data_baran193 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C21 H32 O7' 
_chemical_formula_weight          396.47 
  
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' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    9.5699(6) 
_cell_length_b                    6.8599(4) 
_cell_length_c                    14.4110(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.480(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      927.13(9) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     90(2) 
_cell_measurement_reflns_used     5235 
_cell_measurement_theta_min       4.72 
_cell_measurement_theta_max       62.15 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.420 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              428 
_exptl_absorpt_coefficient_mu     0.871 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7221 
_exptl_absorpt_correction_T_max   0.9180 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       90(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        '\f and \w scans' 
_diffrn_reflns_number             5354 
_diffrn_reflns_av_R_equivalents   0.0428 
_diffrn_reflns_av_sigmaI/netI     0.0582 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          4.71 
_diffrn_reflns_theta_max          62.15 
_reflns_number_total              2551 
_reflns_number_gt                 2482 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0600P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.2(3) 
_refine_ls_number_reflns          2551 
_refine_ls_number_parameters      258 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0460 
_refine_ls_R_factor_gt            0.0451 
_refine_ls_wR_factor_ref          0.1203 
_refine_ls_wR_factor_gt           0.1193 
_refine_ls_goodness_of_fit_ref    1.045 
_refine_ls_restrained_S_all       1.045 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
  
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 
O1 O 0.1539(2) 0.6657(4) 0.49747(16) 0.0269(5) Uani 1 1 d . . . 
H1 H 0.1289 0.6676 0.4382 0.040 Uiso 1 1 calc R . . 
O2 O 0.7974(2) 0.5024(3) 0.80140(14) 0.0209(5) Uani 1 1 d . . . 
O3 O 0.2285(2) 1.2746(3) 0.51980(16) 0.0246(5) Uani 1 1 d . . . 
H3 H 0.2581 1.3902 0.5244 0.037 Uiso 1 1 calc R . . 
O4 O 0.6573(2) 1.1961(3) 0.66316(15) 0.0245(5) Uani 1 1 d . . . 
O5 O 0.9862(2) 0.6849(3) 0.87625(14) 0.0227(5) Uani 1 1 d . . . 
O6 O 0.4481(2) 1.4714(3) 0.66042(16) 0.0275(5) Uani 1 1 d . . . 
H6 H 0.5355 1.4447 0.6695 0.041 Uiso 1 1 calc R . . 
O7 O 0.0987(2) 1.1738(4) 0.66297(16) 0.0268(5) Uani 1 1 d . . . 
H7 H 0.1013 1.2200 0.6093 0.040 Uiso 1 1 calc R . . 
C1 C 0.1718(3) 0.8616(5) 0.5325(2) 0.0231(7) Uani 1 1 d . . . 
H1A H 0.0878 0.9419 0.5022 0.028 Uiso 1 1 calc R . . 
C2 C 0.1773(3) 0.8490(5) 0.6380(2) 0.0227(7) Uani 1 1 d . . . 
H2A H 0.2484 0.7490 0.6651 0.027 Uiso 1 1 calc R . . 
H2B H 0.0832 0.8051 0.6485 0.027 Uiso 1 1 calc R . . 
C3 C 0.2158(3) 1.0407(5) 0.6909(2) 0.0211(7) Uani 1 1 d . . . 
C4 C 0.3573(3) 1.1301(5) 0.6697(2) 0.0194(7) Uani 1 1 d . . . 
C5 C 0.4803(3) 0.9882(5) 0.7126(2) 0.0176(7) Uani 1 1 d . . . 
H5 H 0.4551 0.8603 0.6803 0.021 Uiso 1 1 calc R . . 
C6 C 0.6276(3) 1.0404(5) 0.6943(2) 0.0191(7) Uani 1 1 d . . . 
C7 C 0.7391(3) 0.8847(5) 0.7225(2) 0.0199(7) Uani 1 1 d . . . 
H7A H 0.8315 0.9285 0.7089 0.024 Uiso 1 1 calc R . . 
