 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2001-05-30 at 09:20:05
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf043 dreduc struct sortav
 
 
data_ljf043
 
_audit_creation_date            2001-05-30T09:20:05-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C27 H32 O9'
_chemical_formula_structural            'C27 H32 O9'
_chemical_formula_sum                   'C27 H32 O9'
_chemical_formula_weight                500.53
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P 21 21 21'
_symmetry_space_group_name_Hall         'P 2ac 2ab'
_symmetry_Int_Tables_number             19
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
 
_cell_length_a                          11.7158(2)
_cell_length_b                          13.9830(2)
_cell_length_c                          14.4397(3)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2365.54(7)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           3831
_cell_measurement_theta_min             2
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              
                           'irregular section cleaved from larger crystal'
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.5
_exptl_crystal_size_mid                 0.45
_exptl_crystal_size_min                 0.3
_exptl_crystal_density_diffrn           1.405
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1064
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.105
_exptl_absorpt_correction_type          none
_exptl_absorpt_correction_T_min         0.9492
_exptl_absorpt_correction_T_max         0.9691
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             0.815017E-1
_diffrn_orient_matrix_ub_12             -0.1032E-3
_diffrn_orient_matrix_ub_13             0.205726E-1
_diffrn_orient_matrix_ub_21             0.112001E-1
_diffrn_orient_matrix_ub_22             -0.640131E-1
_diffrn_orient_matrix_ub_23             -0.295109E-1
_diffrn_orient_matrix_ub_31             0.227483E-1
_diffrn_orient_matrix_ub_32             0.318867E-1
_diffrn_orient_matrix_ub_33             -0.59177E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0349
_diffrn_reflns_av_unetI/netI            0.0296
_diffrn_reflns_number                   6699
_diffrn_reflns_limit_h_min              -16
_diffrn_reflns_limit_h_max              16
_diffrn_reflns_limit_k_min              -19
_diffrn_reflns_limit_k_max              19
_diffrn_reflns_limit_l_min              -20
_diffrn_reflns_limit_l_max              20
_diffrn_reflns_theta_min                2.03
_diffrn_reflns_theta_max                29.98
_diffrn_reflns_theta_full               29.98
_diffrn_measured_fraction_theta_full
                                        0.994
_diffrn_measured_fraction_theta_max
                                        0.994
_reflns_number_total                    6699
_reflns_number_gt                       6223
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_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 > 2sigma(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.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0437P)²+0.5376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                6699
_refine_ls_number_parameters            332
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0391
_refine_ls_R_factor_gt                  0.0344
_refine_ls_wR_factor_ref                0.0879
_refine_ls_wR_factor_gt                 0.0847
_refine_ls_goodness_of_fit_ref          1.044
_refine_ls_restrained_S_all             1.044
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          -0.6(5)
_refine_diff_density_max                0.268
_refine_diff_density_min                -0.211
_refine_diff_density_rms                0.045
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
C1 C 0.52547(11) 0.29959(10) 0.24032(9) 0.0200(2) Uani 1 1 d . . .
C2 C 0.58183(11) 0.29113(10) 0.33367(9) 0.0196(2) Uani 1 1 d . . .
H2 H 0.5246 0.2659 0.3789 0.024 Uiso 1 1 calc R . .
C3 C 0.62272(11) 0.38844(10) 0.36737(8) 0.0188(2) Uani 1 1 d . . .
C4 C 0.60815(12) 0.47286(9) 0.30139(8) 0.0187(2) Uani 1 1 d . . .
C5 C 0.65167(10) 0.44187(8) 0.20262(8) 0.0140(2) Uani 1 1 d . . .
H5 H 0.7358 0.4323 0.2099 0.017 Uiso 1 1 calc R . .
C6 C 0.63930(10) 0.51992(8) 0.12760(8) 0.0149(2) Uani 1 1 d . . .
H6 H 0.6568 0.4882 0.0672 0.018 Uiso 1 1 calc R . .
C7 C 0.72379(10) 0.60248(8) 0.13683(8) 0.0148(2) Uani 1 1 d . . .
C7A C 0.75433(12) 0.76476(9) 0.10432(11) 0.0244(3) Uani 1 1 d . . .
