#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000764.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000764 loop_ _publ_author_name 'Wang, Shuao' 'Alekseev, Evgeny V.' 'Diwu, Juan' 'Miller, Hannah M.' 'Oliver, Allen G.' 'Liu, Guokui' 'Depmeier, Wulf' 'Albrecht-Schmitt, Thomas E.' _publ_section_title ; Functionalization of Borate Networks by the Incorporation of Fluoride: Syntheses, Crystal Structures, and Nonlinear Optical Properties of Novel Actinide Fluoroborates ; _journal_issue 11 _journal_name_full 'Chemistry of Materials' _journal_page_first 2931 _journal_paper_doi 10.1021/cm2004984 _journal_volume 23 _journal_year 2011 _chemical_formula_moiety K[(UO2)B5O8(OH)F] _chemical_formula_sum 'B5 F K O11 U' _chemical_formula_weight 526.18 _chemical_melting_point ? _chemical_name_common 'Potassium Uranyl Fluoroborate' _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.625(7) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.443(2) _cell_length_b 13.439(5) _cell_length_c 10.799(3) _cell_measurement_reflns_used 2141 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.46 _cell_measurement_theta_min 3.03 _cell_volume 935.0(5) _computing_cell_refinement 'smart saint' _computing_data_collection smart _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXP-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXCIF-97 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'BRUKER apex II' _diffrn_measurement_method '0.5 wide w/ exposures' _diffrn_radiation_monochromator 'Quazar optics' _diffrn_radiation_source 'Imus microfocused' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_av_sigmaI/netI 0.0412 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 10766 _diffrn_reflns_theta_full 27.46 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 3.03 _exptl_absorpt_coefficient_mu 17.877 _exptl_absorpt_correction_T_max 0.793 _exptl_absorpt_correction_T_min 0.334 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details SHELTXPREP _exptl_crystal_colour Yellow-green _exptl_crystal_density_diffrn 3.738 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 932 _exptl_crystal_size_max 0.067 _exptl_crystal_size_mid 0.053 _exptl_crystal_size_min 0.013 _refine_diff_density_max 1.961 _refine_diff_density_min -1.029 _refine_diff_density_rms 0.230 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 172 _refine_ls_number_reflns 2141 _refine_ls_number_restraints 30 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0350 _refine_ls_R_factor_gt 0.0249 