##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_journal_date_recd_electronic     2014-12-15
_journal_date_accepted     2014-12-31
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue      2
_journal_page_first     o92
_journal_page_last     o93
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2056989014028278
_journal_coeditor_code     SU5049
_publ_contact_author_name     'Thies Thiemann'
_publ_contact_author_address
;
Al Ain, Abu Dhabi, United Arab Emirates
;
_publ_contact_author_email     thies@uaeu.ac.ae
_publ_contact_author_fax     '0097137671291'
_publ_contact_author_phone     '00971566925943'
_publ_section_title
;
Crystal structure of cholest-5-en-3β-yl
3-(2,4-dimethoxy-3-methylphenyl)prop-2-enoate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bugenhagen, Bernhard' .
;
Institute of Inorganic Chemistry
University of Hamburg
Hamburg
Germany
;
    'Munk, Ariane' .
;
Institute of Organic Chemistry
University of Hamburg
Hamburg
Germany
;
    'Vill, Volkmar' .
;
Institute of Organic Chemistry
University of Hamburg
Hamburg
Germany
;
    'Al Jasem, Yosef' .
;
Department of Chemical Engineering
United Arab Emirates University
Al Ain
Abu Dhabi
;
    'Thiemann, Thies' .
;
Department of Chemistry
United Arab Emirates University
Al Ain
Abu Dhabi
;
_publ_section_synopsis     .
_database_code_depnum_ccdc_archive     'CCDC 884045'
_chemical_name_systematic
;
Cholest-5-en-3β-yl 3-(2,4-dimethoxy-3-methylphenyl)prop-2-enoate
;
_chemical_name_common     'Cholesteryl 2,4-dimethoxy-3-methylcinnamate'
_chemical_formula_moiety     'C39 H58 O4'
_chemical_formula_sum     'C39 H58 O4'
_chemical_formula_iupac     'C39 H58 O4'
_chemical_formula_weight     590.85
_chemical_melting_point     503
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P 21 21 21'
_space_group_name_Hall     'P 2ac 2ab'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 'x, y, z'
    2 '-x+1/2, -y, z+1/2'
    3 'x+1/2, -y+1/2, -z'
    4 '-x, y+1/2, -z+1/2'
_cell_length_a     9.4626(6)
_cell_length_b     12.2687(8)
_cell_length_c     29.6074(18)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3437.2(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4605
_cell_measurement_theta_min     2.260
_cell_measurement_theta_max     20.431
_cell_measurement_temperature     100
_exptl_crystal_description     needle
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.07
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.142
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1296
_exptl_absorpt_coefficient_mu     0.072
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_absorpt_correction_T_min     0.7018
_exptl_absorpt_correction_T_max     0.7457
_exptl_special_details     ?
_diffrn_ambient_temperature     100
_diffrn_radiation_type     'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'multi-layer'
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_detector_area_resol_mean     8
_diffrn_reflns_number     33550
_diffrn_reflns_av_R_equivalents     0.0522
_diffrn_reflns_theta_min     2.16
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -38
_diffrn_reflns_limit_l_max     38
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     4399
_reflns_number_gt     3563
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0634
_refine_ls_R_factor_gt     0.0459
_refine_ls_wR_factor_gt     0.1010
_refine_ls_wR_factor_ref     0.1120
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_restrained_S_all     1.030
_refine_ls_number_reflns     4399
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0454P)²+1.4494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.562
_refine_diff_density_min     -0.203
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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 0.0000
                         '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' 0.0106 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.3236(3) 0.9302(2) 0.48990(8) 0.0265(6) Uani d . 1 1 . .
    C C10 0.4360(3) 0.8630(2) 0.46390(8) 0.0231(6) Uani d . 1 1 . .
    C C11 0.3496(3) 0.9329(2) 0.38602(8) 0.0275(6) Uani d . 1 1 . .
    C C12 0.3055(3) 0.9041(2) 0.33754(8) 0.0278(6) Uani d . 1 1 . .
    C C13 0.4131(3) 0.8268(2) 0.31576(8) 0.0228(6) Uani d . 1 1 . .
    C C14 0.4170(3) 0.7240(2) 0.34577(8) 0.0242(6) Uani d . 1 1 . .
    C C15 0.5026(3) 0.6419(2) 0.31835(8) 0.0264(6) Uani d . 1 1 . .
    C C16 0.4683(3) 0.6701(2) 0.26855(8) 0.0267(6) Uani d . 1 1 . .
    C C17 0.3738(3) 0.7732(2) 0.26950(8) 0.0239(6) Uani d . 1 1 . .
    C C18 0.5575(3) 0.8817(2) 0.31194(9) 0.0260(6) Uani d . 1 1 . .
    C C19 0.5755(3) 0.9279(2) 0.45997(9) 0.0286(6) Uani d . 1 1 . .
    C C2 0.3567(3) 0.9469(2) 0.54015(9) 0.0284(6) Uani d . 1 1 . .
    C C20 0.3855(3) 0.8421(2) 0.22638(8) 0.0235(6) Uani d . 1 1 . .
    C C21 0.2799(3) 0.9367(2) 0.22650(9) 0.0283(6) Uani d . 1 1 . .
    C C22 0.3674(3) 0.7725(2) 0.18347(8) 0.0280(6) Uani d . 1 1 . .
    C C23 0.4106(3) 0.8306(2) 0.14017(8) 0.0319(7) Uani d . 1 1 . .
    C C24 0.4104(4) 0.7584(2) 0.09850(8) 0.0345(7) Uani d . 1 1 . .
    C C25 0.4636(4) 0.8142(3) 0.05567(9) 0.0349(7) Uani d . 1 1 . .
    C C26 0.6193(4) 0.8428(3) 0.05855(11) 0.0492(9) Uani d . 1 1 . .
