##############################################################################
#                                                                            #
# 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_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2013-05-28
_journal_date_accepted     2013-06-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      7
_journal_page_first     o1109
_journal_page_last     o1110
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536813016206
_journal_coeditor_code     FJ2632
loop_
    _publ_contact_author_name
    _publ_contact_author_address
    _publ_contact_author_email
    'Vincenzo Piccialli'
;
Dipartimento di Scienze Chimiche
Università di Napoli 'Federico II'
Complesso di Monte S. Angelo
Via Cinthia
80126 Napoli
Italy
;
 'vinpicci@unina.it'
    'Roberto Centore'
;
Dipartimento di Scienze Chimiche
Università di Napoli 'Federico II'
Complesso di Monte S. Angelo
Via Cinthia
80126 Napoli
Italy
;
 'roberto.centore@unina.it'
_publ_section_title
;
3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Vincenzo Piccialli'
;
Dipartimento di Scienze Chimiche
Università di Napoli 'Federico II'
Complesso di Monte S. Angelo
Via Cinthia
80126 Napoli
Italy
;
    'Angela Tuzi'
;
Dipartimento di Scienze Chimiche
Università di Napoli 'Federico II'
Complesso di Monte S. Angelo
Via Cinthia
80126 Napoli
Italy
;
    'Giorgia Oliviero'
;
Dipartimento di Farmacia,
Università degli Studi di Napoli 'Federico II',
Via D. Montesano 49, 80131 Napoli, Italy
;
    'Nicola Borbone'
;
Dipartimento di Farmacia,
Università degli Studi di Napoli 'Federico II',
Via D. Montesano 49, 80131 Napoli, Italy
;
    'Roberto Centore'
;
Dipartimento di Scienze Chimiche,
Università di Napoli 'Federico II',
Complesso di Monte S. Angelo,
Via Cinthia, 80126 Napoli, Italy
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one
;
_chemical_formula_moiety     'C31 H48 O7'
_chemical_formula_sum     'C31 H48 O7'
_chemical_formula_iupac     'C31 H48 O7'
_chemical_formula_weight     532.69
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     10.964(2)
_cell_length_b     9.1550(10)
_cell_length_c     14.740(2)
_cell_angle_alpha     90.00
_cell_angle_beta     92.980(10)
_cell_angle_gamma     90.00
_cell_volume     1477.5(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     96
_cell_measurement_theta_min     3.718
_cell_measurement_theta_max     18.374
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.197
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     580
_exptl_absorpt_coefficient_mu     0.083
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.9518
_exptl_absorpt_correction_T_max     0.9959
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'normal-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker--Nonius KappaCCD'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_detector_area_resol_mean     9
_diffrn_reflns_number     9976
_diffrn_reflns_av_R_equivalents     0.0513
_diffrn_reflns_av_sigmaI/netI     0.0640
_diffrn_reflns_theta_min     3.17
_diffrn_reflns_theta_max     27.46
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.972
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     17
_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     3498
_reflns_number_gt     2502
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0909
_refine_ls_R_factor_gt     0.0470
_refine_ls_wR_factor_gt     0.0870
_refine_ls_wR_factor_ref     0.1065
_refine_ls_goodness_of_fit_ref     1.072
_refine_ls_restrained_S_all     1.064
_refine_ls_number_reflns     3498
_refine_ls_number_parameters     414
_refine_ls_number_restraints     43
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0293P)²+0.6674P] 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     0.004
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.235
_refine_diff_density_min     -0.234
_refine_ls_extinction_method     none
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 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 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 1999)'
_computing_cell_refinement     'DIRAX/LSQ (Duisenberg et al., 2000)'
_computing_data_reduction     'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae et al., 2006)
;
_computing_publication_material     'WinGX (Farrugia, 2012)'
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 1.2313(3) 0.6868(7) 0.3113(2) 0.0272(8) Uani d . 1 1 . .
    H H1A 1.2594 0.7237 0.3720 0.033 Uiso calc R 1 1 . .
    H H1B 1.2185 0.5801 0.3166 0.033 Uiso calc R 1 1 . .
    C C2 1.3314(3) 0.7144(7) 0.2447(2) 0.0346(9) Uani d . 1 1 . .
    H H2A 1.3508 0.8200 0.2433 0.042 Uiso calc R 1 1 . .
    H H2B 1.4065 0.6610 0.2650 0.042 Uiso calc R 1 1 . .
    C C3 1.2894(3) 0.6642(7) 0.1518(2) 0.0292(8) Uani d . 1 1 C .
