#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:53:23 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061187.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_7061187
loop_
_publ_author_name
'Zhou, Le'
'Bai, Ming'
'He, Qing-Jun'
'Hou, Zi-Lin'
'Lu, Li-Wei'
'Wang, Jie'
'Huang, Xiao-Xiao'
'Lin, Bin'
'Song, Shao-Jiang'
_publ_section_title
;
 Nine new dihydro-β-agarofuran sesquiterpene polyesters from the leaves
 of Tripterygium wilfordii
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2423
_journal_page_last               2430
_journal_paper_doi               10.1039/D1NJ03800A
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H38 O13'
_chemical_formula_weight         606.60
_chemical_name_common            HQT3
_chemical_name_systematic        'Tripterester C'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc248ntx
_audit_update_record
;
2019-12-28 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.893(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4740(7)
_cell_length_b                   14.0726(10)
_cell_length_c                   11.5916(8)
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    229.(2)
_cell_measurement_theta_max      68.64
_cell_measurement_theta_min      3.93
_cell_volume                     1500.23(19)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      229.(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  mulilayer
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11405
_diffrn_reflns_theta_full        68.81
_diffrn_reflns_theta_max         68.81
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'Ius 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'colorless crystals'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details
;

Flack x determined using 2173 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+0.3147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                5020
_reflns_number_total             5291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03800a2.cif
_cod_data_source_block           HQT3
_cod_depositor_comments          'Adding full bibliography for 7061187.cif.'
_cod_database_code               7061187
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.7244(2) 0.45850(13) 0.64270(17) 0.0322(4) Uani d . . . 1 . .
O O2 0.9036(3) 0.55931(17) 1.0693(2) 0.0508(6) Uani d . . . 1 . .
O O3 1.1349(4) 0.5917(3) 1.0635(3) 0.0802(10) Uani d . . . 1 . .
O O4 0.4478(2) 0.46365(15) 0.52202(17) 0.0360(4) Uani d . . . 1 . .
O O5 0.2842(3) 0.58260(16) 0.4750(2) 0.0449(5) Uani d . . . 1 . .
O O6 0.6320(2) 0.34190(13) 0.82235(18) 0.0341(4) Uani d . . . 1 . .
O O7 0.6049(3) 0.31527(16) 1.0465(2) 0.0486(6) Uani d . . . 1 . .
H H7A 0.514639 0.315914 1.029465 0.073 Uiso calc U . R 1 . .
O O8 0.3574(3) 0.39111(18) 0.9138(2) 0.0461(5) Uani d . . . 1 . .
H H8A 0.274244 0.413531 0.903229 0.069 Uiso calc U . R 1 . .
O O9 0.7350(3) 0.57718(18) 0.5128(2) 0.0553(7) Uani d . . . 1 . .
O O10 0.5212(2) 0.65480(13) 0.80662(19) 0.0359(5) Uani d . . . 1 . .
O O11 0.6548(3) 0.7736(2) 0.7590(3) 0.0746(10) Uani d . . . 1 . .
O O12 0.9167(2) 0.56463(15) 0.8266(2) 0.0400(5) Uani d . . . 1 . .
O O13 1.0904(3) 0.4615(2) 0.8094(3) 0.0587(7) Uani d . . . 1 . .
C C1 1.0741(4) 0.3274(4) 0.4262(4) 0.0658(12) Uani d . . . 1 . .
H H1 1.142013 0.290728 0.398368 0.079 Uiso calc U . R 1 . .
C C2 1.0303(4) 0.4148(4) 0.3757(4) 0.0602(11) Uani d . . . 1 . .
H H26 1.068161 0.437361 0.312885 0.072 Uiso calc U . R 1 . .
C C3 0.9316(4) 0.4692(3) 0.4167(3) 0.0503(8) Uani d . . . 1 . .
H H23 0.902237 0.528534 0.381759 0.06 Uiso calc U . R 1 . .
C C4 0.8749(3) 0.4362(3) 0.5104(3) 0.0386(7) Uani d . . . 1 . .
C C5 0.7715(3) 0.4986(2) 0.5522(3) 0.0380(7) Uani d . . . 1 . .
