#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2103776.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2103776 loop_ _publ_author_name 'Bj\"ork, Helen' 'Lidin, Sven' 'Gustafsson, Torbj\"orn' 'Thomas, John O.' _publ_section_title ; Superlattice formation in the lithiated vanadium oxide phases Li~0.67~V~6~O~13~ and LiV~6~O~13~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 759 _journal_page_last 765 _journal_volume 57 _journal_year 2001 _chemical_formula_sum 'Li0.67 O13 V6' _chemical_formula_weight 518.29 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 105.010(10) _cell_angle_gamma 90 _cell_formula_units_Z 6 _cell_length_a 21.848(2) _cell_length_b 3.6904(3) _cell_length_c 17.245(2) _cell_measurement_reflns_used 3403 _cell_measurement_temperature 293 _cell_measurement_theta_max 28 _cell_measurement_theta_min 2.45 _cell_volume 1343.0(2) _diffrn_measurement_device 'STOE IPDS' _diffrn_measurement_method 'Omega scan' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0563 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 3403 _diffrn_reflns_theta_max 28 _diffrn_reflns_theta_min 2.45 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.09 _exptl_absorpt_correction_T_max .4440 _exptl_absorpt_correction_T_min .2695 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'Jana'98 (Petricek & Dusek, 1997)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 3.861 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1464 _exptl_crystal_size_max .2 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .1 _refine_diff_density_max .78 _refine_diff_density_min -.98 _refine_ls_extinction_coef 0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 3.78 _refine_ls_number_parameters 179 _refine_ls_number_reflns 1197 _refine_ls_R_factor_all .0373 _refine_ls_R_factor_gt .0356 _refine_ls_shift/su_max .0008 _refine_ls_shift/su_mean .0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+(0.01I)^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_ref .0838 _reflns_number_observed 1150 _reflns_number_total 1197 _reflns_threshold_expression 'Inet >-15.0\s(Inet)' _[local]_cod_data_source_file os0075.cif _[local]_cod_data_source_block Li067V6O13 _[local]_cod_cif_authors_sg_H-M C2/m _[local]_cod_chemical_formula_sum_orig 'Li0.67 V6 O13' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (59 times). '_geom_bond_publ_flag' value 'No' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (104 times). '_geom_angle_publ_flag' value 'No' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (608 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2103776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_adp_type Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani Uani loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol V11 .0096(3) .0042(4) .0049(3) 0 .0002(2) 0 V V12 .0115(3) .0055(4) .0080(3) 0 .0030(2) 0 V V13 .0095(3) .0034(3) .0052(3) 0 .0008(2) 0 V V21 .0084(3) .0038(3) .0036(3) 0 .0014(2) 0 V V22 .0085(3) .0035(3) .0037(3) 0 .0015(2) 0 V V23 .0095(3) .0205(4) .0033(3) 0 .0000(2) 0 V V31 .0088(3) .0036(3) .0062(3) 0 .0010(2) 0 V V32 .0081(3) .0037(3) .0045(3) 0 .0017(2) 0 V V33 .0073(3) .0038(3) .0041(3) 0 .0009(2) 0 V O11 .006(2) .007(2) .006(2) 0 -.0004(17) 0 O O12 .022(2) .006(2) .012(2) 0 .0071(15) 0 O O13 .0127(17) .004(2) .0046(18) 0 .0000(13) 0 O O21 .0056(18) .0049(18) .0031(19) 0 -.0025(13) 0 O O22 .011(2) .0030(16) .0027(15) 0 -.0009(13) 0 O O23 .010(2) .0036(17) .0030(17) 0 -.0012(13) 0 O O31 .0122(18) .0030(16) .0040(18) 0 .0009(14) 0 O O32 .015(2) .0024(19) .004(2) 0 .0021(16) 0 O O33 .022(2) .0028(17) .0026(16) 0 .0013(16) 0 O O41 .017(3) .025(4) .007(2) 0 .004(2) 0 O O42 .008(2) .013(3) .003(2) 0 -.0006(16) 0 O O51 .0126(15) .0083(16) .0101(14) 0 .0057(11) 0 O O52 .0103(14) .0116(17) .0096(13) 0 .0040(11) 0 O O53 .0118(14) .0150(18) .0122(14) 0 .0034(11) 0 O O61 .0097(15) .0128(17) .0085(13) 0 .0040(11) 0 O