H7A1 H 0.7707 0.7824 0.1686 0.037 Uiso 1 1 calc R . .
H7A2 H 0.7173 0.8186 0.0728 0.037 Uiso 1 1 calc R . .
H7A3 H 0.8258 0.749 0.0725 0.037 Uiso 1 1 calc R . .
C8 C 0.76370(11) 0.23428(9) 0.24442(9) 0.0164(2) Uani 1 1 d . . .
C9 C 0.69786(11) 0.26132(9) 0.15498(8) 0.0165(2) Uani 1 1 d . . .
H9 H 0.6537 0.2024 0.139 0.02 Uiso 1 1 calc R . .
C10 C 0.60399(10) 0.34149(9) 0.16635(8) 0.0156(2) Uani 1 1 d . . .
C11 C 0.78305(11) 0.27317(9) 0.07433(8) 0.0182(2) Uani 1 1 d . . .
H11A H 0.8182 0.2103 0.061 0.022 Uiso 1 1 calc R . .
H11B H 0.7404 0.2932 0.0184 0.022 Uiso 1 1 calc R . .
C12 C 0.87777(10) 0.34552(9) 0.09245(8) 0.0156(2) Uani 1 1 d . . .
H12A H 0.8439 0.4103 0.0951 0.019 Uiso 1 1 calc R . .
H12B H 0.932 0.3441 0.0399 0.019 Uiso 1 1 calc R . .
C13 C 0.94430(10) 0.32707(9) 0.18311(8) 0.0144(2) Uani 1 1 d . . .
C14 C 0.86472(10) 0.30155(9) 0.26358(8) 0.0146(2) Uani 1 1 d . . .
C15 C 0.89198(11) 0.33153(9) 0.34924(8) 0.0176(2) Uani 1 1 d . . .
H15 H 0.8402 0.3194 0.3985 0.021 Uiso 1 1 calc R . .
C16 C 0.99906(10) 0.38238(10) 0.36948(9) 0.0184(2) Uani 1 1 d . . .
C17 C 1.00178(10) 0.42255(9) 0.20965(8) 0.0154(2) Uani 1 1 d . . .
H17 H 0.94 0.4713 0.2173 0.019 Uiso 1 1 calc R . .
C18 C 1.03263(11) 0.24621(9) 0.16891(9) 0.0197(2) Uani 1 1 d . . .
H18A H 1.0714 0.233 0.2277 0.029 Uiso 1 1 calc R . .
H18B H 1.0889 0.2661 0.1225 0.029 Uiso 1 1 calc R . .
H18C H 0.9936 0.1883 0.1476 0.029 Uiso 1 1 calc R . .
C19 C 0.53486(12) 0.34555(10) 0.07568(9) 0.0211(2) Uani 1 1 d . . .
H19A H 0.511 0.2808 0.0583 0.032 Uiso 1 1 calc R . .
H19B H 0.5823 0.3727 0.0264 0.032 Uiso 1 1 calc R . .
H19C H 0.4672 0.3857 0.0847 0.032 Uiso 1 1 calc R . .
C20 C 1.08632(10) 0.46194(9) 0.14204(9) 0.0174(2) Uani 1 1 d . . .
C21 C 1.06446(11) 0.53622(10) 0.08459(10) 0.0223(3) Uani 1 1 d . . .
H21 H 0.9946 0.5707 0.0827 0.027 Uiso 1 1 calc R . .
C22 C 1.20178(11) 0.43239(11) 0.12232(10) 0.0246(3) Uani 1 1 d . . .
H22 H 1.2429 0.3821 0.1513 0.03 Uiso 1 1 calc R . .
C23 C 1.23948(12) 0.49051(11) 0.05450(11) 0.0278(3) Uani 1 1 d . . .
H23 H 1.3134 0.4873 0.0275 0.033 Uiso 1 1 calc R . .
C28 C 0.67685(15) 0.55751(10) 0.33955(10) 0.0290(3) Uani 1 1 d . . .
H28A H 0.6574 0.5675 0.4048 0.043 Uiso 1 1 calc R . .
H28B H 0.6585 0.6153 0.3041 0.043 Uiso 1 1 calc R . .
H28C H 0.7586 0.5438 0.3341 0.043 Uiso 1 1 calc R . .