    H H3 1.2725 0.5570 0.1533 0.035 Uiso calc R 1 1 . .
    C C4 1.1750(3) 0.7445(7) 0.1178(2) 0.0255(7) Uani d . 1 1 . .
    H H4A 1.1492 0.7092 0.0563 0.031 Uiso calc R 1 1 . .
    H H4B 1.1923 0.8504 0.1139 0.031 Uiso calc R 1 1 . .
    C C5 1.0716(3) 0.7187(6) 0.18291(19) 0.0195(7) Uani d . 1 1 . .
    C C6 0.9551(3) 0.8041(6) 0.15326(19) 0.0224(7) Uani d . 1 1 . .
    H H6 0.9748 0.9097 0.1444 0.027 Uiso calc R 1 1 . .
    C C7 0.8587(3) 0.7886(6) 0.2195(2) 0.0230(7) Uani d . 1 1 . .
    H H7 0.7773 0.8119 0.1994 0.028 Uiso calc R 1 1 . .
    C C8 0.8780(2) 0.7447(6) 0.30446(19) 0.0187(6) Uani d . 1 1 . .
    C C9 1.0055(3) 0.7047(6) 0.34476(19) 0.0207(7) Uani d . 1 1 . .
    C C10 1.1079(3) 0.7597(6) 0.2832(2) 0.0216(7) Uani d . 1 1 . .
    C C11 1.0205(3) 0.7551(6) 0.44532(19) 0.0226(7) Uani d . 1 1 . .
    C C12 0.9153(3) 0.7191(6) 0.50437(19) 0.0245(7) Uani d . 1 1 . .
    H H12A 0.9314 0.7613 0.5657 0.029 Uiso calc R 1 1 . .
    H H12B 0.9085 0.6118 0.5108 0.029 Uiso calc R 1 1 . .
    C C13 0.7943(3) 0.7805(6) 0.46246(19) 0.0212(7) Uani d . 1 1 . .
    C C14 0.7768(3) 0.7126(6) 0.36678(19) 0.0222(7) Uani d . 1 1 . .
    H H14 0.7775 0.6043 0.3760 0.027 Uiso calc R 1 1 . .
    C C15 0.6462(3) 0.7519(7) 0.3353(2) 0.0293(8) Uani d . 1 1 . .
    H H15A 0.6130 0.6816 0.2894 0.035 Uiso calc R 1 1 . .
    H H15B 0.6419 0.8517 0.3095 0.035 Uiso calc R 1 1 . .
    C C16 0.5767(3) 0.7423(7) 0.4239(2) 0.0314(8) Uani d . 1 1 . .
    H H16A 0.5215 0.6567 0.4220 0.038 Uiso calc R 1 1 . .
    H H16B 0.5272 0.8315 0.4316 0.038 Uiso calc R 1 1 . .
    C C17 0.6749(3) 0.7270(7) 0.50405(19) 0.0244(7) Uani d . 1 1 . .
    H H17A 0.6849 0.6204 0.5171 0.029 Uiso calc R 1 1 . .
    C C18 0.8001(3) 0.9459(6) 0.4582(2) 0.0256(7) Uani d . 1 1 . .
    H H18A 0.8630 0.9754 0.4171 0.038 Uiso calc R 1 1 . .
    H H18B 0.8202 0.9849 0.5191 0.038 Uiso calc R 1 1 . .
    H H18C 0.7207 0.9843 0.4357 0.038 Uiso calc R 1 1 . .
    C C19 1.1215(3) 0.9269(6) 0.2916(2) 0.0281(8) Uani d . 1 1 . .
    H H19A 1.1683 0.9507 0.3482 0.042 Uiso calc R 1 1 . .
    H H19B 1.0404 0.9718 0.2923 0.042 Uiso calc R 1 1 . .
    H H19C 1.1644 0.9644 0.2398 0.042 Uiso calc R 1 1 . .
    C C20 0.6328(3) 0.7998(6) 0.5910(2) 0.0246(7) Uani d . 1 1 . .
    H H20 0.6188 0.9058 0.5778 0.030 Uiso calc R 1 1 . .
    C C21 0.7275(3) 0.7879(6) 0.6704(2) 0.0294(8) Uani d . 1 1 . .
    H H21A 0.7452 0.6848 0.6830 0.044 Uiso calc R 1 1 . .
    H H21B 0.6954 0.8336 0.7244 0.044 Uiso calc R 1 1 . .
    H H21C 0.8026 0.8379 0.6548 0.044 Uiso calc R 1 1 . .