O62 .0158(15) .0126(16) .0109(14) 0 .0042(12) 0 O O63 .0097(14) .0097(16) .0112(14) 0 .0042(11) 0 O O71 .0119(18) .004(2) .0041(18) 0 -.0004(13) 0 O O72 .0145(19) .0063(17) .0044(17) 0 -.0007(14) 0 O O73 .0078(17) .007(2) .0039(16) 0 -.0008(12) 0 O Li1 .066(8) .036(6) .025(5) 0 .026(4) 0 Li loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv V11 .12135(3) 0 .23855(4) .0063(2) V12 .44842(3) 0 -.09924(4) .0084(2) V13 .79923(3) 0 .54822(3) .0061(2) V21 .25918(3) 0 .15174(4) .0050(2) V22 .58889(3) 0 -.17546(4) .0049(2) V23 .94004(3) 0 .47324(4) .0108(2) V31 .36205(3) 0 .34553(4) .0065(2) V32 .69178(3) 0 .02124(4) .0053(2) V33 .02271(3) 0 .69348(4) .0051(2) O11 .38940(14) 0 -.2145(2) .0072(16) O12 .0625(2) 0 .1202(3) .0121(15) O13 .7298(2) 0 .4499(2) .0069(13) O21 .4251(2) 0 .4574(3) .0051(13) O22 1.0865(2) 0 .7966(2) .0051(11) O23 .7577(2) 0 .1254(2) .0054(12) O31 .5485(2) 0 -.2998(2) .0059(12) O32 .2182(2) 0 .0309(3) .0063(14) O33 .8861(2) 0 .3553(3) .0071(12) O41 .5 0 0 .015(2) O42 .82961(19) 0 .6653(2) .0081(16) O51 .52580(15) 0 -.13944(18) .0103(10) O52 .20042(15) 0 .19700(18) .0109(10) O53 .86374(16) 0 .5180(2) .0140(11) O61 .62703(16) 0 .05310(18) .0106(10) O62 .29444(16) 0 .3696(2) .0132(10) O63 .95526(15) 0 .71941(18) .0111(10) O71 .6539(2) 0 -.0908(3) .0065(13) O72 .3280(2) 0 .2331(2) .0080(12) O73 1.0085(2) 0 .4234(3) .0065(12) Li1 .7379(6) 0 .3396(6) .036(4) loop_ _atom_site_occupancy _atom_site_type_symbol 1 V 1 V 1 V 1 V 1 V 1 V 1 V 1 V 1 V 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 O 1 Li loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source V .301 .529 International_Tables_Vol_C O .011 .006 International_Tables_Vol_C Li .000 .000 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O11 V11 O11 7_545 7_555 154.37(16) no O11 V11 O12 7_545 . 77.21(11) no O11 V11 O42 7_545 3_656 102.78(11) no O11 V11 O52 7_545 . 89.52(12) no O11 V11 O63 7_545 3_656 90.65(12) no O11 V11 O11 7_555 7_545 154.37(16) no O11 V11 O12 7_555 . 77.21(11) no O11 V11 O42 7_555 3_656 102.78(11) no O11 V11 O52 7_555 . 89.52(12) no O11 V11 O63 7_555 3_656 90.65(12) no O12 V11 O42 . 3_656 179.2(2) no O12 V11 O52 . . 91.14(19) no O12 V11 O63 . 3_656 89.6(2) no O42 V11 O52 3_656 . 88.05(17) no O42 V11 O63 3_656 3_656 91.21(17) no O52 V11 O63 . 3_656 179.27(12) no O11 V12 O12 . 7_545 78.42(14) no O11 V12 O12 . 7_555 78.42(14) no O11 V12 O41 . . 179.50(12) no O11 V12 O51 . . 92.27(14) no O11 V12 O61 . 3_655 90.54(14) no O12 V12 O12 7_545 7_555 156.8(2) no O12 V12 O41 7_545 . 101.58(14) no O12 V12 O51 7_545 . 90.6(2) no O12 V12 O61 7_545 3_655 90.0(2) no O12 V12 O12 7_555 7_545 156.8(2) no O12 V12 O41 7_555 . 101.58(14) no O12 V12 O51 7_555 . 90.6(2) no O12 V12 O61 7_555 3_655 90.0(2) no O41 V12 O51 . . 87.23(9) no O41 V12 O61 . 3_655 89.96(9) no O51 V12 O61 . 3_655 177.19(12) no V13 V13 V13 7_646 7_656 76.18(2) no V13 V13 O13 7_646 . 40.09(5) no V13 V13 O13 7_646 7_646 40.25(12) no V13 V13 O13 7_646 7_656 113.70(13) no V13 V13 O42 7_646 . 125.25(9) no V13 V13 O53 7_646 . 112.38(9) no V13 V13 O62 7_646 3_656 76.38(5) no V13 V13 Li1 7_646 7_646 72.36(18) no V13 V13 Li1 7_646 7_656 118.2(2) no V13 V13 V13 7_656 7_646 76.18(2) no V13 V13 O13 7_656 . 40.09(5) no V13 V13 O13 7_656 7_646 113.70(13) no V13 V13 O13 7_656 7_656 40.25(12) no V13 V13 O42 7_656 . 125.25(9) no V13 V13 O53 7_656 . 112.38(9) no V13 V13 O62 7_656 3_656 76.38(5) no V13 V13 Li1 7_656 7_646 118.2(2) no V13 V13 Li1 7_656 7_656 72.36(18) no O13 V13 O13 . 7_646 80.34(13) no O13 V13 O13 . 7_656 80.34(13) no O13 V13 O42 . . 150.8(2) no O13 V13 O53 . . 105.3(2) no O13 V13 O62 . 3_656 86.18(17) no O13 V13 Li1 . 7_646 106.6(2) no O13 V13 Li1 . 7_656 106.6(2) no O13 V13 O13 7_646 . 80.34(13) no O13 V13 O13 7_646 7_656 141.6(2) no O13 V13 O42 7_646 . 90.46(13) no O13 V13 O53 7_646 . 108.50(16) no O13 V13 O62 7_646 3_656 72.92(16) no O13 V13 Li1 7_646 7_646 41.37(19) no O13 V13 Li1 7_646 7_656 115.9(2) no O13 V13 O13 7_656 . 