H7B H 0.7102 0.7638 0.6862 0.024 Uiso 1 1 calc R . . 
C8 C 0.7536(3) 0.8462(5) 0.8283(2) 0.0174(6) Uani 1 1 d . . . 
C9 C 0.8361(3) 0.6620(5) 0.8654(2) 0.0194(7) Uani 1 1 d . . . 
C10 C 0.9164(3) 0.4632(5) 0.7575(2) 0.0220(7) Uani 1 1 d . . . 
H10A H 0.9123 0.5431 0.6998 0.026 Uiso 1 1 calc R . . 
H10B H 0.9209 0.3236 0.7410 0.026 Uiso 1 1 calc R . . 
C11 C 0.3428(3) 1.1450(5) 0.5605(2) 0.0211(7) Uani 1 1 d . . . 
H11 H 0.4342 1.1953 0.5461 0.025 Uiso 1 1 calc R . . 
C12 C 0.3079(3) 0.9515(5) 0.5114(2) 0.0208(7) Uani 1 1 d . . . 
H12A H 0.3883 0.8604 0.5321 0.025 Uiso 1 1 calc R . . 
H12B H 0.2968 0.9702 0.4422 0.025 Uiso 1 1 calc R . . 
C13 C 0.8206(3) 1.0240(5) 0.8840(2) 0.0218(7) Uani 1 1 d . . . 
H13A H 0.7659 1.1410 0.8607 0.033 Uiso 1 1 calc R . . 
H13B H 0.9192 1.0391 0.8758 0.033 Uiso 1 1 calc R . . 
H13C H 0.8195 1.0060 0.9514 0.033 Uiso 1 1 calc R . . 
C14 C 1.0402(3) 0.5205(5) 0.8337(2) 0.0242(7) Uani 1 1 d . . . 
H14A H 1.0671 0.4138 0.8801 0.029 Uiso 1 1 calc R . . 
H14B H 1.1240 0.5565 0.8067 0.029 Uiso 1 1 calc R . . 
C15 C 0.7867(3) 0.6150(5) 0.9580(2) 0.0236(7) Uani 1 1 d . . . 
H15A H 0.8561 0.6650 1.0132 0.028 Uiso 1 1 calc R . . 
H15B H 0.7768 0.4724 0.9653 0.028 Uiso 1 1 calc R . . 
C16 C 0.6407(3) 0.7176(5) 0.9503(2) 0.0216(7) Uani 1 1 d . . . 
H16A H 0.5669 0.6246 0.9619 0.026 Uiso 1 1 calc R . . 
H16B H 0.6472 0.8265 0.9960 0.026 Uiso 1 1 calc R . . 
C17 C 0.6072(3) 0.7922(5) 0.8487(2) 0.0186(7) Uani 1 1 d . . . 
H17 H 0.5742 0.6762 0.8082 0.022 Uiso 1 1 calc R . . 
C18 C 0.4931(3) 0.9477(5) 0.8206(2) 0.0186(7) Uani 1 1 d . . . 
H18 H 0.5231 1.0698 0.8571 0.022 Uiso 1 1 calc R . . 
C19 C 0.3509(3) 0.8796(5) 0.8407(2) 0.0217(7) Uani 1 1 d . . . 
H19A H 0.3572 0.8746 0.9101 0.026 Uiso 1 1 calc R . . 
H19B H 0.3314 0.7458 0.8156 0.026 Uiso 1 1 calc R . . 
C20 C 0.2268(3) 1.0120(5) 0.7967(2) 0.0226(7) Uani 1 1 d . . . 
H20A H 0.1367 0.9548 0.8080 0.027 Uiso 1 1 calc R . . 
H20B H 0.2392 1.1406 0.8285 0.027 Uiso 1 1 calc R . . 
C21 C 0.3792(3) 1.3408(5) 0.7125(2) 0.0205(7) Uani 1 1 d . . . 
H21A H 0.2848 1.3953 0.7165 0.025 Uiso 1 1 calc R . . 