C C6 0.6273(3) 0.5141(2) 0.6957(3) 0.0316(6) Uani d . . . 1 . .
H H27 0.634837 0.581018 0.671318 0.038 Uiso calc U . R 1 . .
C C7 0.6781(3) 0.51081(19) 0.8351(2) 0.0316(6) Uani d . . . 1 . .
C C8 0.8413(3) 0.4880(2) 0.8705(3) 0.0343(6) Uani d . . . 1 . .
H H36 0.856715 0.429443 0.827883 0.041 Uiso calc U . R 1 . .
C C9 0.9063(4) 0.4713(2) 1.0025(3) 0.0417(7) Uani d . . . 1 . .
H H5 1.008559 0.450599 1.013515 0.05 Uiso calc U . R 1 . .
C C10 1.0259(6) 0.6130(3) 1.0941(4) 0.0630(11) Uani d . . . 1 . .
C C11 1.0076(8) 0.6986(4) 1.1631(6) 0.102(2) Uani d . . . 1 . .
H H2 1.094982 0.737087 1.176299 0.153 Uiso calc U . R 1 . .
H H4 0.990459 0.679641 1.239048 0.153 Uiso calc U . R 1 . .
H H3 0.925386 0.735278 1.119294 0.153 Uiso calc U . R 1 . .
C C12 0.4677(3) 0.4831(2) 0.6471(3) 0.0335(6) Uani d . . . 1 . .
H H9 0.406923 0.539278 0.652952 0.04 Uiso calc U . R 1 . .
C C13 0.3592(3) 0.5231(2) 0.4451(3) 0.0339(6) Uani d . . . 1 . .
C C14 0.3704(4) 0.5041(2) 0.3207(3) 0.0421(7) Uani d . . . 1 . .
H H7 0.300341 0.543087 0.266045 0.063 Uiso calc U . R 1 . .
H H8 0.350492 0.437569 0.301966 0.063 Uiso calc U . R 1 . .
H H6 0.467741 0.51947 0.313432 0.063 Uiso calc U . R 1 . .
C C15 0.4125(3) 0.4023(2) 0.7138(3) 0.0360(6) Uani d . . . 1 . .
H H22 0.308738 0.388343 0.678412 0.043 Uiso calc U . R 1 . .
C C16 0.5039(3) 0.3108(2) 0.7326(3) 0.0366(6) Uani d . . . 1 . .
C C17 0.4313(4) 0.2266(2) 0.7813(3) 0.0486(8) Uani d . . . 1 . .
H H11 0.502172 0.176533 0.806932 0.073 Uiso calc U . R 1 . .
H H10 0.351407 0.202639 0.719374 0.073 Uiso calc U . R 1 . .
H H12 0.394588 0.24784 0.848215 0.073 Uiso calc U . R 1 . .
C C18 0.5532(4) 0.2737(2) 0.6256(3) 0.0408(7) Uani d . . . 1 . .
H H15 0.598663 0.324796 0.591339 0.061 Uiso calc U . R 1 . .
H H14 0.469822 0.250101 0.566748 0.061 Uiso calc U . R 1 . .
H H13 0.622636 0.222669 0.650257 0.061 Uiso calc U . R 1 . .
C C19 0.5997(3) 0.4260(2) 0.8839(3) 0.0326(6) Uani d . . . 1 . .
C C20 0.6580(4) 0.4062(2) 1.0197(3) 0.0405(7) Uani d . . . 1 . .
C C21 0.8226(4) 0.3942(2) 1.0486(3) 0.0443(8) Uani d . . . 1 . .
H H17 0.858287 0.390906 1.135212 0.053 Uiso calc U . R 1 . .
H H16 0.84465 0.333174 1.016172 0.053 Uiso calc U . R 1 . .
C C22 0.6119(5) 0.4789(3) 1.1028(3) 0.0521(9) Uani d . . . 1 . .
H H19 0.509314 0.493145 1.074017 0.078 Uiso calc U . R 1 . .
H H18 0.668136 0.536688 1.104482 0.078 Uiso calc U . R 1 . .
H H20 0.62929 0.452656 1.182393 0.078 Uiso calc U . R 1 . .
C C23 0.4352(3) 0.4407(2) 0.8413(3) 0.0366(6) Uani d . . . 1 . .