80.34(13) no O13 V13 O13 7_656 7_646 141.6(2) no O13 V13 O42 7_656 . 90.46(13) no O13 V13 O53 7_656 . 108.50(16) no O13 V13 O62 7_656 3_656 72.92(16) no O13 V13 Li1 7_656 7_646 115.9(2) no O13 V13 Li1 7_656 7_656 41.37(19) no O42 V13 O53 . . 103.90(17) no O42 V13 O62 . 3_656 64.58(14) no O42 V13 Li1 . 7_646 52.95(19) no O42 V13 Li1 . 7_656 52.95(19) no O53 V13 O62 . 3_656 168.48(13) no O53 V13 Li1 . 7_646 128.5(2) no O53 V13 Li1 . 7_656 128.5(2) no O62 V13 Li1 3_656 7_646 45.4(2) no O62 V13 Li1 3_656 7_656 45.4(2) no Li1 V13 Li1 7_646 7_656 77.9(2) no Li1 V13 Li1 7_656 7_646 77.9(2) no V32 V21 V32 5_445 5_455 76.31(2) no V32 V21 O23 5_445 5_445 40.96(13) no V32 V21 O23 5_445 5_455 116.47(13) no V32 V21 O32 5_445 . 39.79(5) no V32 V21 O52 5_445 . 93.64(8) no V32 V21 O71 5_445 3_655 87.80(10) no V32 V21 O72 5_445 . 138.47(6) no V32 V21 V32 5_455 5_445 76.31(2) no V32 V21 O23 5_455 5_445 116.47(13) no V32 V21 O23 5_455 5_455 40.96(13) no V32 V21 O32 5_455 . 39.79(5) no V32 V21 O52 5_455 . 93.64(8) no V32 V21 O71 5_455 3_655 87.80(10) no V32 V21 O72 5_455 . 138.47(6) no O23 V21 O23 5_445 5_455 152.8(2) no O23 V21 O32 5_445 . 77.31(13) no O23 V21 O52 5_445 . 98.30(17) no O23 V21 O71 5_445 3_655 82.05(17) no O23 V21 O72 5_445 . 98.50(13) no O23 V21 O23 5_455 5_445 152.8(2) no O23 V21 O32 5_455 . 77.31(13) no O23 V21 O52 5_455 . 98.30(17) no O23 V21 O71 5_455 3_655 82.05(17) no O23 V21 O72 5_455 . 98.50(13) no O32 V21 O52 . . 106.9(2) no O32 V21 O71 . 3_655 74.9(2) no O32 V21 O72 . . 149.9(2) no O52 V21 O71 . 3_655 178.16(16) no O52 V21 O72 . . 103.2(2) no O71 V21 O72 3_655 . 75.0(2) no V33 V22 V33 5_544 5_554 76.36(2) no V33 V22 O22 5_544 5_444 39.95(11) no V33 V22 O22 5_544 5_454 115.54(12) no V33 V22 O31 5_544 . 39.88(4) no V33 V22 O51 5_544 . 89.83(8) no V33 V22 O71 5_544 . 139.41(7) no V33 V22 O72 5_544 3_655 87.39(8) no V33 V22 V33 5_554 5_544 76.36(2) no V33 V22 O22 5_554 5_444 115.54(12) no V33 V22 O22 5_554 5_454 39.95(11) no V33 V22 O31 5_554 . 39.88(4) no V33 V22 O51 5_554 . 89.83(8) no V33 V22 O71 5_554 . 139.41(7) no V33 V22 O72 5_554 3_655 87.39(8) no O22 V22 O22 5_444 5_454 151.34(19) no O22 V22 O31 5_444 . 76.38(12) no O22 V22 O51 5_444 . 97.15(15) no O22 V22 O71 5_444 . 100.01(12) no O22 V22 O72 5_444 3_655 82.10(15) no O22 V22 O22 5_454 5_444 151.34(19) no O22 V22 O31 5_454 . 76.38(12) no O22 V22 O51 5_454 . 97.15(15) no O22 V22 O71 5_454 . 100.01(12) no O22 V22 O72 5_454 3_655 82.10(15) no O31 V22 O51 . . 102.31(18) no O31 V22 O71 . . 152.5(2) no O31 V22 O72 . 3_655 74.16(18) no O51 V22 O71 . . 105.2(2) no O51 V22 O72 . 3_655 176.46(15) no O71 V22 O72 . 3_655 78.3(2) no V23 V23 O21 3_756 5_545 100.18(15) no V23 V23 O21 3_756 5_555 100.18(15) no V23 V23 O33 3_756 . 128.87(18) no V23 V23 O53 3_756 . 137.68(10) no V23 V23 O73 3_756 . 46.31(15) no V23 V23 O73 3_756 3_756 48.4(2) no O21 V23 O21 5_545 5_555 157.5(2) no O21 V23 O33 5_545 . 79.87(15) no O21 V23 O53 5_545 . 85.72(18) no O21 V23 O73 5_545 . 93.55(18) no O21 V23 O73 5_545 3_756 100.35(14) no O21 V23 O21 5_555 5_545 157.5(2) no O21 V23 O33 5_555 . 79.87(15) no O21 V23 O53 5_555 . 85.72(18) no O21 V23 O73 5_555 . 93.55(18) no O21 V23 O73 5_555 3_756 100.35(14) no O33 V23 O53 . . 93.4(2) no O33 V23 O73 . . 82.6(2) no O33 V23 O73 . 3_756 177.3(2) no O53 V23 O73 . . 176.01(18) no O53 V23 O73 . 3_756 89.3(2) no O73 V23 O73 . 3_756 94.7(2) no O73 V23 O73 3_756 . 94.7(2) no O21 V31 O31 . 3_655 84.2(2) no O21 V31 O33 . 5_445 79.37(14) no O21 V31 O33 . 5_455 79.37(14) no O21 V31 O62 . . 101.0(2) no O21 V31 O72 . . 162.1(2) no O31 V31 O33 3_655 5_445 77.92(19) no O31 V31 O33 3_655 5_455 77.92(19) no O31 V31 O62 3_655 . 174.75(15) no O31 V31 O72 3_655 . 77.89(19) no O33 V31 O33 5_445 5_455 149.1(2) no O33 V31 O62 5_445 . 102.91(18) no O33 V31 O72 5_445 . 96.70(15) no O33 V31 O33 5_455 5_445 149.1(2) no O33 V31 O62 5_455 . 