 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2001-06-04 at 09:17:59
#  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  : ljf045 dreduc struct sortav
 
 
data_ljf045
 
_audit_creation_date            2001-06-04T09:17:59-00:00
_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                'C25 H32 O11'
_chemical_formula_structural            'C25 H32 O11'
_chemical_formula_sum                   'C25 H32 O11'
_chemical_formula_weight                508.51
_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                          8.9990(3)
_cell_length_b                          9.9599(3)
_cell_length_c                          28.5395(11)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2557.97(15)
_cell_formula_units_Z                   4
_cell_measurement_temperature           100(2)
_cell_measurement_reflns_used           2662
_cell_measurement_theta_min             2
_cell_measurement_theta_max             26.991
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.2
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.02
_exptl_crystal_density_diffrn           1.32
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1080
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.104
_exptl_absorpt_correction_type          none
_exptl_absorpt_correction_T_min         0.9795
_exptl_absorpt_correction_T_max         0.9979
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             100(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             -0.988904E-1
_diffrn_orient_matrix_ub_12             -0.35969E-1
_diffrn_orient_matrix_ub_13             -0.98927E-2
_diffrn_orient_matrix_ub_21             -0.379904E-1
_diffrn_orient_matrix_ub_22             0.114587E-1
_diffrn_orient_matrix_ub_23             0.326844E-1
_diffrn_orient_matrix_ub_31             -0.335535E-1
_diffrn_orient_matrix_ub_32             0.930355E-1
_diffrn_orient_matrix_ub_33             -0.78502E-2
_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         0.0514
_diffrn_reflns_av_unetI/netI            0.1094
_diffrn_reflns_number                   5345
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -36
_diffrn_reflns_limit_l_max              36
_diffrn_reflns_theta_min                2.17
_diffrn_reflns_theta_max                27.08
_diffrn_reflns_theta_full               27.08
_diffrn_measured_fraction_theta_full
                                        0.991
_diffrn_measured_fraction_theta_max
                                        0.991
_reflns_number_total                    5345
_reflns_number_gt                       3355
_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)+(0.0405P)²+0.1822P] 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                5345
_refine_ls_number_parameters            332
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1226
_refine_ls_R_factor_gt                  0.0594
_refine_ls_wR_factor_ref                0.116
_refine_ls_wR_factor_gt                 0.0975
_refine_ls_goodness_of_fit_ref          1.036
_refine_ls_restrained_S_all             1.036
_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          -0.9(12)
_refine_diff_density_max                0.239
_refine_diff_density_min                -0.246
_refine_diff_density_rms                0.056
 
#----------------------------------------------------------------------------#
#                   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 0.5136(3) 0.9018(3) 0.63585(10) 0.0207(7) Uani 1 1 d . . .
H1 H 0.5856 0.9133 0.6622 0.025 Uiso 1 1 calc R . .
C2 C 0.5646(4) 0.9948(3) 0.59722(10) 0.0246(8) Uani 1 1 d . . .
H2 H 0.5306 1.0843 0.5931 0.03 Uiso 1 1 calc R . .
C3 C 0.6631(4) 0.9344(3) 0.56991(10) 0.0272(8) Uani 1 1 d . . .
C4 C 0.6880(4) 0.7910(3) 0.58575(10) 0.0236(8) Uani 1 1 d . . .
H4 H 0.7782 0.7841 0.6061 0.028 Uiso 1 1 calc R . .
C5 C 0.5468(3) 0.7637(3) 0.61388(10) 0.0204(7) Uani 1 1 d . . .
C6 C 0.5356(4) 0.6488(3) 0.64955(10) 0.0213(7) Uani 1 1 d . . .
H6 H 0.5416 0.6846 0.6822 0.026 Uiso 1 1 calc R . .
C7 C 0.3808(4) 0.5893(3) 0.64011(10) 0.0202(7) Uani 1 1 d . . .
C8 C 0.3076(4) 0.6964(3) 0.60828(10) 0.0220(7) Uani 1 1 d . . .
