.1(4) . . . yes
C1 O2 C5 113.9(4) . . . yes
C10 O6 C13 118.9(5) . . . yes
C7 O7 C11 112.8(4) . . . yes
C16 O11 C19 118.7(5) . . . yes
C13 O12 C17 114.7(5) . . . yes
C22 O16 C25 116.6(5) . . . yes
C19 O17 C23A 113.2(5) . . . yes
C19 O17 C23B 113.2(5) . . . yes
C28 O21 C31 118.8(6) . . . yes
C25 O22 C29 115.1(5) . . . yes
C34 O26 C37 118.6(5) . . . yes
C31 O27 C35 114.3(6) . . . yes
C1 O31 C40 117.4(4) . . . yes
C37 O32 C41 113.5(5) . . . yes
C2 O3 H3 109.43 . . . no
C3 O4 H4 109.40 . . . no
C6 O5 H5 109.53 . . . no
C8 O8 H8 109.51 . . . no
C9 O9 H9 109.33 . . . no
C12 O10 H10 109.42 . . . no
C14 O13 H13 109.54 . . . no
C15 O14 H14 109.48 . . . no
C18 O15 H15 109.43 . . . no
C20 O18 H18 109.56 . . . no
C21 O19 H19 109.48 . . . no
C24A O20A H20A 109.53 . . . no
C24B O20B H20B 109.42 . . . no
C26 O23 H23 109.40 . . . no
C27 O24 H24 109.46 . . . no
C30 O25 H25 109.48 . . . no
C32 O28 H28 109.49 . . . no
C33 O29 H29 109.45 . . . no
C36 O30 H30 109.46 . . . no
C38 O33 H33 109.40 . . . no
C39 O34 H34 109.48 . . . no
C42 O35 H35 109.47 . . . no
C112 O114 C112 70(4) . . 2_657 yes
H114 O114 H114 72.25 . . 2_657 no
C112 O114 H114 171.21 2_657 . . no
C112 O114 H114 109.62 . . . no
C112 O114 H114 109.62 2_657 . 2_657 no
C112 O114 H114 171.21 . . 2_657 no
O2 C1 O31 110.5(4) . . . yes
O2 C1 C2 111.2(5) . . . yes
O31 C1 C2 107.3(4) . . . yes
C1 C2 C3 111.3(4) . . . no
O3 C2 C3 111.2(5) . . . yes
O3 C2 C1 110.9(5) . . . yes
C2 C3 C4 108.5(5) . . . no
O4 C3 C2 110.3(4) . . . yes
O4 C3 C4 111.2(5) . . . yes
O1 C4 C3 107.1(4) . . . yes
O1 C4 C5 110.0(4) . . . yes
C3 C4 C5 110.3(5) . . . no
C4 C5 C6 114.9(5) . . . no
O2 C5 C6 106.0(5) . . . yes
O2 C5 C4 108.9(4) . . . yes
O5 C6 C5 115.3(6) . . . yes
O1 C7 C8 108.7(5) . . . yes
O7 C7 C8 109.5(4) . . . yes
O1 C7 O7 110.7(5) . . . yes
O8 C8 C7 109.4(4) . . . yes
C7 C8 C9 109.1(5) . . . no
O8 C8 C9 111.6(5) . . . yes
O9 C9 C10 109.4(4) . . . yes
O9 C9 C8 109.7(5) . . . yes
C8 C9 C10 108.6(5) . . . no
C9 C10 C11 110.1(5) . . . no
O6 C10 C11 107.5(5) . . . yes
O6 C10 C9 107.6(5) . . . yes
O7 C11 C12 106.5(5) . . . yes
C10 C11 C12 114.6(6) . . . no
O7 C11 C10 108.4(5) . . . yes
O10 C12 C11 113.5(7) . . . yes
O6 C13 C14 106.5(5) . . . yes
O6 C13 O12 111.4(6) . . . yes
O12 C13 C14 110.2(4) . . . yes
O13 C14 C13 110.7(4) . . . yes
O13 C14 C15 109.9(5) . . . yes
C13 C14 C15 110.7(6) . . . no
O14 C15 C16 110.2(4) . . . yes
C14 C15 C16 108.3(5) . . . no
O14 C15 C14 111.1(6) . . . yes
C15 C16 C17 112.6(5) . . . no
O11 C16 C15 105.5(5) . . . yes
O11 C16 C17 110.1(6) . . . yes
O12 C17 C18 106.2(5) . . . yes
C16 C17 C18 113.4(5) . . . no
O12 C17 C16 111.4(6) . . . yes
O15 C18 C17 112.1(6) . . . yes
O17 C19 C20 111.2(6) . . . yes
O11 C19 C20 109.2(6) . . . yes
O11 C19 O17 109.5(6) . . . yes
O18 C20 C21 111.2(5) . . . yes
C19 C20 C21 110.6(6) . . . no
O18 C20 C19 109.0(6) . . . yes
O19 C21 C22 109.9(6) . . . yes
O19 C21 C20 109.2(5) . . . yes
C20 C21 C22 109.1(5) . . . no
O16 C22 C23B 110.5(6) . . . yes
O16 C22 C21 109.1(5) . . . yes
O16 C22 C23A 110.5(6) . . . yes
C21 C22 C23B 107.8(7) . . . no
C21 C22 C23A 107.8(7) . . . no
O17 C23A C22 108.3(7) . . . yes
C22 C23A C24A 111.6(8) . . . no
O17 C23A C24A 107.6(7) . . . yes
C22 C23B C24B 111.6(8) . . . no
O17 C23B C22 108.3(7) . . . yes
O17 C23B C24B 107.6(7) . . . yes
O20A C24A C23A 112.7(12) . . . yes
O20B C24B C23B 103.2(10) . . . yes
O16 C25 O22 111.4(5) . . . yes
O16 C25 C26 107.9(5) . . . yes
O22 C25 C26 110.6(6) . . . yes
C25 C26 C27 109.6(5) . . . no
O23 C26 C27 111.4(5) . . . yes
O23 C26 C25 110.1(6) . . . yes
O24 C27 C26 112.1(5) . . . yes
C26 C27 C28 110.3(5) . . . no
O24 C27 C28 106.6(6) . . . yes
O21 C28 C27 107.3(5) . . . yes
C27 C28 C29 111.6(6) . . . no
O21 C28 C29 108.3(5) . . . yes
O22 C29 C30 105.5(6) . . . yes
O22 C29 C28 110.3(5) . . . yes
C28 C29 C30 113.4(7) . . . no
O25 C30 C29 113.2(7) . . . yes
O27 C31 C32 111.9(6) . . . yes
O21 C31 C32 107.1(6) . . . yes
O21 C31 O27 111.2(6) . . . yes
C31 C32 C33 108.9(6) . . . no
O28 C32 C31 112.9(5) . . . yes
O28 C32 C33 111.5(5) . . . yes
O29 C33 C34 110.0(4) . . . yes
O29 C33 C32 108.3(5) . . . yes
C32 C33 C34 109.5(5) . . . no
C33 C34 C35 110.0(5) . . . no
O26 C34 C33 107.5(6) . . . yes
O26 C34 C35 108.8(6) . . . yes
O27 C35 C34 110.5(6) . . . yes
O27 C35 C36 106.1(8) . . . yes
C34 C35 C36 114.0(7) . . . no
O30 C36 C35 106.5(10) . . . yes
O26 C37 C38 107.5(5) . . . yes
O32 C37 C38 111.4(5) . . . yes
O26 C37 O32 110.7(5) . . . yes
C37 C38 C39 110.1(5) . . . no
O33 C38 C37 112.0(5) . . . yes
O33 C38 C39 111.5(5) . . . yes
C38 C39 C40 108.6(5) . . . no
O34 C39 C38 110.4(5) . . . yes
O34 C39 C40 108.8(4) . . . yes
C39 C40 C41 111.4(5) . . . no
O31 C40 C39 108.4(5) . . . yes
O31 C40 C41 108.3(4) . . . yes
O32 C41 C42 105.7(5) . . . yes
C40 C41 C42 113.4(5) . . . no
O32 C41 C40 111.4(5) . . . yes
O35 C42 C41 111.6(5) . . . yes
O2 C1 H11 109.20 . . . no
C2 C1 H11 109.35 . . . no
O31 C1 H11 109.27 . . . no
C3 C2 H21 107.78 . . . no
C1 C2 H21 107.75 . . . no
O3 C2 H21 107.72 . . . no
C2 C3 H31 108.90 . . . no
C4 C3 H31 108.99 . . . no
O4 C3 H31 108.89 . . . no
O1 C4 H41 109.75 . . . no
C5 C4 H41 109.83 . . . no
C3 C4 H41 109.77 . . . no
O2 C5 H51 108.92 . . . no
C4 C5 H51 109.01 . . . no
C6 C5 H51 108.91 . . . no
H61 C6 H62 107.51 . . . no
O5 C6 H61 108.42 . . . no
C5 C6 H62 108.37 . . . no
O5 C6 H62 108.41 . . . no
C5 C6 H61 108.54 . . . no
O7 C7 H71 109.34 . . . no
C8 C7 H71 109.22 . . . no
O1 C7 H71 109.35 . . . no
C7 C8 H81 108.93 . . . no