102.91(18) no O33 V31 O72 5_455 . 96.70(15) no O62 V31 O72 . . 96.86(19) no O23 V32 O32 . 5_545 77.97(14) no O23 V32 O32 . 5_555 77.97(14) no O23 V32 O32 . 3_655 82.2(2) no O23 V32 O61 . . 100.50(19) no O23 V32 O71 . . 160.6(2) no O32 V32 O32 5_545 5_555 146.3(2) no O32 V32 O32 5_545 3_655 76.86(19) no O32 V32 O61 5_545 . 103.63(19) no O32 V32 O71 5_545 . 97.46(15) no O32 V32 O32 5_555 5_545 146.3(2) no O32 V32 O32 5_555 3_655 76.86(19) no O32 V32 O61 5_555 . 103.63(19) no O32 V32 O71 5_555 . 97.46(15) no O32 V32 O32 3_655 5_545 76.86(19) no O32 V32 O32 3_655 5_555 76.86(19) no O32 V32 O61 3_655 . 177.27(16) no O32 V32 O71 3_655 . 78.4(2) no O61 V32 O71 . . 98.9(2) no O22 V33 O31 1_455 5_446 79.41(13) no O22 V33 O31 1_455 5_456 79.41(13) no O22 V33 O33 1_455 3_656 81.67(19) no O22 V33 O63 1_455 1_455 103.32(18) no O22 V33 O73 1_455 3_656 156.2(2) no O31 V33 O31 5_446 5_456 147.1(2) no O31 V33 O33 5_446 3_656 76.12(16) no O31 V33 O63 5_446 1_455 104.60(16) no O31 V33 O73 5_446 3_656 94.65(14) no O31 V33 O31 5_456 5_446 147.1(2) no O31 V33 O33 5_456 3_656 76.12(16) no O31 V33 O63 5_456 1_455 104.60(16) no O31 V33 O73 5_456 3_656 94.65(14) no O33 V33 O63 3_656 1_455 175.01(16) no O33 V33 O73 3_656 3_656 74.5(2) no O63 V33 O73 1_455 3_656 100.5(2) no O12 O11 O12 7_545 7_555 94.93(17) no O12 O11 O42 7_545 5_444 91.82(9) no O12 O11 O42 7_545 5_454 173.21(15) no O12 O11 O51 7_545 . 60.28(14) no O12 O11 O52 7_545 7_545 68.15(15) no O12 O11 O52 7_545 7_555 127.6(2) no O12 O11 O61 7_545 3_655 60.76(16) no O12 O11 O63 7_545 5_444 66.39(15) no O12 O11 O63 7_545 5_454 125.77(19) no O12 O11 O12 7_555 7_545 94.93(17) no O12 O11 O42 7_555 5_444 173.21(15) no O12 O11 O42 7_555 5_454 91.82(9) no O12 O11 O51 7_555 . 60.28(14) no O12 O11 O52 7_555 7_545 127.6(2) no O12 O11 O52 7_555 7_555 68.15(15) no O12 O11 O61 7_555 3_655 60.76(16) no O12 O11 O63 7_555 5_444 125.77(19) no O12 O11 O63 7_555 5_454 66.39(15) no O42 O11 O42 5_444 5_454 81.41(11) no O42 O11 O51 5_444 . 123.26(13) no O42 O11 O52 5_444 7_545 55.88(11) no O42 O11 O52 5_444 7_555 108.00(13) no O42 O11 O61 5_444 3_655 123.73(13) no O42 O11 O63 5_444 5_444 56.83(11) no O42 O11 O63 5_444 5_454 108.95(17) no O42 O11 O42 5_454 5_444 81.41(11) no O42 O11 O51 5_454 . 123.26(13) no O42 O11 O52 5_454 7_545 108.00(13) no O42 O11 O52 5_454 7_555 55.88(11) no O42 O11 O61 5_454 3_655 123.73(13) no O42 O11 O63 5_454 5_444 108.95(17) no O42 O11 O63 5_454 5_454 56.83(11) no O51 O11 O52 . 7_545 128.43(11) no O51 O11 O52 . 7_555 128.43(11) no O51 O11 O61 . 3_655 86.57(13) no O51 O11 O63 . 5_444 66.59(10) no O51 O11 O63 . 5_454 66.59(10) no O52 O11 O52 7_545 7_555 83.66(12) no O52 O11 O61 7_545 3_655 68.11(12) no O52 O11 O63 7_545 5_444 93.41(8) no O52 O11 O63 7_545 5_454 162.01(17) no O52 O11 O52 7_555 7_545 83.66(12) no O52 O11 O61 7_555 3_655 68.11(12) no O52 O11 O63 7_555 5_444 162.01(17) no O52 O11 O63 7_555 5_454 93.41(8) no O61 O11 O63 3_655 5_444 127.15(11) no O61 O11 O63 3_655 5_454 127.15(11) no O63 O11 O63 5_444 5_454 83.88(13) no O63 O11 O63 5_454 5_444 83.88(13) no O41 O12 O41 5_445 5_455 80.84(13) no O41 O12 O51 5_445 7_545 55.52(9) no O41 O12 O51 5_445 7_555 107.69(19) no O41 O12 O52 5_445 . 124.49(17) no O41 O12 O61 5_445 5_445 57.35(9) no O41 O12 O61 5_445 5_455 109.25(19) no O41 O12 O63 5_445 3_656 122.62(17) no O41 O12 O41 5_455 5_445 80.84(13) no O41 O12 O51 5_455 7_545 107.69(19) no O41 O12 O51 5_455 7_555 55.52(9) no O41 O12 O52 5_455 . 124.49(17) no O41 O12 O61 5_455 5_445 109.25(19) no O41 O12 O61 5_455 5_455 57.35(9) no O41 O12 O63 5_455 3_656 122.62(17) no O51 O12 O51 7_545 7_555 84.26(19) no O51 O12 O52 7_545 . 127.61(13) no O51 O12 O61 7_545 5_445 93.02(8) no O51 O12 O61 7_545 5_455 162.2(2) no O51 O12 O63 7_545 3_656 67.21(15) no O51 O12 O51 7_555 7_545 84.26(19) no O51 O12 O52 7_555 . 127.61(13) no O51 O12 O61 7_555 5_445 162.2(2) no O51 O12 O61 7_555 5_455 93.02(8) no O51 O12 O63 7_555 3_656 67.21(15) no O52 O12 O61 . 