H21B H 0.4359 1.3315 0.7777 0.025 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
O1 0.0292(12) 0.0196(12) 0.0288(11) -0.0089(11) -0.0021(9) 0.0039(10) 
O2 0.0188(10) 0.0182(12) 0.0276(11) -0.0036(10) 0.0088(8) 0.0004(10) 
O3 0.0266(12) 0.0178(12) 0.0273(11) 0.0019(10) 0.0001(9) 0.0047(10) 
O4 0.0218(10) 0.0223(14) 0.0297(12) 0.0088(11) 0.0059(9) -0.0009(10) 
O5 0.0153(10) 0.0222(12) 0.0305(11) -0.0020(10) 0.0040(8) 0.0019(10) 
O6 0.0249(11) 0.0199(13) 0.0378(12) 0.0014(10) 0.0062(10) -0.0037(10) 
O7 0.0198(11) 0.0250(13) 0.0353(12) -0.0028(12) 0.0051(9) 0.0079(11) 
C1 0.0217(15) 0.0156(17) 0.0300(17) -0.0037(14) 0.0004(13) 0.0064(14) 
C2 0.0135(13) 0.0219(18) 0.0330(17) 0.0002(15) 0.0056(12) -0.0017(14) 
C3 0.0121(14) 0.0214(18) 0.0296(17) -0.0031(14) 0.0038(12) 0.0016(13) 
C4 0.0170(15) 0.0185(17) 0.0224(16) 0.0000(14) 0.0032(12) -0.0008(13) 
C5 0.0153(14) 0.0176(17) 0.0204(15) -0.0010(13) 0.0047(11) -0.0038(13) 
C6 0.0194(15) 0.0243(18) 0.0135(14) 0.0000(13) 0.0030(11) -0.0044(14) 
C7 0.0186(14) 0.0202(18) 0.0221(15) 0.0008(14) 0.0067(12) -0.0019(14) 
C8 0.0179(14) 0.0118(16) 0.0224(15) -0.0014(13) 0.0038(12) -0.0017(13) 
C9 0.0180(14) 0.0183(17) 0.0222(15) -0.0034(14) 0.0045(12) -0.0008(14) 
C10 0.0197(14) 0.0169(17) 0.0317(17) 0.0009(14) 0.0106(13) 0.0037(13) 
C11 0.0212(15) 0.0221(18) 0.0194(15) 0.0009(13) 0.0029(12) 0.0022(14) 
C12 0.0218(15) 0.0227(18) 0.0173(14) -0.0005(13) 0.0022(12) 0.0019(14) 
C13 0.0216(15) 0.0150(17) 0.0273(16) -0.0017(13) 0.0014(12) -0.0012(14) 
C14 0.0195(15) 0.0215(18) 0.0325(17) 0.0016(15) 0.0070(12) 0.0019(14) 
C15 0.0257(16) 0.0214(18) 0.0240(16) 0.0060(14) 0.0057(13) 0.0025(14) 
C16 0.0265(16) 0.0170(17) 0.0228(15) 0.0027(13) 0.0083(12) 0.0043(14) 
C17 0.0183(15) 0.0171(18) 0.0210(15) -0.0036(13) 0.0054(12) -0.0033(13) 
C18 0.0190(15) 0.0173(17) 0.0209(15) -0.0008(13) 0.0077(12) 0.0032(13) 
C19 0.0213(15) 0.0216(18) 0.0239(15) -0.0033(14) 0.0084(12) -0.0016(14) 
C20 0.0199(15) 0.0204(18) 0.0294(16) -0.0067(14) 0.0093(13) 0.0000(14) 
C21 0.0254(15) 0.0123(16) 0.0228(15) -0.0014(13) 0.0023(12) -0.0010(14) 
  
_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 
O1 C1 1.433(4) . ? 
O1 H1 0.8400 . ? 
O2 C9 1.432(4) . ? 
O2 C10 1.433(3) . ? 
O3 C11 1.441(4) . ? 
O3 H3 0.8400 . ? 