C9 C8 H81 108.82 . . . no
O8 C8 H81 108.88 . . . no
C10 C9 H91 109.72 . . . no
C8 C9 H91 109.65 . . . no
O9 C9 H91 109.72 . . . no
C11 C10 H101 110.51 . . . no
O6 C10 H101 110.53 . . . no
C9 C10 H101 110.48 . . . no
C12 C11 H111 109.03 . . . no
O7 C11 H111 109.00 . . . no
C10 C11 H111 109.17 . . . no
O10 C12 H122 108.78 . . . no
H121 C12 H122 107.78 . . . no
C11 C12 H121 108.88 . . . no
O10 C12 H121 108.91 . . . no
C11 C12 H122 108.85 . . . no
C14 C13 H131 109.52 . . . no
O6 C13 H131 109.53 . . . no
O12 C13 H131 109.59 . . . no
O13 C14 H141 108.50 . . . no
C15 C14 H141 108.52 . . . no
C13 C14 H141 108.51 . . . no
C14 C15 H151 109.12 . . . no
O14 C15 H151 109.05 . . . no
C16 C15 H151 109.00 . . . no
O11 C16 H161 109.66 . . . no
C15 C16 H161 109.51 . . . no
C17 C16 H161 109.44 . . . no
C16 C17 H171 108.55 . . . no
C18 C17 H171 108.63 . . . no
O12 C17 H171 108.61 . . . no
C17 C18 H181 109.10 . . . no
H181 C18 H182 107.81 . . . no
O15 C18 H182 109.20 . . . no
O15 C18 H181 109.24 . . . no
C17 C18 H182 109.25 . . . no
O17 C19 H191 108.94 . . . no
O11 C19 H191 109.00 . . . no
C20 C19 H191 108.95 . . . no
O18 C20 H201 108.61 . . . no
C19 C20 H201 108.64 . . . no
C21 C20 H201 108.63 . . . no
C22 C21 H211 109.54 . . . no
C20 C21 H211 109.62 . . . no
O19 C21 H211 109.52 . . . no
O16 C22 H221 109.77 . . . no
C23A C22 H221 109.84 . . . no
C23B C22 H221 109.84 . . . no
C21 C22 H221 109.91 . . . no
O17 C23A H23A 109.77 . . . no
C24A C23A H23A 109.74 . . . no
C22 C23A H23A 109.78 . . . no
C24B C23B H23B 109.74 . . . no
C22 C23B H23B 109.78 . . . no
O17 C23B H23B 109.77 . . . no
H24A C24A H24B 107.95 . . . no
C23A C24A H24B 109.01 . . . no
O20A C24A H24A 108.98 . . . no
O20A C24A H24B 109.06 . . . no
C23A C24A H24A 109.04 . . . no
C23B C24B H24C 111.02 . . . no
O20B C24B H24C 111.14 . . . no
H24C C24B H24D 109.22 . . . no
C23B C24B H24D 110.98 . . . no
O20B C24B H24D 111.16 . . . no
O22 C25 H251 108.86 . . . no
O16 C25 H251 109.12 . . . no
C26 C25 H251 108.98 . . . no
C27 C26 H261 108.54 . . . no
C25 C26 H261 108.57 . . . no
O23 C26 H261 108.51 . . . no
C28 C27 H271 109.26 . . . no
C26 C27 H271 109.34 . . . no
O24 C27 H271 109.23 . . . no
C27 C28 H281 109.79 . . . no
C29 C28 H281 109.88 . . . no
O21 C28 H281 109.92 . . . no
C30 C29 H291 109.20 . . . no
C28 C29 H291 109.16 . . . no
O22 C29 H291 109.26 . . . no
C29 C30 H302 108.95 . . . no
O25 C30 H301 108.86 . . . no
O25 C30 H302 108.93 . . . no
C29 C30 H301 108.99 . . . no
H301 C30 H302 107.75 . . . no
O21 C31 H311 108.78 . . . no
O27 C31 H311 108.87 . . . no
C32 C31 H311 108.84 . . . no
C31 C32 H321 107.75 . . . no
C33 C32 H321 107.78 . . . no
O28 C32 H321 107.83 . . . no
O29 C33 H331 109.67 . . . no
C32 C33 H331 109.67 . . . no
C34 C33 H331 109.71 . . . no
C33 C34 H341 110.07 . . . no
C35 C34 H341 110.10 . . . no
O26 C34 H341 110.31 . . . no
C36 C35 H351 108.61 . . . no
C34 C35 H351 108.65 . . . no
O27 C35 H351 108.85 . . . no
H361 C36 H362 108.64 . . . no
O30 C36 H361 110.33 . . . no
O30 C36 H362 110.35 . . . no
C35 C36 H361 110.52 . . . no
C35 C36 H362 110.48 . . . no
O32 C37 H371 109.07 . . . no
C38 C37 H371 109.03 . . . no
O26 C37 H371 109.08 . . . no
O33 C38 H381 107.74 . . . no
C37 C38 H381 107.74 . . . no
C39 C38 H381 107.62 . . . no
C40 C39 H391 109.65 . . . no
O34 C39 H391 109.74 . . . no
C38 C39 H391 109.55 . . . no
C39 C40 H401 109.48 . . . no
O31 C40 H401 109.65 . . . no
C41 C40 H401 109.60 . . . no
O32 C41 H411 108.84 . . . no
C40 C41 H411 108.71 . . . no
C42 C41 H411 108.75 . . . no
O35 C42 H422 109.28 . . . no
C41 C42 H421 109.34 . . . no
C41 C42 H422 109.28 . . . no
O35 C42 H421 109.32 . . . no
H421 C42 H422 107.92 . . . no
C102 C101 C106 120.0(18) . . . no
C106 C101 C107 119(2) . . . no
C102 C101 C107 121(3) . . . no
C101 C102 C103 120(2) . . . no
C102 C103 C104 120.0(18) . . . no
C103 C104 C105 120.1(18) . . . no
C103 C104 C111 125(2) . . . no
C105 C104 C111 114(3) . . . no
C104 C105 C106 120(2) . . . no
C101 C106 C105 120.0(18) . . . no
C101 C107 C108 117(3) . . . no
C107 C108 C110 133(4) . . . no
C107 C108 C109 94(3) . . . no
C109 C108 C110 103(4) . . . no
C104 C111 C112 104(4) . . . no
C104 C111 C115 121(4) . . . no
C112 C111 C115 129(5) . . . no
O113 C112 C111 93.13 . . . yes
O114 C112 C111 116(5) . . . yes
O113 C112 O114 142.47 . . . yes
C101 C102 H102 119.98 . . . no
C103 C102 H102 119.98 . . . no
C102 C103 H103 120.09 . . . no
C104 C103 H103 119.94 . . . no
C104 C105 H105 120.04 . . . no
C106 C105 H105 120.06 . . . no
C101 C106 H106 120.04 . . . no
C105 C106 H106 119.93 . . . no
C101 C107 H10A 107.56 . . . no
C101 C107 H10B 107.66 . . . no
C108 C107 H10A 108.09 . . . no
C108 C107 H10B 108.78 . . . no
H10A C107 H10B 107.29 . . . no
C107 C108 H108 107.87 . . . no
C109 C108 H108 107.54 . . . no
C110 C108 H108 108.13 . . . no
C108 C109 H10C 108.88 . . . no
C108 C109 H10D 109.04 . . . no
C108 C109 H10E 109.16 . . . no
H10C C109 H10D 110.11 . . . no
H10C C109 H10E 109.76 . . . no
H10D C109 H10E 109.87 . . . no
C108 C110 H11A 109.09 . . . no
C108 C110 H11B 109.99 . . . no
C108 C110 H11C 109.66 . . . no
H11A C110 H11B 109.20 . . . no
H11A C110 H11C 109.24 . . . no
H11B C110 H11C 109.64 . . . no
C104 C111 H11D 98.20 . . . no
C112 C111 H11D 97.84 . . . no
C115 C111 H11D 97.46 . . . no
C111 C115 H11E 109.51 . . . no
C111 C115 H11F 109.01 . . . no
C111 C115 H11G 110.05 . . . no
H11E C115 H11F 109.43 . . . no
H11E C115 H11G 109.80 . . . no
H11F C115 H11G 109.01 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.437(6) . . yes