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+1.7992P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.0555 _reflns_number_gt 1795 _reflns_number_total 2141 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cm2004984_si_001.cif _cod_data_source_block KUBOF-1 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'N/A' was changed to '?' - the value is undefined or not given. '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 935.1(5) _cod_original_sg_symbol_H-M P2(1)/n _cod_database_code 4000764 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' 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 U1 U 0.10517(3) 0.730478(17) 0.034702(19) 0.00610(8) Uani 1 1 d . K1 K -0.1174(2) 0.95572(10) -0.18895(12) 0.0117(3) Uani 1 1 d . B1 B 0.5730(10) 0.7012(5) 0.0990(6) 0.0085(14) Uani 1 1 d . B2 B 0.5770(11) 0.9673(5) 0.1833(6) 0.0093(14) Uani 1 1 d . B3 B -0.3995(11) 0.7030(5) -0.1328(6) 0.0077(13) Uani 1 1 d U B4 B 0.2987(11) 0.6746(5) -0.2798(6) 0.0090(14) Uani 1 1 d . B5 B 0.4428(10) 0.8141(5) 0.2708(6) 0.0050(12) Uani 1 1 d U O1 O 0.1541(6) 0.7005(3) -0.1811(3) 0.0060(8) Uani 1 1 d . O2 O 0.4811(6) 0.7068(3) -0.0285(3) 0.0071(9) Uani 1 1 d U O3 O -0.2376(6) 0.7602(3) 0.1121(4) 0.0074(8) Uani 1 1 d . O4 O 0.4017(6) 0.7379(3) 0.1739(3) 0.0058(8) Uani 1 1 d U O5 O -0.1866(6) 0.7068(3) -0.1214(3) 0.0064(8) Uani 1 1 d U O6 O 0.1203(6) 0.8583(3) -0.0056(4) 0.0081(9) Uani 1 1 d . O7 O 0.0159(6) 0.8053(3) 0.2526(3) 0.0061(8) Uani 1 1 d . O8 O 0.0944(6) 0.6043(3) 0.0733(4) 0.0093(9) Uani 1 1 d . O9 O -0.5322(7) 0.9392(3) -0.1402(4) 0.0147(10) Uani 1 1 d . O10 O -0.2258(6) 0.9296(3) 0.1845(4) 0.0074(9) Uani 1 1 d . O11 O 0.4127(6) 0.9132(3) 0.2231(4) 0.0080(9) Uani 1 1 d . F1 F 0.6132(5) 0.6013(3) 0.1267(3) 0.0124(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 U1 0.00485(12) 0.01040(12) 0.00303(11) 0.00001(9) -0.00034(7) -0.00004(10) K1 0.0079(6) 0.0128(7) 0.0144(7) -0.0001(5) 0.0005(5) 0.0017(5) B1 0.006(3) 0.013(4) 0.007(3) -0.003(3) 0.002(2) -0.002(3) B2 0.010(3) 0.015(4) 0.003(3) -0.004(3) -0.003(3) -0.001(3) B3 0.009(3) 0.005(3) 0.009(3) -0.002(2) -0.005(2) -0.002(2) B4 0.009(3) 0.013(4) 0.005(3) -0.001(3) 0.003(3) 0.001(3) B5 0.0040(19) 0.007(2) 0.0042(19) 0.0019(16) 0.0009(16) -0.0015(16) O1 0.004(2) 0.011(2) 0.0028(19) -0.0010(16) -0.0015(15) -0.0002(16) O2 0.0058(18) 0.014(2) 0.0016(18) -0.0011(15) 0.0012(15) -0.0019(16) O3 0.006(2) 0.013(2) 0.0031(19) -0.0019(16) -0.0003(16) -0.0013(16) O4 0.0066(15) 0.0079(15) 0.0029(14) -0.0020(12) -0.0013(12) 0.0001(13) O5 0.0044(18) 