Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2003 data_global _publ_contact_author_email MIREILLE.BLANCHARD-DESCE@UNIV-RENNES1.FR _publ_contact_author_name 'Dr Mireille Blanchard-Desce' _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_address ; UMR 6510 CNRS-Universite de Rennes 1 Campus Scientifique de Beaulieu Batiment 10A Rennes F-35042 FRANCE ; _publ_section_title ; Improved transparency-nonlinearity trade-off with boroxine-based octupolar molecules ; _publ_requested_category FO loop_ _publ_author_name M.Blanchard-Desce 'Gilles Alcarez' 'Lisenn Euzenat' 'Claudine Katan' 'Isabelle Ledoux' ; O.Mongin ; 'Michel Vaultier' 'Joseph Zyss' data_le97d _database_code_CSD 216501 _chemical_name_common LE97D _audit_creation_date 2003-09-18T12:21:18-00:00 _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 #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C21 H21 B3 O6' _chemical_formula_sum 'C21 H21 B3 O6' _chemical_formula_weight 401.81 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/N _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.0568(2) _cell_length_b 14.1334(4) _cell_length_c 16.9564(7) _cell_angle_alpha 90 _cell_angle_beta 104.5710(10) _cell_angle_gamma 90 _cell_volume 2100.67(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 12802 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 27.485 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.27 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 840 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.45 -1 0 0 0.45 0 1 0 0.4 0 -1 0 0.35 0 0 1 0.15 0 0 -1 0.15 0 -2 -3 0.2 -6 5 1 0.506 6 -5 -1 0.402 0 -5 6 0.299 0 5 -6 0.286 -2 -5 -4 0.395 2 4 3 0.416 -12 -14 1 0.478 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _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 0.999512E-1 _diffrn_orient_matrix_ub_12 0.160045E-1 _diffrn_orient_matrix_ub_13 0.388245E-1 _diffrn_orient_matrix_ub_21 -0.493422E-1 _diffrn_orient_matrix_ub_22 -0.24158E-2 _diffrn_orient_matrix_ub_23 0.466257E-1 _diffrn_orient_matrix_ub_31 0.249336E-1 _diffrn_orient_matrix_ub_32 -0.689379E-1 _diffrn_orient_matrix_ub_33 0.73795E-2 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0613 _diffrn_reflns_av_unetI/netI 0.0674 _diffrn_reflns_number 17309 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 27.42 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.875 _reflns_number_total 4196 _reflns_number_gt 1954 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs 1990-2000)' _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 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^)+(0.0807P)^2^+0.4766P] 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_number_reflns 4196 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1462 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.1728 _refine_ls_wR_factor_gt 0.1184 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.172 _refine_diff_density_min -0.197 _refine_diff_density_rms 0.046 #----------------------------------------------------------------------------# # 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' B B 0.0013 0.0007 '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 B10 B 0.0692(3) 0.2618(2) 0.46302(18) 0.0555(8) Uani 1 1 d . . . C11 C 0.1326(3) 0.32425(18) 0.40421(15) 0.0522(6) Uani 1 1 d . . . C12 C 0.2725(3) 0.30485(19) 0.38807(15) 0.0561(7) Uani 1 1 d . . . H12 H 0.3268 0.2517 0.4113 0.067 Uiso 1 1 calc R . . C13 C 0.0570(3) 0.4040(2) 0.36733(18) 0.0684(8) Uani 1 1 d . . . H13 H -0.0364 0.4194 0.3773 0.082 Uiso 1 1 calc R . . C14 C 0.1145(3) 0.4621(2) 0.31612(17) 0.0651(8) Uani 1 1 d . . . H14 H 0.0593 0.5143 0.2913 0.078 Uiso 1 1 calc R . . C15 C 0.3328(3) 0.3621(2) 0.33872(16) 0.0607(7) Uani 1 1 d . . . H15 H 0.4271 0.3475 0.3295 0.073 Uiso 1 1 calc R . . C16 C 0.2549(3) 0.44116(18) 0.30263(15) 0.0517(6) Uani 1 1 d . . . C17 C 0.2528(4) 0.5769(2) 0.2182(2) 0.0858(10) Uani 1 1 d . . . H17A H 0.3153 0.6067 0.1873 0.129 Uiso 1 1 calc R . . H17B H 0.2377 0.6196 0.2595 0.129 Uiso 1 1 calc R . . H17C H 0.1558 0.5607 0.1825 0.129 Uiso 1 1 calc R . . O11 O 0.3258(2) 0.49363(14) 0.25534(11) 0.0690(6) Uani 1 1 d . . . B20 B -0.1149(3) 0.2363(2) 0.54120(17) 0.0510(7) Uani 1 1 d . . . C21 C -0.2607(3) 0.26600(17) 0.56601(14) 0.0486(6) Uani 1 1 d . . . C22 C -0.3300(3) 0.35243(19) 0.54311(15) 0.0575(7) Uani 1 1 d . . . H22 H -0.2859 0.3934 0.5127 0.069 Uiso 1 1 calc R . . C23 C -0.3320(3) 0.20738(19) 0.61135(16) 0.0611(7) Uani 1 1 d . . . H23 H -0.2881 0.1492 0.6292 0.073 Uiso 1 1 calc R . . C24 C -0.4654(3) 0.23319(19) 0.63050(17) 0.0657(8) Uani 1 1 d . . . H24 H -0.5118 0.1918 0.6595 0.079 Uiso 1 1 calc R . . C25 C -0.4617(3) 0.38049(19) 0.56337(15) 0.0577(7) Uani 1 1 d . . . H25 H -0.5036 0.4398 0.5478 0.069 Uiso 1 1 calc R . . C26 C -0.5301(3) 0.31993(18) 0.60678(14) 0.0531(7) Uani 1 1 d . . . C27 C -0.7265(4) 0.4321(2) 0.61128(19) 0.0789(9) Uani 1 1 d . . . H27A H -0.8187 0.4367 0.6291 0.118 Uiso 1 1 calc R . . H27B H -0.7487 0.4435 0.5537 0.118 Uiso 1 1 calc R . . H27C H -0.6545 0.4783 0.6394 0.118 Uiso 1 1 calc R . . O21 O -0.6634(2) 0.33980(14) 0.62856(12) 0.0761(6) Uani 1 1 d . . . B30 B 0.0869(3) 0.1242(2) 0.54726(16) 0.0486(7) Uani 1 1 d . . . C31 C 0.1674(3) 0.03170(18) 0.58273(14) 0.0486(6) Uani 1 1 d . . . C32 C 0.2903(3) -0.0063(2) 0.55691(14) 0.0548(7) Uani 1 1 d . . . H32 H 0.3269 0.0259 0.5179 0.066 Uiso 1 1 calc R . . C33 C 0.1176(3) -0.01969(19) 0.64109(15) 0.0539(7) Uani 1 1 d . . . H33 H 0.0355 0.0034 0.659 0.065 Uiso 1 1 calc R . . C34 C 0.1844(3) -0.1031(2) 0.67353(15) 0.0566(7) Uani 1 1 d . . . H34 H 0.1485 -0.1353 0.7128 0.068 Uiso 1 1 calc R . . C35 C 0.3580(3) -0.0901(2) 0.58788(15) 0.0583(7) Uani 1 1 d . . . H35 H 0.4387 -0.1143 0.5694 0.07 Uiso 1 1 calc R . . C36 C 0.3055(3) -0.13855(19) 0.64696(14) 0.0542(7) Uani 1 1 d . . . C37 C 0.3332(5) -0.2723(3) 0.7359(2) 0.1060(14) Uani 1 1 d . . . H37A H 0.3952 -0.3279 0.7496 0.159 Uiso 1 1 calc R . . H37B