# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1498 data_crtetra _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H21 Cr O9' _chemical_formula_weight 457.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 '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)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 13.240(10) _cell_length_b 13.79(2) _cell_length_c 11.200(10) _cell_angle_alpha 90.00 _cell_angle_beta 112.63(7) _cell_angle_gamma 90.00 _cell_volume 1887(4) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.610 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 948 _exptl_absorpt_coefficient_mu 0.660 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4762 _diffrn_reflns_av_R_equivalents 0.1971 _diffrn_reflns_av_sigmaI/netI 0.6091 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _reflns_number_total 4537 _reflns_number_gt 898 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0727P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4537 _refine_ls_number_parameters 247 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.4195 _refine_ls_R_factor_gt 0.0860 _refine_ls_wR_factor_ref 0.2616 _refine_ls_wR_factor_gt 0.1551 _refine_ls_goodness_of_fit_ref 0.926 _refine_ls_goodness_of_fit_all 0.926 _refine_ls_restrained_S_all 0.926 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 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 Cr1 Cr -0.04899(15) -0.17200(16) 0.15310(18) 0.0302(6) Uani 1 1 d . . . C1 C 0.1034(6) -0.2033(8) 0.3100(7) 0.051(4) Uani 1 1 d G . . H1 H 0.1192 -0.2177 0.3965 0.061 Uiso 1 1 calc R . . C2 C 0.1043(6) -0.1076(6) 0.2715(8) 0.042(4) Uani 1 1 d G . . H2 H 0.1208 -0.0579 0.3323 0.050 Uiso 1 1 calc R . . C3 C 0.0807(6) -0.0861(6) 0.1423(10) 0.042(4) Uani 1 1 d G . . H3 H 0.0814 -0.0220 0.1166 0.050 Uiso 1 1 calc R . . C4 C 0.0562(6) -0.1603(8) 0.0516(7) 0.051(4) Uani 1 1 d G . . H4 H 0.0404 -0.1459 -0.0349 0.061 Uiso 1 1 calc R . . C5 C 0.0552(6) -0.2560(7) 0.0900(9) 0.042(4) Uani 1 1 d G . . H5 H 0.0388 -0.3057 0.0293 0.051 Uiso 1 1 calc R . . C6 C 0.0788(6) -0.2775(5) 0.2192(11) 0.053(4) Uani 1 1 d G . . H6 H 0.0782 -0.3416 0.2450 0.064 Uiso 1 1 calc R . . C7 C -0.1528(7) -0.1960(14) 0.2542(9) 0.085(8) Uani 1 1 d G . . H7 H -0.1370 -0.2174 0.3382 0.102 Uiso 1 1 calc R . . C8 C -0.1763(7) -0.2626(7) 0.1540(16) 0.072(6) Uani 1 1 d G . . H8 H -0.1763 -0.3286 0.1709 0.087 Uiso 1 1 calc R . . C9 C -0.1999(6) -0.2305(9) 0.0285(12) 0.056(4) Uani 1 1 d G . . H9 