    C C22 0.5109(3) 0.7333(7) 0.6181(2) 0.0347(8) Uani d . 1 1 B .
    H H22A 0.4555 0.7270 0.5630 0.042 Uiso calc R 1 1 . .
    H H22B 0.5266 0.6323 0.6397 0.042 Uiso calc R 1 1 . .
    C C23 0.4456(3) 0.8149(7) 0.6905(3) 0.0387(9) Uani d . 1 1 . .
    H H23A 0.5002 0.8212 0.7460 0.046 Uiso calc R 1 1 A 1
    H H23B 0.4287 0.9158 0.6691 0.046 Uiso calc R 1 1 A 1
    C C24A 0.3273(3) 0.7443(7) 0.7141(3) 0.0438(10) Uani d PD 0.774(8) 1 B 1
    H H24A 0.2838 0.7146 0.6566 0.053 Uiso calc PR 0.774(8) 1 B 1
    H H24B 0.3477 0.6538 0.7484 0.053 Uiso calc PR 0.774(8) 1 B 1
    C C25A 0.2395(4) 0.8302(7) 0.7680(3) 0.0349(13) Uani d PDU 0.774(8) 1 B 1
    H H25B 0.2118 0.9134 0.7281 0.042 Uiso calc PR 0.774(8) 1 B 1
    C C26A 0.1269(6) 0.7425(12) 0.7838(8) 0.072(3) Uani d PD 0.774(8) 1 B 1
    H H26D 0.1489 0.6570 0.8211 0.108 Uiso calc PR 0.774(8) 1 B 1
    H H26E 0.0895 0.7104 0.7253 0.108 Uiso calc PR 0.774(8) 1 B 1
    H H26F 0.0686 0.8030 0.8153 0.108 Uiso calc PR 0.774(8) 1 B 1
    C C27A 0.2935(11) 0.8984(13) 0.8535(6) 0.068(2) Uani d PDU 0.774(8) 1 B 1
    H H27D 0.2329 0.9626 0.8795 0.101 Uiso calc PR 0.774(8) 1 B 1
    H H27E 0.3656 0.9557 0.8395 0.101 Uiso calc PR 0.774(8) 1 B 1
    H H27F 0.3171 0.8216 0.8972 0.101 Uiso calc PR 0.774(8) 1 B 1
    C C24B 0.3273(3) 0.7443(7) 0.7141(3) 0.0438(10) Uani d P 0.226(8) 1 B 2
    H H24C 0.3371 0.6379 0.7052 0.053 Uiso calc PR 0.226(8) 1 B 2
    H H24D 0.2641 0.7775 0.6683 0.053 Uiso calc PR 0.226(8) 1 B 2
    C C25B 0.2751(15) 0.7655(18) 0.8072(12) 0.0349(14) Uani d PDU 0.226(8) 1 B 2
    H H25A 0.3302 0.7091 0.8505 0.042 Uiso calc PR 0.226(8) 1 B 2
    C C26B 0.281(4) 0.921(2) 0.840(3) 0.068(2) Uani d PDU 0.226(8) 1 B 2
    H H26A 0.3668 0.9473 0.8546 0.101 Uiso calc PR 0.226(8) 1 B 2
    H H26B 0.2347 0.9304 0.8947 0.101 Uiso calc PR 0.226(8) 1 B 2
    H H26C 0.2470 0.9856 0.7925 0.101 Uiso calc PR 0.226(8) 1 B 2
    C C27B 0.1508(17) 0.700(4) 0.815(3) 0.063(10) Uani d PD 0.226(8) 1 B 2
    H H27A 0.1318 0.6366 0.7623 0.095 Uiso calc PR 0.226(8) 1 B 2
    H H27B 0.0897 0.7775 0.8167 0.095 Uiso calc PR 0.226(8) 1 B 2
    H H27C 0.1496 0.6415 0.8707 0.095 Uiso calc PR 0.226(8) 1 B 2
    C C30 0.9133(3) 0.8178(6) -0.0083(2) 0.0255(7) Uani d . 1 1 . .
    C C31 0.8490(3) 0.7403(7) -0.0855(2) 0.0333(8) Uani d . 1 1 . .
    H H31A 0.8661 0.7894 -0.1426 0.050 Uiso calc R 1 1 . .
    H H31B 0.7608 0.7415 -0.0774 0.050 Uiso calc R 1 1 . .
    H H31C 0.8776 0.6390 -0.0874 0.050 Uiso calc R 1 1 . .
    O O1 1.0437(2) 0.5655(6) 0.18240(15) 0.0226(5) Uani d . 1 1 . .