    C C27 0.4329(6) 0.7462(4) 0.01422(10) 0.0776(16) Uani d . 1 1 . .
    C C28 0.4001(3) 0.7813(2) 0.64075(9) 0.0253(6) Uani d . 1 1 . .
    C C29 0.4332(3) 0.8217(2) 0.68646(8) 0.0256(6) Uani d . 1 1 . .
    C C3 0.3759(3) 0.8379(2) 0.56332(8) 0.0256(6) Uani d . 1 1 . .
    C C30 0.4294(3) 0.7554(2) 0.72230(8) 0.0224(5) Uani d . 1 1 . .
    C C31 0.4576(3) 0.7846(2) 0.76936(8) 0.0225(5) Uani d . 1 1 . .
    C C32 0.4539(3) 0.7051(2) 0.80346(8) 0.0215(5) Uani d . 1 1 . .
    C C33 0.4829(3) 0.7288(2) 0.84855(8) 0.0231(6) Uani d . 1 1 . .
    C C34 0.5126(3) 0.8372(2) 0.85963(8) 0.0239(6) Uani d . 1 1 . .
    C C35 0.5165(3) 0.9187(2) 0.82683(8) 0.0252(6) Uani d . 1 1 . .
    C C36 0.4898(3) 0.8915(2) 0.78239(8) 0.0257(6) Uani d . 1 1 . .
    C C37 0.2873(3) 0.5625(3) 0.80063(10) 0.0344(7) Uani d . 1 1 . .
    C C38 0.4917(3) 0.6416(2) 0.88433(8) 0.0287(6) Uani d . 1 1 . .
    C C39 0.5834(4) 0.9622(2) 0.91719(10) 0.0398(8) Uani d . 1 1 . .
    C C4 0.4913(3) 0.7723(2) 0.54083(8) 0.0263(6) Uani d . 1 1 . .
    C C5 0.4638(3) 0.7582(2) 0.49066(8) 0.0239(6) Uani d . 1 1 . .
    C C6 0.4669(3) 0.6604(2) 0.47162(8) 0.0259(6) Uani d . 1 1 . .
    C C7 0.4521(3) 0.6396(2) 0.42197(8) 0.0290(6) Uani d . 1 1 . .
    C C8 0.4648(3) 0.7443(2) 0.39412(8) 0.0233(6) Uani d . 1 1 . .
    C C9 0.3748(3) 0.8333(2) 0.41646(8) 0.0238(6) Uani d . 1 1 . .
    H H11A 0.2749 0.9788 0.3998 0.033 Uiso calc R 1 1 . .
    H H11B 0.4373 0.9768 0.3849 0.033 Uiso calc R 1 1 . .
    H H12A 0.2113 0.8690 0.3379 0.033 Uiso calc R 1 1 . .
    H H12B 0.2984 0.9716 0.3194 0.033 Uiso calc R 1 1 . .
    H H14 0.3181 0.6954 0.3474 0.029 Uiso calc R 1 1 . .
    H H15A 0.4737 0.5663 0.3256 0.032 Uiso calc R 1 1 . .
    H H15B 0.6050 0.6499 0.3245 0.032 Uiso calc R 1 1 . .
    H H16A 0.5563 0.6846 0.2515 0.032 Uiso calc R 1 1 . .
    H H16B 0.4178 0.6089 0.2539 0.032 Uiso calc R 1 1 . .
    H H17 0.2736 0.7480 0.2718 0.029 Uiso calc R 1 1 . .
    H H18A 0.5943 0.8968 0.3422 0.039 Uiso calc R 1 1 . .
    H H18B 0.5479 0.9503 0.2952 0.039 Uiso calc R 1 1 . .
    H H18C 0.6228 0.8334 0.2959 0.039 Uiso calc R 1 1 . .
    H H19A 0.6409 0.8888 0.4400 0.043 Uiso calc R 1 1 . .
    H H19B 0.6181 0.9356 0.4900 0.043 Uiso calc R 1 1 . .
    H H19C 0.5560 1.0002 0.4474 0.043 Uiso calc R 1 1 . .
    H H1A 0.3144 1.0025 0.4754 0.032 Uiso calc R 1 1 . .
    H H1B 0.2312 0.8929 0.4872 0.032 Uiso calc R 1 1 . .
    H H20 0.4826 0.8742 0.2256 0.028 Uiso calc R 1 1 . .
    H H21A 0.1861 0.9095 0.2349 0.042 Uiso calc R 1 1 . .
    H H21B 0.2756 0.9693 0.1963 0.042 Uiso calc R 1 1 . .
    H H21C 0.3103 0.9919 0.2484 0.042 Uiso calc R 1 1 . .
    H H22A 0.4247 0.7054 0.1866 0.034 Uiso calc R 1 1 . .
    H H22B 0.2671 0.7503 0.1809 0.034 Uiso calc R 1 1 . .
    H H23A 0.3453 0.8924 0.1350 0.038 Uiso calc R 1 1 . .
    H H23B 0.5066 0.8611 0.1443 0.038 Uiso calc R 1 1 . .
    H H24A 0.3128 0.7323 0.0932 0.041 Uiso calc R 1 1 . .
    H H24B 0.4702 0.6938 0.1045 0.041 Uiso calc R 1 1 . .
    H H25 0.4103 0.8841 0.0524 0.042 Uiso calc R 1 1 . .
    H H26A 0.6355 0.8900 0.0847 0.074 Uiso calc R 1 1 . .
    H H26B 0.6480 0.8809 0.0310 0.074 Uiso calc R 1 1 . .
    H H26C 0.6748 0.7758 0.0618 0.074 Uiso calc R 1 1 . .
    H H27A 0.4889 0.6790 0.0153 0.116 Uiso calc R 1 1 . .