H H21 0.411708 0.509323 0.839587 0.044 Uiso calc U . R 1 . .
C C24 1.0175(5) 0.2943(3) 0.5177(4) 0.0658(11) Uani d . . . 1 . .
H H24 1.046971 0.234866 0.552015 0.079 Uiso calc U . R 1 . .
C C25 0.9172(4) 0.3482(3) 0.5595(3) 0.0506(8) Uani d . . . 1 . .
H H25 0.878241 0.324798 0.621249 0.061 Uiso calc U . R 1 . .
C C26 0.6502(4) 0.6116(2) 0.8805(3) 0.0381(7) Uani d . . . 1 . .
H H32 0.639213 0.606863 0.962212 0.046 Uiso calc U . R 1 . .
H H31 0.734422 0.652254 0.881117 0.046 Uiso calc U . R 1 . .
C C27 0.5390(4) 0.7368(2) 0.7496(3) 0.0400(7) Uani d . . . 1 . .
C C28 0.3979(4) 0.7707(2) 0.6742(3) 0.0419(7) Uani d . . . 1 . .
H H30 0.412257 0.831184 0.638535 0.063 Uiso calc U . R 1 . .
H H29 0.328407 0.778417 0.722796 0.063 Uiso calc U . R 1 . .
H H28 0.361093 0.724563 0.612051 0.063 Uiso calc U . R 1 . .
C C29 1.0437(4) 0.5412(3) 0.8004(3) 0.0497(8) Uani d . . . 1 . .
C C30 1.1159(5) 0.6258(4) 0.7612(5) 0.0769(14) Uani d . . . 1 . .
H H33 1.209464 0.636188 0.816047 0.115 Uiso calc U . R 1 . .
H H34 1.055128 0.681423 0.760004 0.115 Uiso calc U . R 1 . .
H H35 1.129892 0.614571 0.682114 0.115 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 O1 C6 . . 117.5(2) ?
C10 O2 C9 . . 117.4(3) ?
C13 O4 C12 . . 117.0(2) ?
C19 O6 C16 . . 110.9(2) ?
C20 O7 H7A . . 109.5 ?
C23 O8 H8A . . 109.5 ?
C27 O10 C26 . . 117.2(3) ?
C29 O12 C8 . . 116.0(2) ?
C24 C1 C2 . . 119.6(4) ?
C24 C1 H1 . . 120.2 ?
C2 C1 H1 . . 120.2 ?
C3 C2 C1 . . 120.5(4) ?
C3 C2 H26 . . 119.8 ?
C1 C2 H26 . . 119.8 ?
C2 C3 C4 . . 120.1(4) ?
C2 C3 H23 . . 120.0 ?
C4 C3 H23 . . 120.0 ?
C25 C4 C3 . . 119.3(3) ?
C25 C4 C5 . . 123.1(3) ?
C3 C4 C5 . . 117.6(3) ?
O9 C5 O1 . . 123.5(3) ?
O9 C5 C4 . . 124.6(3) ?
O1 C5 C4 . . 111.9(3) ?
O1 C6 C12 . . 110.9(2) ?
O1 C6 C7 . . 110.5(2) ?
C12 C6 C7 . . 113.4(2) ?
O1 C6 H27 . . 107.2 ?
C12 C6 H27 . . 107.2 ?
C7 C6 H27 . . 107.2 ?
C8 C7 C26 . . 109.9(2) ?
C8 C7 C6 . . 108.7(2) ?
C26 C7 C6 . . 106.6(2) ?
C8 C7 C19 . . 106.0(2) ?
C26 C7 C19 . . 115.8(2) ?
C6 C7 C19 . . 109.7(2) ?
O12 C8 C9 . . 110.6(2) ?
O12 C8 C7 . . 107.5(2) ?
C9 C8 C7 . . 116.0(3) ?
O12 C8 H36 . . 107.5 ?
C9 C8 H36 . . 107.5 ?
C7 C8 H36 . . 107.5 ?
O2 C9 C21 . . 110.0(3) ?
O2 C9 C8 . . 110.3(2) ?
C21 C9 C8 . . 110.2(3) ?