    H H1C 1.031(3) 0.538(4) 0.134(2) 0.027 Uiso d . 1 1 . .
    O O2 1.0090(2) 0.5488(6) 0.35657(15) 0.0234(5) Uani d . 1 1 . .
    H H1D 1.007(3) 0.519(4) 0.303(3) 0.028 Uiso d . 1 1 . .
    O O3 1.1125(2) 0.8138(6) 0.47619(15) 0.0310(6) Uani d . 1 1 . .
    O O4 1.3878(2) 0.6926(6) 0.09140(16) 0.0394(7) Uani d D 1 1 . .
    O O5A 1.3419(4) 0.4895(7) 0.0110(3) 0.0720(16) Uani d PDU 0.843(7) 1 C 3
    C C28A 1.4072(5) 0.5927(7) 0.0263(3) 0.0461(18) Uani d PDU 0.843(7) 1 C 3
    C C29A 1.5189(6) 0.6266(12) -0.0245(5) 0.058(2) Uani d PDU 0.843(7) 1 C 3
    H H29D 1.5884 0.5706 0.0017 0.086 Uiso calc PR 0.843(7) 1 C 3
    H H29E 1.5369 0.7312 -0.0198 0.086 Uiso calc PR 0.843(7) 1 C 3
    H H29F 1.5044 0.5999 -0.0885 0.086 Uiso calc PR 0.843(7) 1 C 3
    O O5B 1.407(2) 0.466(2) 0.0706(19) 0.0720(17) Uani d PDU 0.157(7) 1 C 4
    C C28B 1.431(3) 0.590(2) 0.053(3) 0.0461(19) Uani d PDU 0.157(7) 1 C 4
    C C29B 1.538(4) 0.636(5) -0.001(4) 0.058(3) Uani d PDU 0.157(7) 1 C 4
    H H29A 1.5166 0.7253 -0.0346 0.086 Uiso calc PR 0.157(7) 1 C 4
    H H29B 1.5566 0.5579 -0.0433 0.086 Uiso calc PR 0.157(7) 1 C 4
    H H29C 1.6088 0.6541 0.0407 0.086 Uiso calc PR 0.157(7) 1 C 4
    O O6 0.90421(18) 0.7413(6) 0.06841(13) 0.0239(5) Uani d . 1 1 . .
    O O7 0.9678(2) 0.9317(6) -0.01271(15) 0.0352(6) 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
    C1 C2 . 1.532(4) no
    C1 C10 . 1.546(4) no
    C1 H1A . 0.9900 no
    C1 H1B . 0.9900 no
    C2 C3 . 1.494(5) no
    C2 H2A . 0.9900 no
    C2 H2B . 0.9900 no
    C3 O4 . 1.458(4) no
    C3 C4 . 1.516(5) no
    C3 H3 . 1.0000 no
    C4 C5 . 1.540(4) no
    C4 H4A . 0.9900 no
    C4 H4B . 0.9900 no
    C5 O1 . 1.435(4) no
    C5 C6 . 1.542(4) no
    C5 C10 . 1.557(4) no
    C6 O6 . 1.461(4) no
    C6 C7 . 1.482(4) no
    C6 H6 . 1.0000 no
    C7 C8 . 1.322(4) no
    C7 H7 . 0.9500 no
    C8 C14 . 1.506(4) no
    C8 C9 . 1.534(4) no
    C9 O2 . 1.438(4) no
    C9 C11 . 1.553(4) no
    C9 C10 . 1.563(4) no
    C10 C19 . 1.542(5) no
    C11 O3 . 1.210(4) no
    C11 C12 . 1.517(4) no
    C12 C13 . 1.540(4) no
    C12 H12A . 0.9900 no
    C12 H12B . 0.9900 no
    C13 C18 . 1.517(5) no
    C13 C14 . 1.544(4) no
    C13 C17 . 1.553(4) no
    C14 C15 . 1.525(4) no
    C14 H14 . 1.0000 no
    C15 C16 . 1.548(4) no
    C15 H15A . 0.9900 no
    C15 H15B . 0.9900 no
    C16 C17 . 1.562(4) no
    C16 H16A . 0.9900 no
    C16 H16B . 0.9900 no
    C17 C20 . 1.536(4) no
    C17 H17A . 1.0000 no
    C18 H18A . 0.9800 no
    C18 H18B . 0.9800 no
    C18 H18C . 0.9800 no
    C19 H19A . 0.9800 no
    C19 H19B . 0.9800 no
    C19 H19C . 0.9800 no
    C20 C21 . 1.528(4) no
    C20 C22 . 1.539(4) no
    C20 H20 . 1.0000 no
    C21 H21A . 0.9800 no
    C21 H21B . 0.9800 no
    C21 H21C . 0.9800 no
