#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/34/1513479.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_1513479
loop_
_publ_author_name
'Nagamoto, Yuuki'
'Yamaoka, Yousuke'
'Fujimura, Shun'
'Takemoto, Yoshiji'
'Takasu, Kiyosei'
_publ_section_title
;
 Synthesis of Functionalized Polycyclic Aromatic Compounds via a Formal [2
 + 2]-Cycloaddition.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              1008
_journal_page_last               1011
_journal_paper_doi               10.1021/ol403757e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C31 H34 O3'
_chemical_formula_sum            'C31 H34 O3'
_chemical_formula_weight         454.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                107.112(11)
_cell_angle_beta                 97.167(12)
_cell_angle_gamma                94.954(11)
_cell_formula_units_Z            2
_cell_length_a                   9.904(5)
_cell_length_b                   10.686(5)
_cell_length_c                   12.143(6)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.05
_cell_volume                     1208.3(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11449
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.800
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.956
_refine_ls_extinction_coef       105(89)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5354
_refine_ls_R_factor_gt           0.1151
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0114Fo² + 1.0000σ(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                2733
_reflns_number_total             5354
_reflns_threshold_expression     F>2.0σ(F)
_cod_data_source_file            ol403757e_si_004.cif
_cod_data_source_block           nagamoto1022
_cod_original_cell_volume        1208.4(10)
_cod_database_code               1513479
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.1075(3) 0.1693(3) 0.4340(3) 0.0259(8) Uani 1.0 2 d .
O2 O 0.1343(3) -0.0564(3) 0.7298(3) 0.0264(8) Uani 1.0 2 d .
O3 O 0.2252(4) -0.0083(3) 0.5411(3) 0.0314(9) Uani 1.0 2 d .
C1 C 0.3076(9) -0.2139(6) 0.5138(6) 0.066(3) Uani 1.0 2 d .
C2 C 0.1260(4) 0.5099(4) 0.5742(4) 0.0200(10) Uani 1.0 2 d .
C3 C 0.0857(4) 0.4027(4) 0.4733(4) 0.0220(10) Uani 1.0 2 d .
C4 C 0.3397(4) 0.4210(4) 0.6299(4) 0.0229(10) Uani 1.0 2 d .
C5 C 0.2544(4) 0.5185(4) 0.6570(4) 0.0223(10) Uani 1.0 2 d .
C6 C -0.0141(5) 0.1138(4) 0.9645(4) 0.0221(10) Uani 1.0 2 d .
C7 C 0.0904(4) -0.0826(4) 0.9571(4) 0.0250(11) Uani 1.0 2 d .
C8 C 0.1736(4) 0.2922(4) 0.4354(4) 0.0236(11) Uani 1.0 2 d .
C9 C 0.0806(4) 0.0283(4) 0.9214(4) 0.0229(10) Uani 1.0 2 d .
C10 C -0.0365(4) 0.3946(4) 0.4017(4) 0.0227(10) Uani 1.0 2 d .
C11 C 0.4510(5) 0.4195(5) 0.7133(4) 0.0282(11) Uani 1.0 2 d .
C12 C -0.0348(5) 0.2289(5) 0.9217(5) 0.0333(13) Uani 1.0 2 d .
C13 C 0.3194(4) 0.3248(4) 0.5084(4) 0.0239(11) Uani 1.0 2 d .
C14 C 0.2896(5) 0.6200(4) 0.7631(4) 0.0281(11) Uani 1.0 2 d .
C15 C 0.4819(5) 0.5193(5) 0.8188(4) 0.0311(12) Uani 1.0 2 d .
C16 C 0.0537(5) 0.2631(5) 0.8519(5) 0.0339(13) Uani 1.0 2 d .
C17 C 0.3678(5) 0.3766(4) 0.4115(4) 0.0277(11) Uani 1.0 2 d .
C18 C 0.1711(5) 0.0514(5) 0.8367(4) 0.0281(11) Uani 1.0 2 d .
C19 C 0.2374(5) 0.2965(4) 0.3255(4) 0.0261(11) Uani 1.0 2 d .
C20 C 0.1750(5) 0.1903(5) 0.8269(4) 0.0323(12) Uani 1.0 2 d .
C21 C 0.4016(5) 0.6207(5) 0.8435(5) 0.0363(13) Uani 1.0 2 d .
C22 C 0.2663(5) 0.1663(5) 0.2456(4) 0.0319(12) Uani 1.0 2 d .
C23 C 0.3252(5) 0.0837(5) 0.8944(5) 0.0311(12) Uani 1.0 2 d .
C24 C 0.3025(5) 0.2299(5) 0.9232(5) 0.0359(13) Uani 1.0 2 d .
C25 C 0.0317(6) 0.3682(6) 0.8083(6) 0.0493(18) Uani 1.0 2 d .
C26 C 0.4265(5) 0.0412(6) 0.8128(5) 0.0445(15) Uani 1.0 2 d .
C27 C 0.2316(7) -0.1320(5) 0.4579(5) 0.0448(15) Uani 1.0 2 d .
C28 C 0.2744(9) -0.1228(7) 0.3500(6) 0.069(3) Uani 1.0 2 d .
C29 C -0.1403(6) 0.3024(6) 0.9507(6) 0.0494(18) Uani 1.0 2 d .
C30 C -0.1583(8) 0.4116(6) 0.9131(7) 0.061(2) Uani 1.0 2 d .
C31 C -0.0770(8) 0.4401(7) 0.8395(7) 0.069(3) Uani 1.0 2 d .
