##############################################################################
#                                                                            #
# 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     'SHELXL-2018/3'
_chemical_name_systematic
;\
(3aS,3bS,4aS,5aS,6S,7aR,\
8aR,8bS,11aR)-6-(Furan-3-yl)-3a,5a,8b,11a-tetramethyl-\
3a,4a,5,5a,6,7,7a,8b,11,11a-decahydrooxireno[2',3':4b,5]oxireno[2'',3'':2',\
3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]furan-3(3aH)-one
hemihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H28 O5, 0.5(H2 O1)'
_chemical_formula_sum     'C26 H29 O5.50'
_chemical_formula_iupac     'C26 H28 O5, 0.5H2 O1'
_chemical_formula_weight     429.49
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21'
_space_group_name_Hall     'P 2yb'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     12.4711(2)
_cell_length_b     12.0986(2)
_cell_length_c     13.7645(2)
_cell_angle_alpha     90
_cell_angle_beta     91.7420(10)
_cell_angle_gamma     90
_cell_volume     2075.87(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     30836
_cell_measurement_theta_min     3.55
_cell_measurement_theta_max     76.50
_cell_measurement_temperature     293(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.17
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.374
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     916
_exptl_absorpt_coefficient_mu     0.776
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.869
_exptl_absorpt_correction_T_max     0.900
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker D8 Venture Photon'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     33504
_diffrn_reflns_av_R_equivalents     0.0372
_diffrn_reflns_theta_min     3.546
_diffrn_reflns_theta_max     76.503
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_refine_special_details     ?
_reflns_number_total     8304
_reflns_number_gt     8067
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0331
_refine_ls_R_factor_gt     0.0313
_refine_ls_wR_factor_gt     0.0778
_refine_ls_wR_factor_ref     0.0797
_refine_ls_goodness_of_fit_ref     1.021
_refine_ls_restrained_S_all     1.022
_refine_ls_number_reflns     8304
_refine_ls_number_parameters     585
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0454P)²+0.3923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.239
_refine_diff_density_min     -0.237
_refine_ls_extinction_method
;
(SHELXL2018; Sheldrick, 2015)
;
_refine_ls_extinction_coef     0.0012(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
Flack x determined using 3527 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack     -0.05(5)
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'
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), publCIF (Westrip, 2010) and
enCIFer (Allen et al.,  2004)
;
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 0.41746(12) 0.14419(15) 0.43841(11) 0.0241(3) Uani d 1 . .
    O O2 0.16598(12) 0.06854(13) 0.78568(10) 0.0198(3) Uani d 1 . .
    O O3 0.25032(11) 0.32523(13) 0.45900(9) 0.0153(3) Uani d 1 . .
    O O4 0.07555(11) 0.49060(13) 0.55185(9) 0.0156(3) Uani d 1 . .
    O O5 0.32107(13) 0.73009(14) 0.90101(10) 0.0230(3) Uani d 1 . .
    C C1 0.37466(15) 0.10520(18) 0.50908(14) 0.0165(4) Uani d 1 . .
    C C2 0.42802(16) 0.01223(19) 0.56348(16) 0.0212(4) Uani d 1 . .
    H H2 0.496492 -0.007294 0.544749 0.025 Uiso calc 1 . .
    C C3 0.38682(16) -0.04584(19) 0.63669(15) 0.0208(4) Uani d 1 . .
    H H3 0.425990 -0.103071 0.665632 0.025 Uiso calc 1 . .
    C C4 0.27696(16) -0.01778(18) 0.67159(14) 0.0177(4) Uani d 1 . .
    C C5 0.25842(17) -0.0069(2) 0.78109(15) 0.0217(4) Uani d 1 . .
    H H5A 0.242126 -0.078047 0.809516 0.026 Uiso calc 1 . .
    H H5B 0.320926 0.024129 0.814744 0.026 Uiso calc 1 . .
    C C6 0.16864(15) 0.13711(18) 0.70507(13) 0.0150(4) Uani d 1 . .
    C C7 0.10617(14) 0.22341(18) 0.68487(13) 0.0148(4) Uani d 1 . .
    H H7 0.051307 0.241959 0.726144 0.018 Uiso calc 1 . .
    C C8 0.12442(14) 0.29238(17) 0.59372(13) 0.0131(4) Uani d 1 . .
    C C9 0.23314(14) 0.26303(16) 0.54519(13) 0.0125(3) Uani d 1 . .
    C C10 0.26120(14) 0.13921(17) 0.54124(13) 0.0136(4) Uani d 1 . .
    C C11 0.26042(15) 0.10364(17) 0.64710(12) 0.0140(4) Uani d 1 . .
    H H11 0.322272 0.141257 0.677764 0.017 Uiso calc 1 . .
    C C12 0.12781(14) 0.41522(17) 0.62115(12) 0.0131(4) Uani d 1 . .
    C C13 0.03622(15) 0.48258(18) 0.65014(13) 0.0153(4) Uani d 1 . .
    H H13 -0.033175 0.447733 0.661699 0.018 Uiso calc 1 . .
    C C14 0.07544(15) 0.57667(18) 0.71357(14) 0.0171(4) Uani d 1 . .
    H H14A 0.067789 0.559555 0.781851 0.020 Uiso calc 1 . .
    H H14B 0.036630 0.644258 0.698299 0.020 Uiso calc 1 . .
    C C15 0.19491(15) 0.58711(17) 0.68820(13) 0.0152(4) Uani d 1 . .
    H H15 0.198080 0.629657 0.627769 0.018 Uiso calc 1 . .
    C C16 0.23002(14) 0.46593(17) 0.66484(13) 0.0129(3) Uani d 1 . .
    C C17 0.31596(14) 0.45956(17) 0.58806(13) 0.0139(4) Uani d 1 . .
    H H17A 0.300175 0.513536 0.537519 0.017 Uiso calc 1 . .
    H H17B 0.385212 0.477824 0.617818 0.017 Uiso calc 1 . .
    C C18 0.32133(14) 0.34573(17) 0.54313(13) 0.0141(4) Uani d 1 . .
    H H18 0.393621 0.314705 0.538894 0.017 Uiso calc 1 . .
    C C19 0.26341(15) 0.64588(18) 0.76324(14) 0.0161(4) Uani d 1 . .
    C C20 0.23689(17) 0.67767(19) 0.85381(15) 0.0191(4) Uani d 1 . .
    H H20 0.170304 0.665552 0.880527 0.023 Uiso calc 1 . .