    H H27B 0.4578 0.7876 -0.0129 0.116 Uiso calc R 1 1 . .
    H H27C 0.3321 0.7278 0.0134 0.116 Uiso calc R 1 1 . .
    H H29 0.4576 0.8961 0.6905 0.031 Uiso calc R 1 1 . .
    H H2A 0.4440 0.9907 0.5433 0.034 Uiso calc R 1 1 . .
    H H2B 0.2784 0.9873 0.5547 0.034 Uiso calc R 1 1 . .
    H H3 0.2851 0.7962 0.5622 0.031 Uiso calc R 1 1 . .
    H H30 0.4059 0.6813 0.7166 0.027 Uiso calc R 1 1 . .
    H H35 0.5372 0.9919 0.8349 0.030 Uiso calc R 1 1 . .
    H H36 0.4935 0.9469 0.7600 0.031 Uiso calc R 1 1 . .
    H H37A 0.2203 0.6075 0.7836 0.052 Uiso calc R 1 1 . .
    H H37B 0.2683 0.5697 0.8330 0.052 Uiso calc R 1 1 . .
    H H37C 0.2767 0.4860 0.7917 0.052 Uiso calc R 1 1 . .
    H H38A 0.5758 0.6538 0.9030 0.043 Uiso calc R 1 1 . .
    H H38B 0.4981 0.5699 0.8699 0.043 Uiso calc R 1 1 . .
    H H38C 0.4071 0.6445 0.9034 0.043 Uiso calc R 1 1 . .
    H H39A 0.6663 0.9831 0.8994 0.060 Uiso calc R 1 1 . .
    H H39B 0.6076 0.9631 0.9494 0.060 Uiso calc R 1 1 . .
    H H39C 0.5063 1.0137 0.9115 0.060 Uiso calc R 1 1 . .
    H H4A 0.4973 0.6997 0.5553 0.032 Uiso calc R 1 1 . .
    H H4B 0.5830 0.8096 0.5452 0.032 Uiso calc R 1 1 . .
    H H6 0.4794 0.5991 0.4908 0.031 Uiso calc R 1 1 . .
    H H7A 0.3591 0.6056 0.4160 0.035 Uiso calc R 1 1 . .
    H H7B 0.5262 0.5877 0.4123 0.035 Uiso calc R 1 1 . .
    H H8 0.5659 0.7682 0.3939 0.028 Uiso calc R 1 1 . .
    H H9 0.2799 0.8001 0.4220 0.029 Uiso calc R 1 1 . .
    O O1 0.4114(2) 0.86254(15) 0.61032(6) 0.0278(4) Uani d . 1 1 . .
    O O2 0.3647(2) 0.68939(15) 0.63125(6) 0.0299(5) Uani d . 1 1 . .
    O O3 0.4279(2) 0.59773(14) 0.79131(6) 0.0237(4) Uani d . 1 1 . .
    O O4 0.5397(2) 0.85517(14) 0.90460(6) 0.0304(5) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 . 1.463(3) ?
    O1 C28 . 1.348(3) ?
    O2 C28 . 1.210(3) ?
    C3 H3 . 1.0000 ?
    C3 C4 . 1.511(4) ?
    C3 C2 . 1.514(4) ?
    C30 H30 . 0.9500 ?
    C30 C29 . 1.338(3) ?
    C30 C31 . 1.463(3) ?
    C34 C33 . 1.399(4) ?
    C34 C35 . 1.394(4) ?
    C34 O4 . 1.374(3) ?
    C8 H8 . 1.0000 ?
    C8 C14 . 1.522(3) ?
    C8 C7 . 1.531(3) ?
    C8 C9 . 1.535(4) ?
    C14 H14 . 1.0000 ?
    C14 C15 . 1.526(4) ?
    C14 C13 . 1.544(4) ?
    C28 C29 . 1.475(4) ?
    C29 H29 . 0.9500 ?
    C15 H15A . 0.9900 ?
    C15 H15B . 0.9900 ?
    C15 C16 . 1.549(3) ?
    C7 H7A . 0.9900 ?
    C7 H7B . 0.9900 ?
    C7 C6 . 1.499(3) ?
    C6 H6 . 0.9500 ?
    C6 C5 . 1.326(4) ?
    C31 C36 . 1.401(4) ?
    C31 C32 . 1.404(3) ?
    C33 C32 . 1.394(3) ?
    C33 C38 . 1.508(4) ?
    C20 H20 . 1.0000 ?
    C20 C17 . 1.535(3) ?
    C20 C21 . 1.532(4) ?
    C20 C22 . 1.540(3) ?
    C13 C17 . 1.564(3) ?
    C13 C12 . 1.534(4) ?
    C13 C18 . 1.527(4) ?
    C35 H35 . 0.9500 ?
    C35 C36 . 1.381(3) ?
    C16 H16A . 0.9900 ?
    C16 H16B . 0.9900 ?
    C16 C17 . 1.549(4) ?
    C36 H36 . 0.9500 ?
    C25 H25 . 1.0000 ?
    C25 C24 . 1.526(4) ?
    C25 C26 . 1.516(5) ?
    C25 C27 . 1.512(4) ?
    C9 H9 . 1.0000 ?
    C9 C10 . 1.562(3) ?
    C9 C11 . 1.537(3) ?
    C32 O3 . 1.388(3) ?
    C10 C1 . 1.550(4) ?
    C10 C5 . 1.533(4) ?
    C10 C19 . 1.546(4) ?
    C17 H17 . 1.0000 ?
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C1 C2 . 1.534(3) ?
    C5 C4 . 1.518(3) ?
    C21 H21A . 0.9800 ?
    C21 H21B . 0.9800 ?
    C21 H21C . 0.9800 ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    C12 C11 . 1.536(4) ?
    C22 H22A . 0.9900 ?
