#------------------------------------------------------------------------------
#$Date: 2023-06-06 08:35:09 +0300 (Tue, 06 Jun 2023) $
#$Revision: 284387 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022747
loop_
_publ_author_name
'Khalilov, Ali N.'
'Khrustalev, Victor N.'
'Aleksandrova, Larissa V.'
'Akkurt, Mehmet'
'Rzayev, Rovnag M.'
'Bhattarai, Ajaya'
'Mamedov, İbrahim G'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,2'-[(3,5-di-tert-butyl-4-hy-droxy-phen-yl)methanedi-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one).
;
_journal_coeditor_code           ZN2027
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              436
_journal_page_last               440
_journal_paper_doi               10.1107/S2056989023003171
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C31 H44 O5'
_chemical_formula_moiety         'C31 H44 O5'
_chemical_formula_sum            'C31 H44 O5'
_chemical_formula_weight         496.66
_chemical_name_systematic
2,2'-[(3,5-Di-tert-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.4293(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.40591(9)
_cell_length_b                   10.98934(10)
_cell_length_c                   20.58063(17)
_cell_measurement_reflns_used    41183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.753
_cell_measurement_theta_min      3.578
_cell_volume                     2775.50(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61789
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.899
_diffrn_reflns_theta_min         3.602
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0386
_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)+(0.0581P)²+0.9674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                5540
_reflns_number_total             5870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zn2027sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022747.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022747
_cod_database_fobs_code          2022747
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.896
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.67352(6) 0.68092(7) 0.79581(4) 0.02223(17) Uani d 1 . .
H H1O 0.7151(15) 0.6706(16) 0.7621(9) 0.046(5) Uiso d 1 . .
O O2 0.39003(6) 0.48506(8) 0.65828(4) 0.02641(18) Uani d 1 . .
O O3 0.47791(6) 0.57142(7) 0.55974(4) 0.02175(17) Uani d 1 . .
H H3O 0.4532(15) 0.5356(17) 0.5969(9) 0.049(5) Uiso d 1 . .
O O4 0.79022(6) 0.69306(7) 0.69970(3) 0.01951(16) Uani d 1 . .
O O5 0.99582(6) 0.26695(8) 0.81386(4) 0.02279(17) Uani d 1 . .
H H5O 1.0464(15) 0.2572(16) 0.7907(9) 0.041(4) Uiso d 1 . .
C C1 0.61903(8) 0.51072(9) 0.68241(5) 0.0160(2) Uani d 1 . .
H H1 0.5758 0.4455 0.6566 0.019 Uiso calc 1 . .
C C2 0.54278(8) 0.56043(9) 0.72776(5) 0.0171(2) Uani d 1 . .
C C3 0.57463(8) 0.63356(9) 0.78073(5) 0.0186(2) Uani d 1 . .
C C4 0.50033(9) 0.66692(11) 0.82932(6) 0.0245(2) Uani d 1 . .
H H4A 0.4701 0.7491 0.8186 0.029 Uiso calc 1 . .
H H4B 0.5435 0.6707 0.8737 0.029 Uiso calc 1 . .
C C5 0.40583(9) 0.57748(10) 0.83053(5) 0.0217(2) Uani d 1 . .
C C6 0.35058(9) 0.56319(12) 0.75965(6) 0.0265(2) Uani d 1 . .
H H6A 0.2947 0.4985 0.7579 0.032 Uiso calc 1 . .
H H6B 0.3127 0.6401 0.7454 0.032 Uiso calc 1 . .
C C7 0.42799(9) 0.53188(10) 0.71194(5) 0.0211(2) Uani d 1 . .
C C8 0.32572(10) 0.62886(12) 0.87359(6) 0.0307(3) Uani d 1 . .
H H8A 0.3632 0.6401 0.9185 0.046 Uiso calc 1 . .
H H8B 0.2650 0.5719 0.8739 0.046 Uiso calc 1 . .
H H8C 0.2977 0.7073 0.8559 0.046 Uiso calc 1 . .
C C9 0.44652(10) 0.45389(12) 0.85835(6) 0.0304(3) Uani d 1 . .
H H9A 0.4965 0.4189 0.8307 0.046 Uiso calc 1 . .
H H9B 0.3844 0.3991 0.8590 0.046 Uiso calc 1 . .