    C22 C23 . 1.514(5) no
    C22 H22A . 0.9900 no
    C22 H22B . 0.9900 no
    C23 C24A . 1.506(5) no
    C23 H23A . 0.9900 no
    C23 H23B . 0.9900 no
    C24A C25A . 1.501(2) no
    C24A H24A . 0.9900 no
    C24A H24B . 0.9900 no
    C25A C27A . 1.500(2) no
    C25A C26A . 1.501(2) no
    C25A H25B . 1.0000 no
    C26A H26D . 0.9800 no
    C26A H26E . 0.9800 no
    C26A H26F . 0.9800 no
    C27A H27D . 0.9800 no
    C27A H27E . 0.9800 no
    C27A H27F . 0.9800 no
    C25B C27B . 1.500(2) no
    C25B C26B . 1.501(2) no
    C25B H25A . 1.0000 no
    C26B H26A . 0.9800 no
    C26B H26B . 0.9800 no
    C26B H26C . 0.9800 no
    C27B H27A . 0.9800 no
    C27B H27B . 0.9800 no
    C27B H27C . 0.9800 no
    C30 O7 . 1.205(4) no
    C30 O6 . 1.339(4) no
    C30 C31 . 1.487(5) no
    C31 H31A . 0.9800 no
    C31 H31B . 0.9800 no
    C31 H31C . 0.9800 no
    O1 H1C . 0.76(4) no
    O2 H1D . 0.84(4) no
    O4 C28B . 1.20(3) no
    O4 C28A . 1.3500(11) no
    O5A C28A . 1.2000(10) no
    C28A C29A . 1.5003(11) no
    C29A H29D . 0.9800 no
    C29A H29E . 0.9800 no
    C29A H29F . 0.9800 no
    O5B C28B . 1.2000(15) no
    C28B C29B . 1.5003(15) no
    C29B H29A . 0.9800 no
    C29B H29B . 0.9800 no
    C29B H29C . 0.9800 no
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
    C2 C1 C10 . . 113.8(3) no
    C2 C1 H1A . . 108.8 no
    C10 C1 H1A . . 108.8 no
    C2 C1 H1B . . 108.8 no
    C10 C1 H1B . . 108.8 no
    H1A C1 H1B . . 107.7 no
    C3 C2 C1 . . 109.8(3) no
    C3 C2 H2A . . 109.7 no
    C1 C2 H2A . . 109.7 no
    C3 C2 H2B . . 109.7 no
    C1 C2 H2B . . 109.7 no
    H2A C2 H2B . . 108.2 no
    O4 C3 C2 . . 107.6(3) no
    O4 C3 C4 . . 109.7(3) no
    C2 C3 C4 . . 111.4(3) no
    O4 C3 H3 . . 109.4 no
    C2 C3 H3 . . 109.4 no
    C4 C3 H3 . . 109.4 no
    C3 C4 C5 . . 110.0(3) no
    C3 C4 H4A . . 109.7 no
    C5 C4 H4A . . 109.7 no
    C3 C4 H4B . . 109.7 no
    C5 C4 H4B . . 109.7 no
    H4A C4 H4B . . 108.2 no
    O1 C5 C4 . . 108.0(2) no
    O1 C5 C6 . . 108.7(2) no
    C4 C5 C6 . . 111.8(3) no
    O1 C5 C10 . . 106.5(2) no
    C4 C5 C10 . . 113.2(2) no
    C6 C5 C10 . . 108.3(2) no
    O6 C6 C7 . . 105.8(2) no
    O6 C6 C5 . . 108.5(2) no
    C7 C6 C5 . . 111.9(3) no
    O6 C6 H6 . . 110.2 no
    C7 C6 H6 . . 110.2 no
    C5 C6 H6 . . 110.2 no
    C8 C7 C6 . . 124.6(3) no
    C8 C7 H7 . . 117.7 no
    C6 C7 H7 . . 117.7 no
    C7 C8 C14 . . 123.4(3) no
    C7 C8 C9 . . 122.5(3) no
    C14 C8 C9 . . 113.7(2) no
    O2 C9 C8 . . 107.6(2) no
    O2 C9 C11 . . 100.3(2) no
    C8 C9 C11 . . 110.4(2) no
    O2 C9 C10 . . 112.0(2) no
    C8 C9 C10 . . 111.4(2) no
    C11 C9 C10 . . 114.5(2) no
    C19 C10 C1 . . 109.1(3) no
    C19 C10 C5 . . 109.5(3) no
    C1 C10 C5 . . 109.1(2) no
    C19 C10 C9 . . 110.0(3) no