    C C21 0.40322(17) 0.73139(19) 0.83680(16) 0.0217(4) Uani d 1 . .
    H H21 0.470499 0.762246 0.849459 0.026 Uiso calc 1 . .
    C C22 0.37255(16) 0.68159(18) 0.75275(15) 0.0188(4) Uani d 1 . .
    H H22 0.414055 0.672127 0.698369 0.023 Uiso calc 1 . .
    C C23 0.19303(17) -0.10012(19) 0.62948(16) 0.0227(4) Uani d 1 . .
    H H23A 0.206321 -0.113130 0.562109 0.034 Uiso calc 1 . .
    H H23B 0.122426 -0.069795 0.635615 0.034 Uiso calc 1 . .
    H H23C 0.198207 -0.168588 0.664556 0.034 Uiso calc 1 . .
    C C24 0.18463(16) 0.07846(18) 0.46869(14) 0.0180(4) Uani d 1 . .
    H H24A 0.172018 0.123829 0.412280 0.027 Uiso calc 1 . .
    H H24B 0.117776 0.063956 0.499042 0.027 Uiso calc 1 . .
    H H24C 0.216565 0.009876 0.449725 0.027 Uiso calc 1 . .
    C C25 0.02811(15) 0.27369(18) 0.52141(13) 0.0166(4) Uani d 1 . .
    H H25A 0.044575 0.304156 0.459215 0.025 Uiso calc 1 . .
    H H25B -0.034432 0.309465 0.545528 0.025 Uiso calc 1 . .
    H H25C 0.014639 0.195887 0.514783 0.025 Uiso calc 1 . .
    C C26 0.26491(15) 0.40480(18) 0.75841(13) 0.0150(4) Uani d 1 . .
    H H26A 0.286767 0.331023 0.742664 0.023 Uiso calc 1 . .
    H H26B 0.205918 0.401858 0.801544 0.023 Uiso calc 1 . .
    H H26C 0.323861 0.443330 0.789493 0.023 Uiso calc 1 . .
    O O1B 0.53795(12) 0.83149(15) 0.05648(12) 0.0251(3) Uani d 1 . .
    O O2B 0.10289(11) 0.93782(14) 0.17227(11) 0.0208(3) Uani d 1 . .
    O O3B 0.46495(11) 0.66520(13) 0.20786(10) 0.0178(3) Uani d 1 . .
    O O4B 0.29366(11) 0.51414(13) 0.33393(10) 0.0169(3) Uani d 1 . .
    O O5B -0.00555(14) 0.27653(17) 0.02162(12) 0.0305(4) Uani d 1 . .
    C C1B 0.45539(15) 0.87934(18) 0.07558(14) 0.0169(4) Uani d 1 . .
    C C2B 0.41910(17) 0.9757(2) 0.01389(15) 0.0211(4) Uani d 1 . .
    H H2B 0.461209 0.993106 -0.038588 0.025 Uiso calc 1 . .
    C C3B 0.33216(17) 1.03952(18) 0.02651(15) 0.0203(4) Uani d 1 . .
    H H3B 0.316987 1.097712 -0.015861 0.024 Uiso calc 1 . .
    C C4B 0.25965(16) 1.01621(18) 0.10950(14) 0.0175(4) Uani d 1 . .
    C C5B 0.13681(17) 1.00979(19) 0.09317(15) 0.0207(4) Uani d 1 . .
    H H5C 0.104291 1.082378 0.097616 0.025 Uiso calc 1 . .
    H H5D 0.118139 0.977929 0.030238 0.025 Uiso calc 1 . .
    C C6B 0.18681(14) 0.86786(18) 0.19700(13) 0.0151(4) Uani d 1 . .
    C C7B 0.18892(15) 0.78769(17) 0.26239(13) 0.0152(4) Uani d 1 . .
    H H7B 0.130485 0.777578 0.301840 0.018 Uiso calc 1 . .
    C C8B 0.28611(14) 0.71156(17) 0.27387(13) 0.0136(4) Uani d 1 . .
    C C9B 0.37101(14) 0.73245(17) 0.19380(13) 0.0132(4) Uani d 1 . .
    C C10B 0.38751(14) 0.85413(17) 0.16550(13) 0.0149(4) Uani d 1 . .
    C C11B 0.27648(15) 0.89395(17) 0.13331(13) 0.0137(4) Uani d 1 . .
    H H11B 0.259989 0.854704 0.072388 0.016 Uiso calc 1 . .
    C C12B 0.24644(15) 0.59214(17) 0.26471(13) 0.0136(4) Uani d 1 . .
    C C13B 0.17889(15) 0.53418(18) 0.33388(13) 0.0163(4) Uani d 1 . .
    H H13B 0.147031 0.574508 0.387596 0.020 Uiso calc 1 . .
    C C14B 0.11593(16) 0.44474(19) 0.28065(14) 0.0182(4) Uani d 1 . .
    H H14C 0.044291 0.469985 0.262392 0.022 Uiso calc 1 . .
    H H14D 0.110654 0.378695 0.320162 0.022 Uiso calc 1 . .
    C C15B 0.18286(15) 0.42311(17) 0.19009(13) 0.0154(4) Uani d 1 . .
    H H15B 0.243299 0.375908 0.210517 0.018 Uiso calc 1 . .
    C C16B 0.22978(14) 0.53904(17) 0.16451(13) 0.0133(4) Uani d 1 . .
    C C17B 0.33879(15) 0.53405(18) 0.11715(14) 0.0166(4) Uani d 1 . .
    H H17C 0.382876 0.478287 0.149512 0.020 Uiso calc 1 . .
    H H17D 0.328889 0.512632 0.049558 0.020 Uiso calc 1 . .
    C C18B 0.39590(14) 0.64461(17) 0.12284(13) 0.0145(3) Uani d 1 . .
    H H18B 0.423868 0.671086 0.061268 0.017 Uiso calc 1 . .
    C C19B 0.12333(16) 0.36456(18) 0.10908(14) 0.0177(4) Uani d 1 . .
    C C20B 0.01969(18) 0.3330(2) 0.10555(16) 0.0247(4) Uani d 1 . .
    H H20B -0.028675 0.347620 0.154017 0.030 Uiso calc 1 . .
    C C21B 0.0873(2) 0.2725(2) -0.02906(16) 0.0278(5) Uani d 1 . .
    H H21B 0.093873 0.238839 -0.089331 0.033 Uiso calc 1 . .
    C C22B 0.16774(18) 0.3238(2) 0.02018(15) 0.0223(4) Uani d 1 . .