O1 C7 1.402(7) . . yes
O2 C1 1.413(7) . . yes
O2 C5 1.443(7) . . yes
O3 C2 1.407(7) . . yes
O4 C3 1.416(7) . . yes
O5 C6 1.362(9) . . yes
O6 C10 1.441(6) . . yes
O6 C13 1.408(7) . . yes
O7 C7 1.428(7) . . yes
O7 C11 1.453(6) . . yes
O8 C8 1.404(7) . . yes
O9 C9 1.423(8) . . yes
O10 C12 1.395(11) . . yes
O11 C16 1.436(10) . . yes
O11 C19 1.412(9) . . yes
O12 C13 1.406(7) . . yes
O12 C17 1.431(9) . . yes
O13 C14 1.409(8) . . yes
O14 C15 1.418(7) . . yes
O15 C18 1.448(9) . . yes
O16 C22 1.425(9) . . yes
O16 C25 1.415(9) . . yes
O17 C19 1.424(10) . . yes
O17 C23A 1.419(11) . . yes
O17 C23B 1.419(11) . . yes
O18 C20 1.434(9) . . yes
O19 C21 1.452(8) . . yes
O20A C24A 1.45(2) . . yes
O20B C24B 1.489(17) . . yes
O21 C28 1.416(6) . . yes
O21 C31 1.434(10) . . yes
O22 C25 1.415(8) . . yes
O22 C29 1.439(9) . . yes
O23 C26 1.418(8) . . yes
O24 C27 1.439(8) . . yes
O25 C30 1.378(13) . . yes
O26 C34 1.442(8) . . yes
O26 C37 1.430(6) . . yes
O27 C31 1.377(9) . . yes
O27 C35 1.439(10) . . yes
O28 C32 1.400(7) . . yes
O29 C33 1.429(7) . . yes
O30 C36 1.42(2) . . yes
O31 C1 1.423(6) . . yes
O31 C40 1.435(7) . . yes
O32 C41 1.439(7) . . yes
O32 C37 1.399(8) . . yes
O33 C38 1.427(7) . . yes
O34 C39 1.424(7) . . yes
O35 C42 1.427(6) . . yes
O3 H3 0.8406 . . no
O4 H4 0.8387 . . no
O5 H5 0.8398 . . no
O8 H8 0.8389 . . no
O9 H9 0.8390 . . no
O10 H10 0.8423 . . no
O13 H13 0.8414 . . no
O14 H14 0.8407 . . no
O15 H15 0.8413 . . no
O18 H18 0.8411 . . no
O19 H19 0.8401 . . no
O20A H20A 0.8406 . . no
O20B H20B 0.8412 . . no
O23 H23 0.8410 . . no
O24 H24 0.8397 . . no
O25 H25 0.8395 . . no
O28 H28 0.8397 . . no
O29 H29 0.8410 . . no
O30 H30 0.8400 . . no
O33 H33 0.8410 . . no
O34 H34 0.8411 . . no
O35 H35 0.8384 . . no
O113 C112 1.2486 . . yes
O114 C112 1.45(8) . . yes
O114 H114 0.8403 . . no
C1 C2 1.515(9) . . no
C2 C3 1.534(7) . . no
C3 C4 1.508(8) . . no
C4 C5 1.530(9) . . no
C5 C6 1.507(10) . . no
C7 C8 1.525(8) . . no
C8 C9 1.535(7) . . no
C9 C10 1.503(8) . . no
C10 C11 1.528(9) . . no
C11 C12 1.495(9) . . no
C13 C14 1.517(8) . . no
C14 C15 1.501(11) . . no
C15 C16 1.534(9) . . no
C16 C17 1.532(8) . . no
C17 C18 1.493(9) . . no
C19 C20 1.509(10) . . no
C20 C21 1.509(10) . . no
C21 C22 1.498(10) . . no
C22 C23B 1.538(11) . . no
C22 C23A 1.538(11) . . no
C23A C24A 1.537(14) . . no
C23B C24B 1.537(14) . . no
C25 C26 1.498(9) . . no
C26 C27 1.525(7) . . no
C27 C28 1.500(9) . . no
C28 C29 1.534(9) . . no
C29 C30 1.480(11) . . no
C31 C32 1.514(9) . . no
C32 C33 1.541(9) . . no
C33 C34 1.498(9) . . no
C34 C35 1.524(10) . . no
C35 C36 1.524(13) . . no
C37 C38 1.507(9) . . no
C38 C39 1.514(9) . . no
C39 C40 1.497(8) . . no
C40 C41 1.533(8) . . no
C41 C42 1.532(8) . . no
C1 H11 1.0003 . . no
C2 H21 0.9999 . . no
C3 H31 1.0001 . . no
C4 H41 1.0000 . . no
C5 H51 0.9994 . . no
C6 H62 0.9899 . . no
C6 H61 0.9886 . . no
C7 H71 1.0013 . . no
C8 H81 0.9997 . . no
C9 H91 0.9997 . . no
C10 H101 0.9994 . . no
C11 H111 1.0015 . . no
C12 H122 0.9901 . . no
C12 H121 0.9894 . . no
C13 H131 1.0012 . . no
C14 H141 1.0018 . . no
C15 H151 0.9996 . . no
C16 H161 0.9992 . . no
C17 H171 0.9995 . . no
C18 H182 0.9896 . . no
C18 H181 0.9906 . . no
C19 H191 1.0002 . . no
C20 H201 1.0001 . . no
C21 H211 0.9991 . . no
C22 H221 1.0016 . . no
C23A H23A 1.0012 . . no
C23B H23B 1.0012 . . no
C24A H24A 0.9891 . . no
C24A H24B 0.9894 . . no
C24B H24C 0.9889 . . no
C24B H24D 0.9908 . . no
C25 H251 1.0003 . . no
C26 H261 1.0015 . . no
C27 H271 0.9997 . . no
C28 H281 1.0019 . . no
C29 H291 0.9985 . . no
C30 H301 0.9898 . . no
C30 H302 0.9901 . . no
C31 H311 1.0007 . . no
C32 H321 1.0010 . . no
C33 H331 1.0005 . . no
C34 H341 0.9995 . . no
C35 H351 0.9991 . . no
C36 H362 0.9894 . . no
C36 H361 0.9903 . . no
C37 H371 1.0010 . . no
C38 H381 0.9989 . . no
C39 H391 0.9999 . . no
C40 H401 1.0013 . . no
C41 H411 1.0002 . . no
C42 H422 0.9899 . . no
C42 H421 0.9890 . . no
C101 C106 1.39(4) . . no
C101 C107 1.55(4) . . no
C101 C102 1.39(3) . . no
C102 C103 1.39(3) . . no
C103 C104 1.39(3) . . no
C104 C105 1.39(3) . . no
C104 C111 1.33(4) . . no
C105 C106 1.39(3) . . no
C107 C108 1.50(6) . . no
C108 C109 1.52(7) . . no
C108 C110 1.36(7) . . no
C111 C112 1.23(8) . . no
C111 C115 1.37(6) . . no
C102 H102 0.9512 . . no
C103 H103 0.9498 . . no
C105 H105 0.9493 . . no
C106 H106 0.9509 . . no
C107 H10A 0.9908 . . no
C107 H10B 0.9882 . . no
C108 H108 0.9926 . . no
C109 H10C 0.9769 . . no
C109 H10D 0.9760 . . no
C109 H10E 0.9790 . . no
C110 H11A 0.9850 . . no
C110 H11B 0.9798 . . no
C110 H11C 0.9783 . . no
C111 H11D 1.0077 . . no
C115 H11E 0.9751 . . no
C115 H11F 0.9855 . . no
C115 H11G 0.9792 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O4 2.814(6) . . no
O1 O8 2.776(6) . . no
O1 C10 3.417(6) . . no
O2 O5 2.791(7) . . no
O2 C42 3.414(9) . . no
O3 O46 3.212(8) . 4_557 no
O3 O34 2.781(6) . . no
O3 O4 2.859(6) . . no
O3 O31 2.757(5) . . no
O3 O34 3.139(6) . 2_656 no
O3 O44 2.719(6) . 3_555 no
O3 O3 3.111(4) . 2_656 no
O4 O34 2.814(6) . 2_656 no
O4 O8 2.829(6) . . no
O4 O1 2.814(6) . . no
O4 O3 2.859(6) . . no
O4 O33 3.094(6) . 2_656 no
O4 C26 3.338(8) . 3_555 no
O5 C18 3.381(9) . 4_657 no
O5 O15 2.731(7) . 4_657 no
O5 O2 2.791(7) . . no
O5 O41 2.72(2) . 3_555 no
O5 O39 2.759(12) . 3_555 no
O6 C16 3.363(6) . . no
O6 O13 2.774(7) . . no
O6 O9 2.823(6) . . no
O7 O36 3.213(4) . 3_555 no
O7 O10 2.859(7) . . no
O7 O36 3.213(4) . 4_657 no
O8 O4 2.829(6) . . no
O8 O9 2.877(5) . . no
O8 O29 3.178(6) . 2_656 no
O8 O49 2.88(3) . 3_555 no
O8 O1 2.776(6) . . no