5_445 67.36(15) no O52 O12 O61 . 5_455 67.36(15) no O52 O12 O63 . 3_656 86.86(16) no O61 O12 O61 5_445 5_455 84.17(19) no O61 O12 O63 5_445 3_656 127.77(13) no O61 O12 O61 5_455 5_445 84.17(19) no O61 O12 O63 5_455 3_656 127.77(13) no O13 O13 O13 7_646 7_656 93.90(16) no O13 O13 O42 7_646 7_646 91.12(8) no O13 O13 O42 7_646 7_656 172.5(2) no O13 O13 O53 7_646 . 65.12(15) no O13 O13 O53 7_646 7_646 62.96(14) no O13 O13 O53 7_646 7_656 118.2(2) no O13 O13 O62 7_646 5_545 74.52(14) no O13 O13 O62 7_646 5_555 131.9(2) no O13 O13 Li1 7_646 . 124.1(2) no O13 O13 O13 7_656 7_646 93.90(16) no O13 O13 O42 7_656 7_646 172.5(2) no O13 O13 O42 7_656 7_656 91.12(8) no O13 O13 O53 7_656 . 65.12(15) no O13 O13 O53 7_656 7_646 118.2(2) no O13 O13 O53 7_656 7_656 62.96(14) no O13 O13 O62 7_656 5_545 131.9(2) no O13 O13 O62 7_656 5_555 74.52(14) no O13 O13 Li1 7_656 . 124.1(2) no O42 O13 O42 7_646 7_656 83.35(13) no O42 O13 O53 7_646 . 122.25(17) no O42 O13 O53 7_646 7_646 59.54(12) no O42 O13 O53 7_646 7_656 109.65(19) no O42 O13 O62 7_646 5_545 55.08(12) no O42 O13 O62 7_646 5_555 106.12(18) no O42 O13 Li1 7_646 . 56.4(2) no O42 O13 O42 7_656 7_646 83.35(13) no O42 O13 O53 7_656 . 122.25(17) no O42 O13 O53 7_656 7_646 109.65(19) no O42 O13 O53 7_656 7_656 59.54(12) no O42 O13 O62 7_656 5_545 106.12(18) no O42 O13 O62 7_656 5_555 55.08(12) no O42 O13 Li1 7_656 . 56.4(2) no O53 O13 O53 . 7_646 128.08(12) no O53 O13 O53 . 7_656 128.08(12) no O53 O13 O62 . 5_545 67.72(14) no O53 O13 O62 . 5_555 67.72(14) no O53 O13 Li1 . . 93.4(4) no O53 O13 O53 7_646 . 128.08(12) no O53 O13 O53 7_646 7_656 78.70(16) no O53 O13 O62 7_646 5_545 98.09(8) no O53 O13 O62 7_646 5_555 162.03(18) no O53 O13 Li1 7_646 . 115.4(3) no O53 O13 O53 7_656 . 128.08(12) no O53 O13 O53 7_656 7_646 78.70(16) no O53 O13 O62 7_656 5_545 162.03(18) no O53 O13 O62 7_656 5_555 98.09(8) no O53 O13 Li1 7_656 . 115.4(3) no O62 O13 O62 5_545 5_555 79.47(15) no O62 O13 Li1 5_545 . 49.8(2) no O62 O13 O62 5_555 5_545 79.47(15) no O62 O13 Li1 5_555 . 49.8(2) no O31 O21 O33 3_655 5_445 57.76(17) no O31 O21 O33 3_655 5_455 57.76(17) no O31 O21 O53 3_655 5_445 127.53(14) no O31 O21 O53 3_655 5_455 127.53(14) no O31 O21 O62 3_655 . 85.30(18) no O31 O21 O73 3_655 5_445 60.12(17) no O31 O21 O73 3_655 5_455 60.12(17) no O31 O21 O73 3_655 7_646 118.9(2) no O31 O21 O73 3_655 7_656 118.9(2) no O33 O21 O33 5_445 5_455 93.17(19) no O33 O21 O53 5_445 5_445 69.80(15) no O33 O21 O53 5_445 5_455 131.8(2) no O33 O21 O62 5_445 . 61.60(16) no O33 O21 O73 5_445 5_445 59.23(17) no O33 O21 O73 5_445 5_455 117.3(2) no O33 O21 O73 5_445 7_646 92.63(10) no O33 O21 O73 5_445 7_656 169.3(2) no O33 O21 O33 5_455 5_445 93.17(19) no O33 O21 O53 5_455 5_445 131.8(2) no O33 O21 O53 5_455 5_455 69.80(15) no O33 O21 O62 5_455 . 61.60(16) no O33 O21 O73 5_455 5_445 117.3(2) no O33 O21 O73 5_455 5_455 59.23(17) no O33 O21 O73 5_455 7_646 169.3(2) no O33 O21 O73 5_455 7_656 92.63(10) no O53 O21 O53 5_445 5_455 88.3(2) no O53 O21 O62 5_445 . 70.86(14) no O53 O21 O73 5_445 5_445 92.73(11) no O53 O21 O73 5_445 5_455 168.1(2) no O53 O21 O73 5_445 7_646 58.78(15) no O53 O21 O73 5_445 7_656 112.3(2) no O53 O21 O53 5_455 5_445 88.3(2) no O53 O21 O62 5_455 . 70.86(14) no O53 O21 O73 5_455 5_445 168.1(2) no O53 O21 O73 5_455 5_455 92.73(11) no O53 O21 O73 5_455 7_646 112.3(2) no O53 O21 O73 5_455 7_656 58.78(15) no O62 O21 O73 . 5_445 120.66(17) no O62 O21 O73 . 5_455 120.66(17) no O62 O21 O73 . 7_646 129.08(18) no O62 O21 O73 . 7_656 129.08(18) no O73 O21 O73 5_445 5_455 83.8(2) no O73 O21 O73 5_445 7_646 58.80(17) no O73 O21 O73 5_445 7_656 110.1(2) no O73 O21 O73 5_455 5_445 83.8(2) no O73 O21 O73 5_455 7_646 110.1(2) no O73 O21 O73 5_455 7_656 58.80(17) no O73 O21 O73 7_646 5_445 58.80(17) no O73 O21 O73 7_646 5_455 110.1(2) no O73 O21 O73 7_646 7_656 80.29(15) no O73 O21 O73 7_656 5_445 110.1(2) no O73 O21 O73 7_656 5_455 58.80(17) no O73 O21 O73 7_656 7_646 80.29(15) no O31 O22 O31 5_546 5_556 96.25(17) no O31 O22 O33 5_546 3_756 59.64(16) no O31 O22 O51 5_546 5_546 69.30(14) no O31 O22 O51 5_546 5_556 132.5(2) no O31 O22 O63 5_546 . 