    H H22B 0.238141 0.331512 0.000811 0.027 Uiso calc 1 . .
    C C23B 0.2820(2) 1.1007(2) 0.19117(16) 0.0248(4) Uani d 1 . .
    H H23D 0.358042 1.109254 0.201233 0.037 Uiso calc 1 . .
    H H23E 0.251093 1.074955 0.250074 0.037 Uiso calc 1 . .
    H H23F 0.250762 1.170547 0.173178 0.037 Uiso calc 1 . .
    C C24B 0.44431(16) 0.91718(19) 0.24995(15) 0.0199(4) Uani d 1 . .
    H H24D 0.475454 0.983835 0.225597 0.030 Uiso calc 1 . .
    H H24E 0.499688 0.871524 0.278653 0.030 Uiso calc 1 . .
    H H4F 0.393081 0.935369 0.298107 0.030 Uiso calc 1 . .
    C C25B 0.33729(16) 0.72721(19) 0.37712(13) 0.0189(4) Uani d 1 . .
    H H25D 0.403559 0.686948 0.382147 0.028 Uiso calc 1 . .
    H H25E 0.289042 0.700066 0.424634 0.028 Uiso calc 1 . .
    H H25F 0.350935 0.804302 0.388451 0.028 Uiso calc 1 . .
    C C26B 0.14867(15) 0.60459(18) 0.10143(13) 0.0159(4) Uani d 1 . .
    H H26D 0.178448 0.675409 0.086058 0.024 Uiso calc 1 . .
    H H26E 0.083898 0.614713 0.136307 0.024 Uiso calc 1 . .
    H H26F 0.132897 0.564670 0.042432 0.024 Uiso calc 1 . .
    O O1W 0.40948(13) 0.31544(15) 0.29745(12) 0.0260(3) Uani d 1 . .
    H H1W 0.367(3) 0.374(3) 0.312(3) 0.070(14) Uiso d 1 . .
    H H2W 0.402(3) 0.265(3) 0.347(3) 0.059(12) Uiso d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 C1 . 1.219(3) ?
    O2 C6 . 1.387(2) ?
    O2 C5 . 1.473(3) ?
    O3 C9 . 1.427(2) ?
    O3 C18 . 1.457(2) ?
    O4 C13 . 1.456(2) ?
    O4 C12 . 1.459(2) ?
    O5 C20 . 1.373(3) ?
    O5 C21 . 1.373(3) ?
    C1 C2 . 1.496(3) ?
    C1 C10 . 1.551(2) ?
    C2 C3 . 1.343(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.504(3) ?
    C3 H3 . 0.9300 ?
    C4 C11 . 1.520(3) ?
    C4 C5 . 1.537(3) ?
    C4 C23 . 1.545(3) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 C7 . 1.327(3) ?
    C6 C11 . 1.472(2) ?
    C7 C8 . 1.530(2) ?
    C7 H7 . 0.9300 ?
    C8 C12 . 1.534(3) ?
    C8 C25 . 1.553(2) ?
    C8 C9 . 1.570(2) ?
    C9 C18 . 1.488(3) ?
    C9 C10 . 1.540(3) ?
    C10 C11 . 1.520(2) ?
    C10 C24 . 1.546(3) ?
    C11 H11 . 0.9800 ?
    C12 C13 . 1.468(3) ?
    C12 C16 . 1.522(3) ?
    C13 C14 . 1.507(3) ?
    C13 H13 . 0.9800 ?
    C14 C15 . 1.546(3) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 C19 . 1.500(3) ?
    C15 C16 . 1.566(3) ?
    C15 H15 . 0.9800 ?
    C16 C17 . 1.530(2) ?
    C16 C26 . 1.537(2) ?
    C17 C18 . 1.512(3) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 H18 . 0.9800 ?
    C19 C20 . 1.355(3) ?
    C19 C22 . 1.439(3) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.349(3) ?
    C21 H21 . 0.9300 ?
    C22 H22 . 0.9300 ?
    C23 H23A . 0.9600 ?
    C23 H23B . 0.9600 ?
    C23 H23C . 0.9600 ?
    C24 H24A . 0.9600 ?
    C24 H24B . 0.9600 ?
    C24 H24C . 0.9600 ?
    C25 H25A . 0.9600 ?
    C25 H25B . 0.9600 ?
    C25 H25C . 0.9600 ?
    C26 H26A . 0.9600 ?
    C26 H26B . 0.9600 ?
    C26 H26C . 0.9600 ?
    O1B C1B . 1.217(3) ?
    O2B C6B . 1.380(2) ?
    O2B C5B . 1.466(2) ?
    O3B C9B . 1.435(2) ?
    O3B C18B . 1.453(2) ?
    O4B C13B . 1.452(2) ?
    O4B C12B . 1.453(2) ?
    O5B C20B . 1.370(3) ?
    O5B C21B . 1.371(3) ?
    C1B C2B . 1.504(3) ?
    C1B C10B . 1.551(2) ?
    C2B C3B . 1.346(3) ?
    C2B H2B . 0.9300 ?
    C3B C4B . 1.505(3) ?
    C3B H3B . 0.9300 ?
    C4B C11B . 1.528(3) ?
    C4B C23B . 1.538(3) ?
    C4B C5B . 1.544(3) ?
    C5B H5C . 0.9700 ?
    C5B H5D . 0.9700 ?
    C6B C7B . 1.323(3) ?
    C6B C11B . 1.476(2) ?
    C7B C8B . 1.527(3) ?
    C7B H7B . 0.9300 ?
    C8B C12B . 1.531(3) ?
    C8B C25B . 1.552(2) ?
    C8B C9B . 1.572(2) ?
    C9B C18B . 1.483(3) ?
    C9B C10B . 1.538(3) ?
    C10B C11B . 1.519(3) ?
    C10B C24B . 1.544(3) ?
    C11B H11B . 0.9800 ?
    C12B C13B . 1.469(3) ?
    C12B C16B . 1.530(2) ?
    C13B C14B . 1.513(3) ?
    C13B H13B . 0.9800 ?
    C14B C15B . 1.543(3) ?
    C14B H14C . 0.9700 ?
    C14B H14D . 0.9700 ?
    C15B C19B . 1.499(3) ?
    C15B C16B . 1.564(3) ?
    C15B H15B . 0.9800 ?
    C16B C17B . 1.527(2) ?
    C16B C26B . 1.534(2) ?
    C17B C18B . 1.516(3) ?