    C22 H22B . 0.9900 ?
    C22 C23 . 1.523(4) ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C24 H24A . 0.9900 ?
    C24 H24B . 0.9900 ?
    C24 C23 . 1.519(4) ?
    C11 H11A . 0.9900 ?
    C11 H11B . 0.9900 ?
    C23 H23A . 0.9900 ?
    C23 H23B . 0.9900 ?
    C26 H26A . 0.9800 ?
    C26 H26B . 0.9800 ?
    C26 H26C . 0.9800 ?
    O4 C39 . 1.426(3) ?
    O3 C37 . 1.426(3) ?
    C18 H18A . 0.9800 ?
    C18 H18B . 0.9800 ?
    C18 H18C . 0.9800 ?
    C19 H19A . 0.9800 ?
    C19 H19B . 0.9800 ?
    C19 H19C . 0.9800 ?
    C38 H38A . 0.9800 ?
    C38 H38B . 0.9800 ?
    C38 H38C . 0.9800 ?
    C37 H37A . 0.9800 ?
    C37 H37B . 0.9800 ?
    C37 H37C . 0.9800 ?
    C39 H39A . 0.9800 ?
    C39 H39B . 0.9800 ?
    C39 H39C . 0.9800 ?
    C27 H27A . 0.9800 ?
    C27 H27B . 0.9800 ?
    C27 H27C . 0.9800 ?
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
    C28 O1 C3 . . 117.7(2) ?
    O1 C3 H3 . . 109.5 ?
    O1 C3 C4 . . 111.3(2) ?
    O1 C3 C2 . . 106.0(2) ?
    C4 C3 H3 . . 109.5 ?
    C4 C3 C2 . . 110.9(2) ?
    C2 C3 H3 . . 109.5 ?
    C29 C30 H30 . . 116.5 ?
    C29 C30 C31 . . 127.0(2) ?
    C31 C30 H30 . . 116.5 ?
    C35 C34 C33 . . 121.6(2) ?
    O4 C34 C33 . . 114.7(2) ?
    O4 C34 C35 . . 123.7(2) ?
    C14 C8 H8 . . 109.0 ?
    C14 C8 C7 . . 110.2(2) ?
    C14 C8 C9 . . 110.9(2) ?
    C7 C8 H8 . . 109.0 ?
    C7 C8 C9 . . 108.8(2) ?
    C9 C8 H8 . . 109.0 ?
    C8 C14 H14 . . 106.9 ?
    C8 C14 C15 . . 116.8(2) ?
    C8 C14 C13 . . 114.5(2) ?
    C15 C14 H14 . . 106.9 ?
    C15 C14 C13 . . 104.2(2) ?
    C13 C14 H14 . . 106.9 ?
    O1 C28 C29 . . 110.4(2) ?
    O2 C28 O1 . . 123.8(2) ?
    O2 C28 C29 . . 125.8(2) ?
    C30 C29 C28 . . 121.2(2) ?
    C30 C29 H29 . . 119.4 ?
    C28 C29 H29 . . 119.4 ?
    C14 C15 H15A . . 110.9 ?
    C14 C15 H15B . . 110.9 ?
    C14 C15 C16 . . 104.3(2) ?
    H15A C15 H15B . . 108.9 ?
    C16 C15 H15A . . 110.9 ?
    C16 C15 H15B . . 110.9 ?
    C8 C7 H7A . . 109.2 ?
    C8 C7 H7B . . 109.2 ?
    H7A C7 H7B . . 107.9 ?
    C6 C7 C8 . . 112.2(2) ?
    C6 C7 H7A . . 109.2 ?
    C6 C7 H7B . . 109.2 ?
    C7 C6 H6 . . 117.7 ?
    C5 C6 C7 . . 124.7(2) ?
    C5 C6 H6 . . 117.7 ?
    C36 C31 C30 . . 122.1(2) ?
    C36 C31 C32 . . 117.2(2) ?
    C32 C31 C30 . . 120.7(2) ?
    C34 C33 C38 . . 119.9(2) ?
    C32 C33 C34 . . 117.5(2) ?
    C32 C33 C38 . . 122.4(2) ?
    C17 C20 H20 . . 107.6 ?
    C17 C20 C22 . . 111.9(2) ?
    C21 C20 H20 . . 107.6 ?
    C21 C20 C17 . . 111.6(2) ?
    C21 C20 C22 . . 110.5(2) ?
    C22 C20 H20 . . 107.6 ?
    C14 C13 C17 . . 99.5(2) ?
    C12 C13 C14 . . 106.2(2) ?
    C12 C13 C17 . . 118.0(2) ?
    C18 C13 C14 . . 112.5(2) ?
    C18 C13 C17 . . 109.5(2) ?
    C18 C13 C12 . . 110.6(2) ?
    C34 C35 H35 . . 120.5 ?
    C36 C35 C34 . . 119.1(2) ?
    C36 C35 H35 . . 120.5 ?
    C15 C16 H16A . . 110.4 ?
    C15 C16 H16B . . 110.4 ?
    H16A C16 H16B . . 108.6 ?
    C17 C16 C15 . . 106.7(2) ?
    C17 C16 H16A . . 110.4 ?
    C17 C16 H16B . . 110.4 ?
    C31 C36 H36 . . 119.1 ?
    C35 C36 C31 . . 121.9(2) ?
    C35 C36 H36 . . 119.1 ?
    C24 C25 H25 . . 107.3 ?
    C26 C25 H25 . . 107.3 ?
    C26 C25 C24 . . 112.2(3) ?
    C27 C25 H25 . . 107.3 ?
    C27 C25 C24 . . 111.3(3) ?
    C27 C25 C26 . . 111.1(3) ?
    C8 C9 H9 . . 106.3 ?
    C8 C9 C10 . . 110.4(2) ?
