# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 1145/227 data_CRYSTALS_cif _audit_creation_date 11-11-97 _audit_creation_method CRYSTALS # orange # 1. SUBMISSION DETAILS _publ_contact_author ; ? # Name and address of author for correspondence ; _publ_contact_author_phone ' ? ' _publ_contact_author_fax ' ? ' _publ_contact_author_email ' ? ' _publ_requested_journal 'J Mater Chem' _publ_requested_coeditor_name ' ? ' _publ_contact_letter ; ; #===================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? Title of paper ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Other, Anthony N.' #<--'Last name, first name' ; ? # Address ; 'Else, S. O.' ; ? # Address ; #=========================================================================== #========================================================================== # Now, all the strucure specific goodies #========================================================================== _chemical_name_systematic ; 'bismuthcalciumvanadate' ; _cell_length_a 9.410 _cell_angle_alpha 79.891 _cell_length_b 10.004 _cell_angle_beta 85.382 _cell_length_c 18.881 _cell_angle_gamma 89.057 _cell_volume 1744.05 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'Bi ' -4.8610 10.5590 33.3689 0.7040 12.9510 2.9238 16.5877 8.7937 6.4692 48.0093 13.5782 'International_Tables_Vol_IV_Table_2.2B' 'Ca ' 0.2030 0.3060 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370 1.3751 'International_Tables_Vol_IV_Table_2.2B' 'V ' 0.2670 0.5300 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780 1.2199 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'Br ' -0.3740 2.4560 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C0 H0 Bi3.03 Ca8.97 V11 O41 ' _chemical_formula_moiety ' C0 H0 Bi3.03 Ca8.97 V11 O41 ' _chemical_compound_source ; ? ; _chemical_formula_weight 2209.87 _cell_measurement_reflns_used 500 _cell_measurement_theta_min 1.10 _cell_measurement_theta_max 30.73 _cell_measurement_temperature 120 _cell_formula_units_Z 2.00 _exptl_crystal_description ' box ' _exptl_crystal_colour ' orange ' _exptl_crystal_size_min 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_max 0.04 _exptl_crystal_density_diffrn 4.21 _exptl_crystal_density_meas 4.20 _exptl_crystal_F_000 2006.31 _exptl_absorpt_coefficient_mu 19.34 _exptl_absorpt_correction_type none _diffrn_measurement_device_type