64.02(14) no O31 O22 O71 5_546 5_546 89.95(11) no O31 O22 O71 5_546 5_556 168.3(2) no O31 O22 O72 5_546 7_646 60.29(15) no O31 O22 O72 5_546 7_656 119.9(2) no O31 O22 O31 5_556 5_546 96.25(17) no O31 O22 O33 5_556 3_756 59.64(16) no O31 O22 O51 5_556 5_546 132.5(2) no O31 O22 O51 5_556 5_556 69.30(14) no O31 O22 O63 5_556 . 64.02(14) no O31 O22 O71 5_556 5_546 168.3(2) no O31 O22 O71 5_556 5_556 89.95(11) no O31 O22 O72 5_556 7_646 119.9(2) no O31 O22 O72 5_556 7_656 60.29(15) no O33 O22 O51 3_756 5_546 128.89(12) no O33 O22 O51 3_756 5_556 128.89(12) no O33 O22 O63 3_756 . 89.76(17) no O33 O22 O71 3_756 5_546 116.2(2) no O33 O22 O71 3_756 5_556 116.2(2) no O33 O22 O72 3_756 7_646 60.99(15) no O33 O22 O72 3_756 7_656 60.99(15) no O51 O22 O51 5_546 5_556 87.35(17) no O51 O22 O63 5_546 . 69.11(12) no O51 O22 O71 5_546 5_546 59.17(14) no O51 O22 O71 5_546 5_556 113.3(2) no O51 O22 O72 5_546 7_646 92.68(10) no O51 O22 O72 5_546 7_656 165.53(19) no O51 O22 O51 5_556 5_546 87.35(17) no O51 O22 O63 5_556 . 69.11(12) no O51 O22 O71 5_556 5_546 113.3(2) no O51 O22 O71 5_556 5_556 59.17(14) no O51 O22 O72 5_556 7_646 165.53(19) no O51 O22 O72 5_556 7_656 92.68(10) no O63 O22 O71 . 5_546 127.72(16) no O63 O22 O71 . 5_556 127.72(16) no O63 O22 O72 . 7_646 124.29(13) no O63 O22 O72 . 7_656 124.29(13) no O71 O22 O71 5_546 5_556 82.30(14) no O71 O22 O72 5_546 7_646 55.27(16) no O71 O22 O72 5_546 7_656 107.96(19) no O71 O22 O71 5_556 5_546 82.30(14) no O71 O22 O72 5_556 7_646 107.96(19) no O71 O22 O72 5_556 7_656 55.27(16) no O72 O22 O72 7_646 7_656 83.71(17) no O72 O22 O72 7_656 7_646 83.71(17) no O32 O23 O32 5_545 5_555 96.91(19) no O32 O23 O32 5_545 3_655 59.87(17) no O32 O23 O52 5_545 5_545 70.54(15) no O32 O23 O52 5_545 5_555 133.6(2) no O32 O23 O61 5_545 . 64.17(16) no O32 O23 O71 5_545 7_645 61.04(18) no O32 O23 O71 5_545 7_655 119.1(2) no O32 O23 O72 5_545 5_545 89.02(11) no O32 O23 O72 5_545 5_555 167.5(2) no O32 O23 O32 5_555 5_545 96.91(19) no O32 O23 O32 5_555 3_655 59.87(17) no O32 O23 O52 5_555 5_545 133.6(2) no O32 O23 O52 5_555 5_555 70.54(15) no O32 O23 O61 5_555 . 64.17(16) no O32 O23 O71 5_555 7_645 119.1(2) no O32 O23 O71 5_555 7_655 61.04(18) no O32 O23 O72 5_555 5_545 167.5(2) no O32 O23 O72 5_555 5_555 89.02(11) no O32 O23 O32 3_655 5_545 59.87(17) no O32 O23 O32 3_655 5_555 59.87(17) no O32 O23 O52 3_655 5_545 130.32(12) no O32 O23 O52 3_655 5_555 130.32(12) no O32 O23 O61 3_655 . 89.74(18) no O32 O23 O71 3_655 7_645 60.29(17) no O32 O23 O71 3_655 7_655 60.29(17) no O32 O23 O72 3_655 5_545 114.95(19) no O32 O23 O72 3_655 5_555 114.95(19) no O52 O23 O52 5_545 5_555 86.19(18) no O52 O23 O61 5_545 . 70.40(14) no O52 O23 O71 5_545 7_645 94.17(11) no O52 O23 O71 5_545 7_655 163.6(2) no O52 O23 O72 5_545 5_545 58.86(13) no O52 O23 O72 5_545 5_555 112.9(2) no O52 O23 O52 5_555 5_545 86.19(18) no O52 O23 O61 5_555 . 70.40(14) no O52 O23 O71 5_555 7_645 163.6(2) no O52 O23 O71 5_555 7_655 94.17(11) no O52 O23 O72 5_555 5_545 112.9(2) no O52 O23 O72 5_555 5_555 58.86(13) no O61 O23 O71 . 7_645 125.11(15) no O61 O23 O71 . 7_655 125.11(15) no O61 O23 O72 . 5_545 128.30(16) no O61 O23 O72 . 5_555 128.30(16) no O71 O23 O71 7_645 7_655 80.91(18) no O71 O23 O72 7_645 5_545 54.67(16) no O71 O23 O72 7_645 5_555 106.4(2) no O71 O23 O71 7_655 7_645 80.91(18) no O71 O23 O72 7_655 5_545 106.4(2) no O71 O23 O72 7_655 5_555 54.67(16) no O72 O23 O72 5_545 5_555 83.14(14) no O72 O23 O72 5_555 5_545 83.14(14) no O33 O31 O33 7_645 7_655 87.9(2) no O33 O31 O51 7_645 . 125.27(14) no O33 O31 O63 7_645 5_444 93.42(11) no O33 O31 O63 7_645 5_454 164.7(2) no O33 O31 O72 7_645 3_655 64.79(17) no O33 O31 O73 7_645 7_645 56.82(16) no O33 O31 O73 7_645 7_655 110.6(2) no O33 O31 O33 7_655 7_645 87.9(2) no O33 O31 O51 7_655 . 