    C17B H17C . 0.9700 ?
    C17B H17D . 0.9700 ?
    C18B H18B . 0.9800 ?
    C19B C20B . 1.347(3) ?
    C19B C22B . 1.445(3) ?
    C20B H20B . 0.9300 ?
    C21B C22B . 1.345(3) ?
    C21B H21B . 0.9300 ?
    C22B H22B . 0.9300 ?
    C23B H23D . 0.9600 ?
    C23B H23E . 0.9600 ?
    C23B H23F . 0.9600 ?
    C24B H24D . 0.9600 ?
    C24B H24E . 0.9600 ?
    C24B H4F . 0.9600 ?
    C25B H25D . 0.9600 ?
    C25B H25E . 0.9600 ?
    C25B H25F . 0.9600 ?
    C26B H26D . 0.9600 ?
    C26B H26E . 0.9600 ?
    C26B H26F . 0.9600 ?
    O1W H1W . 0.91(3) ?
    O1W H2W . 0.92(2) ?
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
    C6 O2 C5 . . 107.37(15) ?
    C9 O3 C18 . . 62.10(11) ?
    C13 O4 C12 . . 60.48(11) ?
    C20 O5 C21 . . 105.99(16) ?
    O1 C1 C2 . . 119.44(18) ?
    O1 C1 C10 . . 123.41(19) ?
    C2 C1 C10 . . 116.90(17) ?
    C3 C2 C1 . . 126.46(18) ?
    C3 C2 H2 . . 116.8 ?
    C1 C2 H2 . . 116.8 ?
    C2 C3 C4 . . 119.62(19) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    C3 C4 C11 . . 105.43(17) ?
    C3 C4 C5 . . 119.87(17) ?
    C11 C4 C5 . . 96.37(16) ?
    C3 C4 C23 . . 110.35(18) ?
    C11 C4 C23 . . 117.01(16) ?
    C5 C4 C23 . . 107.63(17) ?
    O2 C5 C4 . . 103.68(15) ?
    O2 C5 H5A . . 111.0 ?
    C4 C5 H5A . . 111.0 ?
    O2 C5 H5B . . 111.0 ?
    C4 C5 H5B . . 111.0 ?
    H5A C5 H5B . . 109.0 ?
    C7 C6 O2 . . 127.60(18) ?
    C7 C6 C11 . . 124.34(17) ?
    O2 C6 C11 . . 107.88(16) ?
    C6 C7 C8 . . 120.00(17) ?
    C6 C7 H7 . . 120.0 ?
    C8 C7 H7 . . 120.0 ?
    C7 C8 C12 . . 109.30(15) ?
    C7 C8 C25 . . 108.35(15) ?
    C12 C8 C25 . . 108.29(16) ?
    C7 C8 C9 . . 112.18(15) ?
    C12 C8 C9 . . 107.83(15) ?
    C25 C8 C9 . . 110.82(15) ?
    O3 C9 C18 . . 59.97(11) ?
    O3 C9 C10 . . 116.35(15) ?
    C18 C9 C10 . . 119.00(15) ?
    O3 C9 C8 . . 112.82(15) ?
    C18 C9 C8 . . 120.29(16) ?
    C10 C9 C8 . . 115.80(15) ?
    C11 C10 C9 . . 103.50(15) ?
    C11 C10 C24 . . 117.57(16) ?
    C9 C10 C24 . . 110.41(15) ?
    C11 C10 C1 . . 103.35(15) ?
    C9 C10 C1 . . 118.59(16) ?
    C24 C10 C1 . . 103.91(15) ?
    C6 C11 C10 . . 118.01(16) ?
    C6 C11 C4 . . 104.37(16) ?
    C10 C11 C4 . . 118.79(17) ?
    C6 C11 H11 . . 104.7 ?
    C10 C11 H11 . . 104.7 ?
    C4 C11 H11 . . 104.7 ?
    O4 C12 C13 . . 59.67(11) ?
    O4 C12 C16 . . 111.01(16) ?
    C13 C12 C16 . . 108.54(16) ?
    O4 C12 C8 . . 115.88(15) ?
    C13 C12 C8 . . 126.08(17) ?
    C16 C12 C8 . . 120.29(16) ?
    O4 C13 C12 . . 59.85(11) ?
    O4 C13 C14 . . 112.04(16) ?
    C12 C13 C14 . . 109.59(16) ?
    O4 C13 H13 . . 120.2 ?
    C12 C13 H13 . . 120.2 ?
    C14 C13 H13 . . 120.2 ?
    C13 C14 C15 . . 103.23(15) ?
    C13 C14 H14A . . 111.1 ?
    C15 C14 H14A . . 111.1 ?
    C13 C14 H14B . . 111.1 ?
    C15 C14 H14B . . 111.1 ?
    H14A C14 H14B . . 109.1 ?
    C19 C15 C14 . . 114.58(16) ?
    C19 C15 C16 . . 115.36(16) ?
    C14 C15 C16 . . 104.32(16) ?
    C19 C15 H15 . . 107.4 ?
    C14 C15 H15 . . 107.4 ?
    C16 C15 H15 . . 107.4 ?
    C12 C16 C17 . . 107.62(15) ?
    C12 C16 C26 . . 110.47(15) ?
    C17 C16 C26 . . 111.61(15) ?
    C12 C16 C15 . . 102.85(15) ?
    C17 C16 C15 . . 113.27(16) ?
    C26 C16 C15 . . 110.63(15) ?
    C18 C17 C16 . . 111.66(16) ?
    C18 C17 H17A . . 109.3 ?
    C16 C17 H17A . . 109.3 ?
    C18 C17 H17B . . 109.3 ?
    C16 C17 H17B . . 109.3 ?
    H17A C17 H17B . . 107.9 ?
    O3 C18 C9 . . 57.93(11) ?
    O3 C18 C17 . . 116.53(15) ?
    C9 C18 C17 . . 124.25(15) ?
    O3 C18 H18 . . 115.2 ?
    C9 C18 H18 . . 115.2 ?
    C17 C18 H18 . . 115.2 ?
    C20 C19 C22 . . 105.37(18) ?
    C20 C19 C15 . . 128.20(18) ?
    C22 C19 C15 . . 126.43(17) ?
    C19 C20 O5 . . 111.22(18) ?
    C19 C20 H20 . . 124.4 ?
    O5 C20 H20 . . 124.4 ?
    C22 C21 O5 . . 110.43(19) ?
    C22 C21 H21 . . 124.8 ?