O4 C6 1.214(4) . ? 
O5 C9 1.422(4) . ? 
O5 C14 1.429(4) . ? 
O6 C21 1.414(4) . ? 
O6 H6 0.8400 . ? 
O7 C3 1.440(4) . ? 
O7 H7 0.8400 . ? 
C1 C2 1.513(5) . ? 
C1 C12 1.526(4) . ? 
C1 H1A 1.0000 . ? 
C2 C3 1.528(5) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C20 1.520(4) . ? 
C3 C4 1.571(4) . ? 
C4 C11 1.556(4) . ? 
C4 C5 1.557(4) . ? 
C4 C21 1.569(4) . ? 
C5 C6 1.527(4) . ? 
C5 C18 1.563(4) . ? 
C5 H5 1.0000 . ? 
C6 C7 1.508(5) . ? 
C7 C8 1.526(4) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 C13 1.529(4) . ? 
C8 C9 1.529(5) . ? 
C8 C17 1.533(4) . ? 
C9 C15 1.537(4) . ? 
C10 C14 1.499(4) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.510(5) . ? 
C11 H11 1.0000 . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.549(4) . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 C17 1.523(4) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C18 1.523(4) . ? 
C17 H17 1.0000 . ? 
C18 C19 1.520(4) . ? 
C18 H18 1.0000 . ? 
C19 C20 1.528(5) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
  
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 
C1 O1 H1 109.5 . . ? 
C9 O2 C10 107.5(2) . . ? 
C11 O3 H3 109.5 . . ? 
C9 O5 C14 108.0(2) . . ? 
C21 O6 H6 109.5 . . ? 
C3 O7 H7 109.5 . . ? 
O1 C1 C2 106.2(3) . . ? 
O1 C1 C12 110.8(3) . . ? 
C2 C1 C12 111.2(3) . . ? 
O1 C1 H1A 109.5 . . ? 
C2 C1 H1A 109.5 . . ? 
C12 C1 H1A 109.5 . . ? 
C1 C2 C3 114.2(3) . . ? 
C1 C2 H2A 108.7 . . ? 
C3 C2 H2A 108.7 . . ? 
C1 C2 H2B 108.7 . . ? 
C3 C2 H2B 108.7 . . ? 
H2A C2 H2B 107.6 . . ? 
O7 C3 C20 104.9(2) . . ? 
O7 C3 C2 108.0(2) . . ? 
C20 C3 C2 110.6(3) . . ? 
O7 C3 C4 110.5(3) . . ? 
C20 C3 C4 110.8(2) . . ? 
C2 C3 C4 111.7(2) . . ? 
C11 C4 C5 110.5(2) . . ? 
C11 C4 C21 108.3(2) . . ? 
C5 C4 C21 112.9(2) . . ? 
C11 C4 C3 108.4(2) . . ? 
C5 C4 C3 107.0(2) . . ? 
C21 C4 C3 109.6(2) . . ? 
C6 C5 C4 115.8(3) . . ? 
C6 C5 C18 108.7(2) . . ? 
C4 C5 C18 114.2(2) . . ? 
C6 C5 H5 105.7 . . ? 
C4 C5 H5 105.7 . . ? 
C18 C5 H5 105.7 . . ? 
O4 C6 C7 121.2(3) . . ? 
O4 C6 C5 124.2(3) . . ? 
C7 C6 C5 114.5(3) . . ? 
C6 C7 C8 108.1(2) . . ? 
C6 C7 H7A 110.1 . . ? 
C8 C7 H7A 110.1 . . ? 
C6 C7 H7B 110.1 . . ? 
C8 C7 H7B 110.1 . . ? 
H7A C7 H7B 108.4 . . ? 
C7 C8 C13 109.4(3) . . ? 
C7 C8 C9 115.4(2) . . ? 
C13 C8 C9 110.0(2) . . ? 
C7 C8 C17 109.2(2) . . ? 
C13 C8 C17 113.3(2) . . ? 
