# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Zhien Lin' _publ_contact_author_email zhienlin@scu.edu.cn _publ_author_name 'Zhien Lin' data_1 _database_code_depnum_ccdc_archive 'CCDC 844452' #TrackingRef '- 1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H26 Be4 N2 O16' _chemical_formula_weight 610.49 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Be Be 0.0005 0.0002 '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 tetragonal _symmetry_space_group_name_H-M P4(2)/mnm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y-1/2, -x-1/2, -z-1/2' '-y-1/2, x-1/2, -z-1/2' 'x-1/2, -y-1/2, z-1/2' '-x-1/2, y-1/2, z-1/2' '-y, -x, z' 'y, x, z' _cell_length_a 18.9009(5) _cell_length_b 18.9009(5) _cell_length_c 10.2570(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3664.25(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 879 _cell_measurement_theta_min 2.9249 _cell_measurement_theta_max 29.2208 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.107 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.68794 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7127 _diffrn_reflns_av_R_equivalents 0.0737 _diffrn_reflns_av_sigmaI/netI 0.0732 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1787 _reflns_number_gt 962 _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. # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.011 -0.010 -0.160 1883 351 ' ' _platon_squeeze_details ; _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^)+(0.1436P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0012(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1787 _refine_ls_number_parameters 95 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1312 _refine_ls_R_factor_gt 0.0799 _refine_ls_wR_factor_ref 0.2676 _refine_ls_wR_factor_gt 0.2405 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.000 _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 Be1 Be 0.8175(3) 0.0706(3) 0.1312(4) 0.0324(12) Uani 1 1 d . . . O1 O 0.8314(2) 0.02925(18) 0.0000 0.0376(10) Uani 1 2 d S . . H1 H 0.8471 -0.0174 0.0000 0.045 Uiso 1 2 calc SR . . O2 O 0.88325(11) 0.11675(11) 0.1726(3) 0.0229(8) Uani 1 2 d S . . H2 H 0.9015 0.0985 0.2498 0.028 Uiso 1 2 calc SR . . O3 O 0.79977(14) 0.02288(13) 0.2582(2) 0.0406(8) Uani 1 1 d . . . O4 O 0.7377(3) -0.0576(3) 0.1549(3) 0.164(3) Uani 1 1 d . . . O5 O 0.62565(15) -0.25182(13) 0.3902(2) 0.0430(9) Uani 1 1 d . . . C1 C 0.7597(3) -0.0319(3) 0.2552(4) 0.0649(16) Uani 1 1 d . . . C2 C 0.6428(3) -0.2243(3) 0.5000 0.0370(14) Uani 1 2 d S . . C3 C 0.6849(3) -0.1593(3) 0.5000 0.0399(14) Uani 1 2 d S . . C5 C 0.7428(2) -0.0659(2) 0.3819(3) 0.0443(11) Uani 1 1 d . . . C4 C 0.7039(2) -0.1271(2) 0.3840(4) 0.0491(12) Uani 1 1 d . . . H3 H 0.6900 -0.1474 0.3055 0.059 Uiso 1 1 calc R . . C6 C 0.7614(3) -0.0350(3) 0.5000 0.0476(16) Uani 1 2 d S . . H4 H 0.7868 0.0072 0.5000 0.057 Uiso 1 2 calc SR . . 