data_global _journal_coden_Cambridge 207 loop_ _publ_author_name 'Ambrosi, Moira' 'Batsanov, Andrei S.' 'Cameron, Neil R.' 'Davis, Benjamin G.' 'Howard, Judith A. K.' 'Hunter, Rob' _publ_contact_author 'Dr Neil Cameron' _publ_contact_author_address ; Chemistry University of Durham South Rd. Durham DH1 3LE UNITED KINGDOM ; _publ_contact_author_email N.R.CAMERON@DURHAM.AC.UK _journal_name_full 'Journal of the Chemical Society, Perkin Transactions 1' _publ_section_title ; Influence of Preparation Procedure on Polymer Composition: Synthesis and Characterisation of Polymethacrylates Bearing b-D-Glucopyranoside and b-D-Galactopyranoside Residues ; #====================================================================== data_1a _database_code_CSD 171347 _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2-(tetra-2',3',4',6'-O-acetyl-\b-D-glucosyloxy)ethyl methacrylate ; _chemical_name_common ? _chemical_melting_point '77--79\% C' _chemical_formula_moiety ? _chemical_formula_sum 'C20 H28 O12' _chemical_formula_weight 460.42 _ccdc_compound_id '1a' _ccdc_biological_activity '?' _ccdc_comments '?' _chemical_absolute_configuration syn _chemical_optical_rotation '[\a]~D~^27.9^ = -12.8 (c 0.14, CHCl~3~)' _reflns_Friedel_coverage 0.88 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.442(2) _cell_length_b 12.466(4) _cell_length_c 21.904(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2305(1) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6028 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 29.0 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.7 _exptl_crystal_size_min 1.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 0.111 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 0.00 1.00 0.0500 0.00 0.00 -1.00 0.0500 0.00 1.00 0.00 0.3500 0.00 -1.00 0.00 0.3500 3.00 1.00 0.00 0.4000 -1.00 1.00 0.00 0.5500 1.00 -1.00 0.00 0.5500 _exptl_special_details ;The data collection nominally covered full sphere of reciprocal space, by a combination of 5 sets of \w scans; each set at different \f and/or 2\q angles and each scan (10 sec exposure) covering 0.3\% in \w. Crystal to detector distance 4.51 cm. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART 1K CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% 0 _diffrn_reflns_number 28228 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_sigmaI/netI 0.0255 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 29.0 _reflns_number_total 6082 _reflns_number_gt 5679 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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. The olefinic H atoms were refined in isotropic approximation (refall), methyl groups as rotating rigid bodies with a common (refined) U for three H atoms; other H atoms 'riding'. The absolute configuration could not be determined directly, was assigned from the known one of the starting material. 