H -0.2156 -0.2751 -0.0386 0.067 Uiso 1 1 calc R . . C10 C -0.1999(7) -0.1318(11) 0.0032(10) 0.072(6) Uani 1 1 d G . . H10 H -0.2156 -0.1104 -0.0808 0.086 Uiso 1 1 calc R . . C11 C -0.1764(8) -0.0652(6) 0.1034(18) 0.084(6) Uani 1 1 d G . . H11 H -0.1764 0.0008 0.0865 0.101 Uiso 1 1 calc R . . C12 C -0.1528(7) -0.0973(12) 0.2290(14) 0.108(9) Uani 1 1 d G . . H12 H -0.1371 -0.0527 0.2960 0.130 Uiso 1 1 calc R . . C25 C 0.1122(7) 0.3617(7) 0.4185(9) 0.013(2) Uani 1 1 d . . . H25 H 0.1355 0.3281 0.5019 0.015 Uiso 1 1 calc R . . C26 C -0.0131(8) 0.3776(7) 0.3659(10) 0.022(3) Uani 1 1 d . . . H26 H -0.0437 0.3715 0.4325 0.027 Uiso 1 1 calc R . . C27 C -0.0292(8) 0.2851(8) 0.2812(11) 0.026(3) Uani 1 1 d . . . H27 H -0.0734 0.2973 0.1896 0.032 Uiso 1 1 calc R . . C28 C 0.0958(8) 0.2873(8) 0.3118(10) 0.022(3) Uani 1 1 d . . . H28 H 0.1085 0.3183 0.2401 0.026 Uiso 1 1 calc R . . C29 C 0.1845(8) 0.4497(8) 0.4322(11) 0.022(3) Uani 1 1 d . . . C30 C -0.0486(8) 0.4677(9) 0.2868(12) 0.030(3) Uani 1 1 d . . . C31 C -0.0704(9) 0.2022(8) 0.3334(13) 0.032(3) Uani 1 1 d . . . C32 C 0.1521(9) 0.1882(10) 0.3397(11) 0.032(3) Uani 1 1 d . . . O1 O 0.2546(6) 0.4488(6) 0.3841(9) 0.046(3) Uani 1 1 d . . . O2 O 0.1689(5) 0.5196(5) 0.4962(7) 0.030(2) Uani 1 1 d . . . O3 O -0.0210(7) 0.4869(6) 0.1983(8) 0.045(3) Uani 1 1 d . . . O4 O -0.1145(6) 0.5272(6) 0.3146(8) 0.044(2) Uani 1 1 d . . . O5 O -0.1718(6) 0.1791(7) 0.2724(8) 0.063(3) Uani 1 1 d . . . O6 O -0.0178(8) 0.1696(8) 0.4391(9) 0.077(3) Uani 1 1 d . . . O7 O 0.2258(5) 0.1798(6) 0.4565(7) 0.038(2) Uani 1 1 d . . . O8 O 0.1272(8) 0.1234(7) 0.2588(8) 0.069(3) Uani 1 1 d . . . H20 H 0.1400 0.4854 0.5748 0.050 Uiso 1 1 d . . . H70 H 0.2594 0.1023 0.4672 0.050 Uiso 1 1 d . . . O9 O -0.3898(13) 0.0627(13) 0.0557(17) 0.202(8) Uani 1 1 d . . . 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 Cr1 0.0256(10) 0.0358(13) 0.0277(11) 0.0013(12) 0.0087(8) 0.0019(12) C1 0.022(7) 0.072(12) 0.036(8) 0.016(8) -0.014(6) 0.012(7) C2 0.031(7) 0.049(10) 0.028(8) -0.017(7) -0.009(6) -0.012(7) C3 0.025(7) 0.043(10) 0.055(10) 0.009(8) 0.011(7) -0.012(6) C4 0.023(7) 0.089(13) 0.042(9) 0.018(10) 0.014(6) 0.005(9) C5 0.041(8) 0.039(10) 0.054(10) -0.015(8) 0.026(7) 0.003(7) C6 0.016(7) 0.063(12) 0.078(11) 0.016(10) 0.015(7) -0.001(7) C7 0.031(9) 0.18(2) 0.047(11) 0.038(14) 0.017(8) -0.013(13) C8 0.022(8) 0.072(13) 0.106(15) 0.059(13) 0.007(9) -0.013(8) C9 0.016(7) 0.067(12) 0.067(12) -0.023(10) -0.003(7) -0.014(8) C10 