125.27(14) no O33 O31 O63 7_655 5_444 164.7(2) no O33 O31 O63 7_655 5_454 93.42(11) no O33 O31 O72 7_655 3_655 64.79(17) no O33 O31 O73 7_655 7_645 110.6(2) no O33 O31 O73 7_655 7_655 56.82(16) no O51 O31 O63 . 5_444 65.63(13) no O51 O31 O63 . 5_454 65.63(13) no O51 O31 O72 . 3_655 89.57(17) no O51 O31 O73 . 7_645 123.87(19) no O51 O31 O73 . 7_655 123.87(19) no O63 O31 O63 5_444 5_454 81.37(16) no O63 O31 O72 5_444 3_655 129.28(13) no O63 O31 O73 5_444 7_645 58.48(15) no O63 O31 O73 5_444 7_655 108.73(19) no O63 O31 O63 5_454 5_444 81.37(16) no O63 O31 O72 5_454 3_655 129.28(13) no O63 O31 O73 5_454 7_645 108.73(19) no O63 O31 O73 5_454 7_655 58.48(15) no O72 O31 O73 3_655 7_645 121.6(2) no O72 O31 O73 3_655 7_655 121.6(2) no O73 O31 O73 7_645 7_655 80.68(14) no O73 O31 O73 7_655 7_645 80.68(14) no O32 O32 O32 7_545 7_555 86.6(2) no O32 O32 O52 7_545 . 126.04(15) no O32 O32 O61 7_545 5_445 93.46(11) no O32 O32 O61 7_545 5_455 163.8(2) no O32 O32 O71 7_545 5_445 58.33(17) no O32 O32 O71 7_545 5_455 110.9(2) no O32 O32 O71 7_545 3_655 64.22(19) no O32 O32 O32 7_555 7_545 86.6(2) no O32 O32 O52 7_555 . 126.04(15) no O32 O32 O61 7_555 5_445 163.8(2) no O32 O32 O61 7_555 5_455 93.46(11) no O32 O32 O71 7_555 5_445 110.9(2) no O32 O32 O71 7_555 5_455 58.33(17) no O32 O32 O71 7_555 3_655 64.22(19) no O52 O32 O61 . 5_445 66.24(15) no O52 O32 O61 . 5_455 66.24(15) no O52 O32 O71 . 5_445 122.7(2) no O52 O32 O71 . 5_455 122.7(2) no O52 O32 O71 . 3_655 90.7(2) no O61 O32 O61 5_445 5_455 81.97(18) no O61 O32 O71 5_445 5_445 56.55(15) no O61 O32 O71 5_445 5_455 106.9(2) no O61 O32 O71 5_445 3_655 130.02(14) no O61 O32 O61 5_455 5_445 81.97(18) no O61 O32 O71 5_455 5_445 106.9(2) no O61 O32 O71 5_455 5_455 56.55(15) no O61 O32 O71 5_455 3_655 130.02(14) no O71 O32 O71 5_445 5_455 79.91(15) no O71 O32 O71 5_445 3_655 122.6(2) no O71 O32 O71 5_455 5_445 79.91(15) no O71 O32 O71 5_455 3_655 122.6(2) no O71 O32 O71 3_655 5_445 122.6(2) no O71 O32 O71 3_655 5_455 122.6(2) no O53 O33 O62 . 5_545 67.53(15) no O53 O33 O62 . 5_555 67.53(15) no O53 O33 O72 . 5_545 123.34(19) no O53 O33 O72 . 5_555 123.34(19) no O53 O33 O73 . . 88.6(2) no O62 O33 O62 5_545 5_555 83.14(18) no O62 O33 O72 5_545 5_545 56.03(14) no O62 O33 O72 5_545 5_555 107.6(2) no O62 O33 O73 5_545 . 129.31(14) no O62 O33 O62 5_555 5_545 83.14(18) no O62 O33 O72 5_555 5_545 107.6(2) no O62 O33 O72 5_555 5_555 56.03(14) no O62 O33 O73 5_555 . 129.31(14) no O72 O33 O72 5_545 5_555 80.97(14) no O72 O33 O73 5_545 . 122.6(2) no O72 O33 O72 5_555 5_545 80.97(14) no O72 O33 O73 5_555 . 122.6(2) no O51 O41 O51 . 3_655 180 no O51 O41 O61 . . 82.15(10) no O51 O41 O61 . 3_655 97.85(10) no O51 O41 O51 3_655 . 180 no O51 O41 O61 3_655 . 97.85(10) no O51 O41 O61 3_655 3_655 82.15(10) no O61 O41 O61 . 3_655 180 no O61 O41 O61 3_655 . 180 no O52 O42 O53 3_656 . 179.21(18) no O52 O42 O62 3_656 3_656 73.82(16) no O52 O42 O63 3_656 . 99.18(15) no O52 O42 Li1 3_656 7_646 74.4(2) no O52 O42 Li1 3_656 7_656 74.4(2) no O53 O42 O62 . 3_656 106.96(15) no O53 O42 O63 . . 80.03(16) no O53 O42 Li1 . 7_646 106.1(2) no O53 O42 Li1 . 7_656 106.1(2) no O62 O42 O63 3_656 . 173.0(2) no O62 O42 Li1 3_656 7_646 52.4(2) no O62 O42 Li1 3_656 7_656 52.4(2) no O63 O42 Li1 . 7_646 126.4(2) no O63 O42 Li1 . 7_656 126.4(2) no Li1 O42 Li1 7_646 7_656 103.5(4) no Li1 O42 Li1 7_656 7_646 103.5(4) no O72 O62 Li1 . 5_445 93.4(3) no O72 O62 Li1 . 5_455 93.4(3) no Li1 O62 Li1 5_445 5_455 113.5(4) no Li1 O62 Li1 5_455 5_445 113.5(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag V11 O11 7_545 1.8923(8) yes V11 O11 7_555 1.8923(8) yes V11 O12 . 2.112(4) yes V11 O42 3_656 1.726(3) yes V11 O52 . 2.034(3) yes V11 O63 3_656 1.989(3) yes V12 O11 . 2.071(3) yes V12 O12 7_545 1.8835(10) yes V12 O12 7_555 1.8835(10) yes V12 O41 . 1.7888(6) yes V12 O51 . 