Smart _diffrn_standards_interval_count none _diffrn_standards_interval_time . _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 120 _diffrn_reflns_number 22871 _reflns_number_total 9637 _diffrn_reflns_av_R_equivalents 0.04 _reflns_number_observed 6501 _diffrn_reflns_theta_min 1.10 _diffrn_reflns_theta_max 30.62 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min -13 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _reflns_threshold_expression >3.00\s(I) _refine_diff_density_min -2.27 _refine_diff_density_max 4.64 _refine_ls_number_reflns 6501 _refine_ls_number_parameters 589 _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.0411 _refine_ls_goodness_of_fit_ref 0.6348 _refine_ls_shift/su_max 0.04134 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method 2\q/\w loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type BI1 0.89434(5) 0.31883(5) 0.25414(3) 0.0102 0.618(3) Uani CA1 0.89434(5) 0.31883(5) 0.25414(3) 0.0102 0.382(3) Uani BI2 1.37747(6) -0.17470(6) 0.25822(3) 0.0102 0.576(3) Uani CA2 1.37747(6) -0.17470(6) 0.25822(3) 0.0102 0.424(3) Uani BI3 1.49962(7) -0.57744(7) 0.24533(3) 0.0063 0.405(3) Uani CA3 1.49962(7) -0.57744(7) 0.24533(3) 0.0063 0.595(3) Uani BI4 1.47060(7) -0.06599(7) 0.41570(4) 0.0118 0.381(3) Uani CA4 1.47060(7) -0.06599(7) 0.41570(4) 0.0118 0.619(3) Uani BI5 1.00589(9) -0.07101(9) 0.23698(5) 0.0084 0.243(3) Uani CA5 1.00589(9) -0.07101(9) 0.23698(5) 0.0084 0.757(3) Uani BI6 1.3828(1) -0.4562(1) 0.41586(7) 0.0095 0.087(3) Uani CA6 1.3828(1) -0.4562(1) 0.41586(7) 0.0095 0.913(3) Uani BI7 1.2646(1) -0.6674(1) 0.11091(6) 0.0100 0.171(3) Uani CA7 1.2646(1) -0.6674(1) 0.11091(6) 0.0100 0.829(3) Uani BI8 0.8948(1) 0.0367(1) 0.40605(7) 0.0105 0.118(3) Uani CA8 0.8948(1) 0.0367(1) 0.40605(7) 0.0105 0.882(3) Uani BI9 1.0388(1) -0.4215(1) 0.57641(7) 0.0143 0.154(3) Uani CA9 1.0388(1) -0.4215(1) 0.57641(7) 0.0143 0.846(3) Uani BI10 1.7615(1) -0.1659(1) 0.10697(6) 0.0082 0.131(3) Uani CA10 1.7615(1) -0.1659(1) 0.10697(6) 0.0082 0.869(3) Uani BI11 1.6538(1) -0.7566(1) 0.08818(7) 0.0084 0.070(3) Uani CA11 1.6538(1) -0.7566(1) 0.08818(7) 0.0084 0.930(3) Uani BI12 2.1537(1) -0.2622(1) 0.08969(7) 0.0093 0.081(3) Uani CA12 2.1537(1) -0.2622(1) 0.08969(7) 0.0093 0.919(3) Uani V1 1.1256(2) -0.2185(1) 0.41762(8) 0.0061 1.0000 Uani V2 1.2683(2) -0.6928(2) 0.54465(8) 0.0089 1.0000 Uani V3 