    O5 C21 H21 . . 124.8 ?
    C21 C22 C19 . . 106.99(18) ?
    C21 C22 H22 . . 126.5 ?
    C19 C22 H22 . . 126.5 ?
    C4 C23 H23A . . 109.5 ?
    C4 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C4 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    C10 C24 H24A . . 109.5 ?
    C10 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    C10 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    C8 C25 H25A . . 109.5 ?
    C8 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    C8 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    C16 C26 H26A . . 109.5 ?
    C16 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    C16 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C6B O2B C5B . . 108.27(15) ?
    C9B O3B C18B . . 61.78(12) ?
    C13B O4B C12B . . 60.74(12) ?
    C20B O5B C21B . . 105.70(18) ?
    O1B C1B C2B . . 119.27(18) ?
    O1B C1B C10B . . 124.39(19) ?
    C2B C1B C10B . . 116.16(17) ?
    C3B C2B C1B . . 126.96(19) ?
    C3B C2B H2B . . 116.5 ?
    C1B C2B H2B . . 116.5 ?
    C2B C3B C4B . . 119.69(19) ?
    C2B C3B H3B . . 120.2 ?
    C4B C3B H3B . . 120.2 ?
    C3B C4B C11B . . 105.21(16) ?
    C3B C4B C23B . . 109.30(18) ?
    C11B C4B C23B . . 117.75(17) ?
    C3B C4B C5B . . 121.03(17) ?
    C11B C4B C5B . . 96.42(16) ?
    C23B C4B C5B . . 107.26(17) ?
    O2B C5B C4B . . 103.25(15) ?
    O2B C5B H5C . . 111.1 ?
    C4B C5B H5C . . 111.1 ?
    O2B C5B H5D . . 111.1 ?
    C4B C5B H5D . . 111.1 ?
    H5C C5B H5D . . 109.1 ?
    C7B C6B O2B . . 128.06(17) ?
    C7B C6B C11B . . 124.13(18) ?
    O2B C6B C11B . . 107.75(17) ?
    C6B C7B C8B . . 120.80(16) ?
    C6B C7B H7B . . 119.6 ?
    C8B C7B H7B . . 119.6 ?
    C7B C8B C12B . . 107.89(15) ?
    C7B C8B C25B . . 108.93(16) ?
    C12B C8B C25B . . 108.27(16) ?
    C7B C8B C9B . . 112.33(15) ?
    C12B C8B C9B . . 108.47(15) ?
    C25B C8B C9B . . 110.83(15) ?
    O3B C9B C18B . . 59.73(12) ?
    O3B C9B C10B . . 117.51(15) ?
    C18B C9B C10B . . 119.14(15) ?
    O3B C9B C8B . . 112.27(15) ?
    C18B C9B C8B . . 120.38(17) ?
    C10B C9B C8B . . 115.44(15) ?
    C11B C10B C9B . . 104.45(15) ?
    C11B C10B C24B . . 117.13(17) ?
    C9B C10B C24B . . 110.12(16) ?
    C11B C10B C1B . . 102.69(15) ?
    C9B C10B C1B . . 118.08(16) ?
    C24B C10B C1B . . 104.75(15) ?
    C6B C11B C10B . . 117.34(16) ?
    C6B C11B C4B . . 103.46(16) ?
    C10B C11B C4B . . 119.18(16) ?
    C6B C11B H11B . . 105.2 ?
    C10B C11B H11B . . 105.2 ?
    C4B C11B H11B . . 105.2 ?
    O4B C12B C13B . . 59.59(12) ?
    O4B C12B C16B . . 111.08(16) ?
    C13B C12B C16B . . 108.61(16) ?
    O4B C12B C8B . . 115.81(15) ?
    C13B C12B C8B . . 125.98(17) ?
    C16B C12B C8B . . 120.35(15) ?
    O4B C13B C12B . . 59.67(11) ?
    O4B C13B C14B . . 112.21(17) ?
    C12B C13B C14B . . 109.08(15) ?
    O4B C13B H13B . . 120.3 ?
    C12B C13B H13B . . 120.3 ?
    C14B C13B H13B . . 120.3 ?
    C13B C14B C15B . . 103.12(15) ?
    C13B C14B H14C . . 111.1 ?
    C15B C14B H14C . . 111.1 ?
    C13B C14B H14D . . 111.1 ?
    C15B C14B H14D . . 111.1 ?
    H14C C14B H14D . . 109.1 ?
    C19B C15B C14B . . 114.41(16) ?
    C19B C15B C16B . . 115.89(16) ?
    C14B C15B C16B . . 104.18(16) ?
    C19B C15B H15B . . 107.3 ?
    C14B C15B H15B . . 107.3 ?
    C16B C15B H15B . . 107.3 ?
    C17B C16B C12B . . 107.65(15) ?
    C17B C16B C26B . . 111.05(15) ?
    C12B C16B C26B . . 111.24(16) ?
    C17B C16B C15B . . 113.88(16) ?
    C12B C16B C15B . . 102.42(14) ?
    C26B C16B C15B . . 110.26(15) ?
    C18B C17B C16B . . 111.47(16) ?
    C18B C17B H17C . . 109.3 ?
    C16B C17B H17C . . 109.3 ?
    C18B C17B H17D . . 109.3 ?
    C16B C17B H17D . . 109.3 ?
    H17C C17B H17D . . 108.0 ?
    O3B C18B C9B . . 58.50(11) ?
    O3B C18B C17B . . 117.30(16) ?
    C9B C18B C17B . . 123.98(16) ?
    O3B C18B H18B . . 115.0 ?
    C9B C18B H18B . . 115.0 ?
    C17B C18B H18B . . 115.0 ?
    C20B C19B C22B . . 105.34(19) ?
    C20B C19B C15B . . 127.87(19) ?
    C22B C19B C15B . . 126.69(18) ?
    C19B C20B O5B . . 111.6(2) ?
    C19B C20B H20B . . 124.2 ?
    O5B C20B H20B . . 124.2 ?
    C22B C21B O5B . . 110.8(2) ?
    C22B C21B H21B . . 124.6 ?
    O5B C21B H21B . . 124.6 ?
    C21B C22B C19B . . 106.6(2) ?
    C21B C22B H22B . . 126.7 ?
    C19B C22B H22B . . 126.7 ?
    C4B C23B H23D . . 109.5 ?
    C4B C23B H23E . . 109.5 ?
    H23D C23B H23E . . 109.5 ?