    C8 C9 C11 . . 113.6(2) ?
    C10 C9 H9 . . 106.3 ?
    C11 C9 H9 . . 106.3 ?
    C11 C9 C10 . . 113.5(2) ?
    C33 C32 C31 . . 122.7(2) ?
    O3 C32 C31 . . 118.5(2) ?
    O3 C32 C33 . . 118.7(2) ?
    C1 C10 C9 . . 108.5(2) ?
    C5 C10 C9 . . 109.4(2) ?
    C5 C10 C1 . . 107.9(2) ?
    C5 C10 C19 . . 108.9(2) ?
    C19 C10 C9 . . 111.6(2) ?
    C19 C10 C1 . . 110.5(2) ?
    C20 C17 C13 . . 118.6(2) ?
    C20 C17 C16 . . 113.1(2) ?
    C20 C17 H17 . . 107.2 ?
    C13 C17 H17 . . 107.2 ?
    C16 C17 C13 . . 102.8(2) ?
    C16 C17 H17 . . 107.2 ?
    C10 C1 H1A . . 108.7 ?
    C10 C1 H1B . . 108.7 ?
    H1A C1 H1B . . 107.6 ?
    C2 C1 C10 . . 114.4(2) ?
    C2 C1 H1A . . 108.7 ?
    C2 C1 H1B . . 108.7 ?
    C6 C5 C10 . . 122.9(2) ?
    C6 C5 C4 . . 121.0(2) ?
    C4 C5 C10 . . 116.1(2) ?
    C20 C21 H21A . . 109.5 ?
    C20 C21 H21B . . 109.5 ?
    C20 C21 H21C . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    C13 C12 H12A . . 109.5 ?
    C13 C12 H12B . . 109.5 ?
    C13 C12 C11 . . 110.8(2) ?
    H12A C12 H12B . . 108.1 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    C20 C22 H22A . . 108.8 ?
    C20 C22 H22B . . 108.8 ?
    H22A C22 H22B . . 107.7 ?
    C23 C22 C20 . . 113.9(2) ?
    C23 C22 H22A . . 108.8 ?
    C23 C22 H22B . . 108.8 ?
    C3 C4 C5 . . 111.6(2) ?
    C3 C4 H4A . . 109.3 ?
    C3 C4 H4B . . 109.3 ?
    C5 C4 H4A . . 109.3 ?
    C5 C4 H4B . . 109.3 ?
    H4A C4 H4B . . 108.0 ?
    C3 C2 C1 . . 110.3(2) ?
    C3 C2 H2A . . 109.6 ?
    C3 C2 H2B . . 109.6 ?
    C1 C2 H2A . . 109.6 ?
    C1 C2 H2B . . 109.6 ?
    H2A C2 H2B . . 108.1 ?
    C25 C24 H24A . . 108.7 ?
    C25 C24 H24B . . 108.7 ?
    H24A C24 H24B . . 107.6 ?
    C23 C24 C25 . . 114.4(2) ?
    C23 C24 H24A . . 108.7 ?
    C23 C24 H24B . . 108.7 ?
    C9 C11 H11A . . 108.8 ?
    C9 C11 H11B . . 108.8 ?
    C12 C11 C9 . . 114.0(2) ?
    C12 C11 H11A . . 108.8 ?
    C12 C11 H11B . . 108.8 ?
    H11A C11 H11B . . 107.6 ?
    C22 C23 H23A . . 108.7 ?
    C22 C23 H23B . . 108.7 ?
    C24 C23 C22 . . 114.2(2) ?
    C24 C23 H23A . . 108.7 ?
    C24 C23 H23B . . 108.7 ?
    H23A C23 H23B . . 107.6 ?
    C25 C26 H26A . . 109.5 ?
    C25 C26 H26B . . 109.5 ?
    C25 C26 H26C . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C34 O4 C39 . . 117.1(2) ?
    C32 O3 C37 . . 113.8(2) ?
    C13 C18 H18A . . 109.5 ?
    C13 C18 H18B . . 109.5 ?
    C13 C18 H18C . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C10 C19 H19A . . 109.5 ?
    C10 C19 H19B . . 109.5 ?
    C10 C19 H19C . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C33 C38 H38A . . 109.5 ?
    C33 C38 H38B . . 109.5 ?
    C33 C38 H38C . . 109.5 ?
    H38A C38 H38B . . 109.5 ?
    H38A C38 H38C . . 109.5 ?
    H38B C38 H38C . . 109.5 ?
    O3 C37 H37A . . 109.5 ?
    O3 C37 H37B . . 109.5 ?
    O3 C37 H37C . . 109.5 ?
    H37A C37 H37B . . 109.5 ?
    H37A C37 H37C . . 109.5 ?
    H37B C37 H37C . . 109.5 ?
    O4 C39 H39A . . 109.5 ?
    O4 C39 H39B . . 109.5 ?
    O4 C39 H39C . . 109.5 ?
    H39A C39 H39B . . 109.5 ?
    H39A C39 H39C . . 109.5 ?
    H39B C39 H39C . . 109.5 ?
    C25 C27 H27A . . 109.5 ?
    C25 C27 H27B . . 109.5 ?