    C1 C10 C9 . . 110.5(2) no
    C5 C10 C9 . . 108.5(2) no
    O3 C11 C12 . . 121.6(3) no
    O3 C11 C9 . . 122.4(3) no
    C12 C11 C9 . . 115.9(3) no
    C11 C12 C13 . . 110.8(2) no
    C11 C12 H12A . . 109.5 no
    C13 C12 H12A . . 109.5 no
    C11 C12 H12B . . 109.5 no
    C13 C12 H12B . . 109.5 no
    H12A C12 H12B . . 108.1 no
    C18 C13 C12 . . 110.1(3) no
    C18 C13 C14 . . 111.6(3) no
    C12 C13 C14 . . 106.4(2) no
    C18 C13 C17 . . 111.7(3) no
    C12 C13 C17 . . 116.9(3) no
    C14 C13 C17 . . 99.6(2) no
    C8 C14 C15 . . 118.6(3) no
    C8 C14 C13 . . 114.7(3) no
    C15 C14 C13 . . 104.6(2) no
    C8 C14 H14 . . 106.0 no
    C15 C14 H14 . . 106.0 no
    C13 C14 H14 . . 106.0 no
    C14 C15 C16 . . 103.1(2) no
    C14 C15 H15A . . 111.2 no
    C16 C15 H15A . . 111.2 no
    C14 C15 H15B . . 111.2 no
    C16 C15 H15B . . 111.2 no
    H15A C15 H15B . . 109.1 no
    C15 C16 C17 . . 107.0(2) no
    C15 C16 H16A . . 110.3 no
    C17 C16 H16A . . 110.3 no
    C15 C16 H16B . . 110.3 no
    C17 C16 H16B . . 110.3 no
    H16A C16 H16B . . 108.6 no
    C20 C17 C13 . . 119.2(3) no
    C20 C17 C16 . . 111.5(3) no
    C13 C17 C16 . . 103.6(2) no
    C20 C17 H17A . . 107.3 no
    C13 C17 H17A . . 107.3 no
    C16 C17 H17A . . 107.3 no
    C13 C18 H18A . . 109.5 no
    C13 C18 H18B . . 109.5 no
    H18A C18 H18B . . 109.5 no
    C13 C18 H18C . . 109.5 no
    H18A C18 H18C . . 109.5 no
    H18B C18 H18C . . 109.5 no
    C10 C19 H19A . . 109.5 no
    C10 C19 H19B . . 109.5 no
    H19A C19 H19B . . 109.5 no
    C10 C19 H19C . . 109.5 no
    H19A C19 H19C . . 109.5 no
    H19B C19 H19C . . 109.5 no
    C21 C20 C17 . . 112.7(3) no
    C21 C20 C22 . . 109.7(3) no
    C17 C20 C22 . . 110.3(3) no
    C21 C20 H20 . . 108.0 no
    C17 C20 H20 . . 108.0 no
    C22 C20 H20 . . 108.0 no
    C20 C21 H21A . . 109.5 no
    C20 C21 H21B . . 109.5 no
    H21A C21 H21B . . 109.5 no
    C20 C21 H21C . . 109.5 no
    H21A C21 H21C . . 109.5 no
    H21B C21 H21C . . 109.5 no
    C23 C22 C20 . . 115.9(3) no
    C23 C22 H22A . . 108.3 no
    C20 C22 H22A . . 108.3 no
    C23 C22 H22B . . 108.3 no
    C20 C22 H22B . . 108.3 no
    H22A C22 H22B . . 107.4 no
    C24A C23 C22 . . 113.3(3) no
    C24A C23 H23A . . 108.9 no
    C22 C23 H23A . . 108.9 no
    C24A C23 H23B . . 108.9 no
    C22 C23 H23B . . 108.9 no
    H23A C23 H23B . . 107.7 no
    C25A C24A C23 . . 118.8(3) no
    C25A C24A H24A . . 107.6 no
    C23 C24A H24A . . 107.6 no
    C25A C24A H24B . . 107.6 no
    C23 C24A H24B . . 107.6 no
    H24A C24A H24B . . 107.1 no
    C27A C25A C26A . . 112.6(4) no
    C27A C25A C24A . . 115.2(6) no
    C26A C25A C24A . . 111.0(5) no
    C27A C25A H25B . . 105.7 no
    C26A C25A H25B . . 105.7 no
    C24A C25A H25B . . 105.7 no