H8 H 0.2303 0.6526 0.5883 0.026 Uiso 1 1 calc R . .
C9 C 0.2445(4) 0.8276(3) 0.62889(10) 0.0224(8) Uani 1 1 d . . .
H9 H 0.2242 0.8847 0.6008 0.027 Uiso 1 1 calc R . .
C10 C 0.3563(4) 0.9105(3) 0.65770(10) 0.0214(8) Uani 1 1 d . . .
C11 C 0.2971(4) 1.0550(3) 0.66103(10) 0.0240(8) Uani 1 1 d . . .
H11 H 0.2911 1.0918 0.6285 0.029 Uiso 1 1 calc R . .
C12 C 0.1394(4) 1.0557(3) 0.68163(10) 0.0303(8) Uani 1 1 d . . .
H12A H 0.1453 1.0332 0.7154 0.036 Uiso 1 1 calc R . .
H12B H 0.0982 1.1475 0.679 0.036 Uiso 1 1 calc R . .
C13 C 0.0345(4) 0.9590(3) 0.65813(10) 0.0291(8) Uani 1 1 d . . .
C14 C 0.0945(4) 0.8175(3) 0.65335(11) 0.0282(8) Uani 1 1 d . . .
H14A H 0.0254 0.7617 0.6347 0.034 Uiso 1 1 calc R . .
H14B H 0.1063 0.7758 0.6846 0.034 Uiso 1 1 calc R . .
C18 C 0.3953(4) 1.1489(3) 0.68966(11) 0.0299(8) Uani 1 1 d . . .
H18A H 0.4958 1.1496 0.6764 0.045 Uiso 1 1 calc R . .
H18B H 0.3994 1.1175 0.7222 0.045 Uiso 1 1 calc R . .
H18C H 0.354 1.2399 0.6888 0.045 Uiso 1 1 calc R . .
C19 C 0.7515(4) 0.9924(4) 0.53025(11) 0.0425(10) Uani 1 1 d . . .
H19A H 0.7304 1.0887 0.5276 0.064 Uiso 1 1 calc R . .
H19B H 0.7241 0.9473 0.501 0.064 Uiso 1 1 calc R . .
H19C H 0.8577 0.9793 0.5363 0.064 Uiso 1 1 calc R . .
C20 C 0.3926(4) 0.4566(3) 0.61347(10) 0.0253(8) Uani 1 1 d . . .
H20A H 0.4484 0.4697 0.5839 0.03 Uiso 1 1 calc R . .
H20B H 0.4455 0.3891 0.6327 0.03 Uiso 1 1 calc R . .
C21 C 0.2341(4) 0.3122(3) 0.57129(11) 0.0291(9) Uani 1 1 d . . .
C22 C 0.0760(4) 0.2734(4) 0.56239(11) 0.0350(9) Uani 1 1 d . . .
H22A H 0.043 0.2105 0.5867 0.053 Uiso 1 1 calc R . .
H22B H 0.0682 0.2304 0.5316 0.053 Uiso 1 1 calc R . .
H22C H 0.0132 0.3537 0.5631 0.053 Uiso 1 1 calc R . .
C41 C 0.8149(4) 0.6165(3) 0.54376(11) 0.0284(8) Uani 1 1 d . . .
C42 C 0.8013(4) 0.5276(4) 0.50199(10) 0.0375(10) Uani 1 1 d . . .
H42A H 0.8245 0.435 0.5109 0.056 Uiso 1 1 calc R . .
H42B H 0.871 0.5574 0.4777 0.056 Uiso 1 1 calc R . .
H42C H 0.6996 0.5321 0.4898 0.056 Uiso 1 1 calc R . .
C61 C 0.7673(4) 0.5502(4) 0.67119(10) 0.0271(8) Uani 1 1 d . . .
C62 C 0.8626(4) 0.4290(4) 0.66564(12) 0.0400(10) Uani 1 1 d . . .
H62A H 0.8676 0.3805 0.6955 0.06 Uiso 1 1 calc R . .