H1 H 0.5056 0.3519 0.6968 0.0343 Uiso 1.0 2 calc R
H2 H 0.2339 0.6866 0.7809 0.0329 Uiso 1.0 2 calc R
H3 H 0.5561 0.5176 0.8732 0.0352 Uiso 1.0 2 calc R
H4 H 0.4240 0.6901 0.9128 0.0388 Uiso 1.0 2 calc R
H5 H 0.0884 0.3894 0.7591 0.0667 Uiso 1.0 2 calc R
H6 H -0.2001 0.2788 0.9966 0.0702 Uiso 1.0 2 calc R
H7 H -0.2268 0.4632 0.9364 0.0822 Uiso 1.0 2 calc R
H8 H -0.0925 0.5097 0.8103 0.0969 Uiso 1.0 2 calc R
H9 H 0.0488 0.1412 0.3756 0.0297 Uiso 1.0 2 calc R
H10 H 0.1815 -0.0596 0.6697 0.0311 Uiso 1.0 2 calc R
H11 H 0.1505 0.0037 0.4924 0.0398 Uiso 1.0 2 calc R
H12 H 0.1804 0.1161 0.2039 0.0373 Uiso 1.0 2 calc R
H13 H 0.3230 0.1814 0.1909 0.0373 Uiso 1.0 2 calc R
H14 H 0.3119 0.1181 0.2911 0.0373 Uiso 1.0 2 calc R
H15 H 0.5170 0.0806 0.8526 0.0519 Uiso 1.0 2 calc R
H16 H 0.4228 -0.0532 0.7879 0.0519 Uiso 1.0 2 calc R
H17 H 0.4050 0.0708 0.7461 0.0521 Uiso 1.0 2 calc R
H18 H 0.2644 -0.2517 0.5560 0.0932 Uiso 1.0 2 calc R
H19 H 0.3883 -0.1623 0.5643 0.0934 Uiso 1.0 2 calc R
H20 H 0.3341 -0.2841 0.4537 0.0934 Uiso 1.0 2 calc R
H21 H 0.1369 -0.1761 0.4356 0.0539 Uiso 1.0 2 calc R
H22 H 0.2792 -0.2095 0.2990 0.0892 Uiso 1.0 2 calc R
H23 H 0.2106 -0.0801 0.3120 0.0893 Uiso 1.0 2 calc R
H24 H 0.3721 0.4714 0.4274 0.0325 Uiso 1.0 2 calc R
H25 H 0.4534 0.3485 0.3885 0.0326 Uiso 1.0 2 calc R
H26 H 0.3764 0.2858 0.9087 0.0424 Uiso 1.0 2 calc R
H27 H 0.2817 0.2696 1.0009 0.0423 Uiso 1.0 2 calc R
H28 H 0.3577 0.2434 0.5090 0.0277 Uiso 1.0 2 calc R
H29 H 0.1903 0.3492 0.2828 0.0304 Uiso 1.0 2 calc R
H30 H 0.2007 0.1928 0.7521 0.0404 Uiso 1.0 2 calc R
H31 H 0.3417 0.0549 0.9639 0.0371 Uiso 1.0 2 calc R
H32 H 0.3635 -0.0718 0.3686 0.0893 Uiso 1.0 2 calc R
H33 H 0.1520 -0.1393 0.9266 0.0305 Uiso 1.0 2 calc R
H34 H -0.0608 0.3223 0.3347 0.0268 Uiso 1.0 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 C2 C5 121.7(4) yes . .
C3 C2 C10 116.8(4) yes . 2_566
C5 C2 C10 121.3(4) yes . 2_566
C2 C3 C8 122.6(4) yes . .
C2 C3 C10 120.3(4) yes . .
C8 C3 C10 117.1(4) yes . .
C5 C4 C11 119.5(4) yes . .
C5 C4 C13 119.8(4) yes . .
C11 C4 C13 120.5(4) yes . .
C2 C5 C4 119.3(4) yes . .
C2 C5 C14 122.1(4) yes . .
C4 C5 C14 118.6(4) yes . .
C7 C6 C9 117.2(4) yes 2_557 .
C7 C6 C12 122.2(4) yes 2_557 .
C9 C6 C12 120.5(5) yes . .
C6 C7 C9 123.9(4) yes 2_557 .
O1 C8 C3 111.9(4) yes . .
O1 C8 C13 111.9(4) yes . .
O1 C8 C19 117.1(3) yes . .
C3 C8 C13 112.4(3) yes . .
C3 C8 C19 112.1(4) yes . .
C13 C8 C19 89.7(4) yes . .
C6 C9 C7 118.9(5) yes . .
C6 C9 C18 122.7(5) yes . .
C7 C9 C18 118.4(4) yes . .
C2 C10 C3 122.9(4) yes 2_566 .
C4 C11 C15 120.6(4) yes . .
C6 C12 C16 119.6(5) yes . .
C6 C12 C29 121.0(6) yes . .
C16 C12 C29 119.5(6) yes . .
C4 C13 C8 118.5(4) yes . .
C4 C13 C17 117.2(4) yes . .
C8 C13 C17 87.4(4) yes . .
C5 C14 C21 121.6(4) yes . .
C11 C15 C21 119.9(5) yes . .
C12 C16 C20 120.1(5) yes . .
C12 C16 C25 119.7(5) yes . .
C20 C16 C25 120.2(6) yes . .
C13 C17 C19 89.5(4) yes . .
O2 C18 C9 107.9(4) yes . .
O2 C18 C20 116.8(4) yes . .
O2 C18 C23 117.9(4) yes . .
C9 C18 C20 112.8(4) yes . .
C9 C18 C23 111.1(4) yes . .
C20 C18 C23 89.6(4) yes . .
C8 C19 C17 86.8(3) yes . .
C8 C19 C22 117.1(4) yes . .
C17 C19 C22 112.5(4) yes . .
C16 C20 C18 118.7(5) yes . .
C16 C20 C24 116.9(4) yes . .
C18 C20 C24 87.4(4) yes . .
C14 C21 C15 119.5(4) yes . .
C18 C23 C24 86.1(4) yes . .
C18 C23 C26 115.4(4) yes . .
C24 C23 C26 115.5(5) yes . .
C20 C24 C23 89.5(4) yes . .
C16 C25 C31 118.9(7) yes . .
O3 C27 C1 109.8(5) yes . .
O3 C27 C28 114.4(5) yes . .
C1 C27 C28 115.1(7) yes . .
C12 C29 C30 121.2(7) yes . .
C29 C30 C31 119.2(7) yes . .
C25 C31 C30 121.3(8) yes . .
C8 O1 H9 108.669 no . .
C18 O2 H10 119.510 no . .
C27 O3 H11 89.286 no . .
C27 C1 H18 116.874 no . .
C27 C1 H19 110.095 no . .
C27 C1 H20 108.110 no . .
H18 C1 H19 106.049 no . .
H18 C1 H20 106.052 no . .
H19 C1 H20 109.446 no . .
C6 C7 H33 118.147 no 2_557 .
C9 C7 H33 117.992 no . .
C2 C10 H34 118.533 no 2_566 .
C3 C10 H34 118.615 no . .
C4 C11 H1 119.701 no . .
C15 C11 H1 119.661 no . .
C4 C13 H28 110.639 no . .
C8 C13 H28 110.420 no . .
C17 C13 H28 110.737 no . .