O2 C9 H5 . . 108.8 ?
C21 C9 H5 . . 108.8 ?
C8 C9 H5 . . 108.8 ?
O3 C10 O2 . . 123.2(4) ?
O3 C10 C11 . . 125.5(5) ?
O2 C10 C11 . . 111.3(5) ?
C10 C11 H2 . . 109.5 ?
C10 C11 H4 . . 109.5 ?
H2 C11 H4 . . 109.5 ?
C10 C11 H3 . . 109.5 ?
H2 C11 H3 . . 109.5 ?
H4 C11 H3 . . 109.5 ?
O4 C12 C15 . . 112.8(2) ?
O4 C12 C6 . . 107.5(2) ?
C15 C12 C6 . . 116.6(3) ?
O4 C12 H9 . . 106.5 ?
C15 C12 H9 . . 106.5 ?
C6 C12 H9 . . 106.5 ?
O5 C13 O4 . . 123.8(3) ?
O5 C13 C14 . . 125.9(3) ?
O4 C13 C14 . . 110.4(3) ?
C13 C14 H7 . . 109.5 ?
C13 C14 H8 . . 109.5 ?
H7 C14 H8 . . 109.5 ?
C13 C14 H6 . . 109.5 ?
H7 C14 H6 . . 109.5 ?
H8 C14 H6 . . 109.5 ?
C12 C15 C16 . . 116.3(2) ?
C12 C15 C23 . . 103.8(2) ?
C16 C15 C23 . . 102.4(2) ?
C12 C15 H22 . . 111.2 ?
C16 C15 H22 . . 111.2 ?
C23 C15 H22 . . 111.2 ?
O6 C16 C18 . . 108.5(3) ?
O6 C16 C15 . . 101.1(2) ?
C18 C16 C15 . . 116.4(3) ?
O6 C16 C17 . . 109.6(3) ?
C18 C16 C17 . . 106.7(3) ?
C15 C16 C17 . . 114.2(3) ?
C16 C17 H11 . . 109.5 ?
C16 C17 H10 . . 109.5 ?
H11 C17 H10 . . 109.5 ?
C16 C17 H12 . . 109.5 ?
H11 C17 H12 . . 109.5 ?
H10 C17 H12 . . 109.5 ?
C16 C18 H15 . . 109.5 ?
C16 C18 H14 . . 109.5 ?
H15 C18 H14 . . 109.5 ?
C16 C18 H13 . . 109.5 ?
H15 C18 H13 . . 109.5 ?
H14 C18 H13 . . 109.5 ?
O6 C19 C23 . . 105.7(2) ?
O6 C19 C20 . . 106.5(2) ?
C23 C19 C20 . . 115.7(2) ?
O6 C19 C7 . . 105.5(2) ?
C23 C19 C7 . . 108.2(2) ?
C20 C19 C7 . . 114.4(2) ?
O7 C20 C21 . . 104.3(3) ?
O7 C20 C22 . . 106.9(3) ?
C21 C20 C22 . . 111.4(3) ?
O7 C20 C19 . . 108.6(2) ?
C21 C20 C19 . . 109.6(2) ?
C22 C20 C19 . . 115.3(3) ?
C9 C21 C20 . . 116.0(3) ?
C9 C21 H17 . . 108.3 ?
C20 C21 H17 . . 108.3 ?
C9 C21 H16 . . 108.3 ?
C20 C21 H16 . . 108.3 ?
H17 C21 H16 . . 107.4 ?
C20 C22 H19 . . 109.5 ?
C20 C22 H18 . . 109.5 ?
H19 C22 H18 . . 109.5 ?
C20 C22 H20 . . 109.5 ?
H19 C22 H20 . . 109.5 ?
H18 C22 H20 . . 109.5 ?
O8 C23 C19 . . 112.0(2) ?
O8 C23 C15 . . 114.9(3) ?
C19 C23 C15 . . 99.1(2) ?
O8 C23 H21 . . 110.1 ?
C19 C23 H21 . . 110.1 ?
C15 C23 H21 . . 110.1 ?
C1 C24 C25 . . 120.6(5) ?
C1 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C4 C25 C24 . . 120.0(4) ?