C9 C8 C17 99.3(2) . . ? 
O5 C9 O2 106.4(2) . . ? 
O5 C9 C8 112.8(3) . . ? 
O2 C9 C8 111.0(2) . . ? 
O5 C9 C15 114.0(2) . . ? 
O2 C9 C15 108.3(3) . . ? 
C8 C9 C15 104.5(2) . . ? 
O2 C10 C14 102.1(2) . . ? 
O2 C10 H10A 111.4 . . ? 
C14 C10 H10A 111.4 . . ? 
O2 C10 H10B 111.4 . . ? 
C14 C10 H10B 111.4 . . ? 
H10A C10 H10B 109.2 . . ? 
O3 C11 C12 105.8(2) . . ? 
O3 C11 C4 111.1(2) . . ? 
C12 C11 C4 112.5(3) . . ? 
O3 C11 H11 109.1 . . ? 
C12 C11 H11 109.1 . . ? 
C4 C11 H11 109.1 . . ? 
C11 C12 C1 112.4(3) . . ? 
C11 C12 H12A 109.1 . . ? 
C1 C12 H12A 109.1 . . ? 
C11 C12 H12B 109.1 . . ? 
C1 C12 H12B 109.1 . . ? 
H12A C12 H12B 107.9 . . ? 
C8 C13 H13A 109.5 . . ? 
C8 C13 H13B 109.5 . . ? 
H13A C13 H13B 109.5 . . ? 
C8 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
O5 C14 C10 102.7(2) . . ? 
O5 C14 H14A 111.2 . . ? 
C10 C14 H14A 111.2 . . ? 
O5 C14 H14B 111.2 . . ? 
C10 C14 H14B 111.2 . . ? 
H14A C14 H14B 109.1 . . ? 
C9 C15 C16 105.7(2) . . ? 
C9 C15 H15A 110.6 . . ? 
C16 C15 H15A 110.6 . . ? 
C9 C15 H15B 110.6 . . ? 
C16 C15 H15B 110.6 . . ? 
H15A C15 H15B 108.7 . . ? 
C17 C16 C15 103.7(2) . . ? 
C17 C16 H16A 111.0 . . ? 
C15 C16 H16A 111.0 . . ? 
C17 C16 H16B 111.0 . . ? 
C15 C16 H16B 111.0 . . ? 
H16A C16 H16B 109.0 . . ? 
C18 C17 C16 119.5(2) . . ? 
C18 C17 C8 114.5(3) . . ? 
C16 C17 C8 103.9(2) . . ? 
C18 C17 H17 106.0 . . ? 
C16 C17 H17 106.0 . . ? 
C8 C17 H17 106.0 . . ? 
C19 C18 C17 110.9(3) . . ? 
C19 C18 C5 110.4(2) . . ? 
C17 C18 C5 107.4(2) . . ? 
C19 C18 H18 109.4 . . ? 
C17 C18 H18 109.4 . . ? 
C5 C18 H18 109.4 . . ? 
C18 C19 C20 112.9(3) . . ? 
C18 C19 H19A 109.0 . . ? 
C20 C19 H19A 109.0 . . ? 
C18 C19 H19B 109.0 . . ? 
C20 C19 H19B 109.0 . . ? 
H19A C19 H19B 107.8 . . ? 
C3 C20 C19 112.7(2) . . ? 
C3 C20 H20A 109.0 . . ? 
C19 C20 H20A 109.0 . . ? 
C3 C20 H20B 109.0 . . ? 
C19 C20 H20B 109.0 . . ? 
H20A C20 H20B 107.8 . . ? 
O6 C21 C4 114.6(2) . . ? 
O6 C21 H21A 108.6 . . ? 
C4 C21 H21A 108.6 . . ? 
O6 C21 H21B 108.6 . . ? 
C4 C21 H21B 108.6 . . ? 
H21A C21 H21B 107.6 . . ? 
  
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              62.15 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.243 
_refine_diff_density_min   -0.237 
_refine_diff_density_rms    0.053