0.6452(2) 0.2824(1) 0.41805(8) 0.0060 1.0000 Uani V4 1.1608(1) -0.4360(1) 0.24959(8) 0.0049 1.0000 Uani V5 0.6672(1) 0.0655(1) 0.24498(8) 0.0049 1.0000 Uani V6 1.7359(1) -0.3597(1) 0.29350(8) 0.0050 1.0000 Uani V7 1.2376(2) 0.1391(1) 0.29885(8) 0.0065 1.0000 Uani V8 1.5249(2) -0.3995(2) 0.07713(8) 0.0070 1.0000 Uani V9 1.0262(2) 0.1021(2) 0.07513(8) 0.0060 1.0000 Uani V10 1.8928(2) -0.4723(2) 0.05435(8) 0.0100 1.0000 Uani V11 1.3930(2) 0.0274(2) 0.05470(8) 0.0085 1.0000 Uani O1 0.1371(7) 0.7380(6) 0.2247(3) 0.0073 1.0000 Uani O2 0.0195(7) 0.4720(7) 0.2986(3) 0.0096 1.0000 Uani O3 0.5269(7) 0.9693(7) 0.2927(3) 0.0111 1.0000 Uani O4 0.3064(7) 0.7855(7) 0.3764(4) 0.0118 1.0000 Uani O5 0.3169(7) 0.0985(7) 0.3776(4) 0.0127 1.0000 Uani O6 0.8114(7) 0.7737(7) 0.2348(3) 0.0103 1.0000 Uani O7 0.8208(6) 0.3978(6) 0.1124(3) 0.0088 1.0000 Uani O8 -0.0072(6) 0.9303(6) 0.1082(3) 0.0083 1.0000 Uani O9 0.0614(7) 0.1760(7) 0.3204(4) 0.0129 1.0000 Uani O10 0.5847(7) 0.9733(7) 0.0441(3) 0.0123 1.0000 Uani O11 0.8103(7) 0.6115(7) 0.3799(3) 0.0085 1.0000 Uani O12 0.0448(7) 0.1733(7) 0.1495(4) 0.0140 1.0000 Uani O13 0.2360(6) 0.0003(6) 0.2540(3) 0.0068 1.0000 Uani O14 0.9206(7) 0.6572(6) 0.0971(4) 0.0090 1.0000 Uani O15 0.3198(6) 0.8982(7) 0.1124(3) 0.0098 1.0000 Uani O16 0.3833(7) 0.6709(6) 0.0314(3) 0.0095 1.0000 Uani O17 0.0767(7) 0.6160(7) 0.4408(4) 0.0140 1.0000 Uani O18 0.0183(7) 0.8621(7) 0.3568(3) 0.0100 1.0000 Uani O19 0.3163(7) 0.2746(7) 0.2400(3) 0.0091 1.0000 Uani O20 0.4905(7) 0.4297(7) 0.1127(3) 0.0097 1.0000 Uani O21 0.0867(7) 0.4746(7) 0.0442(4) 0.0140 1.0000 Uani O22 0.5626(7) 0.6717(7) 0.3126(4) 0.0110 1.0000 Uani O23 0.5195(7) 0.3702(7) 0.3676(4) 0.0114 1.0000 Uani O24 0.8195(7) 0.0512(7) 0.2894(4) 0.0107 1.0000 Uani O25 0.5952(8) 0.1178(7) 0.4555(4) 0.0173 1.0000 Uani O26 0.3101(7) 0.5501(7) 0.2964(4) 0.0116 1.0000 Uani O27 0.6386(7) 0.2380(6) 0.2255(3) 0.0087 1.0000 Uani O28 0.7399(7) 0.4965(6) 0.2544(3) 0.0081 1.0000 Uani O29 0.6911(7) 0.6126(7) 0.0251(4) 0.0149 1.0000 Uani O30 0.7048(7) 0.0238(6) 0.1634(4) 0.0107 1.0000 Uani O31 0.8078(7) 0.2699(7) 0.3658(3) 0.0097 1.0000 Uani O32 0.4221(7) 0.1570(6) 0.0978(4) 0.0103 1.0000 Uani O33 0.5432(8) 0.6774(7) 0.1490(4) 0.0150 1.0000 Uani O34 0.8856(7) 0.1751(7) 0.0296(3) 0.0102 1.0000 Uani O35 0.1930(7) 0.1152(7) 0.0248(3) 0.0120 1.0000 Uani O36 0.1957(7) 0.5163(7) 0.1690(3) 