O8 O33 3.012(6) . 2_656 no
O9 O8 2.877(5) . . no
O9 O13 2.845(6) . . no
O9 O6 2.823(6) . . no
O9 O48 2.925(12) . 2_657 no
O9 O29 2.833(6) . 2_656 no
O9 O28 3.018(6) . 2_656 no
O10 O36 2.798(11) . 3_555 no
O10 O36 2.798(11) . 4_657 no
O10 O40 2.785(10) . 2_657 no
O10 O38 2.795(7) . 2_657 no
O10 O38 2.795(7) . 1_655 no
O10 O7 2.859(7) . . no
O11 O18 2.736(6) . . no
O11 O14 2.838(8) . . no
O12 O15 2.772(6) . . no
O12 C12 3.413(8) . . no
O12 O38 3.100(4) . 1_655 no
O12 O38 3.100(4) . 2_657 no
O13 O28 2.847(6) . 2_656 no
O13 O6 2.774(7) . . no
O13 O24 3.015(6) . 2_656 no
O13 O46 2.707(10) . 2_657 no
O13 O14 2.825(7) . . no
O13 O9 2.845(6) . . no
O14 C38 3.398(6) . 3_545 no
O14 O18 2.839(7) . . no
O14 O23 3.064(6) . 2_656 no
O14 O13 2.825(7) . . no
O14 O24 2.711(7) . 2_656 no
O14 O11 2.838(8) . . no
O15 O5 2.731(7) . 4_647 no
O15 O35 2.886(7) . 3_545 no
O15 O12 2.772(6) . . no
O15 O42 2.714(7) . 2_657 no
O16 O23 2.752(6) . . no
O16 O19 2.815(7) . . no
O17 O41 2.921(15) . 2_657 no
O17 O20B 2.784(14) . . no
O17 O20A 2.95(3) . . no
O18 C37 3.383(9) . 3_545 no
O18 O47 2.691(10) . . no
O18 O14 2.839(7) . . no
O18 O19 2.879(8) . . no
O18 O23 3.012(7) . 2_656 no
O18 O19 3.211(7) . 2_656 no
O18 O11 2.736(6) . . no
O19 O19 2.775(7) . 2_656 no
O19 O18 2.879(8) . . no
O19 O23 2.828(8) . . no
O19 O16 2.815(7) . . no
O19 O18 3.211(7) . 2_656 no
O19 O49 2.98(2) . . no
O19 O47 3.116(10) . 2_656 no
O20A O45 2.56(3) . . no
O20A O20A 2.91(3) . 2_657 no
O20A O17 2.95(3) . . no
O20A O39 2.92(3) . . no
O20A C25 3.39(2) . . no
O20A O22 3.17(3) . . no
O20B O17 2.784(14) . . no
O20B C23A 2.373(14) . . no
O20B O114 2.76(3) . . no
O20B O114 2.76(3) . . no
O21 O24 2.778(6) . . no
O21 O28 2.805(7) . . no
O22 C24A 3.297(13) . . no
O22 C24A 3.297(13) . . no
O22 O20A 3.17(3) . . no
O22 O25 2.718(10) . . no
O22 O39 2.872(9) . . no
O23 O16 2.752(6) . . no
O23 O14 3.064(6) . 2_656 no
O23 O18 3.012(7) . 2_656 no
O23 C38 3.418(8) . 4_546 no
O23 O24 2.938(7) . . no
O23 O19 2.828(8) . . no
O23 O33 2.727(6) . 4_546 no
O24 O14 2.711(7) . 2_656 no
O24 O23 2.938(7) . . no
O24 O21 2.778(6) . . no
O24 O44 2.783(7) . . no
O24 O28 2.886(6) . . no
O24 O13 3.015(6) . 2_656 no
O25 O39 3.046(12) . . no
O25 O43 2.741(10) . . no
O25 O22 2.718(10) . . no
O26 O33 2.834(6) . . no
O26 C40 3.401(7) . . no
O26 O29 2.851(6) . . no
O27 O30 2.602(14) . . no
O27 O40 3.162(11) . . no
O27 C30 3.388(11) . . no
O28 O29 2.831(6) . . no
O28 O48 3.110(12) . 1_554 no
O28 O13 2.847(6) . 2_656 no
O28 O21 2.805(7) . . no
O28 O24 2.886(6) . . no
O28 O37 3.023(6) . . no
O28 O9 3.018(6) . 2_656 no
O28 O37 3.023(6) . 2_556 no
O29 O47 2.951(11) . 3_455 no
O29 O26 2.851(6) . . no
O29 O33 2.762(6) . . no
O29 O8 3.178(6) . 2_656 no
O29 O9 2.833(6) . 2_656 no
O29 O28 2.831(6) . . no
O30 O27 2.602(14) . . no
O30 O40 2.942(17) . . no
O31 O3 2.757(5) . . no
O31 O34 2.834(5) . . no
O32 O35 2.886(6) . . no
O33 O4 3.094(6) . 2_656 no
O33 O29 2.762(6) . . no
O33 O26 2.834(6) . . no
O33 O34 2.856(6) . . no
O33 O8 3.012(6) . 2_656 no
O34 O3 3.139(6) . 2_656 no
O34 O31 2.834(5) . . no
O34 O33 2.856(6) . . no
O34 O4 2.814(6) . 2_656 no
O34 O3 2.781(6) . . no
O35 O32 2.886(6) . . no
O36 O7 3.213(4) . 4_647 no
O36 O10 2.798(11) . 4_647 no
O36 O45 2.80(3) . . no
O37 O44 2.942(10) . . no
O37 O48 2.815(12) . 1_554 no
O37 O28 3.023(6) . . no
O37 C32 3.345(8) . . no
O38 O42 2.816(5) . . no
O38 O10 2.795(7) . 2_657 no
O38 C13 3.376(7) . 2_657 no
O38 O12 3.100(4) . 2_657 no
O39 C30 3.351(13) . . no
O39 O20A 2.92(3) . . no
O39 O22 2.872(9) . . no
O39 C24B 3.354(13) . 2_657 no
O39 O20B 2.794(16) . 2_657 no
O39 O25 3.046(12) . . no
O39 C24A 3.354(13) . 2_657 no
O40 O27 3.162(11) . . no
O40 C12 3.362(11) . 2_657 no
O40 O10 2.785(10) . 2_657 no
O40 O30 2.942(17) . . no
O40 O43 2.781(9) . . no
O41 C19 3.286(18) . 2_657 no
O41 O17 2.921(14) . 2_657 no
O42 O43 2.789(7) . . no
O42 C18 3.401(9) . 2_657 no
O42 O38 2.816(5) . . no
O42 O15 2.714(7) . 2_657 no
O43 O42 2.789(7) . . no
O43 O40 2.781(9) . . no
O43 O25 2.741(10) . . no
O44 O37 2.942(10) . . no
O44 O37 2.942(10) . 2_556 no
O44 O24 2.783(7) . . no
O45 O20A 2.56(3) . . no
O45 O41 2.55(4) . 2_657 no
O45 O36 2.80(3) . . no
O46 C14 3.242(11) . 2_657 no
O46 O13 2.707(10) . 2_657 no
O47 O19 3.116(10) . 2_656 no
O47 C20 3.244(12) . . no
O47 O29 2.951(11) . 3_545 no
O47 O18 2.691(10) . . no
O48 O9 2.925(12) . 2_657 no
O49 O47 2.69(2) . 2_656 no
O49 O19 2.98(2) . . no
O1 H111 2.4493 . . no
O1 H91 2.5606 . . no
O1 H62 2.6982 . . no
O1 H4 2.4077 . . no
O2 H5 2.6945 . . no
O2 H422 2.6393 . . no
O3 H34 2.8367 . 2_656 no
O4 H34 2.0241 . 2_656 no
O4 H261 2.3665 . 3_555 no
O5 H41 2.7800 . . no
O5 H15 2.8916 . 4_657 no
O6 H151 2.4916 . . no
O6 H9 2.4014 . . no
O6 H171 2.5471 . . no
O6 H122 2.7093 . . no
O6 H13 2.7851 . . no
O6 H108 2.7969 . . no
O6 H102 2.8373 . . no
O7 H62 2.6366 . . no
O7 H10 2.4614 . . no
O8 H33 2.8652 . 2_656 no
O8 H4 2.0154 . . no
O8 H251 2.7842 . 3_555 no
O9 H13 2.4649 . . no
O10 H101 2.6433 . . no
O11 H23A 2.4733 . . no
O11 H182 2.7707 . . no
O11 H23A 2.4733 . . no
O11 H211 2.6583 . . no
O11 H14 2.4308 . . no
O12 H122 2.7019 . . no
O12 H15 2.8466 . . no
O13 H9 2.0260 . . no
O113 C36 3.0596 . 2_657 no
O13 H28 2.6416 . 2_656 no
O113 C103 2.2941 . . no
O13 H24 2.7173 . 2_656 no
O114 C105 3.33(3) . . no
O114 O20B 2.76(3) . . no
O114 C105 3.33(3) . 2_657 no
O14 H381 2.4171 . 3_545 no
O114 O20B 2.76(3) . 2_657 no
O14 H24 1.8728 . 2_656 no
O15 H35 2.1726 . 3_545 no
O15 H5 1.9013 . 4_647 no
O15 H161 2.6425 . . no