    C25 C27 H27C . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
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
    C(1) C(2) C(3) O(1) 178.2(2)
    C(1) C(2) C(3) C(4) 57.2(3)
    C(1) C(2) C(3) H(3) -64
    C(1) C(10) C(19) H(19A) -172
    C(1) C(10) C(19) H(19B) 68
    C(1) C(10) C(19) H(19C) -52
    C(10) C(1) C(2) C(3) -56.7(3)
    C(10) C(5) C(6) C(7) 3.6(5)
    C(10) C(9) C(11) C(12) 173.4(2)
    C(10) C(1) C(2) H(2A) 64
    C(10) C(1) C(2) H(2B) -177
    C(10) C(5) C(6) H(6) -176
    C(10) C(9) C(11) H(11A) -65
    C(10) C(9) C(11) H(11B) 52
    C(11) C(9) C(10) C(1) 65.2(3)
    C(11) C(9) C(10) C(5) -177.3(2)
    C(11) C(9) C(10) C(19) -56.7(3)
    C(11) C(12) C(13) C(14) 59.5(3)
    C(11) C(12) C(13) C(17) 170.1(2)
    C(11) C(12) C(13) C(18) -62.8(3)
    C(12) C(13) C(14) C(8) -61.6(3)
    C(12) C(13) C(14) C(15) 169.6(2)
    C(12) C(13) C(17) C(16) -156.9(2)
    C(12) C(13) C(17) C(20) 77.4(3)
    C(12) C(13) C(14) H(14) 57
    C(12) C(13) C(17) H(17) -44
    C(12) C(13) C(18) H(18A) 64
    C(12) C(13) C(18) H(18B) -56
    C(12) C(13) C(18) H(18C) -176
    C(13) C(14) C(15) C(16) -32.0(3)
    C(13) C(17) C(20) C(21) -65.2(3)
    C(13) C(17) C(20) C(22) 170.5(2)
    C(13) C(14) C(15) H(15A) -151
    C(13) C(14) C(15) H(15B) 88
    C(13) C(17) C(20) H(20) 53
    C(14) C(8) C(9) C(10) -173.3(2)
    C(14) C(8) C(9) C(11) -44.6(3)
    C(14) C(13) C(17) C(16) -42.6(2)
    C(14) C(13) C(17) C(20) -168.3(2)
    C(14) C(15) C(16) C(17) 4.4(3)
    C(14) C(8) C(9) H(9) 72
    C(14) C(13) C(17) H(17) 70
    C(14) C(13) C(18) H(18A) -54
    C(14) C(13) C(18) H(18B) -174
    C(14) C(13) C(18) H(18C) 66
    C(14) C(15) C(16) H(16A) 124
    C(14) C(15) C(16) H(16B) -116
    C(15) C(16) C(17) C(13) 24.1(3)
    C(15) C(16) C(17) C(20) 153.3(2)
    C(15) C(16) C(17) H(17) -89
    C(16) C(17) C(20) C(21) 174.2(2)
    C(16) C(17) C(20) C(22) 49.9(3)
    C(16) C(17) C(20) H(20) -68
    C(17) C(13) C(14) C(8) 175.3(2)
    C(17) C(13) C(14) C(15) 46.5(3)
    C(17) C(20) C(22) C(23) -166.9(2)
    C(17) C(13) C(14) H(14) -66
    C(17) C(13) C(18) H(18A) -164
    C(17) C(13) C(18) H(18B) 76
    C(17) C(13) C(18) H(18C) -44
    C(17) C(20) C(21) H(21A) -48
    C(17) C(20) C(21) H(21B) -168
    C(17) C(20) C(21) H(21C) 72
    C(17) C(20) C(22) H(22A) -45
    C(17) C(20) C(22) H(22B) 72
    C(18) C(13) C(14) C(8) 59.5(3)
    C(18) C(13) C(14) C(15) -69.3(3)
    C(18) C(13) C(17) C(16) 75.4(2)
    C(18) C(13) C(17) C(20) -50.3(3)
    C(18) C(13) C(14) H(14) 178
    C(18) C(13) C(17) H(17) -172
    C(2) C(1) C(10) C(5) 50.6(3)
    C(2) C(1) C(10) C(9) 169.0(2)
    C(2) C(1) C(10) C(19) -68.4(3)
    C(2) C(3) C(4) C(5) -55.3(3)
    C(2) C(3) C(4) H(4A) -176
    C(2) C(3) C(4) H(4B) 66
    C(20) C(22) C(23) C(24) 172.8(3)
    C(20) C(22) C(23) H(23A) -66
    C(20) C(22) C(23) H(23B) 51
    C(21) C(20) C(22) C(23) 68.1(3)
    C(21) C(20) C(22) H(22A) -170
    C(21) C(20) C(22) H(22B) -53
    C(22) C(23) C(24) C(25) -175.9(3)
    C(22) C(20) C(21) H(21A) 77
    C(22) C(20) C(21) H(21B) -43
    C(22) C(20) C(21) H(21C) -163
    C(22) C(23) C(24) H(24A) 62
    C(22) C(23) C(24) H(24B) -54
    C(23) C(24) C(25) C(26) 66.4(4)
    C(23) C(24) C(25) C(27) -168.4(3)
    C(23) C(24) C(25) H(25) -51
    C(24) C(25) C(26) H(26A) -58
    C(24) C(25) C(26) H(26B) -178
    C(24) C(25) C(26) H(26C) 62
    C(24) C(25) C(27) H(27A) -67
    C(24) C(25) C(27) H(27B) 173
    C(24) C(25) C(27) H(27C) 53
    C(26) C(25) C(27) H(27A) 59
    C(26) C(25) C(27) H(27B) -61
    C(26) C(25) C(27) H(27C) 179
    C(27) C(25) C(26) H(26A) 177