    C4B C23B H23F . . 109.5 ?
    H23D C23B H23F . . 109.5 ?
    H23E C23B H23F . . 109.5 ?
    C10B C24B H24D . . 109.5 ?
    C10B C24B H24E . . 109.5 ?
    H24D C24B H24E . . 109.5 ?
    C10B C24B H4F . . 109.5 ?
    H24D C24B H4F . . 109.5 ?
    H24E C24B H4F . . 109.5 ?
    C8B C25B H25D . . 109.5 ?
    C8B C25B H25E . . 109.5 ?
    H25D C25B H25E . . 109.5 ?
    C8B C25B H25F . . 109.5 ?
    H25D C25B H25F . . 109.5 ?
    H25E C25B H25F . . 109.5 ?
    C16B C26B H26D . . 109.5 ?
    C16B C26B H26E . . 109.5 ?
    H26D C26B H26E . . 109.5 ?
    C16B C26B H26F . . 109.5 ?
    H26D C26B H26F . . 109.5 ?
    H26E C26B H26F . . 109.5 ?
    H1W O1W H2W . . 106(4) ?
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
    O1 C1 C2 C3 . . . . -173.5(2) ?
    C10 C1 C2 C3 . . . . 1.0(3) ?
    C1 C2 C3 C4 . . . . -0.8(3) ?
    C2 C3 C4 C11 . . . . -26.3(3) ?
    C2 C3 C4 C5 . . . . -133.3(2) ?
    C2 C3 C4 C23 . . . . 100.9(2) ?
    C6 O2 C5 C4 . . . . -28.9(2) ?
    C3 C4 C5 O2 . . . . 153.99(19) ?
    C11 C4 C5 O2 . . . . 42.11(19) ?
    C23 C4 C5 O2 . . . . -78.9(2) ?
    C5 O2 C6 C7 . . . . -173.6(2) ?
    C5 O2 C6 C11 . . . . 1.8(2) ?
    O2 C6 C7 C8 . . . . 177.46(18) ?
    C11 C6 C7 C8 . . . . 2.8(3) ?
    C6 C7 C8 C12 . . . . -130.80(19) ?
    C6 C7 C8 C25 . . . . 111.4(2) ?
    C6 C7 C8 C9 . . . . -11.3(3) ?
    C18 O3 C9 C10 . . . . -109.79(18) ?
    C18 O3 C9 C8 . . . . 112.88(17) ?
    C7 C8 C9 O3 . . . . 178.88(15) ?
    C12 C8 C9 O3 . . . . -60.73(18) ?
    C25 C8 C9 O3 . . . . 57.6(2) ?
    C7 C8 C9 C18 . . . . -113.64(19) ?
    C12 C8 C9 C18 . . . . 6.7(2) ?
    C25 C8 C9 C18 . . . . 125.11(18) ?
    C7 C8 C9 C10 . . . . 41.3(2) ?
    C12 C8 C9 C10 . . . . 161.69(14) ?
    C25 C8 C9 C10 . . . . -80.0(2) ?
    O3 C9 C10 C11 . . . . 166.89(15) ?
    C18 C9 C10 C11 . . . . 98.23(18) ?
    C8 C9 C10 C11 . . . . -57.04(19) ?
    O3 C9 C10 C24 . . . . -66.45(19) ?
    C18 C9 C10 C24 . . . . -135.10(16) ?
    C8 C9 C10 C24 . . . . 69.62(19) ?
    O3 C9 C10 C1 . . . . 53.2(2) ?
    C18 C9 C10 C1 . . . . -15.4(2) ?
    C8 C9 C10 C1 . . . . -170.71(15) ?
    O1 C1 C10 C11 . . . . -160.1(2) ?
    C2 C1 C10 C11 . . . . 25.8(2) ?
    O1 C1 C10 C9 . . . . -46.3(3) ?
    C2 C1 C10 C9 . . . . 139.50(18) ?
    O1 C1 C10 C24 . . . . 76.7(2) ?
    C2 C1 C10 C24 . . . . -97.54(19) ?
    C7 C6 C11 C10 . . . . -23.6(3) ?
    O2 C6 C11 C10 . . . . 160.80(17) ?
    C7 C6 C11 C4 . . . . -158.03(19) ?
    O2 C6 C11 C4 . . . . 26.4(2) ?
    C9 C10 C11 C6 . . . . 47.7(2) ?
    C24 C10 C11 C6 . . . . -74.3(2) ?
    C1 C10 C11 C6 . . . . 171.94(17) ?
    C9 C10 C11 C4 . . . . 175.50(16) ?
    C24 C10 C11 C4 . . . . 53.5(2) ?
    C1 C10 C11 C4 . . . . -60.2(2) ?
    C3 C4 C11 C6 . . . . -164.54(15) ?
    C5 C4 C11 C6 . . . . -41.12(18) ?
    C23 C4 C11 C6 . . . . 72.4(2) ?
    C3 C4 C11 C10 . . . . 61.5(2) ?
    C5 C4 C11 C10 . . . . -175.07(16) ?
    C23 C4 C11 C10 . . . . -61.5(2) ?
    C13 O4 C12 C16 . . . . -99.79(17) ?
    C13 O4 C12 C8 . . . . 118.32(18) ?
    C7 C8 C12 O4 . . . . -140.84(15) ?
    C25 C8 C12 O4 . . . . -23.0(2) ?
    C9 C8 C12 O4 . . . . 96.97(17) ?
    C7 C8 C12 C13 . . . . -70.8(2) ?
    C25 C8 C12 C13 . . . . 47.1(2) ?
    C9 C8 C12 C13 . . . . 167.03(16) ?
    C7 C8 C12 C16 . . . . 81.02(19) ?
    C25 C8 C12 C16 . . . . -161.14(15) ?
    C9 C8 C12 C16 . . . . -41.2(2) ?
    C12 O4 C13 C14 . . . . 100.55(18) ?
    C16 C12 C13 O4 . . . . 104.00(16) ?
    C8 C12 C13 O4 . . . . -101.50(19) ?
    O4 C12 C13 C14 . . . . -104.71(17) ?
    C16 C12 C13 C14 . . . . -0.7(2) ?
    C8 C12 C13 C14 . . . . 153.79(17) ?
    O4 C13 C14 C15 . . . . -43.4(2) ?
    C12 C13 C14 C15 . . . . 21.0(2) ?
    C13 C14 C15 C19 . . . . -159.66(16) ?
    C13 C14 C15 C16 . . . . -32.58(18) ?