2631 Friedel pairs were measured, of which 2430 observed. ; _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^)+(0.0506P)^2^+0.5225P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _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 -0.1(6) _refine_ls_number_reflns 6082 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0404 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0971 _refine_ls_wR_factor_gt 0.0938 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.021 _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 0.66194(11) 0.61041(8) 0.24748(5) 0.0240(2) Uani 1 1 d . . . O2 O 0.39079(11) 0.54306(8) 0.18033(4) 0.02290(19) Uani 1 1 d . . . O3 O 0.13277(11) 0.46898(7) 0.25450(4) 0.02124(19) Uani 1 1 d . . . O4 O 0.08428(12) 0.60440(8) 0.35890(5) 0.0254(2) Uani 1 1 d . . . O5 O 0.51166(11) 0.62381(7) 0.33364(4) 0.02194(19) Uani 1 1 d . . . O6 O 0.42843(13) 0.56365(8) 0.45196(5) 0.0275(2) Uani 1 1 d . . . O8 O 0.58951(13) 0.78650(8) 0.16365(5) 0.0266(2) Uani 1 1 d . . . O9 O 0.59057(18) 0.71625(15) 0.06945(6) 0.0526(4) Uani 1 1 d . . . O13 O 0.51326(16) 0.38315(9) 0.17123(5) 0.0382(3) Uani 1 1 d . . . O15 O 0.01913(12) 0.57142(8) 0.18126(5) 0.0279(2) Uani 1 1 d . . . O17 O 0.06004(16) 0.46759(13) 0.42588(7) 0.0486(3) Uani 1 1 d . . . O19 O 0.4941(3) 0.64746(13) 0.53805(7) 0.0755(7) Uani 1 1 d . . . C1 C 0.50882(15) 0.62774(10) 0.26854(6) 0.0205(2) Uani 1 1 d . . . H1 H 0.4687 0.6989 0.2543 0.027 Uiso 1 1 d R . . C2 C 0.40118(14) 0.53788(10) 0.24604(6) 0.0195(2) Uani 1 1 d . . . H2 H 0.4422 0.4664 0.2594 0.025 Uiso 1 1 d R . . C3 C 0.23506(14) 0.55721(10) 0.27095(6) 0.0187(2) Uani 1 1 d . . . H3 H 0.1919 0.6250 0.2531 0.024 Uiso 1 1 d R . . C4 C 0.23827(15) 0.56685(10) 0.34018(6) 0.0198(2) Uani 1 1 d . . . H4 H 0.2632 0.4962 0.3595 0.026 Uiso 1 1 d R . . C5 C 0.36050(15) 0.65185(10) 0.35870(6) 0.0209(2) Uani 1 1 d . . . H5 H 0.3273 0.7223 0.3410 0.027 Uiso 1 1 d R . . C6 C 0.38146(18) 0.66582(11) 0.42664(7) 0.0256(3) Uani 1 1 d . . . H6A H 0.4638 0.7205 0.4349 0.033 Uiso 1 1 d R . . H6B H 0.2810 0.6900 0.4454 0.033 Uiso 1 1 d R . . C7 C 0.75315(15) 0.70757(11) 0.24041(6) 0.0228(3) Uani 1 1 d . . . H7A H 0.8643 0.6941 0.2526 0.030 Uiso 1 1 d R . . H7B H 0.7097 0.7641 0.2674 0.030 Uiso 1 1 d R . . C8 C 0.74808(16) 0.74506(12) 