C5 C14 H2 118.899 no . .
C21 C14 H2 119.428 no . .
C11 C15 H3 119.931 no . .
C21 C15 H3 120.144 no . .
C13 C17 H24 114.534 no . .
C13 C17 H25 114.505 no . .
C19 C17 H24 113.776 no . .
C19 C17 H25 113.932 no . .
H24 C17 H25 109.494 no . .
C8 C19 H29 112.579 no . .
C17 C19 H29 112.611 no . .
C22 C19 H29 112.705 no . .
C16 C20 H30 110.504 no . .
C18 C20 H30 110.834 no . .
C24 C20 H30 110.600 no . .
C14 C21 H4 120.049 no . .
C15 C21 H4 120.426 no . .
C19 C22 H12 108.339 no . .
C19 C22 H13 110.478 no . .
C19 C22 H14 109.681 no . .
H12 C22 H13 109.445 no . .
H12 C22 H14 109.439 no . .
H13 C22 H14 109.438 no . .
C18 C23 H31 111.936 no . .
C24 C23 H31 112.999 no . .
C26 C23 H31 112.476 no . .
C20 C24 H26 114.306 no . .
C20 C24 H27 113.689 no . .
C23 C24 H26 113.726 no . .
C23 C24 H27 115.057 no . .
H26 C24 H27 109.494 no . .
C16 C25 H5 120.050 no . .
C31 C25 H5 121.005 no . .
C23 C26 H15 108.892 no . .
C23 C26 H16 110.594 no . .
C23 C26 H17 109.002 no . .
H15 C26 H16 109.442 no . .
H15 C26 H17 109.443 no . .
H16 C26 H17 109.449 no . .
O3 C27 H21 105.457 no . .
C1 C27 H21 105.746 no . .
C28 C27 H21 105.375 no . .
C27 C28 H22 109.966 no . .
C27 C28 H23 110.115 no . .
C27 C28 H32 108.402 no . .
H22 C28 H23 109.446 no . .
H22 C28 H32 109.447 no . .
H23 C28 H32 109.446 no . .
C12 C29 H6 119.377 no . .
C30 C29 H6 119.423 no . .
C29 C30 H7 120.546 no . .
C31 C30 H7 120.276 no . .
C25 C31 H8 119.240 no . .
C30 C31 H8 119.459 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C8 1.410(5) yes .
O2 C18 1.440(5) yes .
O3 C27 1.421(6) yes .
C1 C27 1.459(10) yes .
C2 C3 1.395(5) yes .
C2 C5 1.498(6) yes .
C2 C10 1.399(6) yes 2_566
C3 C8 1.524(6) yes .
C3 C10 1.380(6) yes .
C4 C5 1.388(6) yes .
C4 C11 1.406(6) yes .
C4 C13 1.506(6) yes .
C5 C14 1.399(6) yes .
C6 C7 1.383(7) yes 2_557
C6 C9 1.407(6) yes .
C6 C12 1.489(7) yes .
C7 C9 1.382(7) yes .
C8 C13 1.551(6) yes .
C8 C19 1.556(7) yes .
C9 C18 1.504(7) yes .
C11 C15 1.383(6) yes .
C12 C16 1.391(8) yes .
C12 C29 1.379(8) yes .
C13 C17 1.549(7) yes .
C14 C21 1.381(7) yes .
C15 C21 1.383(7) yes .
C16 C20 1.502(7) yes .
C16 C25 1.397(9) yes .
C17 C19 1.561(6) yes .
C18 C20 1.522(8) yes .
C18 C23 1.562(6) yes .
C19 C22 1.518(6) yes .
C20 C24 1.545(6) yes .
C23 C24 1.541(8) yes .
C23 C26 1.501(8) yes .
C25 C31 1.402(10) yes .
C27 C28 1.453(10) yes .
C29 C30 1.389(11) yes .
C30 C31 1.355(12) yes .
O1 H9 0.820 no .
O2 H10 0.908 no .
O3 H11 0.930 no .
C1 H18 0.870 no .
C1 H19 0.960 no .
C1 H20 0.960 no .
C7 H33 0.930 no .
C10 H34 0.930 no .
C11 H1 0.930 no .
C13 H28 0.980 no .
C14 H2 0.930 no .
C15 H3 0.930 no .
C17 H24 0.970 no .
C17 H25 0.970 no .
C19 H29 0.980 no .
C20 H30 0.980 no .
C21 H4 0.930 no .
C22 H12 0.960 no .
C22 H13 0.960 no .
C22 H14 0.960 no .
C23 H31 0.980 no .
C24 H26 0.970 no .
C24 H27 0.970 no .
C25 H5 0.930 no .
C26 H15 0.960 no .
C26 H16 0.960 no .
C26 H17 0.960 no .
C27 H21 0.980 no .
C28 H22 0.960 no .
C28 H23 0.960 no .
C28 H32 0.960 no .
C29 H6 0.930 no .
C30 H7 0.930 no .
C31 H8 0.930 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 C2 3.513(5) no .
O1 C4 3.461(5) no .
O1 C10 2.999(6) no .
O1 C17 3.342(6) no .
O1 C22 2.928(7) no .
O2 C6 3.471(6) no .
O2 C7 2.936(6) no .
O2 C16 3.504(6) no .
O2 C24 3.401(5) no .
O2 C26 2.935(6) no .
C2 C2 2.843(6) no 2_566
C2 C13 2.886(6) no .
C2 C17 3.432(7) no .
C2 C19 3.571(6) no .
C3 C3 2.779(6) no 2_566
C3 C4 2.912(6) no .
C3 C17 2.996(7) no .
C4 C19 3.521(6) no .
C4 C21 2.789(6) no .
C5 C8 3.005(5) no .
C5 C15 2.796(6) no .
C5 C17 3.304(7) no .
C6 C6 2.834(7) no 2_557
C6 C20 2.879(7) no .
C6 C23 3.586(7) no .
C6 C24 3.422(7) no .
C7 C7 2.708(6) no 2_557
C7 C23 3.110(7) no .
C7 C29 2.938(9) no 2_557
C9 C9 2.799(7) no 2_557
C9 C16 2.896(8) no .
C9 C24 2.935(7) no .
C10 C10 2.724(5) no 2_566
C10 C14 2.968(6) no 2_566
C10 C19 3.140(7) no .
C11 C14 2.753(7) no .
C11 C17 3.537(7) no .
C12 C18 2.977(7) no .