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 Be1 0.034(3) 0.039(3) 0.024(2) 0.007(2) 0.001(2) -0.011(2) O1 0.055(2) 0.0313(19) 0.0266(18) 0.000 0.000 0.0059(18) O2 0.0251(11) 0.0251(11) 0.0187(16) 0.0069(10) -0.0069(10) -0.0068(14) O3 0.0539(18) 0.0404(15) 0.0276(14) 0.0040(12) -0.0006(13) -0.0166(13) O4 0.297(7) 0.160(4) 0.034(2) 0.000(2) -0.006(3) -0.173(5) O5 0.0616(19) 0.0390(16) 0.0284(15) -0.0051(13) 0.0031(13) -0.0130(15) C1 0.107(4) 0.066(3) 0.022(2) -0.004(2) 0.005(2) -0.042(3) C2 0.051(3) 0.036(3) 0.024(3) 0.000 0.000 0.004(3) C3 0.051(3) 0.041(3) 0.028(3) 0.000 0.000 -0.009(3) C5 0.060(3) 0.046(3) 0.027(2) 0.0008(19) -0.0005(19) -0.016(2) C4 0.079(3) 0.042(2) 0.026(2) -0.0025(19) 0.004(2) -0.027(3) C6 0.055(4) 0.050(4) 0.037(3) 0.000 0.000 -0.024(3) _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 Be1 O2 1.576(5) . ? Be1 O1 1.578(5) . ? Be1 O3 1.620(5) . ? Be1 O5 1.635(6) 12_656 ? Be1 Be1 2.691(9) 10 ? O1 Be1 1.578(5) 10 ? O1 H1 0.9300 . ? O2 Be1 1.576(5) 15_665 ? O2 H2 0.9300 . ? O3 C1 1.283(5) . ? O4 C1 1.211(5) . ? O5 C2 1.282(3) . ? O5 Be1 1.635(6) 11_666 ? C1 C5 1.485(5) . ? C2 O5 1.282(3) 10_556 ? C2 C3 1.464(7) . ? C3 C4 1.384(4) 10_556 ? C3 C4 1.384(4) . ? C5 C4 1.370(5) . ? C5 C6 1.390(4) . ? C4 H3 0.9300 . ? C6 C5 1.390(4) 10_556 ? C6 H4 0.9300 . ? 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 Be1 O1 111.9(3) . . ? O2 Be1 O3 104.8(3) . . ? O1 Be1 O3 116.4(3) . . ? O2 Be1 O5 106.4(3) . 12_656 ? O1 Be1 O5 109.1(3) . 12_656 ? O3 Be1 O5 107.8(3) . 12_656 ? O2 Be1 Be1 105.61(19) . 10 ? O1 Be1 Be1 31.5(2) . 10 ? O3 Be1 Be1 143.56(19) . 10 ? O5 Be1 Be1 82.27(18) 12_656 10 ? Be1 O1 Be1 117.0(4) . 10 ? Be1 O1 H1 121.5 . . ? Be1 O1 H1 121.5 10 . ? Be1 O2 Be1 143.1(4) . 15_665 ? Be1 O2 H2 108.4 . . ? Be1 O2 H2 108.4 15_665 . ? C1 O3 Be1 123.5(3) . . ? C2 O5 Be1 126.0(3) . 11_666 ? O4 C1 O3 123.2(4) . . ? O4 C1 C5 119.7(4) . . ? O3 C1 C5 117.1(4) . . ? O5 C2 O5 122.8(5) . 10_556 ? O5 C2 C3 118.6(2) . . ? O5 C2 C3 118.6(2) 10_556 . ? C4 C3 C4 118.6(5) 10_556 . ? C4 C3 C2 120.7(2) 10_556 . ? C4 C3 C2 120.7(2) . . ? C4 C5 C6 118.5(4) . . ? C4 C5 C1 119.6(3) . . ? C6 C5 C1 121.7(4) . . ? C5 C4 C3 121.6(4) . . ? C5 C4 H3 119.2 . . ? C3 C4 H3 119.2 . . ? C5 C6 C5 121.2(5) . 10_556 ? C5 C6 H4 119.4 . . ? C5 C6 H4 119.4 10_556 . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.327 _refine_diff_density_min -0.369 _refine_diff_density_rms 0.066 # Attachment '- 2.CIF' data_2 _database_code_depnum_ccdc_archive 'CCDC 844453' #TrackingRef '- 2.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H60 Be3 N6 O24' _chemical_formula_weight 1132.05 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Be Be 0.0005 0.0002 '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 cubic _symmetry_space_group_name_H-M I-43d 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' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'y+1/4, x+1/4, z+1/4' '-y+1/4, -x+3/4, z+3/4' 'y+3/4, -x+1/4, -z+3/4' '-y+3/4, x+3/4, -z+1/4' 'x+1/4, z+1/4, y+1/4' '-x+3/4, z+3/4, -y+1/4' '-x+1/4, -z+3/4, y+3/4' 'x+3/4, -z+1/4, -y+3/4' 'z+1/4, y+1/4, x+1/4' 'z+3/4, -y+1/4, -x+3/4' '-z+3/4, y+3/4, -x+1/4' '-z+1/4, -y+3/4, x+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1, -x+1, -y+1/2' '-z+1, -x+1/2, y+1' '-z+1/2, x+1, -y+1' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1, -x+1' 'y+1, -z+1, -x+1/2' '-y+1, -z+1/2, x+1' 'y+3/4, x+3/4, z+3/4' '-y+3/4, -x+5/4, z+5/4' 'y+5/4, -x+3/4, -z+5/4' '-y+5/4, x+5/4, -z+3/4' 'x+3/4, z+3/4, y+3/4' '-x+5/4, z+5/4, -y+3/4' '-x+3/4, -z+5/4, y+5/4' 'x+5/4, -z+3/4, -y+5/4' 'z+3/4, y+3/4, x+3/4' 'z+5/4, -y+3/4, -x+5/4' '-z+5/4, y+5/4, -x+3/4' '-z+3/4, -y+5/4, x+5/4' _cell_length_a 19.3050(2) _cell_length_b 19.3050(2) _cell_length_c 