C4 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
O10 C26 C7 . . 111.7(2) ?
O10 C26 H32 . . 109.3 ?
C7 C26 H32 . . 109.3 ?
O10 C26 H31 . . 109.3 ?
C7 C26 H31 . . 109.3 ?
H32 C26 H31 . . 107.9 ?
O11 C27 O10 . . 122.9(3) ?
O11 C27 C28 . . 126.1(3) ?
O10 C27 C28 . . 111.0(3) ?
C27 C28 H30 . . 109.5 ?
C27 C28 H29 . . 109.5 ?
H30 C28 H29 . . 109.5 ?
C27 C28 H28 . . 109.5 ?
H30 C28 H28 . . 109.5 ?
H29 C28 H28 . . 109.5 ?
O13 C29 O12 . . 122.5(3) ?
O13 C29 C30 . . 125.7(4) ?
O12 C29 C30 . . 111.8(3) ?
C29 C30 H33 . . 109.5 ?
C29 C30 H34 . . 109.5 ?
H33 C30 H34 . . 109.5 ?
C29 C30 H35 . . 109.5 ?
H33 C30 H35 . . 109.5 ?
H34 C30 H35 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C5 . 1.357(4) ?
O1 C6 . 1.451(3) ?
O2 C10 . 1.355(5) ?
O2 C9 . 1.464(4) ?
O3 C10 . 1.207(6) ?
O4 C13 . 1.356(4) ?
O4 C12 . 1.442(3) ?
O5 C13 . 1.202(4) ?
O6 C19 . 1.452(3) ?
O6 C16 . 1.464(4) ?
O7 C20 . 1.435(4) ?
O7 H7A . 0.83 ?
O8 C23 . 1.426(4) ?
O8 H8A . 0.83 ?
O9 C5 . 1.215(4) ?
O10 C27 . 1.360(4) ?
O10 C26 . 1.447(4) ?
O11 C27 . 1.195(4) ?
O12 C29 . 1.351(4) ?
O12 C8 . 1.451(3) ?
O13 C29 . 1.202(5) ?
C1 C24 . 1.379(7) ?
C1 C2 . 1.383(7) ?
C1 H1 . 0.94 ?
C2 C3 . 1.379(6) ?
C2 H26 . 0.94 ?
C3 C4 . 1.402(5) ?
C3 H23 . 0.94 ?
C4 C25 . 1.381(5) ?
C4 C5 . 1.481(4) ?
C6 C12 . 1.545(4) ?
C6 C7 . 1.572(4) ?
C6 H27 . 0.99 ?
C7 C8 . 1.536(4) ?
C7 C26 . 1.558(4) ?
C7 C19 . 1.580(4) ?
C8 C9 . 1.524(4) ?
C8 H36 . 0.99 ?
C9 C21 . 1.516(5) ?
C9 H5 . 0.99 ?
C10 C11 . 1.480(7) ?
C11 H2 . 0.97 ?
C11 H4 . 0.97 ?
C11 H3 . 0.97 ?
C12 C15 . 1.535(4) ?
C12 H9 . 0.99 ?
C13 C14 . 1.495(4) ?
C14 H7 . 0.97 ?
C14 H8 . 0.97 ?
C14 H6 . 0.97 ?
C15 C16 . 1.537(4) ?
C15 C23 . 1.540(4) ?
C15 H22 . 0.99 ?
C16 C18 . 1.519(4) ?
C16 C17 . 1.544(4) ?
C17 H11 . 0.97 ?
C17 H10 . 0.97 ?
C17 H12 . 0.97 ?
C18 H15 . 0.97 ?
C18 H14 . 0.97 ?
C18 H13 . 0.97 ?
C19 C23 . 1.532(4) ?
C19 C20 . 1.564(4) ?
C20 C21 . 1.524(5) ?
C20 C22 . 1.539(4) ?
C21 H17 . 0.98 ?
C21 H16 . 0.98 ?
C22 H19 . 0.97 ?
C22 H18 . 0.97 ?
C22 H20 . 0.97 ?
C23 H21 . 0.99 ?
C24 C25 . 1.391(5) ?
C24 H24 . 0.94 ?
C25 H25 . 0.94 ?
C26 H32 . 0.98 ?