    C27B C25B C26B . . 112.6(5) no
    C27B C25B H25A . . 105.4 no
    C26B C25B H25A . . 105.4 no
    C25B C26B H26A . . 109.5 no
    C25B C26B H26B . . 109.5 no
    H26A C26B H26B . . 109.5 no
    C25B C26B H26C . . 109.5 no
    H26A C26B H26C . . 109.5 no
    H26B C26B H26C . . 109.5 no
    C25B C27B H27A . . 109.5 no
    C25B C27B H27B . . 109.5 no
    H27A C27B H27B . . 109.5 no
    C25B C27B H27C . . 109.5 no
    H27A C27B H27C . . 109.5 no
    H27B C27B H27C . . 109.5 no
    O7 C30 O6 . . 123.8(3) no
    O7 C30 C31 . . 126.1(3) no
    O6 C30 C31 . . 110.1(3) no
    C30 C31 H31A . . 109.5 no
    C30 C31 H31B . . 109.5 no
    H31A C31 H31B . . 109.5 no
    C30 C31 H31C . . 109.5 no
    H31A C31 H31C . . 109.5 no
    H31B C31 H31C . . 109.5 no
    C5 O1 H1C . . 111(3) no
    C9 O2 H1D . . 102(3) no
    C28B O4 C28A . . 20(2) no
    C28B O4 C3 . . 118.2(12) no
    C28A O4 C3 . . 117.5(3) no
    O5A C28A O4 . . 123.5(4) no
    O5A C28A C29A . . 124.3(4) no
    O4 C28A C29A . . 112.2(5) no
    O5B C28B O4 . . 123(2) no
    O5B C28B C29B . . 124.3(4) no
    O4 C28B C29B . . 112(2) no
    C28B C29B H29A . . 109.5 no
    C28B C29B H29B . . 109.5 no
    H29A C29B H29B . . 109.5 no
    C28B C29B H29C . . 109.5 no
    H29A C29B H29C . . 109.5 no
    H29B C29B H29C . . 109.5 no
    C30 O6 C6 . . 118.4(3) 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_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 . . . . -56.6(4) no
    C1 C2 C3 O4 . . . . -179.9(3) no
    C1 C2 C3 C4 . . . . 59.8(4) no
    O4 C3 C4 C5 . . . . -178.3(3) no
    C2 C3 C4 C5 . . . . -59.3(4) no
    C3 C4 C5 O1 . . . . -63.0(3) no
    C3 C4 C5 C6 . . . . 177.4(3) no
    C3 C4 C5 C10 . . . . 54.7(4) no
    O1 C5 C6 O6 . . . . -51.2(3) no
    C4 C5 C6 O6 . . . . 68.0(3) no
    C10 C5 C6 O6 . . . . -166.6(2) no
    O1 C5 C6 C7 . . . . 65.2(3) no
    C4 C5 C6 C7 . . . . -175.6(3) no
    C10 C5 C6 C7 . . . . -50.2(3) no
    O6 C6 C7 C8 . . . . 136.2(3) no
    C5 C6 C7 C8 . . . . 18.2(5) no
    C6 C7 C8 C14 . . . . -172.3(3) no
    C6 C7 C8 C9 . . . . 0.3(5) no
    C7 C8 C9 O2 . . . . -108.6(3) no
    C14 C8 C9 O2 . . . . 64.7(3) no
    C7 C8 C9 C11 . . . . 142.9(3) no
    C14 C8 C9 C11 . . . . -43.8(4) no
    C7 C8 C9 C10 . . . . 14.6(4) no
    C14 C8 C9 C10 . . . . -172.2(3) no
    C2 C1 C10 C19 . . . . -68.7(4) no
    C2 C1 C10 C5 . . . . 50.9(4) no
    C2 C1 C10 C9 . . . . 170.2(3) no
    O1 C5 C10 C19 . . . . -172.0(2) no
    C4 C5 C10 C19 . . . . 69.4(3) no
    C6 C5 C10 C19 . . . . -55.2(3) no
    O1 C5 C10 C1 . . . . 68.6(3) no
    C4 C5 C10 C1 . . . . -50.0(4) no
    C6 C5 C10 C1 . . . . -174.6(3) no
    O1 C5 C10 C9 . . . . -51.8(3) no
    C4 C5 C10 C9 . . . . -170.5(3) no
    C6 C5 C10 C9 . . . . 64.9(3) no