    C(27) C(25) C(26) H(26B) 57
    C(27) C(25) C(26) H(26C) -63
    C(28) O(1) C(3) C(2) 164.1(2)
    C(28) O(1) C(3) C(4) -75.2(3)
    C(28) C(29) C(30) C(31) -179.1(3)
    C(28) O(1) C(3) H(3) 46
    C(28) C(29) C(30) H(30) 1
    C(29) C(30) C(31) C(32) -178.0(3)
    C(29) C(30) C(31) C(36) 1.7(5)
    C(3) O(1) C(28) O(2) 1.3(4)
    C(3) O(1) C(28) C(29) -177.3(2)
    C(3) C(4) C(5) C(6) -128.5(3)
    C(3) C(4) C(5) C(10) 52.8(3)
    C(30) C(31) C(32) O(3) 2.3(4)
    C(30) C(31) C(32) C(33) 178.7(3)
    C(30) C(31) C(36) C(35) -179.9(3)
    C(30) C(31) C(36) H(36) 0
    C(31) C(32) C(33) C(34) 1.9(4)
    C(31) C(32) C(33) C(38) -174.4(3)
    C(32) C(31) C(36) C(35) -0.2(4)
    C(32) C(33) C(34) O(4) 179.8(2)
    C(32) C(33) C(34) C(35) -1.5(4)
    C(32) O(3) C(37) H(37A) 61
    C(32) O(3) C(37) H(37B) -59
    C(32) O(3) C(37) H(37C) -179
    C(32) C(31) C(36) H(36) 180
    C(32) C(33) C(38) H(38A) 134
    C(32) C(33) C(38) H(38B) 14
    C(32) C(33) C(38) H(38C) -106
    C(33) C(34) C(35) C(36) 0.3(4)
    C(33) C(34) C(35) H(35) -180
    C(34) C(35) C(36) C(31) 0.6(4)
    C(34) O(4) C(39) H(39A) -55
    C(34) O(4) C(39) H(39B) -175
    C(34) O(4) C(39) H(39C) 65
    C(34) C(33) C(38) H(38A) -42
    C(34) C(33) C(38) H(38B) -162
    C(34) C(33) C(38) H(38C) 78
    C(34) C(35) C(36) H(36) -179
    C(36) C(31) C(32) O(3) -177.4(2)
    C(36) C(31) C(32) C(33) -1.1(4)
    C(37) O(3) C(32) C(31) -103.0(3)
    C(37) O(3) C(32) C(33) 80.5(3)
    C(38) C(33) C(34) O(4) -3.9(4)
    C(38) C(33) C(34) C(35) 174.9(3)
    C(39) O(4) C(34) C(33) 174.4(3)
    C(39) O(4) C(34) C(35) -4.4(4)
    C(4) C(5) C(6) C(7) -175.1(3)
    C(4) C(5) C(10) C(1) -48.7(3)
    C(4) C(5) C(10) C(9) -166.5(2)
    C(4) C(5) C(10) C(19) 71.2(3)
    C(4) C(5) C(6) H(6) 5
    C(5) C(6) C(7) C(8) 12.4(4)
    C(5) C(6) C(7) H(7A) -109
    C(5) C(6) C(7) H(7B) 133
    C(5) C(10) C(19) H(19A) 69
    C(5) C(10) C(19) H(19B) -51
    C(5) C(10) C(19) H(19C) -171
    C(6) C(5) C(10) C(1) 132.6(3)
    C(6) C(5) C(10) C(9) 14.8(4)
    C(6) C(5) C(10) C(19) -107.5(3)
    C(6) C(7) C(8) C(9) -45.6(3)
    C(6) C(7) C(8) C(14) -167.4(2)
    C(6) C(7) C(8) H(8) 73
    C(7) C(8) C(9) C(10) 65.3(3)
    C(7) C(8) C(9) C(11) -166.0(2)
    C(7) C(8) C(14) C(13) 174.9(2)
    C(7) C(8) C(14) C(15) -62.9(3)
    C(7) C(8) C(9) H(9) -50
    C(7) C(8) C(14) H(14) 57
    C(8) C(9) C(10) C(1) -166.0(2)
    C(8) C(9) C(10) C(5) -48.6(3)
    C(8) C(9) C(10) C(19) 72.1(3)
    C(8) C(9) C(11) C(12) 46.3(3)
    C(8) C(14) C(15) C(16) -159.4(2)
    C(8) C(9) C(11) H(11A) 168
    C(8) C(9) C(11) H(11B) -75
    C(8) C(14) C(15) H(15A) 81
    C(8) C(14) C(15) H(15B) -40
    C(9) C(8) C(14) C(13) 54.4(3)
    C(9) C(8) C(14) C(15) 176.6(2)
    C(9) C(11) C(12) C(13) -54.8(3)
    C(9) C(8) C(14) H(14) -64
    C(9) C(10) C(19) H(19A) -52
    C(9) C(10) C(19) H(19B) -172
    C(9) C(10) C(19) H(19C) 68
    C(9) C(11) C(12) H(12A) 66
    C(9) C(11) C(12) H(12B) -176
    H(11A) C(11) C(12) C(13) -176
    H(11A) C(11) C(12) H(12A) -55
    H(11A) C(11) C(12) H(12B) 63
    H(11B) C(11) C(12) C(13) 67
    H(11B) C(11) C(12) H(12A) -172
    H(11B) C(11) C(12) H(12B) -54
    H(12A) C(12) C(13) C(14) -61
    H(12A) C(12) C(13) C(17) 49
    H(12A) C(12) C(13) C(18) 176
    H(12B) C(12) C(13) C(14) -180
    H(12B) C(12) C(13) C(17) -69
    H(12B) C(12) C(13) C(18) 58
    H(14) C(14) C(15) C(16) 81
    H(14) C(14) C(15) H(15A) -38
    H(14) C(14) C(15) H(15B) -159
    H(15A) C(15) C(16) C(17) 124
    H(15A) C(15) C(16) H(16A) -116
    H(15A) C(15) C(16) H(16B) 4
    H(15B) C(15) C(16) C(17) -115
    H(15B) C(15) C(16) H(16A) 5