H H9C 0.4848 0.4646 0.9031 0.046 Uiso calc 1 . .
C C10 0.64598(8) 0.60075(9) 0.63062(5) 0.0162(2) Uani d 1 . .
C C11 0.57732(8) 0.61877(9) 0.57293(5) 0.0176(2) Uani d 1 . .
C C12 0.60567(8) 0.69745(10) 0.51805(5) 0.0197(2) Uani d 1 . .
H H12A 0.5757 0.7800 0.5224 0.024 Uiso calc 1 . .
H H12B 0.5709 0.6634 0.4756 0.024 Uiso calc 1 . .
C C13 0.72887(8) 0.70697(10) 0.51767(5) 0.0192(2) Uani d 1 . .
C C14 0.78192(8) 0.74319(10) 0.58701(5) 0.0193(2) Uani d 1 . .
H H14A 0.8614 0.7292 0.5905 0.023 Uiso calc 1 . .
H H14B 0.7707 0.8315 0.5926 0.023 Uiso calc 1 . .
C C15 0.74074(8) 0.67709(9) 0.64281(5) 0.0169(2) Uani d 1 . .
C C16 0.75463(10) 0.80530(11) 0.46958(6) 0.0266(2) Uani d 1 . .
H H16A 0.7221 0.8826 0.4804 0.040 Uiso calc 1 . .
H H16B 0.7244 0.7814 0.4247 0.040 Uiso calc 1 . .
H H16C 0.8338 0.8148 0.4728 0.040 Uiso calc 1 . .
C C17 0.77368(9) 0.58492(10) 0.49695(5) 0.0231(2) Uani d 1 . .
H H17A 0.8532 0.5899 0.5002 0.035 Uiso calc 1 . .
H H17B 0.7422 0.5667 0.4515 0.035 Uiso calc 1 . .
H H17C 0.7543 0.5202 0.5259 0.035 Uiso calc 1 . .
C C18 0.72031(8) 0.44419(9) 0.71819(5) 0.0169(2) Uani d 1 . .
C C19 0.80443(8) 0.41235(9) 0.68346(5) 0.0176(2) Uani d 1 . .
H H19 0.7982 0.4341 0.6384 0.021 Uiso calc 1 . .
C C20 0.89755(8) 0.34983(9) 0.71204(5) 0.0174(2) Uani d 1 . .
C C21 0.90520(8) 0.32072(9) 0.77939(5) 0.0177(2) Uani d 1 . .
C C22 0.82019(8) 0.34622(9) 0.81580(5) 0.0175(2) Uani d 1 . .
C C23 0.72883(8) 0.40755(9) 0.78330(5) 0.0177(2) Uani d 1 . .
H H23 0.6702 0.4248 0.8068 0.021 Uiso calc 1 . .
C C24 0.98864(9) 0.31798(10) 0.67141(5) 0.0206(2) Uani d 1 . .
C C25 0.95624(10) 0.35071(13) 0.59845(5) 0.0307(3) Uani d 1 . .
H H25A 0.8885 0.3087 0.5811 0.046 Uiso calc 1 . .
H H25B 1.0142 0.3255 0.5738 0.046 Uiso calc 1 . .
H H25C 0.9454 0.4388 0.5941 0.046 Uiso calc 1 . .
C C26 1.09148(9) 0.39337(11) 0.69613(6) 0.0249(2) Uani d 1 . .
H H26A 1.0742 0.4803 0.6916 0.037 Uiso calc 1 . .
H H26B 1.1491 0.3734 0.6700 0.037 Uiso calc 1 . .
H H26C 1.1164 0.3743 0.7424 0.037 Uiso calc 1 . .
C C27 1.01253(9) 0.17986(11) 0.67306(6) 0.0249(2) Uani d 1 . .
H H27A 1.0304 0.1529 0.7188 0.037 Uiso calc 1 . .
H H27B 1.0742 0.1632 0.6496 0.037 Uiso calc 1 . .
H H27C 0.9481 0.1359 0.6519 0.037 Uiso calc 1 . .
C C28 0.82892(9) 0.31386(10) 0.88945(5) 0.0190(2) Uani d 1 . .
C C29 0.72191(9) 0.33977(11) 0.91629(5) 0.0248(2) Uani d 1 . .
H H29A 0.7048 0.4267 0.9118 0.037 Uiso calc 1 . .