0.025(8) 0.138(19) 0.047(10) 0.042(12) 0.008(7) 0.009(10) C11 0.058(11) 0.062(14) 0.14(2) 0.006(14) 0.042(14) 0.034(9) C12 0.056(12) 0.20(3) 0.075(16) -0.037(16) 0.030(12) 0.015(16) C25 0.024(6) 0.008(6) 0.008(5) -0.001(4) 0.007(4) 0.001(4) C26 0.028(6) 0.014(7) 0.032(7) 0.000(6) 0.019(5) -0.001(5) C27 0.019(6) 0.030(8) 0.032(7) 0.002(6) 0.012(5) 0.002(5) C28 0.022(6) 0.013(7) 0.033(7) 0.002(5) 0.014(5) -0.001(5) C29 0.021(6) 0.013(7) 0.029(7) -0.001(6) 0.005(5) -0.006(5) C30 0.015(6) 0.023(8) 0.047(8) 0.000(7) 0.007(6) 0.010(6) C31 0.024(7) 0.015(8) 0.052(9) 0.003(6) 0.008(6) -0.008(5) C32 0.029(7) 0.036(10) 0.033(8) 0.007(7) 0.013(6) -0.004(6) O1 0.036(5) 0.033(6) 0.084(7) -0.025(5) 0.041(5) -0.012(4) O2 0.024(4) 0.024(5) 0.046(5) -0.016(4) 0.018(4) -0.006(4) O3 0.063(6) 0.036(6) 0.051(6) 0.024(5) 0.038(5) 0.018(5) O4 0.046(5) 0.036(6) 0.057(6) 0.019(5) 0.029(5) 0.023(5) O5 0.030(5) 0.070(7) 0.076(7) 0.029(6) 0.007(4) -0.012(6) O6 0.067(7) 0.088(8) 0.063(7) 0.039(7) 0.011(5) -0.014(7) O7 0.037(5) 0.026(5) 0.032(5) -0.009(5) -0.007(4) 0.004(4) O8 0.099(8) 0.040(7) 0.043(6) -0.020(5) -0.002(5) 0.015(6) O9 0.188(17) 0.23(2) 0.200(17) -0.019(16) 0.083(14) -0.024(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 Cr1 C8 2.101(8) . yes Cr1 C9 2.108(8) . yes Cr1 C7 2.116(9) . yes Cr1 C4 2.116(7) . yes Cr1 C5 2.120(7) . yes Cr1 C3 2.128(7) . yes Cr1 C10 2.130(8) . yes Cr1 C6 2.137(7) . yes Cr1 C12 2.138(9) . yes Cr1 C11 2.145(9) . yes Cr1 C2 2.144(7) . yes Cr1 C1 2.149(7) . yes C1 C2 1.3900 . yes C1 C6 1.3900 . yes C1 H1 0.9300 . yes C2 C3 1.3900 . yes C2 H2 0.9300 . yes C3 C4 1.3900 . yes C3 H3 0.9300 . yes C4 C5 1.3900 . yes C4 H4 0.9300 . yes C5 C6 1.3900 . yes C5 H5 0.9300 . yes C6 H6 0.9300 . yes C7 C8 1.3900 . yes C7 C12 1.3900 . yes C7 H7 0.9300 . yes C8 C9 1.3900 . yes C8 H8 0.9300 . yes C9 C10 1.3900 . yes C9 H9 0.9300 . yes C10 C11 1.3900 . yes C10 H10 0.9300 . yes C11 C12 1.3900 . yes C11 H11 0.9300 . yes C12 H12 0.9300 . yes C25 C29 1.516(13) . yes C25 C28 1.525(13) . yes C25 C26 1.548(13) . yes C25 H25 0.9800 . yes C26 C30 1.493(15) . yes C26 C27 1.555(14) . yes C26 H26 0.9800 . yes C27 C31 1.481(15) . yes C27 C28 1.555(13) . yes C27 H27 0.9800 . yes C28 C32 1.530(15) . yes C28 H28 0.9800 . yes C29 O1 1.240(12) . yes C29 O2 1.264(12) . yes C30 O3 1.210(13) . yes C30 O4 1.320(12) . yes C31 O6 1.205(13) . yes C31 O5 1.291(12) . yes C32 O8 1.224(13) . yes C32 O7 1.302(12) . yes O2 H20 1.1846 . yes O7 