0.0120 1.0000 Uani O37 0.1925(7) 0.3651(7) 0.4673(4) 0.0138 1.0000 Uani O38 0.7061(7) 0.3706(7) 0.4775(3) 0.0134 1.0000 Uani O39 -0.0844(8) 0.1409(8) 0.5103(4) 0.0192 1.0000 Uani O40 0.7263(7) 0.8659(7) 0.4328(4) 0.0160 1.0000 Uani O42 0.5621(7) 0.6402(7) 0.4724(4) 0.0150 1.0000 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 BI1 0.0093(3) 0.0089(3) 0.0115(3) -0.0006(2) 0.0015(2) -0.001 CA1 0.0093(3) 0.0089(3) 0.0115(3) -0.0006(2) 0.0015(2) -0.001 BI2 0.0074(3) 0.0088(3) 0.0132(3) 0.0020(2) -0.0017(2) -0.001 CA2 0.0074(3) 0.0088(3) 0.0132(3) 0.0020(2) -0.0017(2) -0.001 BI3 0.0040(3) 0.0062(3) 0.0091(3) -0.0026(2) -0.0001(2) 0.002 CA3 0.0040(3) 0.0062(3) 0.0091(3) -0.0026(2) -0.0001(2) 0.002 BI4 0.0078(4) 0.0106(4) 0.0154(4) 0.0000(3) 0.0035(3) 0.000 CA4 0.0078(4) 0.0106(4) 0.0154(4) 0.0000(3) 0.0035(3) 0.000 BI5 0.0069(4) 0.0073(5) 0.0115(5) -0.0034(3) -0.0001(3) 0.002 CA5 0.0069(4) 0.0073(5) 0.0115(5) -0.0034(3) -0.0001(3) 0.002 BI6 0.0084(7) 0.0082(7) 0.0119(7) -0.0012(5) -0.0021(5) 0.002 CA6 0.0084(7) 0.0082(7) 0.0119(7) -0.0012(5) -0.0021(5) 0.002 BI7 0.0066(5) 0.0073(6) 0.0160(6) -0.0031(4) 0.0017(4) 0.000 CA7 0.0066(5) 0.0073(6) 0.0160(6) -0.0031(4) 0.0017(4) 0.000 BI8 0.0090(6) 0.0071(6) 0.0157(6) -0.0023(4) -0.0015(4) 0.000 CA8 0.0090(6) 0.0071(6) 0.0157(6) -0.0023(4) -0.0015(4) 0.000 BI9 0.0089(6) 0.0166(7) 0.0183(6) -0.0049(5) -0.0025(4) 0.000 CA9 0.0089(6) 0.0166(7) 0.0183(6) -0.0049(5) -0.0025(4) 0.000 BI10 0.0050(6) 0.0075(6) 0.0116(6) -0.0005(4) -0.0003(4) 0.001 CA10 0.0050(6) 0.0075(6) 0.0116(6) -0.0005(4) -0.0003(4) 0.001 BI11 0.0077(7) 0.0104(7) 0.0067(7) -0.0002(5) -0.0001(5) -0.000 CA11 0.0077(7) 0.0104(7) 0.0067(7) -0.0002(5) -0.0001(5) -0.000 BI12 0.0084(7) 0.0123(7) 0.0072(6) -0.0017(5) 0.0000(4) -0.000 CA12 0.0084(7) 0.0123(7) 0.0072(6) -0.0017(5) 0.0000(4) -0.000 V1 0.0059(6) 0.0058(6) 0.0063(6) -0.0011(5) 0.0005(5) 0.001 V2 0.0062(6) 0.0094(7) 0.0110(6) -0.0017(5) 0.0000(5) 0.000 V3 0.0064(6) 0.0046(6) 0.0068(6) -0.0010(5) 0.0007(5) 0.001 V4 0.0030(6) 0.0041(6) 0.0076(6) -0.0009(5) -0.0011(5) 0.001 V5 0.0035(6) 0.0039(6) 0.0074(6) -0.0013(5) -0.0004(5) 0.000 V6 0.0025(6) 0.0048(6) 0.0074(6) -0.0010(5) 0.0007(5) 0.001 V7 0.0029(6) 0.0051(6) 0.0109(6) -0.0007(5) 0.0004(5) 0.001 V8 0.0065(6) 0.0054(6) 0.0091(6) -0.0005(5) -0.0027(5) -0.000 V9 0.0053(6) 0.0050(6) 0.0073(6) 0.0002(5) -0.0014(5) 