    H(15B) C(15) C(16) H(16B) 125
    H(16A) C(16) C(17) C(13) -96
    H(16A) C(16) C(17) C(20) 33
    H(16A) C(16) C(17) H(17) 151
    H(16B) C(16) C(17) C(13) 144
    H(16B) C(16) C(17) C(20) -87
    H(16B) C(16) C(17) H(17) 31
    H(17) C(17) C(20) C(21) 56
    H(17) C(17) C(20) C(22) -68
    H(17) C(17) C(20) H(20) 174
    H(1A) C(1) C(2) C(3) -178
    H(1A) C(1) C(2) H(2A) -58
    H(1A) C(1) C(2) H(2B) 61
    H(1A) C(1) C(10) C(5) 172
    H(1A) C(1) C(10) C(9) -69
    H(1A) C(1) C(10) C(19) 53
    H(1B) C(1) C(2) C(3) 65
    H(1B) C(1) C(2) H(2A) -174
    H(1B) C(1) C(2) H(2B) -56
    H(1B) C(1) C(10) C(5) -71
    H(1B) C(1) C(10) C(9) 47
    H(1B) C(1) C(10) C(19) 170
    H(20) C(20) C(21) H(21A) -166
    H(20) C(20) C(21) H(21B) 74
    H(20) C(20) C(21) H(21C) -46
    H(20) C(20) C(22) C(23) -49
    H(20) C(20) C(22) H(22A) 73
    H(20) C(20) C(22) H(22B) -170
    H(22A) C(22) C(23) C(24) 51
    H(22A) C(22) C(23) H(23A) 173
    H(22A) C(22) C(23) H(23B) -70
    H(22B) C(22) C(23) C(24) -66
    H(22B) C(22) C(23) H(23A) 56
    H(22B) C(22) C(23) H(23B) 173
    H(23A) C(23) C(24) C(25) 63
    H(23A) C(23) C(24) H(24A) -59
    H(23A) C(23) C(24) H(24B) -176
    H(23B) C(23) C(24) C(25) -54
    H(23B) C(23) C(24) H(24A) -176
    H(23B) C(23) C(24) H(24B) 67
    H(24A) C(24) C(25) C(26) -172
    H(24A) C(24) C(25) C(27) -47
    H(24A) C(24) C(25) H(25) 70
    H(24B) C(24) C(25) C(26) -55
    H(24B) C(24) C(25) C(27) 70
    H(24B) C(24) C(25) H(25) -173
    H(25) C(25) C(26) H(26A) 60
    H(25) C(25) C(26) H(26B) -60
    H(25) C(25) C(26) H(26C) 180
    H(25) C(25) C(27) H(27A) 176
    H(25) C(25) C(27) H(27B) 56
    H(25) C(25) C(27) H(27C) -64
    H(29) C(29) C(30) C(31) 1
    H(29) C(29) C(30) H(30) -179
    H(2A) C(2) C(3) O(1) 57
    H(2A) C(2) C(3) C(4) -63
    H(2A) C(2) C(3) H(3) 176
    H(2B) C(2) C(3) O(1) -61
    H(2B) C(2) C(3) C(4) 178
    H(2B) C(2) C(3) H(3) 57
    H(3) C(3) C(4) C(5) 66
    H(3) C(3) C(4) H(4A) -55
    H(3) C(3) C(4) H(4B) -173
    H(30) C(30) C(31) C(32) 2
    H(30) C(30) C(31) C(36) -178
    H(35) C(35) C(36) C(31) -179
    H(35) C(35) C(36) H(36) 1
    H(4A) C(4) C(5) C(6) -7
    H(4A) C(4) C(5) C(10) 174
    H(4B) C(4) C(5) C(6) 111
    H(4B) C(4) C(5) C(10) -68
    H(6) C(6) C(7) C(8) -168
    H(6) C(6) C(7) H(7A) 71
    H(6) C(6) C(7) H(7B) -47
    H(7A) C(7) C(8) C(9) 76
    H(7A) C(7) C(8) C(14) -46
    H(7A) C(7) C(8) H(8) -166
    H(7B) C(7) C(8) C(9) -167
    H(7B) C(7) C(8) C(14) 72
    H(7B) C(7) C(8) H(8) -48
    H(8) C(8) C(9) C(10) -53
    H(8) C(8) C(9) C(11) 75
    H(8) C(8) C(9) H(9) -168
    H(8) C(8) C(14) C(13) -66
    H(8) C(8) C(14) C(15) 57
    H(8) C(8) C(14) H(14) 176
    H(9) C(9) C(10) C(1) -51
    H(9) C(9) C(10) C(5) 66
    H(9) C(9) C(10) C(19) -173
    H(9) C(9) C(11) C(12) -70
    H(9) C(9) C(11) H(11A) 51
    H(9) C(9) C(11) H(11B) 168
    O(1) C(3) C(4) C(5) -173.1(2)
    O(1) C(28) C(29) C(30) -179.8(3)
    O(1) C(3) C(4) H(4A) 66
    O(1) C(3) C(4) H(4B) -52
    O(1) C(28) C(29) H(29) 0
    O(2) C(28) C(29) C(30) 1.7(5)
    O(2) C(28) C(29) H(29) -178
    O(3) C(32) C(33) C(34) 178.3(2)
    O(3) C(32) C(33) C(38) 2.0(4)
    O(4) C(34) C(35) C(36) 178.9(3)
    O(4) C(34) C(35) H(35) -1
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
    C4 H4A O2 1_555 0.99 2.58 3.104(3) 113
    C30 H30 O2 1_555 0.95 2.56 2.881(3) 100
    C30 H30 O3 1_555 0.95 2.45 2.814(3) 103
    C38 H38B O3 1_555 0.98 2.44 2.870(3) 106
    C21 H21A O3 3_466 0.98 2.57 3.399(3) 143
    C36 H36 O3 4_656 0.95 2.51 3.431(3) 164
    C22 H22B Cg1 3_466 0.99 2.77 3.756(3) 173