C29 C 0.47907(14) 0.49850(12) 0.30793(10) 0.0299(3) Uani 1 1 d . . .
H29A H 0.4342 0.4506 0.2744 0.045 Uiso 1 1 calc R . .
H29B H 0.4661 0.5617 0.2805 0.045 Uiso 1 1 calc R . .
H29C H 0.4556 0.4994 0.3731 0.045 Uiso 1 1 calc R . .
C30 C 0.68050(11) 0.21806(9) 0.32554(9) 0.0193(2) Uani 1 1 d . . .
H30A H 0.7247 0.2192 0.384 0.023 Uiso 1 1 calc R . .
H30B H 0.6471 0.1534 0.3192 0.023 Uiso 1 1 calc R . .
O1 O 0.42896(9) 0.27219(8) 0.22476(8) 0.0304(2) Uani 1 1 d . . .
O3 O 0.65959(9) 0.39678(7) 0.44559(6) 0.0255(2) Uani 1 1 d . . .
O6 O 0.52523(8) 0.55120(7) 0.12162(6) 0.01915(18) Uani 1 1 d . . .
H6A H 0.5141 0.5766 0.0697 0.029 Uiso 1 1 calc R . .
O7 O 0.82073(8) 0.59483(7) 0.16499(7) 0.02087(19) Uani 1 1 d . . .
O7A O 0.67930(8) 0.68270(6) 0.10280(6) 0.01831(18) Uani 1 1 d . . .
O8 O 0.81357(9) 0.14269(6) 0.22121(7) 0.0231(2) Uani 1 1 d . . .
H8 H 0.8417 0.1179 0.269 0.035 Uiso 1 1 calc R . .
O16 O 1.03618(8) 0.39259(8) 0.44760(6) 0.0266(2) Uani 1 1 d . . .
O17 O 1.06179(8) 0.41491(7) 0.29835(6) 0.01858(18) Uani 1 1 d . . .
O21 O 1.15683(9) 0.55476(8) 0.02973(7) 0.0275(2) Uani 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
C1 O1 1.2148(16) . ?
C1 C2 1.5057(18) . ?
C1 C10 1.5266(17) . ?
C2 C3 1.5225(19) . ?
C2 C30 1.5472(18) . ?
C2 H2 1 . ?
C3 O3 1.2148(15) . ?
C3 C4 1.5266(17) . ?
C4 C28 1.5337(19) . ?
C4 C29 1.557(2) . ?
C4 C5 1.5754(17) . ?
C5 C6 1.5445(16) . ?
C5 C10 1.5989(16) . ?
C5 H5 1 . ?
C6 O6 1.4088(14) . ?
C6 C7 1.5266(16) . ?
C6 H6 1 . ?
C7 O7 1.2110(15) . ?
C7 O7A 1.3309(15) . ?
C7A O7A 1.4456(16) . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C8 O8 1.4471(15) . ?
C8 C14 1.5370(17) . ?
C8 C30 1.5406(17) . ?
C8 C9 1.5511(17) . ?
C9 C11 1.5426(17) . ?
C9 C10 1.5789(17) . ?
C9 H9 1 . ?
C10 C19 1.5406(16) . ?
C11 C12 1.5243(17) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.5452(16) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.5319(16) . ?
C13 C17 1.5437(17) . ?
C13 C18 1.5464(17) . ?
C14 C15 1.3446(16) . ?
C15 C16 1.4713(17) . ?
C15 H15 0.95 . ?
C16 O16 1.2174(15) . ?
C16 O17 1.3423(15) . ?
C17 O17 1.4651(14) . ?
C17 C20 1.4958(17) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.3538(19) . ?
C20 C22 1.4428(18) . ?
C21 O21 1.3659(16) . ?
C21 H21 0.95 . ?
C22 C23 1.347(2) . ?
C22 H22 0.95 . ?
C23 O21 1.3685(19) . ?
C23 H23 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
O6 H6A 0.84 . ?
O8 H8 0.84 . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
O1 C1 C2 123.30(12) . . ?
O1 C1 C10 123.54(12) . . ?
C2 C1 C10 113.09(10) . . ?
C1 C2 C3 110.73(11) . . ?
C1 C2 C30 108.16(11) . . ?
C3 C2 C30 112.30(10) . . ?