H70 1.1467 . yes 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 C8 Cr1 C9 38.56(14) . . yes C8 Cr1 C7 38.48(15) . . yes C9 Cr1 C7 69.5(2) . . yes C8 Cr1 C4 138.0(6) . . yes C9 Cr1 C4 109.0(4) . . yes C7 Cr1 C4 175.4(7) . . yes C8 Cr1 C5 107.6(5) . . yes C9 Cr1 C5 98.2(3) . . yes C7 Cr1 C5 137.1(6) . . yes C4 Cr1 C5 38.31(13) . . yes C8 Cr1 C3 176.2(6) . . yes C9 Cr1 C3 139.1(5) . . yes C7 Cr1 C3 145.3(6) . . yes C4 Cr1 C3 38.24(12) . . yes C5 Cr1 C3 69.05(19) . . yes C8 Cr1 C10 69.36(19) . . yes C9 Cr1 C10 38.29(14) . . yes C7 Cr1 C10 81.80(18) . . yes C4 Cr1 C10 99.7(3) . . yes C5 Cr1 C10 114.4(5) . . yes C3 Cr1 C10 110.1(4) . . yes C8 Cr1 C6 97.1(4) . . yes C9 Cr1 C6 113.0(5) . . yes C7 Cr1 C6 107.4(5) . . yes C4 Cr1 C6 68.96(18) . . yes C5 Cr1 C6 38.11(13) . . yes C3 Cr1 C6 81.37(18) . . yes C10 Cr1 C6 145.9(6) . . yes C8 Cr1 C12 69.2(2) . . yes C9 Cr1 C12 81.80(18) . . yes C7 Cr1 C12 38.14(15) . . yes C4 Cr1 C12 146.5(6) . . yes C5 Cr1 C12 174.9(7) . . yes C3 Cr1 C12 114.2(5) . . yes C10 Cr1 C12 68.7(2) . . yes C6 Cr1 C12 137.3(6) . . yes C8 Cr1 C11 81.80(19) . . yes C9 Cr1 C11 69.0(2) . . yes C7 Cr1 C11 68.8(2) . . yes C4 Cr1 C11 115.0(5) . . yes C5 Cr1 C11 146.7(6) . . yes C3 Cr1 C11 100.0(4) . . yes C10 Cr1 C11 37.95(14) . . yes C6 Cr1 C11 175.1(6) . . yes C12 Cr1 C11 37.88(15) . . yes C8 Cr1 C2 144.5(5) . . yes C9 Cr1 C2 176.9(6) . . yes C7 Cr1 C2 112.9(5) . . yes C4 Cr1 C2 68.82(18) . . yes C5 Cr1 C2 81.37(17) . . yes C3 Cr1 C2 37.97(12) . . yes C10 Cr1 C2 139.3(5) . . yes C6 Cr1 C2 68.44(18) . . yes C12 Cr1 C2 98.9(4) . . yes C11 Cr1 C2 109.8(4) . . yes C8 Cr1 C1 112.3(4) . . yes C9 Cr1 C1 144.8(5) . . yes C7 Cr1 C1 97.4(3) . . yes C4 Cr1 C1 81.37(17) . . yes C5 Cr1 C1 68.66(18) . . yes C3 Cr1 C1 68.52(18) . . yes C10 Cr1 C1 176.2(6) . . yes C6 Cr1 C1 37.85(12) . . yes C12 Cr1 C1 108.5(5) . . yes C11 Cr1 C1 138.4(6) . . yes C2 Cr1 C1 37.79(13) . . yes C2 C1 C6 120.0 . . yes C2 C1 Cr1 70.9(3) . . yes C6 C1 Cr1 70.6(3) . . yes C2 C1 H1 120.0 . . yes C6 C1 H1 120.0 . . yes Cr1 C1 H1 131.2 . . yes C1 C2 C3 120.0 . . yes C1 C2 Cr1 71.3(3) . . yes C3 C2 Cr1 70.4(3) . . yes C1 C2 H2 120.0 . . yes C3 C2 H2 120.0 . . yes Cr1 C2 H2 131.1 . . yes C2 C3 C4 120.0 . . yes C2 C3 Cr1 71.7(3) . . yes C4 C3 Cr1 70.4(3) . . yes C2 C3 H3 120.0 . . yes C4 C3 H3 120.0 . . yes Cr1 C3 H3 130.5 . . yes C3 C4 C5 120.0 . . yes C3 C4 Cr1 71.3(3) . . yes C5 C4 Cr1 71.0(3) . . yes C3 C4 H4 120.0 . . yes C5 C4 H4 120.0 . . yes