C12 C24 3.337(7) no .
C12 C31 2.765(10) no .
C13 C22 3.095(6) no .
C16 C23 3.508(8) no .
C16 C30 2.783(9) no .
C20 C26 3.066(8) no .
C24 C25 3.505(9) no .
C25 C29 2.762(10) no .
O1 O2 2.836(4) no 2_556
O1 O3 2.848(5) no .
O1 C28 3.599(9) no .
O2 O1 2.836(4) no 2_556
O2 O3 2.729(5) no .
O2 C1 3.419(9) no .
O2 C10 3.488(5) no 2_556
O2 C27 3.441(7) no .
O3 O1 2.848(5) no .
O3 O2 2.729(5) no .
O3 C18 3.574(6) no .
O3 C26 3.505(7) no .
C1 O2 3.419(9) no .
C1 C10 3.599(10) no 2_556
C5 C25 3.600(9) no .
C10 O2 3.488(5) no 2_556
C10 C1 3.599(10) no 2_556
C11 C17 3.495(7) no 2_666
C17 C11 3.495(7) no 2_666
C17 C17 3.536(6) no 2_666
C18 O3 3.574(6) no .
C25 C5 3.600(9) no .
C25 C30 3.508(9) no 2_567
C26 O3 3.505(7) no .
C27 O2 3.441(7) no .
C28 O1 3.599(9) no .
C29 C31 3.490(8) no 2_567
C30 C25 3.508(9) no 2_567
C30 C30 3.583(9) no 2_567
C30 C31 3.432(10) no 2_567
C31 C29 3.490(8) no 2_567
C31 C30 3.432(10) no 2_567
O1 H12 2.8787 no .
O1 H14 2.8130 no .
O1 H28 2.5039 no .
O1 H29 3.1489 no .
O1 H34 2.8342 no .
O2 H16 2.8517 no .
O2 H17 2.8556 no .
O2 H30 2.6118 no .
O2 H31 3.1385 no .
O2 H33 2.7748 no .
O3 H18 2.7169 no .
O3 H19 2.4516 no .
O3 H20 3.1570 no .
O3 H22 3.2289 no .
O3 H23 2.6406 no .
O3 H32 2.6009 no .
C1 H11 2.9618 no .
C1 H22 2.6032 no .
C1 H23 3.2676 no .
C1 H32 2.7185 no .
C2 H2 2.6831 no .
C2 H24 3.1799 no .
C2 H34 3.2378 no .
C3 H9 2.6672 no .
C3 H24 3.0277 no .
C3 H28 3.3580 no .
C3 H29 2.5822 no .
C3 H34 3.2201 no 2_566
C4 H2 3.2321 no .
C4 H3 3.2608 no .
C4 H24 2.7173 no .
C4 H25 3.1775 no .
C5 H1 3.2509 no .
C5 H4 3.2625 no .
C5 H24 3.0773 no .
C5 H28 3.2845 no .
C5 H34 2.6630 no 2_566
C6 H6 2.6431 no .
C6 H27 3.1543 no .
C6 H33 3.2338 no .
C7 H6 2.6129 no 2_557
C7 H31 2.7581 no .
C8 H12 2.8984 no .
C8 H13 3.4252 no .
C8 H14 2.7433 no .
C8 H24 2.6545 no .
C8 H25 2.9444 no .
C8 H34 2.5768 no .
C9 H10 3.2334 no .
C9 H27 2.9526 no .
C9 H30 3.3326 no .
C9 H31 2.5468 no .
C9 H33 3.2197 no 2_557
C10 H2 2.6428 no 2_566
C10 H9 2.8471 no .
C10 H29 2.8189 no .
C11 H4 3.2357 no .
C11 H28 2.6325 no .
C12 H5 3.2500 no .
C12 H7 3.2490 no .
C12 H27 3.1150 no .
C12 H30 3.2740 no .
C12 H33 2.6522 no 2_557
C13 H1 2.6802 no .
C13 H9 3.1282 no .
C13 H14 2.8882 no .
C13 H29 2.9685 no .
C14 H3 3.2293 no .
C14 H34 2.6323 no 2_566
C15 H2 3.2252 no .
C16 H6 3.2300 no .
C16 H8 3.2485 no .
C16 H26 3.1575 no .
C16 H27 2.6940 no .
C17 H12 3.3699 no .
C17 H13 2.8242 no .
C17 H14 2.6893 no .
C18 H15 3.3897 no .
C18 H16 2.8769 no .
C18 H17 2.7036 no .
C18 H26 2.9261 no .
C18 H27 2.6252 no .
C18 H33 2.5827 no .
C19 H9 2.6371 no .
C19 H28 2.6281 no .
C19 H34 3.0020 no .
C20 H5 2.6655 no .
C20 H10 2.7999 no .
C20 H17 2.8467 no .
C20 H31 2.9551 no .
C21 H1 3.2314 no .
C22 H9 2.8645 no .
C22 H24 3.3463 no .
C22 H25 2.6116 no .
C22 H28 3.0546 no .
C23 H10 2.8308 no .
C23 H30 2.6020 no .
C23 H33 2.9637 no .
C24 H5 3.5962 no .
C24 H15 2.8343 no .
C24 H16 3.3853 no .
C24 H17 2.6904 no .
C25 H7 3.2425 no .
C25 H30 2.6185 no .
C26 H10 2.7321 no .
C26 H26 2.6474 no .
C26 H27 3.3721 no .
C26 H30 3.0143 no .
C28 H11 2.4005 no .
C28 H18 3.1978 no .
C28 H19 2.8658 no .
C28 H20 2.4842 no .
C29 H8 3.2064 no .
C29 H33 2.6095 no 2_557
C30 H5 3.2406 no .
C31 H6 3.2009 no .
H1 H3 2.3069 no .
H1 H28 2.4509 no .
H2 H4 2.3047 no .
H2 H34 2.0528 no 2_566
H3 H4 2.3216 no .
H5 H8 2.3356 no .
H5 H30 2.4451 no .
H6 H7 2.3189 no .
H6 H33 2.0364 no 2_557
H7 H8 2.2812 no .
H9 H12 2.5547 no .
H9 H14 2.9209 no .
H9 H28 3.2128 no .
H9 H29 3.0828 no .
H9 H34 2.4421 no .
H10 H16 2.6145 no .
H10 H17 2.4284 no .
H10 H30 2.5660 no .
H10 H31 3.5296 no .
H10 H33 3.5062 no .