C26 H31 . 0.98 ?
C27 C28 . 1.490(5) ?
C28 H30 . 0.97 ?
C28 H29 . 0.97 ?
C28 H28 . 0.97 ?
C29 C30 . 1.497(6) ?
C30 H33 . 0.97 ?
C30 H34 . 0.97 ?
C30 H35 . 0.97 ?
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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A O8 . 0.83 2.04 2.696(4) 135.1 ?
O8 H8A O13 1_455 0.83 1.94 2.715(4) 155.2 ?
C12 H9 O5 . 0.99 2.20 2.701(4) 110.0 ?
C12 H9 O10 . 0.99 2.46 3.011(4) 114.5 ?
C14 H7 O3 1_454 0.97 2.58 3.492(5) 156.1 ?
C14 H8 O11 2_646 0.97 2.41 3.366(4) 168.4 ?
C17 H12 O8 . 0.97 2.21 2.953(5) 132.2 ?
C18 H15 O1 . 0.97 2.23 3.045(4) 141.0 ?
C18 H15 O4 . 0.97 2.44 3.001(4) 116.4 ?
C22 H19 O8 . 0.97 2.51 3.099(5) 119.1 ?
C22 H18 O2 . 0.97 2.38 3.096(5) 129.8 ?
C23 H21 O10 . 0.99 2.37 3.172(4) 137.9 ?
C26 H31 O12 . 0.98 2.33 2.821(4) 110.1 ?
C28 H29 O7 2_657 0.97 2.65 3.305(4) 125.3 ?
C28 H28 O5 . 0.97 2.55 3.508(4) 170.3 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C24 C1 C2 C3 . . . . 0.5(6) ?
C1 C2 C3 C4 . . . . 0.1(6) ?
C2 C3 C4 C25 . . . . -1.1(5) ?
C2 C3 C4 C5 . . . . 178.8(3) ?
C6 O1 C5 O9 . . . . -1.2(4) ?
C6 O1 C5 C4 . . . . 177.3(2) ?
C25 C4 C5 O9 . . . . 178.1(4) ?
C3 C4 C5 O9 . . . . -1.8(5) ?
C25 C4 C5 O1 . . . . -0.3(4) ?
C3 C4 C5 O1 . . . . 179.8(3) ?
C5 O1 C6 C12 . . . . 100.1(3) ?
C5 O1 C6 C7 . . . . -133.2(3) ?
O1 C6 C7 C8 . . . . 23.8(3) ?
C12 C6 C7 C8 . . . . 149.1(2) ?
O1 C6 C7 C26 . . . . 142.3(2) ?
C12 C6 C7 C26 . . . . -92.4(3) ?
O1 C6 C7 C19 . . . . -91.7(3) ?
C12 C6 C7 C19 . . . . 33.6(3) ?
C29 O12 C8 C9 . . . . 80.9(3) ?
C29 O12 C8 C7 . . . . -151.5(3) ?
C26 C7 C8 O12 . . . . -54.3(3) ?
C6 C7 C8 O12 . . . . 62.0(3) ?
C19 C7 C8 O12 . . . . 179.8(2) ?
C26 C7 C8 C9 . . . . 70.1(3) ?
C6 C7 C8 C9 . . . . -173.6(2) ?
C19 C7 C8 C9 . . . . -55.8(3) ?
C10 O2 C9 C21 . . . . 142.3(3) ?
C10 O2 C9 C8 . . . . -95.9(4) ?
O12 C8 C9 O2 . . . . 55.9(3) ?
C7 C8 C9 O2 . . . . -66.8(3) ?
O12 C8 C9 C21 . . . . 177.5(3) ?
C7 C8 C9 C21 . . . . 54.8(3) ?
C9 O2 C10 O3 . . . . 0.2(6) ?
C9 O2 C10 C11 . . . . -179.2(4) ?
C13 O4 C12 C15 . . . . 117.6(3) ?
C13 O4 C12 C6 . . . . -112.6(3) ?
O1 C6 C12 O4 . . . . -39.1(3) ?
C7 C6 C12 O4 . . . . -164.1(2) ?
O1 C6 C12 C15 . . . . 88.6(3) ?