H 0.2283 -0.2904 0.7159 0.159 Uiso 1 1 calc R . . H37C H 0.3442 -0.2335 0.7835 0.159 Uiso 1 1 calc R . . O31 O 0.3805(2) -0.22045(15) 0.67461(11) 0.0784(6) Uani 1 1 d . . . O1 O -0.03922(19) 0.15445(12) 0.57187(10) 0.0552(5) Uani 1 1 d . . . O2 O 0.13885(18) 0.17793(12) 0.49191(10) 0.0568(5) Uani 1 1 d . . . O3 O -0.05751(19) 0.29039(12) 0.48806(11) 0.0612(5) 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 B10 0.0544(18) 0.0469(19) 0.0656(18) -0.0043(15) 0.0157(15) 0.0027(15) C11 0.0524(15) 0.0428(15) 0.0648(15) -0.0025(12) 0.0209(12) 0.0031(13) C12 0.0588(16) 0.0462(17) 0.0657(16) 0.0047(13) 0.0200(13) 0.0136(13) C13 0.0558(16) 0.0598(19) 0.099(2) 0.0117(16) 0.0366(16) 0.0169(15) C14 0.0582(16) 0.0545(18) 0.0869(19) 0.0167(15) 0.0264(15) 0.0190(14) C15 0.0554(16) 0.0613(19) 0.0724(17) 0.0031(15) 0.0291(14) 0.0138(14) C16 0.0544(15) 0.0483(16) 0.0544(14) -0.0008(12) 0.0172(12) 0.0029(13) C17 0.083(2) 0.085(3) 0.092(2) 0.0351(19) 0.0256(18) 0.0094(19) O11 0.0701(12) 0.0675(14) 0.0785(12) 0.0162(11) 0.0356(10) 0.0076(11) B20 0.0534(17) 0.0430(18) 0.0554(16) -0.0029(14) 0.0115(14) 0.0021(15) C21 0.0580(15) 0.0376(15) 0.0521(13) 0.0007(11) 0.0174(12) 0.0032(12) C22 0.0694(17) 0.0453(17) 0.0650(16) 0.0124(13) 0.0304(14) 0.0056(14) C23 0.0776(19) 0.0410(16) 0.0719(17) 0.0108(13) 0.0321(15) 0.0187(14) C24 0.085(2) 0.0464(18) 0.0816(18) 0.0144(14) 0.0504(16) 0.0086(15) C25 0.0715(18) 0.0425(16) 0.0664(16) 0.0148(13) 0.0311(14) 0.0163(14) C26 0.0650(16) 0.0467(16) 0.0546(14) 0.0031(12) 0.0284(13) 0.0134(13) C27 0.089(2) 0.065(2) 0.093(2) 0.0103(17) 0.0431(18) 0.0336(18) O21 0.0855(14) 0.0622(14) 0.0986(14) 0.0157(11) 0.0568(12) 0.0239(11) B30 0.0505(17) 0.0448(18) 0.0478(15) -0.0062(13) 0.0073(13) 0.0001(14) C31 0.0430(13) 0.0521(16) 0.0475(13) -0.0052(12) 0.0052(11) 0.0009(12) C32 0.0500(14) 0.0626(19) 0.0521(14) 0.0047(13) 0.0135(12) 0.0038(14) C33 0.0494(14) 0.0551(17) 0.0592(14) -0.0027(13) 0.0177(12) 0.0096(13) C34 0.0592(16) 0.0592(18) 0.0551(14) 0.0101(13) 0.0211(13) 0.0167(14) C35 0.0472(14) 0.072(2) 0.0558(14) 0.0020(14) 0.0140(12) 0.0181(14) C36 0.0516(15) 0.0581(18) 0.0496(14) 0.0021(13) 0.0068(12) 0.0201(13) C37 0.135(3) 0.102(3) 0.098(2) 0.045(2) 0.060(2) 0.066(3) O31 0.0850(14) 0.0835(16) 0.0728(12) 0.0247(11) 0.0311(11) 0.0450(12) O1 0.0565(10) 0.0489(11) 0.0627(10) 0.0036(8) 0.0196(8) 0.0085(9) O2 0.0535(10) 0.0498(11) 0.0695(11) 0.0033(9) 0.0202(9) 0.0074(9) O3 0.0602(11) 0.0469(11) 0.0838(12) 0.0101(9) 0.0319(10) 0.0099(9) #----------------------------------------------------------------------------# # 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 B10 O2 1.374(4) . ? B10 O3 1.380(3) . ? B10 C11 1.547(4) . ? C11 C13 1.384(4) . ? C11 C12 1.389(3) . ? C12 C15 1.372(3) . ? C12 H12 0.93 . ? C13 C14 1.388(4) . ? C13 H13 0.93 . ? C14 C16 1.380(3) . ? C14 H14 0.93 . ? C15 C16 1.380(3) . ? C15 H15 0.93 . ? C16 O11 1.366(3) . ? C17 O11 1.417(3) . ? C17 H17A 0.96 . ? C17 H17B 0.96 . ? C17 H17C 