O16 H24B 2.7258 . . no
O16 H19 2.4998 . . no
O16 H24C 2.6154 . . no
O16 H271 2.5598 . . no
O16 H291 2.5891 . . no
O17 H20A 2.6370 . . no
O17 H182 2.5750 . . no
O18 H19 2.8120 . 2_656 no
O18 H14 2.0030 . . no
O18 H371 2.5751 . 3_545 no
O20A H221 2.5941 . . no
O20B H114 2.6827 . 2_657 no
O20B H301 2.4775 . 2_657 no
O20B H114 1.9567 . . no
O20B H23A 2.4932 . . no
O21 H28 2.3796 . . no
O21 H302 2.7109 . . no
O21 H351 2.5089 . . no
O21 H331 2.5810 . . no
O22 H24C 2.5091 . . no
O22 H24B 2.7144 . . no
O22 H25 2.6783 . . no
O23 H14 2.8321 . 2_656 no
O23 H19 2.1160 . . no
O23 H18 2.8881 . 2_656 no
O23 H24 2.6628 . . no
O24 H28 2.0695 . . no
O25 H181 2.7522 . 2_657 no
O25 H281 2.6406 . . no
O26 H33 2.4302 . . no
O26 H391 2.5347 . . no
O26 H411 2.5317 . . no
O26 H362 2.6830 . . no
O26 H29 2.4593 . . no
O27 H302 2.5243 . . no
O28 H13 2.8356 . 2_656 no
O28 H9 2.8024 . 2_656 no
O29 H8 2.9167 . 2_656 no
O29 H33 1.9605 . . no
O30 H341 2.6959 . . no
O30 H121 2.7089 . 2_657 no
O31 H3 2.3156 . . no
O31 H422 2.7831 . . no
O31 H31 2.6440 . . no
O31 H51 2.4991 . . no
O32 H362 2.6802 . . no
O32 H35 2.7126 . . no
O33 H4 2.8251 . 2_656 no
O33 H8 2.8988 . 2_656 no
O33 H34 2.6368 . . no
O33 H29 1.9821 . . no
O34 H3 1.9663 . . no
O35 H401 2.5549 . . no
O36 H10 2.0072 . 4_647 no
O37 H321 2.8455 . . no
O38 H131 2.7420 . 2_657 no
O39 H24A 2.6786 . 2_657 no
O39 H20B 2.0681 . 2_657 no
O39 H25 2.2833 . . no
O39 H20A 2.8437 . 2_657 no
O41 H191 2.8594 . 2_657 no
O44 H281 2.8928 . . no
O45 H24D 2.8525 . . no
O45 H20A 1.9641 . . no
O45 H221 2.6449 . . no
O46 H13 2.5118 . 2_657 no
O46 H141 2.7814 . 2_657 no
O47 H29 2.6029 . 3_545 no
O47 H201 2.8411 . . no
O47 H18 1.8776 . . no
O47 H341 2.7950 . 3_545 no
O48 H9 2.8806 . 2_657 no
O49 H221 2.8727 . . no
O113 H361 2.1507 . 2_657 no
O113 H11F 2.4421 . . no
O113 H103 1.8624 . . no
O114 H24B 2.9159 . 2_657 no
O114 H24B 2.9159 . . no
C1 C42 3.456(10) . . no
C6 C7 3.548(10) . . no
C6 O41 3.36(2) . 3_555 no
C7 C6 3.548(10) . . no
C8 O49 3.30(3) . 3_555 no
C10 O1 3.417(6) . . no
C12 C13 3.547(10) . . no
C12 O40 3.362(11) . 2_657 no
C12 O12 3.413(8) . . no
C13 O38 3.376(7) . 2_657 no
C13 O38 3.376(7) . 1_655 no
C13 C12 3.547(10) . . no
C14 O46 3.242(11) . 2_657 no
C16 O6 3.363(6) . . no
C18 C19 3.483(10) . . no
C18 O5 3.381(9) . 4_647 no
C18 O42 3.401(9) . 2_657 no
C19 C18 3.483(10) . . no
C19 O41 3.286(18) . 2_657 no
C20 O47 3.244(12) . . no
C24A C25 3.481(12) . . no
C24A O22 3.297(13) . . no
C24B C25 3.481(12) . . no
C24B O22 3.297(13) . . no
C25 O20A 3.39(2) . . no
C25 C24A 3.481(12) . . no
C25 C24A 3.481(12) . . no
C30 O39 3.351(13) . . no
C30 C31 3.523(11) . . no
C30 O27 3.388(11) . . no
C31 C30 3.523(11) . . no
C32 O37 3.345(8) . . no
C32 O37 3.345(8) . 2_556 no
C36 O113 3.0596 . 2_657 no
C40 O26 3.401(7) . . no
C42 C1 3.456(10) . . no
C42 O2 3.414(9) . . no
C1 H422 3.0109 . . no
C102 C109 3.46(6) . . no
C103 O113 2.2941 . . no
C3 H34 2.9174 . 2_656 no
C105 O114 3.33(3) . . no
C106 C109 3.57(6) . . no
C7 H4 2.9710 . . no
C7 H62 3.0396 . . no
C8 H4 2.9288 . . no
C9 H108 2.9528 . . no
C109 C106 3.57(6) . . no
C109 C102 3.46(6) . . no
C10 H10 2.8608 . . no
C11 H102 3.0286 . . no
C13 H9 2.8764 . . no
C14 H9 2.9080 . . no
C15 H24 2.8609 . 2_656 no
C16 H15 2.6248 . . no
C16 H35 3.0675 . 3_545 no
C17 H122 3.0313 . . no
C18 H5 2.6961 . 4_647 no
C19 H14 3.0232 . . no
C19 H182 2.8935 . . no
C20 H14 2.9869 . . no
C22 H20A 3.0567 . . no
C24B H114 2.8042 . . no
C24B H23A 2.0989 . . no
C25 H24C 2.9641 . . no
C26 H19 3.0627 . . no
C27 H28 2.9460 . . no
C28 H28 2.9946 . . no
C29 H24C 2.9063 . . no
C29 H24B 3.0001 . . no
C30 H20B 2.9716 . 2_657 no
C31 H302 2.9437 . . no
C33 H33 2.8256 . . no
C34 H33 2.9673 . . no
C34 H30 3.0508 . . no
C37 H29 2.8674 . . no
C37 H362 3.0255 . . no
C38 H29 2.8704 . . no
C39 H3 2.8114 . . no
C40 H3 2.7773 . . no
C42 H11E 3.0639 . . no
C101 H10E 3.0849 . . no
C101 H10D 2.3207 . . no
C102 H108 2.7284 . . no
C102 H10D 2.8506 . . no
C102 H111 2.8468 . . no
C102 H171 3.0061 . . no
C104 H114 3.0798 . . no
C105 H11E 2.8869 . . no
C106 H10D 3.0011 . . no
C108 H91 2.8508 . . no
C108 H151 2.9699 . . no
C108 H102 2.8779 . . no
C109 H31 3.0443 . . no
C110 H331 3.0261 . 2_656 no
C112 H103 2.6969 . . no
C115 H105 3.0596 . . no
H3 C40 2.7773 . . no
H3 O31 2.3156 . . no
H3 O34 1.9663 . . no
H3 C39 2.8114 . . no
H3 H34 2.5187 . . no
H3 H11 2.5142 . . no
H4 O8 2.0154 . . no
H4 H261 2.5074 . 3_555 no
H4 O33 2.8251 . 2_656 no
H4 C7 2.9710 . . no
H4 C8 2.9288 . . no
H4 O1 2.4077 . . no
H4 H34 2.4804 . 2_656 no
H5 O15 1.9013 . 4_657 no
H5 C18 2.6961 . 4_657 no
H5 O2 2.6945 . . no
H5 H182 2.5059 . 4_657 no
H5 H15 2.0756 . 4_657 no
H8 O33 2.8988 . 2_656 no
H8 O29 2.9167 . 2_656 no
H8 O49 2.0842 . 3_555 no
H9 O48 2.8806 . 2_657 no
H9 O28 2.8024 . 2_656 no
H9 O6 2.4014 . . no
H9 O13 2.0260 . . no
H9 H13 1.6571 . . no
H9 H101 2.4927 . . no
H9 C14 2.9080 . . no
H9 C13 2.8764 . . no
H10 O36 2.0072 . 3_555 no
H10 C10 2.8608 . . no
H10 H101 2.4097 . . no
H10 O36 2.0072 . 4_657 no
H10 O7 2.4614 . . no
H10A H211 2.5898 . . no
H10B H10D 2.5511 . . no
H10B H106 2.3293 . . no
H10B H10E 2.0274 . . no
H10C H11B 2.4766 . . no
H10C H11A 2.1469 . . no
H10D C102 2.8506 . . no
H10D C101 2.3207 . . no
H10D C106 3.0011 . . no
H10D H10B 2.5511 . . no
H10E H10B 2.0274 . . no
H10E C101 3.0849 . . no
H10E H11B 2.2988 . . no
H11 H3 2.5142 . . no
H11 O46 2.6731 . 4_557 no
H11 H401 2.0448 . . no
H11A H91 2.5290 . . no
H11A H10C 2.1469 . . no
H11A H331 2.4283 . 2_656 no
H11B H10E 2.2988 . . no