0.013(2) 0.0023(18) -0.0014(15) 0.0020(14) 0.0002(15) O6 0.006(2) 0.013(2) 0.0049(19) 0.0036(16) -0.0018(16) -0.0016(17) O7 0.0028(19) 0.015(2) 0.0009(18) -0.0003(16) -0.0001(15) 0.0033(17) O8 0.007(2) 0.011(2) 0.010(2) -0.0003(17) -0.0014(17) -0.0024(17) O9 0.010(2) 0.016(2) 0.017(2) 0.0048(19) 0.0013(18) 0.0028(18) O10 0.006(2) 0.009(2) 0.008(2) 0.0018(16) 0.0028(16) 0.0011(16) O11 0.008(2) 0.009(2) 0.007(2) 0.0007(16) 0.0008(16) 0.0009(17) F1 0.0113(18) 0.014(2) 0.0116(18) 0.0021(14) 0.0023(14) 0.0007(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O8 U1 O6 179.04(18) . . O8 U1 O1 94.31(16) . . O6 U1 O1 85.17(16) . . O8 U1 O3 92.26(16) . . O6 U1 O3 88.70(16) . . O1 U1 O3 119.92(13) . . O8 U1 O4 85.69(16) . . O6 U1 O4 93.87(15) . . O1 U1 O4 120.06(13) . . O3 U1 O4 119.96(13) . . O8 U1 O5 90.32(16) . . O6 U1 O5 90.04(15) . . O1 U1 O5 55.54(12) . . O3 U1 O5 64.79(13) . . O4 U1 O5 173.86(13) . . O8 U1 O2 89.04(16) . . O6 U1 O2 90.01(15) . . O1 U1 O2 65.23(12) . . O3 U1 O2 174.54(12) . . O4 U1 O2 54.84(13) . . O5 U1 O2 120.53(12) . . O8 U1 O7 98.51(16) . . O6 U1 O7 82.10(16) . . O1 U1 O7 165.98(13) . . O3 U1 O7 54.13(12) . . O4 U1 O7 66.88(12) . . O5 U1 O7 118.44(12) . . O2 U1 O7 120.42(12) . . O8 U1 B5 91.03(18) . 4_575 O6 U1 B5 88.87(18) . 4_575 O1 U1 B5 27.50(15) . 4_575 O3 U1 B5 92.86(15) . 4_575 O4 U1 B5 147.09(15) . 4_575 O5 U1 B5 28.13(14) . 4_575 O2 U1 B5 92.42(14) . 4_575 O7 U1 B5 145.72(14) . 4_575 O8 U1 B4 102.55(19) . 4_576 O6 U1 B4 78.34(18) . 4_576 O1 U1 B4 142.28(16) . 4_576 O3 U1 B4 27.54(16) . 4_576 O4 U1 B4 94.92(16) . 4_576 O5 U1 B4 90.50(15) . 4_576 O2 U1 B4 147.06(16) . 4_576 O7 U1 B4 28.06(15) . 4_576 B5 U1 B4 117.70(17) 4_575 4_576 O8 U1 B1 82.24(18) . . O6 U1 B1 96.98(18) . . O1 U1 B1 93.36(15) . . O3 U1 B1 146.64(15) . . O4 U1 B1 27.13(15) . . O5 U1 B1 147.51(15) . . O2 U1 B1 28.46(15) . . O7 U1 B1 93.98(15) . . B5 U1 B1 120.00(17) 4_575 . B4 U1 B1 121.99(18) 4_576 . O8 U1 K1 146.94(13) . . O6 U1 K1 33.37(13) . . O1 U1 K1 66.49(10) . . O3 U1 K1 76.49(10) . . O4 U1 K1 126.96(10) . . O5 U1 K1 56.70(9) . . O2 U1 K1 105.13(9) . . O7 U1 K1 99.52(9) . . B5 U1 K1 59.25(13) 4_575 . B4 U1 K1 81.77(13) 4_576 . B1 U1 K1 123.64(13) . . F1 K1 O11 120.61(12) 4_575 3_575 F1 K1 O10 73.03(12) 4_575 3_575 O11 K1 O10 102.31(13) 3_575 3_575 F1 K1 O9 133.39(13) 4_575 . O11 K1 O9 51.08(13) 3_575 . O10 K1 O9 147.70(14) 3_575 . F1 K1 O6 95.16(12) 4_575 . O11 K1 O6 143.33(13) 3_575 . O10 K1 O6 79.24(12) 3_575 . O9 K1 O6 110.60(13) . . F1 K1 O4 48.83(11) 4_575 4_575 O11 K1 O4 123.27(12) 3_575 4_575 O10 K1 O4 117.84(12) 3_575 4_575 O9 K1 O4 94.01(13) . 