H11 H18 3.2965 no .
H11 H19 3.2507 no .
H11 H21 1.8266 no .
H11 H22 3.2295 no .
H11 H23 2.2841 no .
H11 H32 2.7808 no .
H12 H25 3.5427 no .
H12 H29 2.3797 no .
H12 H34 3.5889 no .
H13 H24 3.4982 no .
H13 H25 2.6301 no .
H13 H29 2.4054 no .
H14 H25 2.5886 no .
H14 H28 2.5516 no .
H14 H29 2.8627 no .
H15 H26 2.6642 no .
H15 H27 3.5325 no .
H15 H31 2.3751 no .
H16 H26 3.5794 no .
H16 H31 2.3847 no .
H16 H33 3.5348 no .
H17 H26 2.6153 no .
H17 H30 2.4972 no .
H17 H31 2.8422 no .
H18 H21 2.1894 no .
H18 H22 3.3011 no .
H18 H32 3.5552 no .
H19 H21 2.7369 no .
H19 H22 3.1438 no .
H19 H32 2.8080 no .
H20 H21 2.3713 no .
H20 H22 2.2726 no .
H20 H23 3.3684 no .
H20 H32 2.7636 no .
H21 H22 2.2776 no .
H21 H23 2.2100 no .
H21 H32 2.7382 no .
H24 H28 2.8866 no .
H24 H29 2.3418 no .
H25 H28 2.3299 no .
H25 H29 2.7592 no .
H26 H30 2.3236 no .
H26 H31 2.7452 no .
H27 H30 2.8756 no .
H27 H31 2.3484 no .
H28 H29 3.5479 no .
H29 H34 2.6524 no .
H30 H31 3.5252 no .
H31 H33 2.5696 no .
O1 H10 2.9674 no 2_556
O1 H11 2.1479 no .
O1 H11 3.3873 no 2_556
O1 H21 3.0489 no 2_556
O1 H23 2.9772 no .
O2 H2 3.1977 no 1_545
O2 H9 2.0497 no 2_556
O2 H11 3.1506 no .
O2 H12 3.3699 no 2_556
O2 H18 3.0038 no .
O2 H19 3.4727 no .
O2 H21 3.4258 no .
O2 H34 2.7224 no 2_556
O3 H9 3.3378 no .
O3 H9 3.3571 no 2_556
O3 H10 1.8856 no .
O3 H16 3.5467 no .
O3 H17 2.7339 no .
O3 H28 3.0406 no .
O3 H30 2.8710 no .
C1 H1 3.4004 no 2_656
C1 H10 2.6412 no .
C1 H16 3.2681 no .
C1 H17 3.4512 no .
C1 H24 3.3583 no 1_545
C1 H25 3.1573 no 2_656
C1 H28 3.3942 no 2_656
C1 H34 3.5485 no 2_556
C2 H5 2.9441 no .
C2 H18 2.8670 no 1_565
C3 H5 3.5125 no .
C4 H5 3.1480 no .
C4 H24 3.2184 no 2_666
C4 H25 3.1444 no 2_666
C4 H30 3.4791 no .
C5 H5 2.6962 no .
C5 H18 3.0500 no 1_565
C5 H25 3.2941 no 2_666
C6 H12 3.2740 no 1_556
C6 H12 2.9045 no 2_556
C6 H23 3.5675 no 2_556
C7 H2 3.3077 no 1_545
C7 H12 3.0902 no 1_556
C7 H12 3.0422 no 2_556
C8 H11 3.3485 no .
C9 H9 3.5397 no 2_556
C9 H12 3.2754 no 1_556
C9 H12 2.8858 no 2_556
C10 H5 3.4658 no 2_566
C10 H8 3.3830 no 2_566
C10 H10 3.5508 no 2_556
C10 H18 2.8013 no 2_556
C11 H20 3.2594 no 2_656
C11 H24 2.9860 no 2_666
C11 H25 3.2037 no 2_666
C11 H26 3.2359 no .
C11 H30 3.4881 no .
C12 H22 3.3244 no 2_556
C12 H23 3.0415 no 2_556
C13 H19 3.5755 no 2_656
C13 H20 3.4875 no 2_656
C13 H24 3.4561 no 2_666
C14 H5 3.0176 no .
C14 H6 3.0705 no 2_567
C14 H16 3.5375 no 1_565
C14 H18 3.1930 no 1_565
C14 H25 3.3711 no 2_666
C14 H33 3.2703 no 1_565
C15 H7 3.2405 no 1_655
C15 H24 3.5026 no 2_666
C15 H25 3.3293 no 2_666
C15 H26 3.1543 no .
C15 H26 3.3969 no 2_667
C15 H27 3.2047 no 2_667
C16 H7 3.4226 no 2_567
C16 H21 3.5715 no 2_556
C16 H22 3.4785 no 2_556
C16 H23 3.1875 no 2_556
C17 H19 3.5136 no 2_656
C17 H20 3.5612 no 1_565
C17 H20 3.5534 no 2_656
C17 H24 3.0422 no 2_666
C17 H25 3.3907 no 2_666
C18 H9 3.2137 no 2_556
C19 H8 3.3164 no 2_566
C21 H6 3.0034 no 2_567
C21 H13 3.4487 no 2_666
C21 H25 3.4033 no 2_666
C21 H26 3.3295 no 2_667
C21 H27 3.3715 no 2_667
C22 H15 3.5706 no 2_656
C22 H16 3.4307 no 2_656
C22 H23 3.0006 no .
C22 H27 3.4761 no 1_554
C22 H31 3.4734 no 1_554
C22 H32 3.4552 no .
C23 H4 3.4171 no 2_667
C23 H13 3.4449 no 1_556
C24 H3 3.1483 no 2_667
C24 H4 3.0477 no 2_667
C24 H7 3.4174 no 2_567
C24 H13 3.4244 no 1_556
C25 H7 3.3480 no 2_567
C25 H21 3.2201 no 2_556
C25 H22 3.2940 no 2_556
C25 H23 3.5455 no 2_556
C26 H13 3.5780 no 2_656
C26 H14 3.3939 no 2_656
C26 H19 3.1130 no .
C26 H32 3.2771 no 2_656
C27 H10 2.5835 no .
C28 H1 3.3869 no 2_656
C28 H14 2.8739 no .