H11B H10C 2.4766 . . no
H11C H151 2.5794 . . no
H11D H105 1.8891 . . no
H11E C42 3.0639 . . no
H11E C105 2.8869 . . no
H11F O113 2.4421 . . no
H13 O46 2.5118 . 2_657 no
H13 H9 1.6571 . . no
H13 H131 2.2780 . . no
H13 O28 2.8356 . 2_656 no
H13 O9 2.4649 . . no
H13 O6 2.7851 . . no
H14 H18 2.5995 . . no
H14 C20 2.9869 . . no
H14 H24 2.4580 . 2_656 no
H14 H381 2.3063 . 3_545 no
H14 H161 2.4566 . . no
H14 O23 2.8321 . 2_656 no
H14 O18 2.0030 . . no
H14 C19 3.0232 . . no
H14 O11 2.4308 . . no
H15 C16 2.6248 . . no
H15 H161 2.0183 . . no
H15 H5 2.0756 . 4_647 no
H15 H35 1.5481 . 3_545 no
H15 O12 2.8466 . . no
H15 O5 2.8916 . 4_647 no
H15 C42 3.0574 . 3_545 no
H15 O35 2.3439 . 3_545 no
H18 H371 2.2910 . 3_545 no
H18 O47 1.8776 . . no
H18 O23 2.8881 . 2_656 no
H18 H14 2.5995 . . no
H19 C26 3.0627 . . no
H19 O23 2.1160 . . no
H19 O18 2.8120 . 2_656 no
H19 O16 2.4998 . . no
H20A C22 3.0567 . . no
H20A O45 1.9641 . . no
H20A O17 2.6370 . . no
H20B C24A 1.9384 . . no
H20B C30 2.9716 . 2_657 no
H20B H114 2.2328 . . no
H20B C23A 2.9442 . . no
H20B H301 2.0663 . 2_657 no
H21 H41 2.5157 . . no
H23 C38 2.6997 . 4_546 no
H23 O33 1.8889 . 4_546 no
H23 H33 2.5424 . 4_546 no
H23 H381 2.4731 . 4_546 no
H23A O11 2.4733 . . no
H23A H211 2.4247 . . no
H23B C24A 2.0989 . . no
H23B H211 2.4247 . . no
H23B O11 2.4733 . . no
H24 H14 2.4580 . 2_656 no
H24 C15 2.8609 . 2_656 no
H24 O23 2.6628 . . no
H24 H28 2.5544 . . no
H24 O14 1.8728 . 2_656 no
H24 O13 2.7173 . 2_656 no
H24B O22 2.7144 . . no
H24B H291 2.5264 . . no
H24B O114 2.9159 . . no
H24B O114 2.9159 . . no
H24B C29 3.0001 . . no
H24B O16 2.7258 . . no
H24C C25 2.9641 . . no
H24C C29 2.9063 . . no
H24C H291 2.5128 . . no
H24C C23A 2.1051 . . no
H24C H23A 2.4580 . . no
H24C O16 2.6154 . . no
H24C O22 2.5091 . . no
H24D C23A 2.1060 . . no
H24D O45 2.8525 . . no
H25 O39 2.2833 . . no
H25 O22 2.6783 . . no
H28 O13 2.6416 . 2_656 no
H28 O24 2.0695 . . no
H28 C27 2.9460 . . no
H28 C28 2.9946 . . no
H28 H24 2.5544 . . no
H28 O21 2.3796 . . no
H29 O33 1.9821 . . no
H29 C38 2.8704 . . no
H29 H33 1.2237 . . no
H29 C37 2.8674 . . no
H29 O47 2.6029 . 3_455 no
H29 O26 2.4593 . . no
H29 H341 2.3930 . . no
H30 C34 3.0508 . . no
H30 H341 2.5520 . . no
H31 O31 2.6440 . . no
H31 C109 3.0443 . . no
H31 H51 2.5024 . . no
H33 O8 2.8652 . 2_656 no
H33 C33 2.8256 . . no
H33 O26 2.4302 . . no
H33 C34 2.9673 . . no
H33 H29 1.2237 . . no
H33 O29 1.9605 . . no
H34 O33 2.6368 . . no
H34 H4 2.4804 . 2_656 no
H34 H3 2.5187 . . no
H34 O3 2.8367 . 2_656 no
H34 C3 2.9174 . 2_656 no
H34 O4 2.0241 . 2_656 no
H35 O32 2.7126 . . no
H41 O39 2.9100 . 3_555 no
H41 O5 2.7800 . . no
H41 H21 2.5157 . . no
H41 H71 2.0517 . . no
H51 H31 2.5024 . . no
H51 O31 2.4991 . . no
H62 O1 2.6982 . . no
H62 C7 3.0396 . . no
H62 O7 2.6366 . . no
H71 O39 2.6704 . 3_555 no
H71 H41 2.0517 . . no
H81 H101 2.5132 . . no
H81 O49 2.7954 . 3_555 no
H91 H111 2.5012 . . no
H91 O1 2.5606 . . no
H91 H11A 2.5290 . . no
H91 H108 2.1159 . . no
H91 C108 2.8508 . . no
H101 H9 2.4927 . . no
H101 O10 2.6433 . . no
H101 H81 2.5132 . . no
H101 H131 2.1024 . . no
H101 H10 2.4097 . . no
H102 H108 2.2310 . . no
H102 C108 2.8779 . . no
H102 H171 2.3671 . . no
H102 C11 3.0286 . . no
H102 O6 2.8373 . . no
H102 H111 2.2409 . . no
H103 C112 2.6969 . . no
H103 O113 1.8624 . . no
H105 H351 2.2401 . . no
H105 H11D 1.8891 . . no
H105 C115 3.0596 . . no
H106 H10B 2.3293 . . no
H108 H102 2.2310 . . no
H108 H91 2.1159 . . no
H108 O6 2.7969 . . no
H108 H151 2.5609 . . no
H108 C102 2.7284 . . no
H108 C9 2.9528 . . no
H111 H102 2.2409 . . no
H111 H91 2.5012 . . no
H111 C102 2.8468 . . no
H111 O1 2.4493 . . no
H114 H20B 2.2328 . . no
H114 C104 3.0798 . . no
H114 O20B 1.9567 . . no
H114 C24A 2.8042 . . no
H121 O30 2.7089 . 2_657 no
H122 C17 3.0313 . . no
H122 O12 2.7019 . . no
H122 H171 2.5577 . . no
H122 O6 2.7093 . . no
H131 O38 2.7420 . 2_657 no
H131 H101 2.1024 . . no
H131 H13 2.2780 . . no
H131 O38 2.7420 . 1_655 no
H141 O46 2.7814 . 2_657 no
H141 H161 2.5564 . . no
H151 C108 2.9699 . . no
H151 H11C 2.5794 . . no
H151 O6 2.4916 . . no
H151 H108 2.5609 . . no
H161 O15 2.6425 . . no
H161 H14 2.4566 . . no
H161 H141 2.5564 . . no
H161 H191 2.0851 . . no
H161 H35 2.2781 . 3_545 no
H161 H15 2.0183 . . no
H171 C102 3.0061 . . no
H171 H102 2.3671 . . no
H171 O6 2.5471 . . no
H171 H122 2.5577 . . no
H181 O25 2.7522 . 2_657 no
H182 O11 2.7707 . . no
H182 H5 2.5059 . 4_647 no
H182 O17 2.5750 . . no
H182 C19 2.8935 . . no
H191 H161 2.0851 . . no
H191 O41 2.8594 . 2_657 no
H201 H221 2.4740 . . no
H201 O47 2.8411 . . no
H211 H23A 2.4247 . . no
H211 O11 2.6583 . . no
H211 H10A 2.5898 . . no
H211 H23A 2.4247 . . no
H221 O45 2.6449 . . no
H221 O20A 2.5941 . . no
H221 O49 2.8727 . . no
H221 H201 2.4740 . . no
H221 H251 2.0087 . . no
H251 H221 2.0087 . . no
H261 H281 2.5874 . . no
H271 O16 2.5598 . . no
H281 O25 2.6406 . . no
H281 O44 2.8928 . . no
H281 H261 2.5874 . . no
H281 H311 2.0798 . . no
H291 O16 2.5891 . . no
H291 H24B 2.5264 . . no
H291 H24C 2.5128 . . no
H301 O20B 2.4775 . 2_657 no
H301 H20B 2.0663 . 2_657 no
H302 C31 2.9437 . . no
H302 O21 2.7109 . . no
H302 O27 2.5243 . . no
H311 H281 2.0798 . . no
H321 O37 2.8455 . 2_556 no
H321 O37 2.8455 . . no
H321 H341 2.5301 . . no
H331 O21 2.5810 . . no
H331 H351 2.5482 . . no
H341 O47 2.7950 . 3_455 no
H341 O30 2.6959 . . no
H341 H29 2.3930 . . no
H341 H30 2.5520 . . no
H341 H321 2.5301 . . no
H341 H371 2.0940 . . no
H351 H105 2.2401 . . no
H351 H331 2.5482 . . no
H351 O21 2.5089 . . no