H H29B 0.7299 0.3167 0.9628 0.037 Uiso calc 1 . .
H H29C 0.6628 0.2924 0.8914 0.037 Uiso calc 1 . .
C C30 0.85384(9) 0.17769(10) 0.90225(5) 0.0221(2) Uani d 1 . .
H H30A 0.7966 0.1284 0.8769 0.033 Uiso calc 1 . .
H H30B 0.8564 0.1604 0.9492 0.033 Uiso calc 1 . .
H H30C 0.9244 0.1578 0.8888 0.033 Uiso calc 1 . .
C C31 0.91838(9) 0.39252(10) 0.92908(5) 0.0235(2) Uani d 1 . .
H H31A 0.9879 0.3783 0.9130 0.035 Uiso calc 1 . .
H H31B 0.9254 0.3705 0.9757 0.035 Uiso calc 1 . .
H H31C 0.8987 0.4787 0.9237 0.035 Uiso calc 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0608
1 1 -1 0.0867
-1 -1 1 0.1110
0 -1 1 0.0893
0 0 1 0.0957
0 0 -1 0.0957
1 0 0 0.1502
1 -1 0 0.1080
2 -6 -6 0.0947
0 6 6 0.1089
-3 3 12 0.0747
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
C3 O1 H1O . . 111.9(11) ?
C11 O3 H3O . . 113.4(11) ?
C21 O5 H5O . . 112.4(12) ?
C2 C1 C10 . . 114.48(8) ?
C2 C1 C18 . . 114.35(8) ?
C10 C1 C18 . . 113.17(8) ?
C2 C1 H1 . . 104.4 ?
C10 C1 H1 . . 104.4 ?
C18 C1 H1 . . 104.4 ?
C3 C2 C7 . . 117.84(9) ?
C3 C2 C1 . . 124.54(9) ?
C7 C2 C1 . . 117.58(9) ?
O1 C3 C2 . . 124.54(9) ?
O1 C3 C4 . . 112.67(9) ?
C2 C3 C4 . . 122.78(10) ?
C3 C4 C5 . . 113.58(9) ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4B . . 108.9 ?
C5 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C6 C5 C9 . . 110.09(10) ?
C6 C5 C4 . . 106.73(9) ?
C9 C5 C4 . . 111.35(9) ?
C6 C5 C8 . . 110.61(9) ?
C9 C5 C8 . . 108.47(9) ?
C4 C5 C8 . . 109.60(10) ?
C7 C6 C5 . . 113.92(9) ?
C7 C6 H6A . . 108.8 ?
C5 C6 H6A . . 108.8 ?
C7 C6 H6B . . 108.8 ?
C5 C6 H6B . . 108.8 ?
H6A C6 H6B . . 107.7 ?
O2 C7 C2 . . 121.33(10) ?
O2 C7 C6 . . 118.45(10) ?
C2 C7 C6 . . 120.18(10) ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C5 C9 H9A . . 109.5 ?
C5 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C5 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 117.13(9) ?
C11 C10 C1 . . 121.77(9) ?
C15 C10 C1 . . 120.93(8) ?
O3 C11 C10 . . 124.11(9) ?
O3 C11 C12 . . 112.55(8) ?
C10 C11 C12 . . 123.32(9) ?
C11 C12 C13 . . 112.71(8) ?
C11 C12 H12A . . 109.1 ?
C13 C12 H12A . . 109.0 ?
C11 C12 H12B . . 109.0 ?
C13 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.8 ?
C16 C13 C12 . . 110.75(9) ?
C16 C13 C14 . . 108.46(9) ?
C12 C13 C14 . . 107.76(8) ?
C16 C13 C17 . . 108.58(9) ?
C12 C13 C17 . . 110.09(9) ?
C14 C13 C17 . . 111.20(8) ?
C15 C14 C13 . . 115.84(9) ?
C15 C14 H14A . . 108.3 ?
C13 C14 H14A . . 108.3 ?
C15 C14 H14B . . 108.3 ?
C13 C14 H14B . . 108.3 ?
H14A C14 H14B . . 107.4 ?
O4 C15 C10 . . 121.45(9) ?
O4 C15 C14 . . 118.02(9) ?
C10 C15 C14 . . 120.51(9) ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 117.75(9) ?
C23 C18 C1 . . 122.62(9) ?