1.986(3) yes V12 O61 3_655 2.008(3) yes V13 V13 7_646 2.9910(7) no V13 V13 7_656 2.9910(7) no V13 O13 . 1.960(4) yes V13 O13 7_646 1.9540(18) yes V13 O13 7_656 1.9540(18) yes V13 O42 . 1.955(3) yes V13 O53 . 1.624(4) yes V13 O62 3_656 2.775(4) yes V13 Li1 7_646 2.935(9) no V13 Li1 7_656 2.935(9) no V21 V32 5_445 2.9869(7) no V21 V32 5_455 2.9869(7) no V21 O23 5_445 1.8985(12) yes V21 O23 5_455 1.8985(12) yes V21 O32 . 2.044(4) yes V21 O52 . 1.666(3) yes V21 O71 3_655 2.396(6) yes V21 O72 . 1.770(4) yes V22 V33 5_544 2.9851(7) no V22 V33 5_554 2.9851(7) no V22 O22 5_444 1.9044(11) yes V22 O22 5_454 1.9044(11) yes V22 O31 . 2.096(4) yes V22 O51 . 1.652(3) yes V22 O71 . 1.754(5) yes V22 O72 3_655 2.284(5) yes V23 V23 3_756 2.5425(11) no V23 O21 5_545 1.8815(9) yes V23 O21 5_555 1.8815(9) yes V23 O33 . 2.069(4) yes V23 O53 . 2.011(4) yes V23 O73 . 1.909(6) yes V23 O73 3_756 1.845(5) yes V31 O21 . 2.060(4) yes V31 O31 3_655 2.290(5) yes V31 O33 5_445 1.9142(15) yes V31 O33 5_455 1.9142(15) yes V31 O62 . 1.635(3) yes V31 O72 . 1.889(4) yes V32 O23 . 1.990(4) yes V32 O32 5_545 1.9278(17) yes V32 O32 5_555 1.9278(17) yes V32 O32 3_655 2.364(6) yes V32 O61 . 1.645(3) yes V32 O71 . 1.895(5) yes V33 O22 1_455 1.955(3) yes V33 O31 5_446 1.9240(15) yes V33 O31 5_456 1.9240(15) yes V33 O33 3_656 2.355(6) yes V33 O63 1_455 1.647(3) yes V33 O73 3_656 1.953(5) yes O11 O12 7_545 2.504(4) no O11 O12 7_555 2.504(4) no O11 O42 5_444 2.829(3) no O11 O42 5_454 2.829(3) no O11 O51 . 2.925(4) no O11 O52 7_545 2.767(3) no O11 O52 7_555 2.767(3) no O11 O61 3_655 2.898(5) no O11 O63 5_444 2.761(4) no O11 O63 5_454 2.761(4) no O12 O41 5_445 2.846(3) no O12 O41 5_455 2.846(3) no O12 O51 7_545 2.751(5) no O12 O51 7_555 2.751(5) no O12 O52 . 2.961(6) no O12 O61 5_445 2.753(5) no O12 O61 5_455 2.753(5) no O12 O63 3_656 2.891(6) no O13 O13 7_646 2.525(3) no O13 O13 7_656 2.525(3) no O13 O42 7_646 2.775(3) no O13 O42 7_656 2.775(3) no O13 O53 . 2.857(6) no O13 O53 7_646 2.910(5) no O13 O53 7_656 2.910(5) no O13 O62 5_545 2.887(5) no O13 O62 5_555 2.887(5) no O13 Li1 . 1.956(12) yes O21 O31 3_655 2.922(7) no O21 O33 5_445 2.540(4) no O21 O33 5_455 2.540(4) no O21 O53 5_445 2.649(5) no O21 O53 5_455 2.649(5) no O21 O62 . 2.863(5) no O21 O73 5_445 2.762(6) no O21 O73 5_455 2.762(6) no O21 O73 7_646 2.862(5) no O21 O73 7_656 2.862(5) no O22 O31 5_546 2.478(3) no O22 O31 5_556 2.478(3) no O22 O33 3_756 2.834(7) no O22 O51 5_546 2.672(4) no O22 O51 5_556 2.672(4) no O22 O63 . 2.832(5) no O22 O71 5_546 2.804(4) no O22 O71 5_556 2.804(4) no O22 O72 7_646 2.766(5) no O22 O72 7_656 2.766(5) no O23 O32 5_545 2.465(4) no O23 O32 5_555 2.465(4) no O23 O32 3_655 2.877(7) no O23 O52 5_545 2.701(4) no O23 O52 5_555 2.701(4) no O23 O61 . 2.803(5) no O23 O71 7_645 2.844(6) no O23 O71 7_655 2.844(6) no O23 O72 5_545 2.781(4) no O23 O72 5_555 2.781(4) no O31 O33 7_645 2.659(6) no O31 O33 7_655 2.659(6) no O31 O51 . 2.932(6) no O31 O63 5_444 2.830(4) no O31 O63 5_454 2.830(4) no O31 O72 3_655 2.645(6) no O31 O73 7_645 2.851(5) no O31 O73 7_655 2.851(5) no O32 O32 7_545 2.690(6) no O32 O32 7_555 2.690(6) no O32 O52 . 2.989(6) no O32 O61 5_445 2.813(5) no O32 O61 5_455 2.813(5) no O32 O71 5_445 2.873(5) no O32 O71 5_455 2.873(5) no O32 O71 3_655 2.716(7) no O33 O53 . 2.970(6) no O33 O62 5_545 2.781(5) no O33 O62 5_555 2.781(5) no O33 O72 5_545 2.842(4) no O33 O72 5_555 2.842(4) no O33 O73 . 2.627(7) no O41 O51 . 2.608(3) no O41 O51 3_655 2.608(3) no O41 O61 . 2.688(3) no O41 O61 3_655 2.688(3) no O42 O52 3_656 2.623(5) no O42 O53 . 2.825(5) no O42 O62 3_656 2.620(5) no O42 O63 . 2.661(5) no O42 Li1 7_646 2.350(9) yes O42 Li1 7_656 2.350(9) yes O51 O71 . 2.706(6) no O52 O72 . 2.694(5) no O53 O73 3_756 2.711(6) no O61 O71 . 2.694(7) no O62 O72 . 2.642(6) no O62 Li1 5_445 2.206(7) yes O62 Li1 5_455 2.206(7) yes O63 O73 3_756 2.775(7) no O71 O72 3_655 2.583(8) no O73 O73 3_756 2.762(8) no