4_575 O6 K1 O4 85.34(12) . 4_575 F1 K1 B2 131.01(15) 4_575 3_575 O11 K1 B2 25.26(15) 3_575 3_575 O10 K1 B2 125.84(16) 3_575 3_575 O9 K1 B2 25.83(16) . 3_575 O6 K1 B2 130.27(15) . 3_575 O4 K1 B2 109.85(15) 4_575 3_575 F1 K1 O8 69.53(11) 4_575 4_575 O11 K1 O8 69.36(12) 3_575 4_575 O10 K1 O8 128.09(12) 3_575 4_575 O9 K1 O8 65.27(12) . 4_575 O6 K1 O8 137.87(12) . 4_575 O4 K1 O8 54.63(11) 4_575 4_575 B2 K1 O8 64.29(14) 3_575 4_575 F1 K1 O6 136.26(11) 4_575 3_575 O11 K1 O6 64.28(12) 3_575 3_575 O10 K1 O6 63.99(11) 3_575 3_575 O9 K1 O6 85.75(12) . 3_575 O6 K1 O6 84.86(12) . 3_575 O4 K1 O6 169.43(11) 4_575 3_575 B2 K1 O6 73.93(14) 3_575 3_575 O8 K1 O6 133.64(11) 4_575 3_575 F1 K1 O7 90.64(11) 4_575 3_575 O11 K1 O7 57.93(11) 3_575 3_575 O10 K1 O7 45.07(11) 3_575 3_575 O9 K1 O7 108.08(12) . 3_575 O6 K1 O7 118.99(11) . 3_575 O4 K1 O7 136.19(11) 4_575 3_575 B2 K1 O7 82.78(15) 3_575 3_575 O8 K1 O7 100.76(10) 4_575 3_575 O6 K1 O7 53.19(10) 3_575 3_575 F1 K1 B1 23.08(14) 4_575 4_575 O11 K1 B1 126.72(15) 3_575 4_575 O10 K1 B1 93.75(15) 3_575 4_575 O9 K1 B1 116.42(16) . 4_575 O6 K1 B1 89.28(15) . 4_575 O4 K1 B1 25.81(14) 4_575 4_575 B2 K1 B1 124.93(17) 3_575 4_575 O8 K1 B1 61.03(14) 4_575 4_575 O6 K1 B1 157.66(14) 3_575 4_575 O7 K1 B1 112.89(14) 3_575 4_575 F1 K1 U1 91.95(9) 4_575 . O11 K1 U1 145.60(10) 3_575 . O10 K1 U1 97.43(9) 3_575 . O9 K1 U1 99.31(10) . . O6 K1 U1 20.31(8) . . O4 K1 U1 68.66(8) 4_575 . B2 K1 U1 123.59(13) 3_575 . O8 K1 U1 118.19(8) 4_575 . O6 K1 U1 100.93(8) 3_575 . O7 K1 U1 139.21(8) 3_575 . B1 K1 U1 79.09(12) 4_575 . F1 B1 O4 110.2(5) . . F1 B1 O3 110.4(5) . 1_655 O4 B1 O3 113.5(5) . 1_655 F1 B1 O2 108.4(5) . . O4 B1 O2 101.4(5) . . O3 B1 O2 112.6(5) 1_655 . F1 B1 U1 110.2(4) . . O4 B1 U1 49.1(3) . . O3 B1 U1 139.4(4) 1_655 . O2 B1 U1 54.2(3) . . F1 B1 K1 47.1(3) . 4_676 O4 B1 K1 63.3(3) . 4_676 O3 B1 K1 125.9(4) 1_655 4_676 O2 B1 K1 121.1(4) . 4_676 U1 B1 K1 82.60(16) . 4_676 O11 B2 O10 121.7(6) . 1_655 O11 B2 O9 115.9(6) . 3_575 O10 B2 O9 122.4(6) 1_655 3_575 O11 B2 K1 55.3(3) . 3_575 O10 B2 K1 177.0(5) 1_655 3_575 O9 B2 K1 60.6(3) 3_575 3_575 O7 B3 O2 122.1(6) 4_575 1_455 O7 B3 O5 118.4(6) 4_575 . O2 B3 O5 119.5(5) 1_455 . O10 B4 O7 109.9(5) 4_675 4_675 O10 B4 O1 110.6(5) 4_675 . O7 B4 O1 113.4(5) 4_675 . O10 B4 O3 110.1(5) 4_675 4_675 O7 B4 O3 102.9(5) 4_675 4_675 O1 B4 O3 109.8(5) . 4_675 O10 B4 U1 106.9(3) 4_675 4_675 O7 B4 U1 57.7(3) 4_675 4_675 O1 B4 U1 141.9(4) . 