C19 C18 C1 . . 119.51(9) ?
C18 C19 C20 . . 122.87(9) ?
C18 C19 H19 . . 118.6 ?
C20 C19 H19 . . 118.6 ?
C19 C20 C21 . . 117.18(9) ?
C19 C20 C24 . . 120.65(9) ?
C21 C20 C24 . . 122.14(9) ?
O5 C21 C22 . . 115.54(9) ?
O5 C21 C20 . . 122.49(9) ?
C22 C21 C20 . . 121.96(9) ?
C23 C22 C21 . . 117.25(9) ?
C23 C22 C28 . . 120.95(9) ?
C21 C22 C28 . . 121.73(9) ?
C18 C23 C22 . . 122.82(9) ?
C18 C23 H23 . . 118.6 ?
C22 C23 H23 . . 118.6 ?
C25 C24 C20 . . 111.64(9) ?
C25 C24 C26 . . 106.33(9) ?
C20 C24 C26 . . 109.60(9) ?
C25 C24 C27 . . 105.83(9) ?
C20 C24 C27 . . 111.38(9) ?
C26 C24 C27 . . 111.91(9) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C31 . . 107.37(9) ?
C29 C28 C30 . . 106.28(9) ?
C31 C28 C30 . . 110.04(9) ?
C29 C28 C22 . . 111.71(8) ?
C31 C28 C22 . . 109.34(8) ?
C30 C28 C22 . . 111.97(8) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C28 C31 H31A . . 109.5 ?
C28 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C28 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 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 C3 . 1.3268(13) ?
O1 H1O . 0.930(19) ?
O2 C7 . 1.2466(14) ?
O3 C11 . 1.3293(13) ?
O3 H3O . 0.950(19) ?
O4 C15 . 1.2521(12) ?
O5 C21 . 1.3720(12) ?
O5 H5O . 0.848(19) ?
C1 C2 . 1.5241(14) ?
C1 C10 . 1.5270(14) ?
C1 C18 . 1.5442(13) ?
C1 H1 . 1.0000 ?
C2 C3 . 1.3654(15) ?
C2 C7 . 1.4479(14) ?
C3 C4 . 1.5015(14) ?
C4 C5 . 1.5329(15) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.5262(16) ?
C5 C9 . 1.5305(15) ?
C5 C8 . 1.5329(15) ?
C6 C7 . 1.5104(15) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C11 . 1.3703(14) ?
C10 C15 . 1.4361(14) ?
C11 C12 . 1.5044(14) ?
C12 C13 . 1.5332(14) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C16 . 1.5305(15) ?
C13 C14 . 1.5338(14) ?
C13 C17 . 1.5360(15) ?
C14 C15 . 1.5098(14) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C23 . 1.3882(14) ?
C18 C19 . 1.3931(14) ?
C19 C20 . 1.3977(14) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.4121(14) ?
C20 C24 . 1.5414(14) ?
C21 C22 . 1.4085(14) ?
C22 C23 . 1.4014(14) ?
C22 C28 . 1.5453(13) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.5390(14) ?
C24 C26 . 1.5436(16) ?
C24 C27 . 1.5459(16) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 C29 . 1.5373(14) ?
C28 C31 . 1.5423(15) ?
C28 C30 . 1.5429(14) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
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
O1 H1O O4 . 0.930(19) 1.711(19) 2.6201(11) 164.7(17)
O3 H3O O2 . 0.950(19) 1.68(2) 2.6174(11) 170.3(17)
O5 H5O O4 2_746 0.848(19) 2.128(18) 2.8285(11) 139.7(16)
C14 H14A O5 2_756 0.99 2.48 3.1912(12) 128.3
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
C10 C1 C2 C3 . . . . -80.31(12) ?
C18 C1 C2 C3 . . . . 52.59(13) ?
C10 C1 C2 C7 . . . . 97.16(11) ?
C18 C1 C2 C7 . . . . -129.95(9) ?
C7 C2 C3 O1 . . . . -170.29(10) ?
C1 C2 C3 O1 . . . . 7.17(16) ?
C7 C2 C3 C4 . . . . 10.96(15) ?
C1 C2 C3 C4 . . . . -171.58(9) ?
O1 C3 C4 C5 . . . . -156.69(9) ?
C2 C3 C4 C5 . . . . 22.20(15) ?