0.17498(6) 0.0255(3) Uani 1 1 d . . . H8A H 0.8278 0.8021 0.1682 0.033 Uiso 1 1 d R . . H8B H 0.7714 0.6847 0.1470 0.033 Uiso 1 1 d R . . C9 C 0.52095(19) 0.76140(13) 0.10982(6) 0.0313(3) Uani 1 1 d . . . C10 C 0.3506(2) 0.79499(13) 0.10784(7) 0.0329(3) Uani 1 1 d . . . C11 C 0.2820(2) 0.85410(15) 0.16094(9) 0.0401(4) Uani 1 1 d . . . H111 H 0.1688 0.8668 0.1541 0.054(4) Uiso 1 1 d R . . H112 H 0.3367 0.9230 0.1654 0.054(4) Uiso 1 1 d R . . H113 H 0.2961 0.8117 0.1982 0.054(4) Uiso 1 1 d R . . C12 C 0.2672(3) 0.76867(18) 0.05843(9) 0.0450(4) Uani 1 1 d . . . H121 H 0.319(2) 0.7298(17) 0.0297(10) 0.034(5) Uiso 1 1 d . . . H122 H 0.156(3) 0.789(2) 0.0541(11) 0.051(6) Uiso 1 1 d . . . C13 C 0.44977(16) 0.45944(11) 0.14805(7) 0.0255(3) Uani 1 1 d . . . C14 C 0.4250(3) 0.47516(16) 0.08088(8) 0.0427(4) Uani 1 1 d . . . H141 H 0.5103 0.5196 0.0641 0.090(6) Uiso 1 1 d R . . H142 H 0.3229 0.5106 0.0739 0.090(6) Uiso 1 1 d R . . H143 H 0.4250 0.4051 0.0605 0.090(6) Uiso 1 1 d R . . C15 C 0.02865(14) 0.48696(11) 0.20778(6) 0.0219(2) Uani 1 1 d . . . C16 C -0.06898(18) 0.38952(13) 0.19405(7) 0.0305(3) Uani 1 1 d . . . H161 H -0.1817 0.4082 0.1955 0.058(4) Uiso 1 1 d R . . H162 H -0.0465 0.3340 0.2245 0.058(4) Uiso 1 1 d R . . H163 H -0.0426 0.3625 0.1533 0.058(4) Uiso 1 1 d R . . C17 C 0.00773(17) 0.54798(13) 0.40337(6) 0.0298(3) Uani 1 1 d . . . C18 C -0.1458(2) 0.60146(17) 0.41915(8) 0.0404(4) Uani 1 1 d . . . H181 H -0.2017 0.5588 0.4500 0.066(4) Uiso 1 1 d R . . H182 H -0.2116 0.6074 0.3824 0.066(4) Uiso 1 1 d R . . H183 H -0.1245 0.6733 0.4354 0.066(4) Uiso 1 1 d R . . C19 C 0.4823(2) 0.56550(14) 0.50942(7) 0.0366(3) Uani 1 1 d . . . C20 C 0.5267(3) 0.45544(15) 0.53117(8) 0.0436(4) Uani 1 1 d . . . H201 H 0.5034 0.4491 0.5749 0.078(5) Uiso 1 1 d R . . H202 H 0.6400 0.4436 0.5243 0.078(5) Uiso 1 1 d R . . H203 H 0.4656 0.4017 0.5085 0.078(5) Uiso 1 1 d 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 0.0207(4) 0.0177(4) 0.0335(5) 0.0016(4) 0.0028(4) 0.0004(3) O2 0.0272(4) 0.0216(4) 0.0198(4) 0.0011(4) 0.0006(3) 0.0054(4) O3 0.0228(4) 0.0185(4) 0.0224(4) 0.0009(3) -0.0040(3) -0.0032(3) O4 0.0233(4) 0.0268(5) 0.0261(5) -0.0009(4) 0.0036(4) 0.0000(4) O5 0.0214(4) 0.0209(4) 0.0235(4) 0.0016(3) -0.0019(4) -0.0001(4) O6 0.0360(5) 0.0239(5) 0.0228(5) 0.0018(4) -0.0057(4) -0.0018(4) O8 0.0309(5) 0.0243(5) 0.0246(5) -0.0001(4) -0.0036(4) 0.0011(4) O9 0.0481(7) 0.0846(11) 0.0251(6) -0.0119(6) 0.0064(5) -0.0101(8) O13 0.0565(7) 0.0230(5) 0.0350(6) -0.0006(4) 0.0074(6) 0.0122(5) O15 0.0313(5) 0.0275(5) 0.0248(5) 0.0010(4) -0.0052(4) 0.0048(4) O17 