4_675 O3 B4 U1 48.8(3) 4_675 4_675 O11 B5 O1 111.8(5) . 4_676 O11 B5 O5 112.7(5) . 4_676 O1 B5 O5 103.2(4) 4_676 4_676 O11 B5 O4 111.3(5) . . O1 B5 O4 108.4(5) 4_676 . O5 B5 O4 109.2(5) 4_676 . O11 B5 U1 123.6(4) . 4_676 O1 B5 U1 48.9(2) 4_676 4_676 O5 B5 U1 54.5(3) 4_676 4_676 O4 B5 U1 124.9(4) . 4_676 B4 O1 B5 107.9(4) . 4_575 B4 O1 U1 147.3(4) . . B5 O1 U1 103.6(3) 4_575 . B3 O2 B1 122.3(5) 1_655 . B3 O2 U1 140.3(4) 1_655 . B1 O2 U1 97.4(3) . . B1 O3 B4 121.5(5) 1_455 4_576 B1 O3 U1 130.2(4) 1_455 . B4 O3 U1 103.6(3) 4_576 . B1 O4 B5 119.5(4) . . B1 O4 U1 103.8(3) . . B5 O4 U1 126.8(3) . . B1 O4 K1 90.9(3) . 4_676 B5 O4 K1 105.0(3) . 4_676 U1 O4 K1 103.59(14) . 4_676 B3 O5 B5 119.8(5) . 4_575 B3 O5 U1 142.8(4) . . B5 O5 U1 97.4(3) 4_575 . U1 O6 K1 126.32(19) . . U1 O6 K1 125.60(18) . 3_575 K1 O6 K1 95.14(12) . 3_575 B3 O7 B4 127.5(5) 4_676 4_576 B3 O7 U1 134.3(4) 4_676 . B4 O7 U1 94.3(3) 4_576 . B3 O7 K1 100.9(4) 4_676 3_575 B4 O7 K1 87.9(3) 4_576 3_575 U1 O7 K1 97.94(12) . 3_575 U1 O8 K1 113.88(17) . 4_676 B2 O9 K1 93.6(4) 3_575 . B2 O10 B4 117.1(5) 1_455 4_576 B2 O10 K1 123.4(4) 1_455 3_575 B4 O10 K1 117.2(3) 4_576 3_575 B2 O11 B5 120.4(5) . . B2 O11 K1 99.4(4) . 3_575 B5 O11 K1 140.1(3) . 3_575 B1 F1 K1 109.8(3) . 4_676 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 U1 O8 1.748(4) . U1 O6 1.775(4) . U1 O1 2.390(4) . U1 O3 2.403(4) . U1 O4 2.420(4) . U1 O5 2.532(4) . U1 O2 2.544(4) . U1 O7 2.628(4) . U1 B5 3.084(6) 4_575 U1 B4 3.103(7) 4_576 U1 B1 3.111(7) . U1 K1 4.1204(16) . K1 F1 2.612(4) 4_575 K1 O11 2.616(4) 3_575 K1 O10 2.695(4) 3_575 K1 O9 2.739(5) . K1 O6 2.813(4) . K1 O4 2.997(4) 4_575 K1 B2 3.138(7) 3_575 K1 O8 3.254(4) 4_575 K1 O6 3.266(4) 3_575 K1 O7 3.350(4) 3_575 K1 B1 3.355(7) 4_575 B1 F1 1.398(8) . B1 O4 1.461(8) . B1 O3 1.461(8) 1_655 B1 O2 1.495(8) . B1 K1 3.355(7) 4_676 B2 O11 1.357(8) . B2 O10 1.368(8) 1_655 B2 O9 1.370(8) 3_575 B2 K1 3.138(7) 3_575 B3 O7 1.351(7) 4_575 B3 O2 1.372(8) 1_455 B3 O5 1.377(8) . B4 O10 1.462(8) 4_675 B4 O7 1.464(8) 4_675 B4 O1 1.464(7) . B4 O3 1.476(8) 4_675 B4 U1 3.103(7) 4_675 B5 O11 1.441(8) . B5 O1 1.465(7) 4_676 B5 O5 1.466(7) 4_676 B5 O4 1.486(7) . B5 U1 3.084(6) 4_676 O1 B5 1.465(7) 4_575 O2 B3 1.372(8) 1_655 O3 B1 1.461(8) 1_455 O3 B4 1.476(8) 4_576 O4 K1 2.997(4) 4_676 O5 B5 1.466(7) 4_575 O6 K1 3.266(4) 3_575 O7 B3 1.351(7) 4_676 O7 B4 1.464(8) 4_576 O7 K1 3.350(4) 3_575 O8 K1 3.254(4) 4_676 O9 B2 1.370(8) 3_575 O10 B2 1.368(8) 1_455 O10 B4 1.462(8) 4_576 O10 K1 2.695(4) 3_575 O11 K1 2.616(4) 3_575 F1 K1 2.612(4) 4_676