C28 H15 3.5048 no 2_656
C28 H17 3.5713 no 2_656
C29 H2 3.4704 no 2_567
C29 H4 3.4315 no 2_567
C29 H8 3.4457 no 2_567
C29 H22 3.0030 no 2_556
C29 H23 3.3169 no 2_556
C30 H3 3.1714 no 1_455
C30 H22 2.8704 no 2_556
C31 H22 2.9628 no 2_556
C31 H29 3.2440 no 2_566
H1 C1 3.4004 no 2_656
H1 C28 3.3869 no 2_656
H1 H7 3.5212 no 1_655
H1 H17 3.3261 no .
H1 H19 3.5611 no 2_656
H1 H20 2.5555 no 2_656
H1 H22 2.7274 no 2_656
H1 H24 3.0076 no 2_666
H1 H26 3.2399 no .
H1 H30 3.5716 no .
H1 H32 3.2854 no 2_656
H2 O2 3.1977 no 1_565
H2 C7 3.3077 no 1_565
H2 C29 3.4704 no 2_567
H2 H5 3.2940 no .
H2 H6 2.6843 no 2_567
H2 H10 3.4173 no 1_565
H2 H16 3.1888 no 1_565
H2 H18 3.0363 no 1_565
H2 H33 2.4357 no 1_565
H3 C24 3.1483 no 2_667
H3 C30 3.1714 no 1_655
H3 H3 3.5108 no 2_667
H3 H7 2.3708 no 1_655
H3 H26 3.0906 no .
H3 H26 2.8134 no 2_667
H3 H27 2.6076 no 2_667
H4 C23 3.4171 no 2_667
H4 C24 3.0477 no 2_667
H4 C29 3.4315 no 2_567
H4 H6 2.6005 no 2_567
H4 H7 3.4579 no 2_567
H4 H13 3.3106 no 2_666
H4 H15 3.1136 no 2_667
H4 H16 3.5044 no 1_565
H4 H26 2.6805 no 2_667
H4 H27 2.9218 no 2_667
H4 H31 3.2700 no 2_667
H4 H33 3.3755 no 1_565
H5 C2 2.9441 no .
H5 C3 3.5125 no .
H5 C4 3.1480 no .
H5 C5 2.6962 no .
H5 C10 3.4658 no 2_566
H5 C14 3.0176 no .
H5 H2 3.2940 no .
H5 H21 3.2250 no 2_556
H6 C14 3.0705 no 2_567
H6 C21 3.0034 no 2_567
H6 H2 2.6843 no 2_567
H6 H4 2.6005 no 2_567
H6 H15 3.3118 no 1_455
H6 H22 3.4173 no 2_556
H7 C15 3.2405 no 1_455
H7 C16 3.4226 no 2_567
H7 C24 3.4174 no 2_567
H7 C25 3.3480 no 2_567
H7 H1 3.5212 no 1_455
H7 H3 2.3708 no 1_455
H7 H4 3.4579 no 2_567
H7 H22 3.2579 no 2_556
H7 H26 3.3681 no 2_567
H7 H27 2.8497 no 2_567
H8 C10 3.3830 no 2_566
H8 C19 3.3164 no 2_566
H8 C29 3.4457 no 2_567
H8 H22 3.3666 no 2_556
H8 H29 2.3389 no 2_566
H8 H34 3.2685 no 2_566
H9 O2 2.0497 no 2_556
H9 O3 3.3378 no .
H9 O3 3.3571 no 2_556
H9 C9 3.5397 no 2_556
H9 C18 3.2137 no 2_556
H9 H10 2.3079 no 2_556
H9 H11 2.5128 no .
H9 H11 3.2531 no 2_556
H9 H18 3.5223 no 2_556
H9 H21 3.0736 no 2_556
H9 H23 2.9403 no .
H10 O1 2.9674 no 2_556
H10 O3 1.8856 no .
H10 C1 2.6412 no .
H10 C10 3.5508 no 2_556
H10 C27 2.5835 no .
H10 H2 3.4173 no 1_545
H10 H9 2.3079 no 2_556
H10 H11 2.4309 no .
H10 H18 2.3880 no .
H10 H19 2.6929 no .
H10 H20 3.5817 no .
H10 H21 2.7081 no .
H10 H34 2.9379 no 2_556
H11 O1 2.1479 no .
H11 O1 3.3873 no 2_556
H11 O2 3.1506 no .
H11 C8 3.3485 no .
H11 H9 2.5128 no .
H11 H9 3.2531 no 2_556
H11 H10 2.4309 no .
H11 H11 3.0059 no 2_556
H11 H14 3.5243 no .
H11 H17 3.5782 no .
H11 H21 3.5839 no 2_556
H11 H28 3.0824 no .
H11 H30 3.1553 no .
H12 O2 3.3699 no 2_556
H12 C6 3.2740 no 1_554
H12 C6 2.9045 no 2_556
H12 C7 3.0902 no 1_554
H12 C7 3.0422 no 2_556
H12 C9 3.2754 no 1_554
H12 C9 2.8858 no 2_556
H12 H23 2.8006 no .
H12 H27 3.5337 no 1_554
H12 H31 3.4194 no 1_554
H12 H33 3.5330 no 2_556
H13 C21 3.4487 no 2_666
H13 C23 3.4449 no 1_554
H13 C24 3.4244 no 1_554
H13 C26 3.5780 no 2_656
H13 H4 3.3106 no 2_666
H13 H15 3.2760 no 2_656
H13 H16 2.9871 no 2_656
H13 H27 2.7373 no 1_554
H13 H31 2.7273 no 1_554
H14 C26 3.3939 no 2_656
H14 C28 2.8739 no .
H14 H11 3.5243 no .
H14 H15 3.0985 no 2_656
H14 H16 2.9758 no 2_656
H14 H17 3.5911 no 2_656
H14 H19 3.1768 no 2_656
H14 H22 3.5174 no .
H14 H23 2.3603 no .
H14 H32 2.5392 no .
H15 C22 3.5706 no 2_656
H15 C28 3.5048 no 2_656
H15 H4 3.1136 no 2_667
H15 H6 3.3118 no 1_655
H15 H13 3.2760 no 2_656
H15 H14 3.0985 no 2_656
H15 H22 3.3608 no 2_656
H15 H23 3.5520 no 2_656
H15 H31 3.2390 no 2_657
H15 H32 3.0477 no 2_656
H16 O3 3.5467 no .
H16 C1 3.2681 no .