0.0387(6) 0.0606(9) 0.0466(7) 0.0257(7) 0.0058(5) -0.0039(6) O19 0.1473(19) 0.0476(8) 0.0314(7) -0.0134(6) -0.0309(9) 0.0289(11) C1 0.0202(5) 0.0182(6) 0.0230(6) 0.0018(4) -0.0004(5) 0.0010(5) C2 0.0210(5) 0.0182(5) 0.0194(5) 0.0009(4) -0.0004(4) 0.0012(4) C3 0.0205(5) 0.0150(5) 0.0206(5) 0.0009(4) -0.0015(4) -0.0017(4) C4 0.0211(5) 0.0180(5) 0.0204(5) -0.0004(5) 0.0000(4) 0.0000(5) C5 0.0230(5) 0.0175(5) 0.0221(6) 0.0004(5) -0.0013(5) -0.0006(4) C6 0.0319(7) 0.0214(6) 0.0235(6) -0.0025(5) -0.0024(5) -0.0010(5) C7 0.0205(5) 0.0210(6) 0.0268(6) -0.0010(5) 0.0003(5) -0.0022(5) C8 0.0259(6) 0.0245(6) 0.0263(6) -0.0007(5) 0.0037(5) -0.0009(5) C9 0.0369(7) 0.0355(8) 0.0216(6) 0.0068(5) -0.0009(5) -0.0114(6) C10 0.0369(7) 0.0312(7) 0.0306(8) 0.0120(6) -0.0064(6) -0.0089(6) C11 0.0371(8) 0.0412(9) 0.0422(9) 0.0037(8) -0.0098(7) 0.0084(7) C12 0.0485(10) 0.0464(10) 0.0402(9) 0.0060(8) -0.0136(8) -0.0083(8) C13 0.0270(6) 0.0227(6) 0.0268(6) -0.0022(5) 0.0049(5) -0.0007(5) C14 0.0622(11) 0.0417(9) 0.0241(7) -0.0035(7) 0.0045(8) 0.0086(9) C15 0.0188(5) 0.0267(6) 0.0201(6) -0.0040(5) 0.0000(4) 0.0019(5) C16 0.0284(6) 0.0326(7) 0.0305(7) -0.0037(6) -0.0043(6) -0.0059(6) C17 0.0255(6) 0.0416(8) 0.0224(6) -0.0028(6) 0.0005(5) -0.0096(6) C18 0.0270(7) 0.0581(11) 0.0360(9) -0.0099(8) 0.0074(6) -0.0068(7) C19 0.0517(9) 0.0383(8) 0.0198(6) -0.0019(6) -0.0008(6) 0.0089(8) C20 0.0662(12) 0.0407(9) 0.0238(7) 0.0030(7) -0.0005(7) 0.0147(9) _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 1.3895(16) . ? O1 C7 1.4435(16) . ? O2 C13 1.3545(17) . ? O2 C2 1.4434(16) . ? O3 C15 1.3675(16) . ? O3 C3 1.4441(15) . ? O4 C17 1.3642(18) . ? O4 C4 1.4412(16) . ? O5 C1 1.4269(16) . ? O5 C5 1.4325(17) . ? O6 C19 1.3385(18) . ? O6 C6 1.4446(18) . ? O8 C9 1.3504(18) . ? O8 C8 1.4562(18) . ? O9 C9 1.202(2) . ? O13 C13 1.2040(19) . ? O15 C15 1.2051(18) . ? O17 C17 1.201(2) . ? O19 C19 1.203(2) . ? C1 C2 1.5243(18) . ? C2 C3 1.5239(17) . ? C3 C4 1.5213(18) . ? C4 C5 1.5337(18) . ? C5 C6 1.509(2) . ? C7 C8 1.508(2) . ? C9 C10 1.498(2) . ? C10 C12 1.332(3) . ? C10 C11 1.494(3) . ? C13 C14 1.499(2) . ? C15 C16 1.498(2) . ? C17 C18 1.498(2) . ? C19 C20 1.500(2) . ? 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 C7 113.66(10) . . ? C13 O2 C2 117.63(10) . . ? C15 O3 C3 116.51(10) . . ? C17 O4 C4 117.58(11) . . ? C1 O5 C5 111.08(10) . . ? C19 O6 C6 116.04(12) . . ? C9 O8 C8 117.42(12) . . ? O1 C1 O5 108.11(10) . . ? O1 C1 C2 109.45(10) . . ? O5 C1 C2 107.94(10) . . ? O2 C2 C3 107.10(10) . . ? O2 C2 C1 109.01(10) . . ? C3 C2 C1 108.46(10) . . ? O3 C3 C4 108.64(10) . . ? O3 C3 C2 