C3 C4 C5 C6 . . . . -51.77(12) ?
C3 C4 C5 C9 . . . . 68.40(12) ?
C3 C4 C5 C8 . . . . -171.58(9) ?
C9 C5 C6 C7 . . . . -69.22(12) ?
C4 C5 C6 C7 . . . . 51.76(13) ?
C8 C5 C6 C7 . . . . 170.91(10) ?
C3 C2 C7 O2 . . . . 166.72(10) ?
C1 C2 C7 O2 . . . . -10.92(15) ?
C3 C2 C7 C6 . . . . -10.86(15) ?
C1 C2 C7 C6 . . . . 171.50(9) ?
C5 C6 C7 O2 . . . . 159.86(10) ?
C5 C6 C7 C2 . . . . -22.50(15) ?
C2 C1 C10 C11 . . . . -82.41(12) ?
C18 C1 C10 C11 . . . . 144.14(9) ?
C2 C1 C10 C15 . . . . 92.66(11) ?
C18 C1 C10 C15 . . . . -40.79(12) ?
C15 C10 C11 O3 . . . . -167.64(9) ?
C1 C10 C11 O3 . . . . 7.61(15) ?
C15 C10 C11 C12 . . . . 10.77(15) ?
C1 C10 C11 C12 . . . . -173.97(9) ?
O3 C11 C12 C13 . . . . -155.18(9) ?
C10 C11 C12 C13 . . . . 26.24(14) ?
C11 C12 C13 C16 . . . . -169.61(9) ?
C11 C12 C13 C14 . . . . -51.12(11) ?
C11 C12 C13 C17 . . . . 70.30(11) ?
C16 C13 C14 C15 . . . . 163.76(9) ?
C12 C13 C14 C15 . . . . 43.82(12) ?
C17 C13 C14 C15 . . . . -76.92(11) ?
C11 C10 C15 O4 . . . . 159.09(10) ?
C1 C10 C15 O4 . . . . -16.20(15) ?
C11 C10 C15 C14 . . . . -19.37(14) ?
C1 C10 C15 C14 . . . . 165.34(9) ?
C13 C14 C15 O4 . . . . 171.74(9) ?
C13 C14 C15 C10 . . . . -9.75(14) ?
C2 C1 C18 C23 . . . . 14.42(14) ?
C10 C1 C18 C23 . . . . 147.93(10) ?
C2 C1 C18 C19 . . . . -169.61(9) ?
C10 C1 C18 C19 . . . . -36.10(13) ?
C23 C18 C19 C20 . . . . -2.46(15) ?
C1 C18 C19 C20 . . . . -178.62(9) ?
C18 C19 C20 C21 . . . . -1.08(15) ?
C18 C19 C20 C24 . . . . -179.42(10) ?
C19 C20 C21 O5 . . . . -175.48(9) ?
C24 C20 C21 O5 . . . . 2.84(16) ?
C19 C20 C21 C22 . . . . 3.91(15) ?
C24 C20 C21 C22 . . . . -177.77(10) ?
O5 C21 C22 C23 . . . . 176.38(9) ?
C20 C21 C22 C23 . . . . -3.06(15) ?
O5 C21 C22 C28 . . . . -0.72(14) ?
C20 C21 C22 C28 . . . . 179.85(9) ?
C19 C18 C23 C22 . . . . 3.40(15) ?
C1 C18 C23 C22 . . . . 179.43(9) ?
C21 C22 C23 C18 . . . . -0.72(15) ?
C28 C22 C23 C18 . . . . 176.40(10) ?
C19 C20 C24 C25 . . . . -6.12(15) ?
C21 C20 C24 C25 . . . . 175.62(10) ?
C19 C20 C24 C26 . . . . 111.43(11) ?
C21 C20 C24 C26 . . . . -66.83(13) ?
C19 C20 C24 C27 . . . . -124.18(10) ?
C21 C20 C24 C27 . . . . 57.56(13) ?
C23 C22 C28 C29 . . . . 8.36(14) ?
C21 C22 C28 C29 . . . . -174.66(10) ?
C23 C22 C28 C31 . . . . -110.35(11) ?
C21 C22 C28 C31 . . . . 66.63(12) ?
C23 C22 C28 C30 . . . . 127.43(10) ?
C21 C22 C28 C30 . . . . -55.59(13) ?