0.96 . ? B20 O1 1.378(3) . ? B20 O3 1.379(3) . ? B20 C21 1.542(4) . ? C21 C22 1.384(3) . ? C21 C23 1.394(3) . ? C22 C25 1.379(3) . ? C22 H22 0.93 . ? C23 C24 1.377(3) . ? C23 H23 0.93 . ? C24 C26 1.375(3) . ? C24 H24 0.93 . ? C25 C26 1.374(4) . ? C25 H25 0.93 . ? C26 O21 1.377(3) . ? C27 O21 1.425(3) . ? C27 H27A 0.96 . ? C27 H27B 0.96 . ? C27 H27C 0.96 . ? B30 O1 1.379(3) . ? B30 O2 1.379(3) . ? B30 C31 1.543(4) . ? C31 C33 1.391(3) . ? C31 C32 1.401(3) . ? C32 C35 1.375(3) . ? C32 H32 0.93 . ? C33 C34 1.376(4) . ? C33 H33 0.93 . ? C34 C36 1.380(3) . ? C34 H34 0.93 . ? C35 C36 1.393(4) . ? C35 H35 0.93 . ? C36 O31 1.364(3) . ? C37 O31 1.423(3) . ? C37 H37A 0.96 . ? C37 H37B 0.96 . ? C37 H37C 0.96 . ? 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 O2 B10 O3 119.1(3) . . ? O2 B10 C11 120.7(2) . . ? O3 B10 C11 120.2(3) . . ? C13 C11 C12 116.3(2) . . ? C13 C11 B10 122.3(2) . . ? C12 C11 B10 121.3(2) . . ? C15 C12 C11 121.8(2) . . ? C15 C12 H12 119.1 . . ? C11 C12 H12 119.1 . . ? C11 C13 C14 123.0(2) . . ? C11 C13 H13 118.5 . . ? C14 C13 H13 118.5 . . ? C16 C14 C13 118.9(3) . . ? C16 C14 H14 120.6 . . ? C13 C14 H14 120.6 . . ? C12 C15 C16 120.7(2) . . ? C12 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? O11 C16 C14 124.7(2) . . ? O11 C16 C15 115.9(2) . . ? C14 C16 C15 119.4(2) . . ? O11 C17 H17A 109.5 . . ? O11 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O11 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 O11 C17 118.4(2) . . ? O1 B20 O3 118.6(2) . . ? O1 B20 C21 120.3(2) . . ? O3 B20 C21 121.1(2) . . ? C22 C21 C23 116.1(2) . . ? C22 C21 B20 121.5(2) . . ? C23 C21 B20 122.4(2) . . ? C25 C22 C21 122.9(2) . . ? C25 C22 H22 118.5 . . ? C21 C22 H22 118.5 . . ? C24 C23 C21 121.9(2) . . ? C24 C23 H23 119.1 . . ? C21 C23 H23 119.1 . . ? C23 C24 C26 120.1(2) . . ? C23 C24 H24 119.9 . . ? C26 C24 H24 119.9 . . ? C26 C25 C22 119.3(2) . . ? C26 C25 H25 120.4 . . ? C22 C25 H25 120.4 . . ? C25 C26 C24 119.7(2) . . ? C25 C26 O21 124.1(2) . . ? C24 C26 O21 116.2(2) . . ? O21 C27 H27A 109.5 . . ? O21 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O21 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 O21 C27 117.7(2) . . ? O1 B30 O2 119.0(2) . . ? O1 B30 C31 119.4(2) . . ? O2 B30 C31 121.6(2) . . ? C33 C31 C32 116.6(2) . . ? C33 C31 B30 120.9(2) . . ? C32 C31 B30 122.5(2) . . ? C35 C32 C31 121.6(2) . . ? C35 C32 H32 119.2 . . ? C31 C32 H32 119.2 . . ? C34 C33 C31 122.9(2) . . ? C34 C33 H33 118.5 . . ? C31 C33 H33 118.5 . . ? C33 C34 C36 119.1(2) . . ? C33 C34 H34 120.5 . . ? C36 C34 H34 120.5 . . ? C32 C35 C36 119.9(2) . . ? C32 C35 H35 120.1 . . ? C36 C35 H35 120.1 . . ? O31 C36 C34 124.3(2) . . ? O31 C36 C35 115.7(2) . . ? C34 C36 C35 120.0(2) . . ? O31 C37 H37A 109.5 . . ? O31 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O31 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 O31 C37 118.2(2) . . ? B20 O1 B30 121.2(2) . . ? B10 O2 B30 120.9(2) . . ? B20 O3 B10 121.2(2) . . ?