19.3050(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7194.64(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1180 _cell_measurement_theta_min 3.3304 _cell_measurement_theta_max 28.7613 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.045 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2376 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.96533 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2998 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0270 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 24.97 _reflns_number_total 964 _reflns_number_gt 789 _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. # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.002 0.017 0.170 4225 403 ' ' _platon_squeeze_details ; _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^)+(0.1286P)^2^+1.5682P] 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 -1(3) _refine_ls_number_reflns 964 _refine_ls_number_parameters 57 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0780 _refine_ls_R_factor_gt 0.0711 _refine_ls_wR_factor_ref 0.2216 _refine_ls_wR_factor_gt 0.2169 _refine_ls_goodness_of_fit_ref 1.234 _refine_ls_restrained_S_all 1.234 _refine_ls_shift/su_max 0.000 _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 Be1 Be 1.0000 0.7500 0.6250 0.0300(16) Uani 1 4 d S . . O1 O 1.00996(12) 0.81951(12) 0.57924(12) 0.0453(8) Uani 1 1 d . . . O2 O 0.9189(4) 0.8208(4) 0.5080(5) 0.100(4) Uani 0.75 1 d P . . O2' O 0.9476(13) 0.8009(13) 0.492(2) 0.122(13) Uani 0.25 1 d P . . C1 C 0.97364(18) 0.93735(18) 0.43946(18) 0.0394(9) Uani 1 1 d . . . H1 H 0.9342 0.9171 0.4207 0.047 Uiso 1 1 calc R . . C2 C 1.00413(18) 0.90871(17) 0.49830(18) 0.0390(9) Uani 1 1 d . . . C3 C 0.9748(2) 0.8431(2) 0.5299(2) 0.0526(11) 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 Be1 0.029(2) 0.029(2) 0.031(4) 0.000 0.000 0.000 O1 0.0469(14) 0.0458(15) 0.0431(13) 0.0138(12) -0.0070(11) -0.0066(12) O2 0.065(4) 0.097(6) 0.136(6) 0.094(6) -0.069(4) -0.056(4) O2' 0.097(19) 0.072(13) 0.20(3) 0.011(14) -0.101(19) -0.024(12) C1 0.0338(16) 0.0392(18) 0.0450(19) 0.0062(16) -0.0052(16) -0.0035(15) C2 0.0395(18) 0.0404(18) 0.0372(17) 0.0083(16) -0.0005(16) -0.0043(15) C3 0.045(2) 0.058(2) 0.055(2) 0.022(2) -0.0130(19) -0.022(2) _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 Be1 O1 1.618(2) 26_664 ? Be1 O1 1.618(2) . ? Be1 O1 1.618(2) 39_465 ? Be1 O1 1.618(2) 16_646 ? O1 C3 1.256(4) . ? O2 O2' 0.74(4) . ? O2 C3 1.237(8) . ? O2' C3 1.21(3) . ? C1 C2 1.386(5) 7_674 ? C1 C2 1.394(5) . ? C1 H1 0.9300 . ? C2 C1 1.386(5) 10_756 ? C2 C3 1.515(5) . ? 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 O1 Be1 O1 113.82(17) 26_664 . ? O1 Be1 O1 107.34(8) 26_664 39_465 ? O1 Be1 O1 107.34(8) . 39_465 ? O1 Be1 O1 107.34(8) 26_664 16_646 ? O1 Be1 O1 107.34(8) . 16_646 ? O1 Be1 O1 113.82(17) 39_465 16_646 ? C3 O1 Be1 130.6(2) . . ? O2' O2 C3 70(2) . . ? O2 O2' C3 74(3) . . ? C2 C1 C2 120.5(3) 7_674 . ? C2 C1 H1 119.8 7_674 . ? C2 C1 H1 119.8 . . ? C1 C2 C1 119.5(3) 10_756 . ? C1 C2 C3 120.3(3) 10_756 . ? C1 C2 C3 120.1(3) . . ? O2' C3 O2 35.1(15) . . ? O2' C3 O1 116.3(12) . . ? O2 C3 O1 127.2(4) . . ? O2' C3 C2 119.0(16) . . ? O2 C3 C2 118.7(4) . . ? O1 C3 C2 114.0(3) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.405 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.076