C1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C30 C2 H2 108.5 . . ?
O3 C3 C2 119.66(12) . . ?
O3 C3 C4 123.08(12) . . ?
C2 C3 C4 117.16(11) . . ?
C3 C4 C28 108.29(11) . . ?
C3 C4 C29 104.41(11) . . ?
C28 C4 C29 108.07(12) . . ?
C3 C4 C5 108.43(10) . . ?
C28 C4 C5 111.57(11) . . ?
C29 C4 C5 115.64(11) . . ?
C6 C5 C4 114.21(10) . . ?
C6 C5 C10 110.97(9) . . ?
C4 C5 C10 115.15(10) . . ?
C6 C5 H5 105.1 . . ?
C4 C5 H5 105.1 . . ?
C10 C5 H5 105.1 . . ?
O6 C6 C7 112.69(10) . . ?
O6 C6 C5 110.57(10) . . ?
C7 C6 C5 114.35(10) . . ?
O6 C6 H6 106.2 . . ?
C7 C6 H6 106.2 . . ?
C5 C6 H6 106.2 . . ?
O7 C7 O7A 124.45(11) . . ?
O7 C7 C6 124.79(11) . . ?
O7A C7 C6 110.56(10) . . ?
O7A C7A H7A1 109.5 . . ?
O7A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O7A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
O8 C8 C14 105.81(10) . . ?
O8 C8 C30 107.53(10) . . ?
C14 C8 C30 116.14(10) . . ?
O8 C8 C9 102.93(9) . . ?
C14 C8 C9 112.56(10) . . ?
C30 C8 C9 110.75(10) . . ?
C11 C9 C8 109.45(10) . . ?
C11 C9 C10 116.93(10) . . ?
C8 C9 C10 115.65(10) . . ?
C11 C9 H9 104.4 . . ?
C8 C9 H9 104.4 . . ?
C10 C9 H9 104.4 . . ?
C1 C10 C19 106.98(10) . . ?
C1 C10 C9 102.71(10) . . ?
C19 C10 C9 107.69(10) . . ?
C1 C10 C5 108.56(10) . . ?
C19 C10 C5 115.44(10) . . ?
C9 C10 C5 114.46(9) . . ?
C12 C11 C9 114.38(10) . . ?
C12 C11 H11A 108.7 . . ?
C9 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 113.70(10) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C17 106.18(9) . . ?
C14 C13 C12 111.99(9) . . ?
C17 C13 C12 106.62(9) . . ?
C14 C13 C18 109.73(10) . . ?
C17 C13 C18 111.92(10) . . ?
C12 C13 C18 110.32(10) . . ?
C15 C14 C13 118.72(11) . . ?
C15 C14 C8 122.64(11) . . ?
C13 C14 C8 118.34(10) . . ?
C14 C15 C16 122.41(11) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
O16 C16 O17 118.27(12) . . ?
O16 C16 C15 123.05(12) . . ?
O17 C16 C15 118.60(11) . . ?
O17 C17 C20 106.24(9) . . ?
O17 C17 C13 111.30(9) . . ?
C20 C17 C13 116.44(10) . . ?
O17 C17 H17 107.5 . . ?
C20 C17 H17 107.5 . . ?
C13 C17 H17 107.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 106.03(12) . . ?
C21 C20 C17 123.86(12) . . ?
C22 C20 C17 130.11(12) . . ?
C20 C21 O21 110.56(12) . . ?
C20 C21 H21 124.7 . . ?
O21 C21 H21 124.7 . . ?
C23 C22 C20 106.15(13) . . ?
C23 C22 H22 126.9 . . ?
C20 C22 H22 126.9 . . ?
C22 C23 O21 110.74(12) . . ?
C22 C23 H23 124.6 . . ?
O21 C23 H23 124.6 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C30 C2 115.67(10) . . ?
C8 C30 H30A 108.4 . . ?
C2 C30 H30A 108.4 . . ?
C8 C30 H30B 108.4 . . ?
C2 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C6 O6 H6A 109.5 . . ?
C7 O7A C7A 115.16(10) . . ?
C8 O8 H8 109.5 . . ?
C16 O17 C17 115.52(9) . . ?
C21 O21 C23 106.52(11) . . ?
 