    O4 C12 C16 C17 . . . . -75.67(19) ?
    C13 C12 C16 C17 . . . . -139.46(16) ?
    C8 C12 C16 C17 . . . . 64.3(2) ?
    O4 C12 C16 C26 . . . . 162.26(15) ?
    C13 C12 C16 C26 . . . . 98.48(18) ?
    C8 C12 C16 C26 . . . . -57.8(2) ?
    O4 C12 C16 C15 . . . . 44.17(18) ?
    C13 C12 C16 C15 . . . . -19.61(19) ?
    C8 C12 C16 C15 . . . . -175.85(14) ?
    C19 C15 C16 C12 . . . . 158.70(15) ?
    C14 C15 C16 C12 . . . . 32.11(17) ?
    C19 C15 C16 C17 . . . . -85.44(19) ?
    C14 C15 C16 C17 . . . . 147.97(15) ?
    C19 C15 C16 C26 . . . . 40.7(2) ?
    C14 C15 C16 C26 . . . . -85.86(17) ?
    C12 C16 C17 C18 . . . . -47.9(2) ?
    C26 C16 C17 C18 . . . . 73.44(19) ?
    C15 C16 C17 C18 . . . . -160.92(15) ?
    C9 O3 C18 C17 . . . . -115.44(17) ?
    C10 C9 C18 O3 . . . . 105.41(17) ?
    C8 C9 C18 O3 . . . . -100.44(17) ?
    O3 C9 C18 C17 . . . . 102.18(19) ?
    C10 C9 C18 C17 . . . . -152.41(17) ?
    C8 C9 C18 C17 . . . . 1.7(3) ?
    C16 C17 C18 O3 . . . . 88.00(18) ?
    C16 C17 C18 C9 . . . . 20.2(2) ?
    C14 C15 C19 C20 . . . . 9.1(3) ?
    C16 C15 C19 C20 . . . . -112.1(2) ?
    C14 C15 C19 C22 . . . . -170.2(2) ?
    C16 C15 C19 C22 . . . . 68.6(3) ?
    C22 C19 C20 O5 . . . . -0.3(2) ?
    C15 C19 C20 O5 . . . . -179.66(19) ?
    C21 O5 C20 C19 . . . . 0.3(2) ?
    C20 O5 C21 C22 . . . . -0.2(3) ?
    O5 C21 C22 C19 . . . . 0.1(3) ?
    C20 C19 C22 C21 . . . . 0.1(2) ?
    C15 C19 C22 C21 . . . . 179.5(2) ?
    O1B C1B C2B C3B . . . . -177.9(2) ?
    C10B C1B C2B C3B . . . . -2.6(3) ?
    C1B C2B C3B C4B . . . . -0.3(3) ?
    C2B C3B C4B C11B . . . . -24.5(3) ?
    C2B C3B C4B C23B . . . . 102.9(2) ?
    C2B C3B C4B C5B . . . . -131.8(2) ?
    C6B O2B C5B C4B . . . . -27.7(2) ?
    C3B C4B C5B O2B . . . . 154.08(19) ?
    C11B C4B C5B O2B . . . . 42.01(18) ?
    C23B C4B C5B O2B . . . . -79.7(2) ?
    C5B O2B C6B C7B . . . . -177.5(2) ?
    C5B O2B C6B C11B . . . . -0.2(2) ?
    O2B C6B C7B C8B . . . . 174.55(18) ?
    C11B C6B C7B C8B . . . . -2.4(3) ?
    C6B C7B C8B C12B . . . . -125.86(19) ?
    C6B C7B C8B C25B . . . . 116.8(2) ?
    C6B C7B C8B C9B . . . . -6.3(3) ?
    C18B O3B C9B C10B . . . . -109.37(18) ?
    C18B O3B C9B C8B . . . . 113.19(18) ?
    C7B C8B C9B O3B . . . . 176.75(15) ?
    C12B C8B C9B O3B . . . . -64.09(19) ?
    C25B C8B C9B O3B . . . . 54.6(2) ?
    C7B C8B C9B C18B . . . . -116.30(19) ?
    C12B C8B C9B C18B . . . . 2.9(2) ?
    C25B C8B C9B C18B . . . . 121.60(19) ?
    C7B C8B C9B C10B . . . . 38.4(2) ?
    C12B C8B C9B C10B . . . . 157.54(15) ?
    C25B C8B C9B C10B . . . . -83.7(2) ?
    O3B C9B C10B C11B . . . . 167.09(15) ?
    C18B C9B C10B C11B . . . . 98.22(17) ?
    C8B C9B C10B C11B . . . . -56.79(18) ?
    O3B C9B C10B C24B . . . . -66.33(19) ?
    C18B C9B C10B C24B . . . . -135.21(17) ?
    C8B C9B C10B C24B . . . . 69.79(19) ?
    O3B C9B C10B C1B . . . . 53.9(2) ?
    C18B C9B C10B C1B . . . . -15.0(2) ?
    C8B C9B C10B C1B . . . . -170.02(15) ?
    O1B C1B C10B C11B . . . . -155.6(2) ?
    C2B C1B C10B C11B . . . . 29.4(2) ?
    O1B C1B C10B C9B . . . . -41.4(3) ?
    C2B C1B C10B C9B . . . . 143.56(18) ?
    O1B C1B C10B C24B . . . . 81.5(2) ?
    C2B C1B C10B C24B . . . . -93.5(2) ?
    C7B C6B C11B C10B . . . . -20.7(3) ?
    O2B C6B C11B C10B . . . . 161.79(16) ?
    C7B C6B C11B C4B . . . . -154.20(19) ?
    O2B C6B C11B C4B . . . . 28.3(2) ?
    C9B C10B C11B C6B . . . . 47.7(2) ?
    C24B C10B C11B C6B . . . . -74.4(2) ?
    C1B C10B C11B C6B . . . . 171.47(17) ?
    C9B C10B C11B C4B . . . . 173.74(15) ?
    C24B C10B C11B C4B . . . . 51.7(2) ?
    C1B C10B C11B C4B . . . . -62.5(2) ?
    C3B C4B C11B C6B . . . . -166.74(15) ?
    C23B C4B C11B C6B . . . . 71.2(2) ?
    C5B C4B C11B C6B . . . . -42.12(17) ?
    C3B C4B C11B C10B . . . . 60.8(2) ?
    C23B C4B C11B C10B . . . . -61.2(2) ?
    C5B C4B C11B C10B . . . . -174.53(15) ?