H16 C14 3.5375 no 1_545
H16 C22 3.4307 no 2_656
H16 H2 3.1888 no 1_545
H16 H4 3.5044 no 1_545
H16 H13 2.9871 no 2_656
H16 H14 2.9758 no 2_656
H16 H18 3.1144 no .
H16 H19 2.5849 no .
H16 H31 3.5795 no 2_657
H16 H32 3.4469 no 2_656
H17 O3 2.7339 no .
H17 C1 3.4512 no .
H17 C28 3.5713 no 2_656
H17 H1 3.3261 no .
H17 H11 3.5782 no .
H17 H14 3.5911 no 2_656
H17 H18 3.5826 no .
H17 H19 2.7758 no .
H17 H22 3.5189 no 2_656
H17 H32 2.8281 no 2_656
H18 O2 3.0038 no .
H18 C2 2.8670 no 1_545
H18 C5 3.0500 no 1_545
H18 C10 2.8013 no 2_556
H18 C14 3.1930 no 1_545
H18 H2 3.0363 no 1_545
H18 H9 3.5223 no 2_556
H18 H10 2.3880 no .
H18 H16 3.1144 no .
H18 H17 3.5826 no .
H18 H24 3.2515 no 1_545
H18 H25 3.1267 no 2_656
H18 H34 2.7187 no 2_556
H19 O2 3.4727 no .
H19 C13 3.5755 no 2_656
H19 C17 3.5136 no 2_656
H19 C26 3.1130 no .
H19 H1 3.5611 no 2_656
H19 H10 2.6929 no .
H19 H14 3.1768 no 2_656
H19 H16 2.5849 no .
H19 H17 2.7758 no .
H19 H25 2.7809 no 2_656
H19 H28 2.8909 no 2_656
H19 H32 3.1941 no 2_656
H20 C11 3.2594 no 2_656
H20 C13 3.4875 no 2_656
H20 C17 3.5612 no 1_545
H20 C17 3.5534 no 2_656
H20 H1 2.5555 no 2_656
H20 H10 3.5817 no .
H20 H24 2.6040 no 1_545
H20 H25 2.9317 no 2_656
H20 H28 3.0041 no 2_656
H21 O1 3.0489 no 2_556
H21 O2 3.4258 no .
H21 C16 3.5715 no 2_556
H21 C25 3.2201 no 2_556
H21 H5 3.2250 no 2_556
H21 H9 3.0736 no 2_556
H21 H10 2.7081 no .
H21 H11 3.5839 no 2_556
H22 C12 3.3244 no 2_556
H22 C16 3.4785 no 2_556
H22 C25 3.2940 no 2_556
H22 C29 3.0030 no 2_556
H22 C30 2.8704 no 2_556
H22 C31 2.9628 no 2_556
H22 H1 2.7274 no 2_656
H22 H6 3.4173 no 2_556
H22 H7 3.2579 no 2_556
H22 H8 3.3666 no 2_556
H22 H14 3.5174 no .
H22 H15 3.3608 no 2_656
H22 H17 3.5189 no 2_656
H23 O1 2.9772 no .
H23 C6 3.5675 no 2_556
H23 C12 3.0415 no 2_556
H23 C16 3.1875 no 2_556
H23 C22 3.0006 no .
H23 C25 3.5455 no 2_556
H23 C29 3.3169 no 2_556
H23 H9 2.9403 no .
H23 H12 2.8006 no .
H23 H14 2.3603 no .
H23 H15 3.5520 no 2_656
H24 C1 3.3583 no 1_565
H24 C4 3.2184 no 2_666
H24 C11 2.9860 no 2_666
H24 C13 3.4561 no 2_666
H24 C15 3.5026 no 2_666
H24 C17 3.0422 no 2_666
H24 H1 3.0076 no 2_666
H24 H18 3.2515 no 1_565
H24 H20 2.6040 no 1_565
H24 H24 2.8086 no 2_666
H24 H25 2.7606 no 2_666
H25 C1 3.1573 no 2_656
H25 C4 3.1444 no 2_666
H25 C5 3.2941 no 2_666
H25 C11 3.2037 no 2_666
H25 C14 3.3711 no 2_666
H25 C15 3.3293 no 2_666
H25 C17 3.3907 no 2_666
H25 C21 3.4033 no 2_666
H25 H18 3.1267 no 2_656
H25 H19 2.7809 no 2_656
H25 H20 2.9317 no 2_656
H25 H24 2.7606 no 2_666
H25 H25 3.5175 no 2_666
H26 C11 3.2359 no .
H26 C15 3.1543 no .
H26 C15 3.3969 no 2_667
H26 C21 3.3295 no 2_667
H26 H1 3.2399 no .
H26 H3 3.0906 no .
H26 H3 2.8134 no 2_667
H26 H4 2.6805 no 2_667
H26 H7 3.3681 no 2_567
H27 C15 3.2047 no 2_667
H27 C21 3.3715 no 2_667
H27 C22 3.4761 no 1_556
H27 H3 2.6076 no 2_667
H27 H4 2.9218 no 2_667
H27 H7 2.8497 no 2_567
H27 H12 3.5337 no 1_556
H27 H13 2.7373 no 1_556
H27 H29 3.5295 no 1_556
H28 O3 3.0406 no .
H28 C1 3.3942 no 2_656
H28 H11 3.0824 no .
H28 H19 2.8909 no 2_656
H28 H20 3.0041 no 2_656
H28 H32 3.3071 no .
H29 C31 3.2440 no 2_566
H29 H8 2.3389 no 2_566
H29 H27 3.5295 no 1_554
H30 O3 2.8710 no .
H30 C4 3.4791 no .
H30 C11 3.4881 no .
H30 H1 3.5716 no .
H30 H11 3.1553 no .
H31 C22 3.4734 no 1_556
H31 H4 3.2700 no 2_667
H31 H12 3.4194 no 1_556
H31 H13 2.7273 no 1_556
H31 H15 3.2390 no 2_657
H31 H16 3.5795 no 2_657
H31 H31 3.5407 no 2_657
H32 C22 3.4552 no .
H32 C26 3.2771 no 2_656
H32 H1 3.2854 no 2_656
H32 H14 2.5392 no .
H32 H15 3.0477 no 2_656
H32 H16 3.4469 no 2_656
H32 H17 2.8281 no 2_656
H32 H19 3.1941 no 2_656
H32 H28 3.3071 no .