    O2 C9 C10 C19 . . . . -166.0(3) no
    C8 C9 C10 C19 . . . . 73.5(3) no
    C11 C9 C10 C19 . . . . -52.6(3) no
    O2 C9 C10 C1 . . . . -45.4(3) no
    C8 C9 C10 C1 . . . . -166.0(3) no
    C11 C9 C10 C1 . . . . 67.9(3) no
    O2 C9 C10 C5 . . . . 74.2(3) no
    C8 C9 C10 C5 . . . . -46.4(3) no
    C11 C9 C10 C5 . . . . -172.5(3) no
    O2 C9 C11 O3 . . . . 109.9(3) no
    C8 C9 C11 O3 . . . . -136.8(3) no
    C10 C9 C11 O3 . . . . -10.2(4) no
    O2 C9 C11 C12 . . . . -67.0(3) no
    C8 C9 C11 C12 . . . . 46.3(4) no
    C10 C9 C11 C12 . . . . 173.0(3) no
    O3 C11 C12 C13 . . . . 127.6(3) no
    C9 C11 C12 C13 . . . . -55.5(4) no
    C11 C12 C13 C18 . . . . -63.1(3) no
    C11 C12 C13 C14 . . . . 58.0(3) no
    C11 C12 C13 C17 . . . . 168.1(3) no
    C7 C8 C14 C15 . . . . -8.6(5) no
    C9 C8 C14 C15 . . . . 178.2(3) no
    C7 C8 C14 C13 . . . . -133.2(3) no
    C9 C8 C14 C13 . . . . 53.6(4) no
    C18 C13 C14 C8 . . . . 61.1(4) no
    C12 C13 C14 C8 . . . . -59.0(4) no
    C17 C13 C14 C8 . . . . 179.1(3) no
    C18 C13 C14 C15 . . . . -70.5(3) no
    C12 C13 C14 C15 . . . . 169.4(3) no
    C17 C13 C14 C15 . . . . 47.5(3) no
    C8 C14 C15 C16 . . . . -165.5(3) no
    C13 C14 C15 C16 . . . . -36.1(4) no
    C14 C15 C16 C17 . . . . 10.4(4) no
    C18 C13 C17 C20 . . . . -46.0(4) no
    C12 C13 C17 C20 . . . . 82.1(4) no
    C14 C13 C17 C20 . . . . -163.9(3) no
    C18 C13 C17 C16 . . . . 78.6(3) no
    C12 C13 C17 C16 . . . . -153.4(3) no
    C14 C13 C17 C16 . . . . -39.3(3) no
    C15 C16 C17 C20 . . . . 148.0(3) no
    C15 C16 C17 C13 . . . . 18.5(4) no
    C13 C17 C20 C21 . . . . -58.8(4) no
    C16 C17 C20 C21 . . . . -179.4(3) no
    C13 C17 C20 C22 . . . . 178.2(3) no
    C16 C17 C20 C22 . . . . 57.5(4) no
    C21 C20 C22 C23 . . . . 67.4(4) no
    C17 C20 C22 C23 . . . . -167.8(3) no
    C20 C22 C23 C24A . . . . -179.9(3) no
    C22 C23 C24A C25A . . . . -165.9(4) no
    C23 C24A C25A C27A . . . . -51.2(7) no
    C23 C24A C25A C26A . . . . 179.3(6) no
    C2 C3 O4 C28B . . . . 120(2) no
    C4 C3 O4 C28B . . . . -119(2) no
    C2 C3 O4 C28A . . . . 142.1(4) no
    C4 C3 O4 C28A . . . . -96.6(4) no
    C28B O4 C28A O5A . . . . 104(4) no
    C3 O4 C28A O5A . . . . 6.5(7) no
    C28B O4 C28A C29A . . . . -77(4) no
    C3 O4 C28A C29A . . . . -173.9(4) no
    C28A O4 C28B O5B . . . . -102(6) no
    C3 O4 C28B O5B . . . . -9(5) no
    C28A O4 C28B C29B . . . . 91(5) no
    C3 O4 C28B C29B . . . . -176(3) no
    O7 C30 O6 C6 . . . . 4.9(4) no
    C31 C30 O6 C6 . . . . -176.1(3) no
    C7 C6 O6 C30 . . . . 131.8(3) no
    C5 C6 O6 C30 . . . . -108.0(3) no
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
    O2 H1D O1 . 0.84(4) 1.89(4) 2.619(3) 145(4) yes
    O1 H1C O7 2_745 0.76(4) 2.04(4) 2.782(3) 166(4) yes