H62B H 0.9629 0.4564 0.6562 0.06 Uiso 1 1 calc R . .
H62C H 0.8201 0.3703 0.6416 0.06 Uiso 1 1 calc R . .
C71 C 0.3352(4) 0.5097(3) 0.71896(10) 0.0248(8) Uani 1 1 d . . .
C72 C 0.2182(4) 0.5004(4) 0.75547(10) 0.0378(9) Uani 1 1 d . . .
H72A H 0.2451 0.5577 0.7821 0.057 Uiso 1 1 calc R . .
H72B H 0.2093 0.4072 0.766 0.057 Uiso 1 1 calc R . .
H72C H 0.1231 0.5304 0.7424 0.057 Uiso 1 1 calc R . .
O1 O 0.4321(2) 0.7328(2) 0.57986(7) 0.0217(5) Uani 1 1 d . . .
O10 O 0.3595(2) 0.8493(2) 0.70345(6) 0.0232(5) Uani 1 1 d . . .
H10 H 0.4161 0.8934 0.7211 0.035 Uiso 1 1 calc R . .
O13 O -0.0851(3) 0.9941(2) 0.64243(7) 0.0378(6) Uani 1 1 d . . .
O21 O 0.2430(2) 0.4113(2) 0.60345(7) 0.0276(5) Uani 1 1 d . . .
O22 O 0.3414(3) 0.2626(2) 0.55309(7) 0.0350(6) Uani 1 1 d . . .
O41 O 0.6980(3) 0.7004(2) 0.54628(7) 0.0258(5) Uani 1 1 d . . .
O42 O 0.9155(3) 0.6136(2) 0.57152(8) 0.0399(7) Uani 1 1 d . . .
O61 O 0.6483(2) 0.5471(2) 0.64206(6) 0.0236(5) Uani 1 1 d . . .
O62 O 0.7905(3) 0.6406(3) 0.69834(7) 0.0355(6) Uani 1 1 d . . .
O71 O 0.2840(2) 0.5719(2) 0.68052(6) 0.0241(5) Uani 1 1 d . . .
O72 O 0.4610(3) 0.4664(2) 0.72250(7) 0.0269(5) 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 C2 1.511(4) . ?
C1 C5 1.541(4) . ?
C1 C10 1.549(4) . ?
C1 H1 1 . ?
C2 C3 1.325(4) . ?
C2 H2 0.95 . ?
C3 C19 1.499(4) . ?
C3 C4 1.514(4) . ?
C4 O41 1.446(4) . ?
C4 C5 1.527(4) . ?
C4 H4 1 . ?
C5 O1 1.450(3) . ?
C5 C6 1.535(4) . ?
C6 O61 1.450(3) . ?
C6 C7 1.538(4) . ?
C6 H6 1 . ?
C7 O71 1.456(3) . ?
C7 C20 1.528(4) . ?
C7 C8 1.548(4) . ?
C8 O1 1.430(4) . ?
C8 C9 1.542(4) . ?
C8 H8 1 . ?
C9 C14 1.523(4) . ?
C9 C10 1.539(4) . ?
C9 H9 1 . ?
C10 O10 1.441(3) . ?
C10 C11 1.537(4) . ?
C11 C18 1.524(4) . ?
C11 C12 1.536(4) . ?
C11 H11 1 . ?
C12 C13 1.506(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O13 1.217(4) . ?
C13 C14 1.516(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
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 O21 1.448(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 O22 1.203(4) . ?
C21 O21 1.350(4) . ?
C21 C22 1.496(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C41 O42 1.203(4) . ?
C41 O41 1.345(4) . ?
C41 C42 1.490(4) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C61 O62 1.206(4) . ?
C61 O61 1.356(4) . ?
C61 C62 1.489(5) . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C71 O72 1.216(4) . ?
C71 O71 1.341(3) . ?
C71 C72 1.484(4) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
O10 H10 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
C2 C1 C5 101.0(2) . . ?
C2 C1 C10 122.5(3) . . ?
C5 C1 C10 113.0(3) . . ?