H33 C14 3.2703 no 1_545
H33 H2 2.4357 no 1_545
H33 H4 3.3755 no 1_545
H33 H12 3.5330 no 2_556
H33 H34 3.1689 no 2_556
H34 O2 2.7224 no 2_556
H34 C1 3.5485 no 2_556
H34 H8 3.2685 no 2_566
H34 H10 2.9379 no 2_556
H34 H18 2.7187 no 2_556
H34 H33 3.1689 no 2_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H9 O2 2_556 2.836(4) 0.820 2.050 160.6 no
O2 H10 O3 . 2.729(5) 0.908 1.886 153.6 no
O3 H11 O1 . 2.848(5) 0.930 2.148 131.2 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 C2 C5 C4 3.5(7) no . . .
C3 C2 C5 C14 -174.6(4) no . . .
C5 C2 C3 C8 -4.5(7) no . . .
C5 C2 C3 C10 176.9(4) no . . .
C3 C2 C10 C3 -0.7(7) no . 2_566 2_566
C10 C2 C3 C8 179.3(4) no 2_566 . .
C10 C2 C3 C10 0.7(7) no 2_566 . .
C5 C2 C10 C3 -176.9(4) no . 2_566 2_566
C10 C2 C5 C4 179.5(4) no 2_566 . .
C10 C2 C5 C14 1.5(7) no 2_566 . .
C2 C3 C8 O1 117.1(5) no . . .
C2 C3 C8 C13 -9.7(6) no . . .
C2 C3 C8 C19 -109.0(5) no . . .
C2 C3 C10 C2 -0.7(7) no . . 2_566
C8 C3 C10 C2 -179.4(4) no . . 2_566
C10 C3 C8 O1 -64.2(6) no . . .
C10 C3 C8 C13 168.9(4) no . . .
C10 C3 C8 C19 69.7(5) no . . .
C5 C4 C11 C15 -4.5(7) no . . .
C11 C4 C5 C2 -172.2(4) no . . .
C11 C4 C5 C14 5.9(7) no . . .
C5 C4 C13 C8 -28.0(6) no . . .
C5 C4 C13 C17 74.8(5) no . . .
C13 C4 C5 C2 12.9(7) no . . .
C13 C4 C5 C14 -169.0(4) no . . .
C11 C4 C13 C8 157.2(4) no . . .
C11 C4 C13 C17 -100.0(5) no . . .
C13 C4 C11 C15 170.4(4) no . . .
C2 C5 C14 C21 174.1(4) no . . .
C4 C5 C14 C21 -4.0(7) no . . .
C7 C6 C9 C7 1.4(5) no 2_557 . .
C7 C6 C9 C18 -179.3(3) no 2_557 . .
C9 C6 C7 C9 -1.5(6) no . 2_557 2_557
C7 C6 C12 C16 173.8(4) no 2_557 . .
C7 C6 C12 C29 -6.1(6) no 2_557 . .
C12 C6 C7 C9 175.5(3) no . 2_557 2_557
C9 C6 C12 C16 -9.3(6) no . . .
C9 C6 C12 C29 170.8(4) no . . .
C12 C6 C9 C7 -175.6(3) no . . .
C12 C6 C9 C18 3.7(5) no . . .
C6 C7 C9 C6 -1.5(6) no 2_557 . .
C6 C7 C9 C18 179.2(3) no 2_557 . .
O1 C8 C13 C4 -101.7(4) no . . .
O1 C8 C13 C17 138.5(3) no . . .
O1 C8 C19 C17 -133.7(4) no . . .
O1 C8 C19 C22 -20.0(5) no . . .
C3 C8 C13 C4 25.2(6) no . . .
C3 C8 C13 C17 -94.6(4) no . . .
C3 C8 C19 C17 95.0(3) no . . .
C3 C8 C19 C22 -151.3(3) no . . .
C13 C8 C19 C17 -19.1(3) no . . .
C13 C8 C19 C22 94.6(4) no . . .
C19 C8 C13 C4 139.1(4) no . . .
C19 C8 C13 C17 19.3(3) no . . .
C6 C9 C18 O2 -116.3(4) no . . .
C6 C9 C18 C20 14.2(5) no . . .
C6 C9 C18 C23 113.0(4) no . . .
C7 C9 C18 O2 63.0(5) no . . .
C7 C9 C18 C20 -166.5(3) no . . .
C7 C9 C18 C23 -67.7(4) no . . .
C4 C11 C15 C21 0.9(8) no . . .
C6 C12 C16 C20 -4.3(6) no . . .
C6 C12 C16 C25 177.8(3) no . . .
C6 C12 C29 C30 178.6(4) no . . .
C16 C12 C29 C30 -1.3(7) no . . .
C29 C12 C16 C20 175.5(4) no . . .
C29 C12 C16 C25 -2.4(7) no . . .
C4 C13 C17 C19 -140.2(4) no . . .
C8 C13 C17 C19 -19.2(3) no . . .
C5 C14 C21 C15 0.4(8) no . . .
C11 C15 C21 C14 1.1(8) no . . .
C12 C16 C20 C18 23.3(6) no . . .
C12 C16 C20 C24 -79.4(6) no . . .
C12 C16 C25 C31 2.2(7) no . . .
C20 C16 C25 C31 -175.7(4) no . . .
C25 C16 C20 C18 -158.8(4) no . . .
C25 C16 C20 C24 98.5(6) no . . .
C13 C17 C19 C8 19.2(3) no . . .
C13 C17 C19 C22 -98.9(4) no . . .
O2 C18 C20 C16 98.8(5) no . . .
O2 C18 C20 C24 -141.8(4) no . . .
O2 C18 C23 C24 140.9(4) no . . .
O2 C18 C23 C26 24.5(7) no . . .
C9 C18 C20 C16 -27.1(5) no . . .
C9 C18 C20 C24 92.4(4) no . . .
C9 C18 C23 C24 -93.8(4) no . . .
C9 C18 C23 C26 149.7(4) no . . .
C20 C18 C23 C24 20.5(3) no . . .
C20 C18 C23 C26 -95.9(4) no . . .
C23 C18 C20 C16 -139.8(4) no . . .
C23 C18 C20 C24 -20.4(3) no . . .
C16 C20 C24 C23 141.7(5) no . . .
C18 C20 C24 C23 20.7(4) no . . .
C18 C23 C24 C20 -20.2(4) no . . .
C26 C23 C24 C20 96.2(4) no . . .
C16 C25 C31 C30 1.7(9) no . . .
C12 C29 C30 C31 5.1(8) no . . .
C29 C30 C31 C25 -5.3(9) no . . .