H361 O113 2.1507 . 2_657 no
H362 O32 2.6802 . . no
H362 C37 3.0255 . . no
H362 O26 2.6830 . . no
H371 H341 2.0940 . . no
H381 H401 2.4804 . . no
H391 O26 2.5347 . . no
H401 H11 2.0448 . . no
H401 H381 2.4804 . . no
H401 O35 2.5549 . . no
H411 O26 2.5317 . . no
H422 O31 2.7831 . . no
H422 C1 3.0109 . . no
H422 O2 2.6393 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O31 0.8406 2.3156 2.757(5) 113.18 . yes
O3 H3 O34 0.8406 1.9663 2.781(6) 163.14 . yes
O4 H4 O1 0.8387 2.4077 2.814(6) 110.52 . yes
O4 H4 O8 0.8387 2.0154 2.829(6) 163.32 . yes
O5 H5 O15 0.8398 1.9013 2.731(7) 169.25 4_657 yes
O8 H8 O49 0.8389 2.0842 2.88(3) 158.99 3_555 yes
O9 H9 O6 0.8390 2.4014 2.823(6) 111.88 . yes
O9 H9 O13 0.8390 2.0260 2.845(6) 164.98 . yes
O10 H10 O7 0.8423 2.4614 2.859(7) 109.81 . yes
O10 H10 O36 0.8423 2.0072 2.798(11) 156.16 3_555 yes
O10 H10 O36 0.8423 2.0072 2.798(11) 156.16 4_657 yes
O13 H13 O9 0.8414 2.4649 2.845(6) 108.39 . yes
O14 H14 O11 0.8407 2.4308 2.838(8) 110.57 . yes
O14 H14 O18 0.8407 2.0030 2.839(7) 172.61 . yes
O15 H15 O35 0.8413 2.3439 2.886(7) 122.67 3_545 yes
O18 H18 O47 0.8411 1.8776 2.691(10) 162.20 . yes
O19 H19 O16 0.8401 2.4998 2.815(7) 103.35 . yes
O19 H19 O23 0.8401 2.1160 2.828(8) 142.40 . yes
O20A H20A O45 0.8406 1.9641 2.56(3) 127.50 . yes
O23 H23 O33 0.8410 1.8889 2.727(6) 174.47 4_546 yes
O24 H24 O14 0.8397 1.8728 2.711(7) 175.88 2_656 yes
O25 H25 O39 0.8395 2.2833 3.046(12) 151.28 . yes
O28 H28 O21 0.8397 2.3796 2.805(7) 112.02 . yes
O28 H28 O24 0.8397 2.0695 2.886(6) 163.95 . yes
O29 H29 O26 0.8410 2.4593 2.851(6) 109.39 . yes
O29 H29 O33 0.8410 1.9821 2.762(6) 153.86 . yes
O30 H30 O41 0.8400 2.0181 2.62(2) 127.83 4_557 yes
O33 H33 O26 0.8410 2.4302 2.834(6) 110.34 . yes
O33 H33 O29 0.8410 1.9605 2.762(6) 158.98 . yes
O34 H34 O4 0.8411 2.0241 2.814(6) 156.10 2_656 yes
O35 H35 O15 0.8384 2.1726 2.886(7) 142.94 3_455 yes
C103 H103 O113 0.9498 1.8624 2.2941 104.61 . yes
C18 H182 O17 0.9896 2.5750 3.456(9) 148.32 . yes
C26 H261 O4 1.0015 2.3665 3.338(8) 163.13 3_445 yes
C30 H302 O27 0.9901 2.5243 3.388(11) 145.65 . yes
C36 H361 O113 0.9903 2.1507 3.0596 151.82 2_657 yes
C37 H371 O18 1.0010 2.5751 3.383(9) 137.70 3_455 yes
C38 H381 O14 0.9989 2.4171 3.398(6) 166.90 3_455 yes
C40 H401 O35 1.0013 2.5549 2.937(7) 102.39 . yes
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
_geom_torsion_publ_flag
C7 O1 C4 C3 127.3(5) . . . . no
C7 O1 C4 C5 -112.8(5) . . . . no
C4 O1 C7 O7 111.7(5) . . . . no
C4 O1 C7 C8 -128.0(5) . . . . no
C5 O2 C1 O31 61.1(6) . . . . no
C5 O2 C1 C2 -57.9(5) . . . . no
C1 O2 C5 C4 60.1(6) . . . . no
C1 O2 C5 C6 -175.8(5) . . . . no
C13 O6 C10 C9 125.6(5) . . . . no
C13 O6 C10 C11 -115.8(6) . . . . no
C10 O6 C13 O12 109.7(6) . . . . no
C10 O6 C13 C14 -130.1(6) . . . . no
C11 O7 C7 O1 58.0(6) . . . . no
C11 O7 C7 C8 -61.8(6) . . . . no
C7 O7 C11 C10 61.4(6) . . . . no
C7 O7 C11 C12 -174.8(6) . . . . no
C19 O11 C16 C15 133.6(5) . . . . no
C19 O11 C16 C17 -104.7(6) . . . . no
C16 O11 C19 O17 113.9(6) . . . . no
C16 O11 C19 C20 -124.1(6) . . . . no
C17 O12 C13 O6 58.7(6) . . . . no
C17 O12 C13 C14 -59.4(7) . . . . no
C13 O12 C17 C16 54.0(6) . . . . no
C13 O12 C17 C18 177.8(5) . . . . no
C25 O16 C22 C21 126.9(6) . . . . no
C25 O16 C22 C23A -114.9(6) . . . . no
C22 O16 C25 O22 107.8(5) . . . . no
C22 O16 C25 C26 -130.7(5) . . . . no
C23A O17 C19 O11 62.9(8) . . . . no
C23A O17 C19 C20 -57.9(8) . . . . no
C19 O17 C23A C22 62.3(8) . . . . no
C19 O17 C23A C24A -176.9(7) . . . . no
C31 O21 C28 C27 128.8(6) . . . . no
C31 O21 C28 C29 -110.6(7) . . . . no
C28 O21 C31 O27 107.8(6) . . . . no
C28 O21 C31 C32 -129.6(6) . . . . no
C29 O22 C25 O16 60.4(7) . . . . no
C29 O22 C25 C26 -59.5(7) . . . . no
C25 O22 C29 C28 55.3(8) . . . . no
C25 O22 C29 C30 178.1(6) . . . . no
C37 O26 C34 C33 123.3(5) . . . . no
C37 O26 C34 C35 -117.6(6) . . . . no
C34 O26 C37 O32 113.4(6) . . . . no
C34 O26 C37 C38 -124.7(6) . . . . no
C35 O27 C31 O21 60.8(8) . . . . no
C35 O27 C31 C32 -58.9(8) . . . . no
C31 O27 C35 C34 57.7(8) . . . . no
C31 O27 C35 C36 -178.3(7) . . . . no
C40 O31 C1 O2 116.1(5) . . . . no
C40 O31 C1 C2 -122.5(5) . . . . no
C1 O31 C40 C39 130.6(4) . . . . no
C1 O31 C40 C41 -108.5(5) . . . . no
C41 O32 C37 O26 61.4(6) . . . . no
C41 O32 C37 C38 -58.2(6) . . . . no
C37 O32 C41 C40 54.7(5) . . . . no
C37 O32 C41 C42 178.2(4) . . . . no
H114 O114 C112 C111 130.34 . . . . no
H114 O114 C112 O113 -7.98 . . . . no
O31 C1 C2 C3 -67.1(6) . . . . no
O2 C1 C2 C3 53.9(6) . . . . no
O2 C1 C2 O3 178.2(4) . . . . no
O31 C1 C2 O3 57.3(5) . . . . no
O3 C2 C3 C4 -177.8(4) . . . . no
O3 C2 C3 O4 60.2(6) . . . . no
C1 C2 C3 O4 -175.7(5) . . . . no
C1 C2 C3 C4 -53.6(6) . . . . no
O4 C3 C4 O1 -62.4(5) . . . . no
C2 C3 C4 O1 176.1(4) . . . . no
O4 C3 C4 C5 177.9(4) . . . . no
C2 C3 C4 C5 56.4(5) . . . . no
O1 C4 C5 C6 64.3(6) . . . . no
C3 C4 C5 C6 -177.8(5) . . . . no
O1 C4 C5 O2 -177.0(4) . . . . no
C3 C4 C5 O2 -59.0(5) . . . . no
O2 C5 C6 O5 -57.3(8) . . . . no
C4 C5 C6 O5 63.0(8) . . . . no
O7 C7 C8 O8 -179.2(4) . . . . no
O7 C7 C8 C9 58.4(6) . . . . no
O1 C7 C8 C9 -62.7(5) . . . . no
O1 C7 C8 O8 59.7(5) . . . . no
C7 C8 C9 C10 -57.2(6) . . . . no
O8 C8 C9 O9 62.1(6) . . . . no
O8 C8 C9 C10 -178.3(5) . . . . no
C7 C8 C9 O9 -176.8(5) . . . . no
C8 C9 C10 O6 175.0(5) . . . . no
C8 C9 C10 C11 58.0(6) . . . . no
O9 C9 C10 O6 -65.3(6) . . . . no
O9 C9 C10 C11 177.8(5) . . . . no
C9 C10 C11 O7 -58.9(6) . . . . no
C9 C10 C11 C12 -177.7(6) . . . . no
O6 C10 C11 O7 -175.9(5) . . . . no