    C13B O4B C12B C16B . . . . -99.80(17) ?
    C13B O4B C12B C8B . . . . 118.22(19) ?
    C7B C8B C12B O4B . . . . -137.40(15) ?
    C25B C8B C12B O4B . . . . -19.7(2) ?
    C9B C8B C12B O4B . . . . 100.68(17) ?
    C7B C8B C12B C13B . . . . -67.5(2) ?
    C25B C8B C12B C13B . . . . 50.2(2) ?
    C9B C8B C12B C13B . . . . 170.56(17) ?
    C7B C8B C12B C16B . . . . 84.35(19) ?
    C25B C8B C12B C16B . . . . -157.90(16) ?
    C9B C8B C12B C16B . . . . -37.6(2) ?
    C12B O4B C13B C14B . . . . 99.81(17) ?
    C16B C12B C13B O4B . . . . 104.03(16) ?
    C8B C12B C13B O4B . . . . -101.40(19) ?
    O4B C12B C13B C14B . . . . -105.13(18) ?
    C16B C12B C13B C14B . . . . -1.1(2) ?
    C8B C12B C13B C14B . . . . 153.47(17) ?
    O4B C13B C14B C15B . . . . -41.9(2) ?
    C12B C13B C14B C15B . . . . 22.3(2) ?
    C13B C14B C15B C19B . . . . -161.82(17) ?
    C13B C14B C15B C16B . . . . -34.29(19) ?
    O4B C12B C16B C17B . . . . -76.79(19) ?
    C13B C12B C16B C17B . . . . -140.52(17) ?
    C8B C12B C16B C17B . . . . 63.2(2) ?
    O4B C12B C16B C26B . . . . 161.32(15) ?
    C13B C12B C16B C26B . . . . 97.60(19) ?
    C8B C12B C16B C26B . . . . -58.7(2) ?
    O4B C12B C16B C15B . . . . 43.55(18) ?
    C13B C12B C16B C15B . . . . -20.18(19) ?
    C8B C12B C16B C15B . . . . -176.43(15) ?
    C19B C15B C16B C17B . . . . -84.0(2) ?
    C14B C15B C16B C17B . . . . 149.37(16) ?
    C19B C15B C16B C12B . . . . 160.06(16) ?
    C14B C15B C16B C12B . . . . 33.45(18) ?
    C19B C15B C16B C26B . . . . 41.6(2) ?
    C14B C15B C16B C26B . . . . -85.02(17) ?
    C12B C16B C17B C18B . . . . -49.3(2) ?
    C26B C16B C17B C18B . . . . 72.7(2) ?
    C15B C16B C17B C18B . . . . -162.08(15) ?
    C9B O3B C18B C17B . . . . -114.92(18) ?
    C10B C9B C18B O3B . . . . 106.67(17) ?
    C8B C9B C18B O3B . . . . -99.58(17) ?
    O3B C9B C18B C17B . . . . 103.6(2) ?
    C10B C9B C18B C17B . . . . -149.69(18) ?
    C8B C9B C18B C17B . . . . 4.1(3) ?
    C16B C17B C18B O3B . . . . 89.66(19) ?
    C16B C17B C18B C9B . . . . 20.8(3) ?
    C14B C15B C19B C20B . . . . 2.4(3) ?
    C16B C15B C19B C20B . . . . -118.9(2) ?
    C14B C15B C19B C22B . . . . -173.4(2) ?
    C16B C15B C19B C22B . . . . 65.3(3) ?
    C22B C19B C20B O5B . . . . -0.5(3) ?
    C15B C19B C20B O5B . . . . -177.0(2) ?
    C21B O5B C20B C19B . . . . 0.3(3) ?
    C20B O5B C21B C22B . . . . 0.0(3) ?
    O5B C21B C22B C19B . . . . -0.3(3) ?
    C20B C19B C22B C21B . . . . 0.5(3) ?
    C15B C19B C22B C21B . . . . 177.0(2) ?
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
    O1W H1W O4B . 0.91(4) 1.95(4) 2.857(2) 171(4) yes
    O1W H2W O1 . 0.92(4) 1.93(4) 2.838(2) 166(3) yes
    C15B H15B O1W . 0.98 2.47 3.408(3) 160 yes
    C3 H3 O1W 2_646 0.93 2.32 3.155(3) 149 yes
    C13 H13 O2B 2_546 0.98 2.47 3.088(2) 121 yes
    C5 H5A Cg1 1_545 0.97 2.93 3.744(3) 142 yes
    C5B H5C Cg2 1_565 0.97 2.91 3.806(3) 154 yes
data_Global
_journal_date_recd_electronic     2018-05-28
_journal_date_accepted     2018-07-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2018
_journal_volume     74
_journal_issue      8
_journal_page_first     1083
_journal_page_last     1086
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989018009775
_journal_coeditor_code     SU5448
_publ_contact_author_name     'Patrice Kenfack Tsobnang'
_publ_contact_author_address
;
Chemistry Department, University of Dschang, P.O. Box 67, Dschang, Cameroon
;
_publ_contact_author_email
                            pakenfack@gmail.com,patrice.kenfack@univ-dschang.org
_publ_contact_author_fax     ?
_publ_contact_author_phone     (00237)696818486
_publ_section_title
;
Crystal structure of limonoid TS3, isolated from Trichilia rubescens
;
loop_
    _publ_author_name
    _publ_author_address
    'Kenfack Tsobnang, Patrice'
;
Chemistry Department, University of Dschang, PO Box 67,
Dschang,
Cameroon
;
    'Tsamo Tontsa, Armelle '
;
Department of Organic Chemistry, University of Yaounde I,
PO Box 812
Yaounde,
 Cameroon
Department of Chemistry, Tshwane University of Technology, Pretoria 0001,
 South Africa
;
    'Mkounga, Pierre'
;
Department of Organic Chemistry, University of Yaounde I,
PO Box 812
Yaounde,
 Cameroon
;
    'Ephrem Nkengfack, Augustin'
;
Department of Organic Chemistry, University of Yaounde I,
PO Box 812
Yaounde,
 Cameroon
;
    'Tonlé Kenfack , Ignas'
;
Chemistry Department, University of Dschang,
PO Box 67,
Dschang,
Cameroon
;
_publ_section_synopsis
;
The absolute configurations of the 10 asymmetric carbons involved in the
structure of the title limonoid, TS3, have been confirmed by resonant
scattering. The roles of the water molecules and the C---H...π interactions
in the crystal packing are highlighted.
;