0.000 V10 0.0139(7) 0.0091(7) 0.0072(6) -0.0020(5) 0.0007(6) -0.004 V11 0.0108(7) 0.0076(7) 0.0074(6) -0.0023(5) 0.0011(5) -0.002 O1 0.008(3) 0.004(3) 0.009(3) -0.002(2) -0.000(2) -0.001 O2 0.007(3) 0.011(3) 0.011(3) -0.003(2) -0.001(2) -0.001 O3 0.011(3) 0.010(3) 0.012(3) -0.000(2) -0.001(2) -0.003 O4 0.005(3) 0.014(3) 0.016(3) -0.000(2) -0.002(2) 0.003 O5 0.007(3) 0.017(3) 0.016(3) -0.006(3) -0.007(2) 0.004 O6 0.011(3) 0.008(3) 0.011(3) 0.001(2) 0.003(2) 0.004 O7 0.004(3) 0.006(3) 0.016(3) -0.003(2) 0.004(2) -0.002 O8 0.005(3) 0.006(3) 0.014(3) -0.003(2) 0.000(2) 0.003 O9 0.005(3) 0.013(3) 0.020(3) -0.002(3) 0.002(2) 0.003 O10 0.008(3) 0.022(4) 0.009(3) -0.005(3) -0.004(2) -0.001 O11 0.009(3) 0.010(3) 0.007(3) -0.005(2) 0.002(2) 0.000 O12 0.015(3) 0.012(3) 0.015(3) -0.002(3) -0.003(3) -0.002 O13 0.008(3) 0.005(3) 0.009(3) -0.003(2) -0.004(2) 0.001 O14 0.008(3) 0.004(3) 0.016(3) -0.002(2) -0.004(2) 0.002 O15 0.005(3) 0.008(3) 0.014(3) 0.002(2) 0.002(2) 0.000 O16 0.011(3) 0.006(3) 0.011(3) -0.000(2) -0.003(2) 0.004 O17 0.011(3) 0.010(3) 0.019(3) 0.001(2) 0.000(3) -0.001 O18 0.008(3) 0.009(3) 0.013(3) -0.002(2) -0.003(2) 0.002 O19 0.007(3) 0.009(3) 0.010(3) 0.000(2) 0.003(2) 0.000 O20 0.008(3) 0.011(3) 0.009(3) 0.000(2) 0.003(2) 0.003 O21 0.009(3) 0.021(4) 0.012(3) -0.004(3) -0.001(2) 0.004 O22 0.006(3) 0.011(3) 0.016(3) -0.003(2) -0.001(2) 0.002 O23 0.008(3) 0.011(3) 0.013(3) 0.002(2) 0.001(2) 0.005 O24 0.009(3) 0.008(3) 0.016(3) -0.003(2) -0.004(2) 0.001 O25 0.018(3) 0.010(3) 0.020(3) 0.003(3) 0.006(3) 0.003 O26 0.008(3) 0.013(3) 0.016(3) -0.006(2) -0.004(2) 0.002 O27 0.008(3) 0.008(3) 0.010(3) -0.002(2) -0.001(2) 0.003 O28 0.012(3) 0.004(3) 0.008(3) -0.001(2) -0.001(2) 0.002 O29 0.011(3) 0.015(3) 0.017(3) 0.002(3) -0.002(3) -0.004 O30 0.012(3) 0.007(3) 0.014(3) -0.005(2) -0.003(2) 0.007 O31 0.005(3) 0.010(3) 0.013(3) 0.001(2) 0.000(2) 0.000 O32 0.007(3) 0.007(3) 0.019(3) -0.008(2) 0.001(2) -0.000 O33 0.017(3) 0.013(3) 0.016(3) -0.002(3) -0.006(3) -0.002 O34 0.013(3) 0.009(3) 0.008(3) -0.003(2) -0.001(2) 0.003 O35 0.006(3) 0.018(3) 0.010(3) 0.002(2) 0.000(2) -0.004 O36 0.017(3) 0.009(3) 0.011(3) -0.003(2) -0.003(2) 0.005 O37 0.009(3) 0.015(3) 0.017(3) -0.001(3) -0.006(2) 0.004 O38 0.010(3) 0.019(3) 0.013(3) -0.007(3) 0.002(2) 0.001 O39 0.017(3) 0.026(4) 0.018(3) -0.011(3) -0.005(3) 0.004 O40 0.016(3) 0.010(3) 0.021(3) -0.000(3) -0.001(3) -0.002 O42 0.009(3) 0.022(4) 0.015(3) -0.006(3) 0.002(2) -0.001 _refine_ls_extinction_method 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag BI1 . O2 1_655 2.261(7) yes BI1 . O9 1_655 2.386(7) yes BI1 . O28 . 