O6 C10 C11 C12 65.3(7) . . . . no
O7 C11 C12 O10 -65.6(7) . . . . no
C10 C11 C12 O10 54.3(8) . . . . no
O6 C13 C14 C15 -60.5(6) . . . . no
O12 C13 C14 O13 -177.4(6) . . . . no
O6 C13 C14 O13 61.5(8) . . . . no
O12 C13 C14 C15 60.5(7) . . . . no
O13 C14 C15 O14 60.3(6) . . . . no
C13 C14 C15 C16 -56.0(6) . . . . no
O13 C14 C15 C16 -178.5(4) . . . . no
C13 C14 C15 O14 -177.2(4) . . . . no
C14 C15 C16 C17 51.1(7) . . . . no
O14 C15 C16 C17 172.8(6) . . . . no
O14 C15 C16 O11 -67.1(6) . . . . no
C14 C15 C16 O11 171.1(4) . . . . no
C15 C16 C17 O12 -49.3(7) . . . . no
O11 C16 C17 O12 -166.7(4) . . . . no
C15 C16 C17 C18 -169.0(6) . . . . no
O11 C16 C17 C18 73.6(7) . . . . no
O12 C17 C18 O15 -58.2(6) . . . . no
C16 C17 C18 O15 64.4(8) . . . . no
O11 C19 C20 C21 -67.9(8) . . . . no
O11 C19 C20 O18 54.7(8) . . . . no
O17 C19 C20 O18 175.7(5) . . . . no
O17 C19 C20 C21 53.0(8) . . . . no
C19 C20 C21 C22 -55.4(7) . . . . no
O18 C20 C21 C22 -176.7(5) . . . . no
C19 C20 C21 O19 -175.5(6) . . . . no
O18 C20 C21 O19 63.2(7) . . . . no
C20 C21 C22 O16 179.4(5) . . . . no
O19 C21 C22 O16 -60.9(6) . . . . no
O19 C21 C22 C23A 179.2(6) . . . . no
C20 C21 C22 C23A 59.5(7) . . . . no
C21 C22 C23A O17 -62.4(8) . . . . no
C21 C22 C23A C24A 179.3(7) . . . . no
O16 C22 C23A O17 178.5(6) . . . . no
O16 C22 C23A C24A 60.3(9) . . . . no
O17 C23A C24A O20A -68.9(15) . . . . no
C22 C23A C24A O20A 49.8(15) . . . . no
O22 C25 C26 O23 -179.4(5) . . . . no
O16 C25 C26 O23 58.6(5) . . . . no
O16 C25 C26 C27 -64.3(7) . . . . no
O22 C25 C26 C27 57.8(7) . . . . no
O23 C26 C27 O24 63.8(8) . . . . no
C25 C26 C27 C28 -55.5(8) . . . . no
O23 C26 C27 C28 -177.7(6) . . . . no
C25 C26 C27 O24 -174.1(6) . . . . no
C26 C27 C28 C29 52.6(8) . . . . no
O24 C27 C28 O21 -67.0(6) . . . . no
C26 C27 C28 O21 171.1(6) . . . . no
O24 C27 C28 C29 174.5(5) . . . . no
O21 C28 C29 C30 72.9(8) . . . . no
C27 C28 C29 C30 -169.2(6) . . . . no
O21 C28 C29 O22 -169.1(6) . . . . no
C27 C28 C29 O22 -51.2(7) . . . . no
C28 C29 C30 O25 64.1(9) . . . . no
O22 C29 C30 O25 -56.6(9) . . . . no
O27 C31 C32 O28 -179.1(6) . . . . no
O21 C31 C32 O28 58.7(8) . . . . no
O27 C31 C32 C33 56.5(8) . . . . no
O21 C31 C32 C33 -65.7(6) . . . . no
C31 C32 C33 C34 -55.2(7) . . . . no
O28 C32 C33 C34 179.6(5) . . . . no
O28 C32 C33 O29 59.6(6) . . . . no
C31 C32 C33 O29 -175.1(5) . . . . no
O29 C33 C34 O26 -67.4(7) . . . . no
C32 C33 C34 C35 55.4(8) . . . . no
C32 C33 C34 O26 173.7(5) . . . . no
O29 C33 C34 C35 174.3(6) . . . . no
O26 C34 C35 O27 -172.7(6) . . . . no
O26 C34 C35 C36 67.9(10) . . . . no
C33 C34 C35 C36 -174.6(9) . . . . no
C33 C34 C35 O27 -55.2(9) . . . . no
O27 C35 C36 O30 -50.3(10) . . . . no
C34 C35 C36 O30 71.5(12) . . . . no
O26 C37 C38 O33 62.1(6) . . . . no
O32 C37 C38 O33 -176.5(4) . . . . no
O26 C37 C38 C39 -62.5(6) . . . . no
O32 C37 C38 C39 58.9(6) . . . . no
C37 C38 C39 C40 -56.5(5) . . . . no
O33 C38 C39 C40 178.6(4) . . . . no
O33 C38 C39 O34 59.3(5) . . . . no
C37 C38 C39 O34 -175.8(4) . . . . no
C38 C39 C40 C41 53.9(5) . . . . no
C38 C39 C40 O31 173.0(4) . . . . no
O34 C39 C40 O31 -66.8(5) . . . . no
O34 C39 C40 C41 174.2(4) . . . . no
O31 C40 C41 O32 -171.9(4) . . . . no
C39 C40 C41 C42 -171.8(5) . . . . no
O31 C40 C41 C42 69.1(6) . . . . no
C39 C40 C41 O32 -52.8(6) . . . . no
O32 C41 C42 O35 -68.7(6) . . . . no
C40 C41 C42 O35 53.5(7) . . . . no
C106 C101 C102 H102 179.94 . . . . no
C107 C101 C102 H102 4.65 . . . . no
C102 C101 C106 H106 -179.91 . . . . no
C107 C101 C106 H106 -4.57 . . . . no
C102 C101 C107 H10A 73.14 . . . . no
C102 C101 C107 H10B -171.53 . . . . no
C106 C101 C107 H10A -102.18 . . . . no
C106 C101 C107 H10B 13.15 . . . . no
C101 C102 C103 H103 -179.93 . . . . no
H102 C102 C103 C104 -179.94 . . . . no
H102 C102 C103 H103 0.13 . . . . no
H103 C103 C104 C105 179.94 . . . . no
H103 C103 C104 C111 2.25 . . . . no
C103 C104 C105 H105 -179.93 . . . . no
C111 C104 C105 H105 -1.99 . . . . no
C103 C104 C111 H11D -162.14 . . . . no
C105 C104 C111 H11D 20.05 . . . . no
C104 C105 C106 H106 179.93 . . . . no
H105 C105 C106 C101 179.92 . . . . no
H105 C105 C106 H106 -0.17 . . . . no
C101 C107 C108 H108 44.40 . . . . no
H10A C107 C108 C109 172.89 . . . . no
H10A C107 C108 C110 60.62 . . . . no
H10A C107 C108 H108 -77.17 . . . . no
H10B C107 C108 C109 56.71 . . . . no
H10B C107 C108 C110 -55.56 . . . . no
H10B C107 C108 H108 166.65 . . . . no
C107 C108 C109 H10C 179.25 . . . . no
C107 C108 C109 H10D 59.09 . . . . no
C107 C108 C109 H10E -60.95 . . . . no
C110 C108 C109 H10C -45.17 . . . . no
C110 C108 C109 H10D -165.33 . . . . no
C110 C108 C109 H10E 74.63 . . . . no
H108 C108 C109 H10C 69.02 . . . . no
H108 C108 C109 H10D -51.14 . . . . no
H108 C108 C109 H10E -171.18 . . . . no
C107 C108 C110 H11A 173.99 . . . . no
C107 C108 C110 H11B 54.25 . . . . no
C107 C108 C110 H11C -66.41 . . . . no
C109 C108 C110 H11A 65.47 . . . . no
C109 C108 C110 H11B -54.28 . . . . no
C109 C108 C110 H11C -174.94 . . . . no
H108 C108 C110 H11A -48.29 . . . . no
H108 C108 C110 H11B -168.04 . . . . no
H108 C108 C110 H11C 71.30 . . . . no
H11D C111 C112 O113 175.26 . . . . no
H11D C111 C112 O114 19.20 . . . . no
C104 C111 C115 H11E 13.56 . . . . no
C104 C111 C115 H11F -106.13 . . . . no
C104 C111 C115 H11G 134.35 . . . . no
C112 C111 C115 H11E 162.78 . . . . no
C112 C111 C115 H11F 43.08 . . . . no
C112 C111 C115 H11G -76.44 . . . . no
H11D C111 C115 H11E -90.71 . . . . no
H11D C111 C115 H11F 149.59 . . . . no
H11D C111 C115 H11G 30.08 . . . . no