C2 C1 H1 106.4 . . ?
C5 C1 H1 106.4 . . ?
C10 C1 H1 106.4 . . ?
C3 C2 C1 110.7(3) . . ?
C3 C2 H2 124.6 . . ?
C1 C2 H2 124.6 . . ?
C2 C3 C19 128.6(3) . . ?
C2 C3 C4 110.6(3) . . ?
C19 C3 C4 120.7(3) . . ?
O41 C4 C3 111.4(2) . . ?
O41 C4 C5 110.5(3) . . ?
C3 C4 C5 101.6(3) . . ?
O41 C4 H4 111 . . ?
C3 C4 H4 111 . . ?
C5 C4 H4 111 . . ?
O1 C5 C4 106.1(2) . . ?
O1 C5 C6 103.8(2) . . ?
C4 C5 C6 122.4(3) . . ?
O1 C5 C1 108.9(2) . . ?
C4 C5 C1 102.5(2) . . ?
C6 C5 C1 112.5(2) . . ?
O61 C6 C5 112.2(2) . . ?
O61 C6 C7 109.8(2) . . ?
C5 C6 C7 103.3(2) . . ?
O61 C6 H6 110.4 . . ?
C5 C6 H6 110.4 . . ?
C7 C6 H6 110.4 . . ?
O71 C7 C20 109.4(2) . . ?
O71 C7 C6 116.7(2) . . ?
C20 C7 C6 111.0(3) . . ?
O71 C7 C8 107.0(2) . . ?
C20 C7 C8 109.5(2) . . ?
C6 C7 C8 102.9(2) . . ?
O1 C8 C9 106.8(2) . . ?
O1 C8 C7 100.0(2) . . ?
C9 C8 C7 121.1(2) . . ?
O1 C8 H8 109.4 . . ?
C9 C8 H8 109.4 . . ?
C7 C8 H8 109.4 . . ?
C14 C9 C10 111.7(2) . . ?
C14 C9 C8 116.4(3) . . ?
C10 C9 C8 114.7(3) . . ?
C14 C9 H9 104.1 . . ?
C10 C9 H9 104.1 . . ?
C8 C9 H9 104.1 . . ?
O10 C10 C11 110.3(2) . . ?
O10 C10 C9 105.7(2) . . ?
C11 C10 C9 108.0(2) . . ?
O10 C10 C1 108.8(2) . . ?
C11 C10 C1 113.2(3) . . ?
C9 C10 C1 110.6(2) . . ?
C18 C11 C12 109.1(2) . . ?
C18 C11 C10 114.0(3) . . ?
C12 C11 C10 110.4(3) . . ?
C18 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C10 C11 H11 107.7 . . ?
C13 C12 C11 113.9(3) . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O13 C13 C12 122.3(3) . . ?
O13 C13 C14 123.3(3) . . ?
C12 C13 C14 114.3(3) . . ?
C13 C14 C9 107.2(3) . . ?
C13 C14 H14A 110.3 . . ?
C9 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C9 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O21 C20 C7 107.6(3) . . ?
O21 C20 H20A 110.2 . . ?
C7 C20 H20A 110.2 . . ?
O21 C20 H20B 110.2 . . ?
C7 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O22 C21 O21 123.1(3) . . ?
O22 C21 C22 125.7(3) . . ?
O21 C21 C22 111.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O42 C41 O41 124.6(3) . . ?
O42 C41 C42 125.1(3) . . ?
O41 C41 C42 110.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O62 C61 O61 123.2(3) . . ?
O62 C61 C62 125.0(3) . . ?
O61 C61 C62 111.8(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O72 C71 O71 123.5(3) . . ?
O72 C71 C72 125.4(3) . . ?
O71 C71 C72 111.1(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C8 O1 C5 103.4(2) . . ?
C10 O10 H10 109.5 . . ?
C21 O21 C20 114.6(3) . . ?
C41 O41 C4 118.6(3) . . ?
C61 O61 C6 116.5(2) . . ?
C71 O71 C7 119.9(2) . . ?
 