C7 C6 C12 C15 . . . . -36.4(3) ?
C12 O4 C13 O5 . . . . -9.4(4) ?
C12 O4 C13 C14 . . . . 170.1(2) ?
O4 C12 C15 C16 . . . . 72.0(3) ?
C6 C12 C15 C16 . . . . -53.1(4) ?
O4 C12 C15 C23 . . . . -176.5(2) ?
C6 C12 C15 C23 . . . . 58.5(3) ?
C19 O6 C16 C18 . . . . 143.3(2) ?
C19 O6 C16 C15 . . . . 20.3(3) ?
C19 O6 C16 C17 . . . . -100.6(3) ?
C12 C15 C16 O6 . . . . 71.9(3) ?
C23 C15 C16 O6 . . . . -40.4(3) ?
C12 C15 C16 C18 . . . . -45.5(4) ?
C23 C15 C16 C18 . . . . -157.8(3) ?
C12 C15 C16 C17 . . . . -170.5(3) ?
C23 C15 C16 C17 . . . . 77.2(3) ?
C16 O6 C19 C23 . . . . 7.9(3) ?
C16 O6 C19 C20 . . . . 131.5(2) ?
C16 O6 C19 C7 . . . . -106.6(2) ?
C8 C7 C19 O6 . . . . -62.3(3) ?
C26 C7 C19 O6 . . . . 175.5(2) ?
C6 C7 C19 O6 . . . . 54.9(3) ?
C8 C7 C19 C23 . . . . -175.0(2) ?
C26 C7 C19 C23 . . . . 62.8(3) ?
C6 C7 C19 C23 . . . . -57.8(3) ?
C8 C7 C19 C20 . . . . 54.4(3) ?
C26 C7 C19 C20 . . . . -67.8(3) ?
C6 C7 C19 C20 . . . . 171.6(2) ?
O6 C19 C20 O7 . . . . -49.9(3) ?
C23 C19 C20 O7 . . . . 67.2(3) ?
C7 C19 C20 O7 . . . . -166.0(2) ?
O6 C19 C20 C21 . . . . 63.5(3) ?
C23 C19 C20 C21 . . . . -179.4(2) ?
C7 C19 C20 C21 . . . . -52.6(3) ?
O6 C19 C20 C22 . . . . -169.8(3) ?
C23 C19 C20 C22 . . . . -52.8(4) ?
C7 C19 C20 C22 . . . . 74.0(4) ?
O2 C9 C21 C20 . . . . 71.1(3) ?
C8 C9 C21 C20 . . . . -50.7(4) ?
O7 C20 C21 C9 . . . . 166.3(3) ?
C22 C20 C21 C9 . . . . -78.7(3) ?
C19 C20 C21 C9 . . . . 50.1(4) ?
O6 C19 C23 O8 . . . . 89.3(3) ?
C20 C19 C23 O8 . . . . -28.2(3) ?
C7 C19 C23 O8 . . . . -158.1(2) ?
O6 C19 C23 C15 . . . . -32.3(3) ?
C20 C19 C23 C15 . . . . -149.9(2) ?
C7 C19 C23 C15 . . . . 80.3(3) ?
C12 C15 C23 O8 . . . . 163.7(2) ?
C16 C15 C23 O8 . . . . -74.9(3) ?
C12 C15 C23 C19 . . . . -76.8(3) ?
C16 C15 C23 C19 . . . . 44.6(3) ?
C2 C1 C24 C25 . . . . -0.1(6) ?
C3 C4 C25 C24 . . . . 1.4(5) ?
C5 C4 C25 C24 . . . . -178.5(3) ?
C1 C24 C25 C4 . . . . -0.8(6) ?
C27 O10 C26 C7 . . . . -118.0(3) ?
C8 C7 C26 O10 . . . . 152.3(2) ?
C6 C7 C26 O10 . . . . 34.6(3) ?
C19 C7 C26 O10 . . . . -87.6(3) ?
C26 O10 C27 O11 . . . . -0.5(5) ?
C26 O10 C27 C28 . . . . 178.1(3) ?
C8 O12 C29 O13 . . . . 2.0(5) ?
C8 O12 C29 C30 . . . . -177.4(3) ?