Cr1 C4 H4 130.2 . . yes C4 C5 C6 120.0 . . yes C4 C5 Cr1 70.7(3) . . yes C6 C5 Cr1 71.6(3) . . yes C4 C5 H5 120.0 . . yes C6 C5 H5 120.0 . . yes Cr1 C5 H5 130.3 . . yes C5 C6 C1 120.0 . . yes C5 C6 Cr1 70.3(3) . . yes C1 C6 Cr1 71.5(3) . . yes C5 C6 H6 120.0 . . yes C1 C6 H6 120.0 . . yes Cr1 C6 H6 130.8 . . yes C8 C7 C12 120.0 . . yes C8 C7 Cr1 70.2(3) . . yes C12 C7 Cr1 71.8(3) . . yes C8 C7 H7 120.0 . . yes C12 C7 H7 120.0 . . yes Cr1 C7 H7 130.7 . . yes C9 C8 C7 120.0 . . yes C9 C8 Cr1 71.0(3) . . yes C7 C8 Cr1 71.3(3) . . yes C9 C8 H8 120.0 . . yes C7 C8 H8 120.0 . . yes Cr1 C8 H8 130.2 . . yes C8 C9 C10 120.0 . . yes C8 C9 Cr1 70.5(3) . . yes C10 C9 Cr1 71.7(3) . . yes C8 C9 H9 120.0 . . yes C10 C9 H9 120.0 . . yes Cr1 C9 H9 130.4 . . yes C11 C10 C9 120.0 . . yes C11 C10 Cr1 71.6(3) . . yes C9 C10 Cr1 70.0(3) . . yes C11 C10 H10 120.0 . . yes C9 C10 H10 120.0 . . yes Cr1 C10 H10 131.1 . . yes C10 C11 C12 120.0 . . yes C10 C11 Cr1 70.4(3) . . yes C12 C11 Cr1 70.8(3) . . yes C10 C11 H11 120.0 . . yes C12 C11 H11 120.0 . . yes Cr1 C11 H11 131.6 . . yes C11 C12 C7 120.0 . . yes C11 C12 Cr1 71.3(3) . . yes C7 C12 Cr1 70.1(3) . . yes C11 C12 H12 120.0 . . yes C7 C12 H12 120.0 . . yes Cr1 C12 H12 131.4 . . yes C29 C25 C28 120.8(9) . . yes C29 C25 C26 117.9(8) . . yes C28 C25 C26 89.3(7) . . yes C29 C25 H25 109.1 . . yes C28 C25 H25 109.1 . . yes C26 C25 H25 109.1 . . yes C30 C26 C25 112.9(8) . . yes C30 C26 C27 112.5(9) . . yes C25 C26 C27 89.5(7) . . yes C30 C26 H26 113.3 . . yes C25 C26 H26 113.3 . . yes C27 C26 H26 113.3 . . yes C31 C27 C28 116.8(9) . . yes C31 C27 C26 112.1(9) . . yes C28 C27 C26 88.0(8) . . yes C31 C27 H27 112.6 . . yes C28 C27 H27 112.6 . . yes C26 C27 H27 112.6 . . yes C25 C28 C32 121.9(9) . . yes C25 C28 C27 90.3(8) . . yes C32 C28 C27 114.9(9) . . yes C25 C28 H28 109.4 . . yes C32 C28 H28 109.4 . . yes C27 C28 H28 109.4 . . yes O1 C29 O2 124.5(10) . . yes O1 C29 C25 119.8(10) . . yes O2 C29 C25 115.7(10) . . yes O3 C30 O4 119.5(12) . . yes O3 C30 C26 122.9(11) . . yes O4 C30 C26 117.6(11) . . yes O6 C31 O5 121.2(12) . . yes O6 C31 C27 120.9(11) . . yes O5 C31 C27 116.6(11) . . yes O8 C32 O7 124.2(12) . . yes O8 C32 C28 122.0(10) . . yes O7 C32 C28 113.8(11) . . yes C29 O2 H20 106.7 . . yes C32 O7 H70 107.4 . . yes _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.98 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.488 _refine_diff_density_min -0.586 _refine_diff_density_rms 0.105