109.91(10) . . ? C4 C3 C2 110.67(10) . . ? O4 C4 C3 107.05(10) . . ? O4 C4 C5 107.89(11) . . ? C3 C4 C5 109.29(10) . . ? O5 C5 C6 107.56(11) . . ? O5 C5 C4 109.23(10) . . ? C6 C5 C4 114.81(11) . . ? O6 C6 C5 108.00(11) . . ? O1 C7 C8 110.29(11) . . ? O8 C8 C7 107.33(11) . . ? O9 C9 O8 122.78(16) . . ? O9 C9 C10 125.38(15) . . ? O8 C9 C10 111.83(14) . . ? C12 C10 C11 123.28(18) . . ? C12 C10 C9 117.52(18) . . ? C11 C10 C9 119.19(14) . . ? O13 C13 O2 123.46(13) . . ? O13 C13 C14 125.41(14) . . ? O2 C13 C14 111.13(13) . . ? O15 C15 O3 123.14(12) . . ? O15 C15 C16 125.10(12) . . ? O3 C15 C16 111.77(12) . . ? O17 C17 O4 123.31(14) . . ? O17 C17 C18 126.49(15) . . ? O4 C17 C18 110.19(14) . . ? O19 C19 O6 122.22(16) . . ? O19 C19 C20 126.19(15) . . ? O6 C19 C20 111.58(14) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 O1 C1 O5 -90.14(12) . . . . ? C7 O1 C1 C2 152.53(11) . . . . ? C5 O5 C1 O1 174.12(10) . . . . ? C5 O5 C1 C2 -67.58(12) . . . . ? C13 O2 C2 C3 -127.07(11) . . . . ? C13 O2 C2 C1 115.77(12) . . . . ? O1 C1 C2 O2 -65.04(12) . . . . ? O5 C1 C2 O2 177.52(9) . . . . ? O1 C1 C2 C3 178.67(10) . . . . ? O5 C1 C2 C3 61.23(12) . . . . ? C15 O3 C3 C4 135.20(11) . . . . ? C15 O3 C3 C2 -103.57(12) . . . . ? O2 C2 C3 O3 66.99(12) . . . . ? C1 C2 C3 O3 -175.49(10) . . . . ? O2 C2 C3 C4 -173.01(10) . . . . ? C1 C2 C3 C4 -55.50(13) . . . . ? C17 O4 C4 C3 128.43(12) . . . . ? C17 O4 C4 C5 -114.05(13) . . . . ? O3 C3 C4 O4 -69.67(12) . . . . ? C2 C3 C4 O4 169.57(10) . . . . ? O3 C3 C4 C5 173.73(10) . . . . ? C2 C3 C4 C5 52.98(13) . . . . ? C1 O5 C5 C6 -169.65(10) . . . . ? C1 O5 C5 C4 65.13(13) . . . . ? O4 C4 C5 O5 -172.38(10) . . . . ? C3 C4 C5 O5 -56.32(13) . . . . ? O4 C4 C5 C6 66.73(14) . . . . ? C3 C4 C5 C6 -177.21(11) . . . . ? C19 O6 C6 C5 167.34(13) . . . . ? O5 C5 C6 O6 -63.42(13) . . . . ? C4 C5 C6 O6 58.39(15) . . . . ? C1 O1 C7 C8 -96.81(13) . . . . ? C9 O8 C8 C7 -138.34(12) . . . . ? O1 C7 C8 O8 71.93(13) . . . . ? C8 O8 C9 O9 -7.5(2) . . . . ? C8 O8 C9 C10 171.57(11) . . . . ? O9 C9 C10 C12 3.1(3) . . . . ? O8 C9 C10 C12 -175.97(15) . . . . ? O9 C9 C10 C11 -177.85(18) . . . . ? O8 C9 C10 C11 3.1(2) . . . . ? C2 O2 C13 O13 -1.9(2) . . . . ? C2 O2 C13 C14 178.02(13) . . . . ? C3 O3 C15 O15 -0.64(18) . . . . ? C3 O3 C15 C16 178.99(11) . . . . ? C4 O4 C17 O17 -2.4(2) . . . . ? C4 O4 C17 C18 177.11(12) . . . . ? C6 O6 C19 O19 -1.5(3) . . . . ? C6 O6 C19 C20 179.68(14) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.326 _refine_diff_density_min -0.192 _refine_diff_density_rms 0.040 #===========================================END