2.278(6) yes BI1 . O31 . 2.172(6) yes BI2 . O3 1_645 2.241(7) yes BI2 . O4 1_645 2.245(7) yes BI2 . O13 1_655 2.176(6) yes BI2 . O22 1_645 2.469(6) yes BI3 . O19 1_645 2.311(7) yes BI3 . O20 1_645 2.501(6) yes BI3 . O23 1_645 2.298(7) yes BI3 . O26 1_645 2.412(6) yes BI3 . O27 1_645 2.311(6) yes BI3 . O28 1_645 2.419(7) yes BI4 . O3 1_645 2.306(6) yes BI4 . O4 1_645 2.406(7) yes BI4 . O5 1_655 2.234(7) yes BI4 . O25 1_655 2.453(8) yes BI4 . O25 2_756 2.427(7) yes BI4 . O40 1_645 2.521(7) yes BI5 . V9 . 3.230(2) yes BI5 . O1 1_645 2.294(6) yes BI5 . O6 1_545 2.428(7) yes BI5 . O8 1_645 2.442(7) yes BI5 . O13 1_655 2.355(6) yes BI5 . O18 1_645 2.255(7) yes BI5 . O24 . 2.371(6) yes BI6 . V2 . 3.212(2) yes BI6 . O4 1_645 2.513(7) yes BI6 . O23 1_645 2.407(6) yes BI6 . O26 1_645 2.399(7) yes BI6 . O37 1_645 2.562(7) yes BI6 . O38 2_756 2.408(6) yes BI6 . O42 1_645 2.371(7) yes BI7 . O19 1_645 2.490(7) yes BI7 . O20 1_645 2.358(7) yes BI7 . O21 1_645 2.457(7) yes BI7 . O29 2_755 2.531(7) yes BI7 . O32 1_645 2.313(6) yes BI7 . O36 1_645 2.357(6) yes BI8 . O9 1_655 2.426(7) yes BI8 . O18 1_645 2.365(6) yes BI8 . O24 . 2.347(7) yes BI8 . O31 . 2.471(6) yes BI8 . O39 1_655 2.405(7) yes BI8 . O40 1_545 2.312(7) yes BI9 . O2 2_656 2.347(6) yes BI9 . O11 2_756 2.420(6) yes BI9 . O17 1_645 2.518(7) yes BI9 . O17 2_656 2.329(7) yes BI9 . O31 2_756 2.546(7) yes BI9 . O37 2_656 2.413(7) yes BI9 . O38 2_756 2.554(6) yes BI10 . O6 1_645 2.464(7) yes BI10 . O8 1_745 2.398(7) yes BI10 . O10 1_645 2.403(7) yes BI10 . O14 1_645 2.322(6) yes BI10 . O30 1_655 2.368(6) yes BI10 . O33 1_645 2.591(7) yes BI10 . O35 2_755 2.455(7) yes BI11 . V5 1_645 3.186(2) yes BI11 . O7 1_645 2.347(6) yes BI11 . O16 2_755 2.322(6) yes BI11 . O20 1_645 2.479(6) yes BI11 . O27 1_645 2.576(6) yes BI11 . O30 1_645 2.459(7) yes BI11 . O32 1_645 2.340(7) yes BI11 . O34 1_645 2.504(6) yes BI12 . V4 1_655 3.214(2) yes BI12 . O1 1_745 2.541(6) yes BI12 . O8 1_745 2.485(6) yes BI12 . O14 1_645 2.335(7) yes BI12 . O15 1_745 2.373(7) yes BI12 . O16 1_745 2.481(6) yes BI12 . O34 2_855 2.325(6) yes BI12 . O36 1_745 2.492(7) yes V1 . O4 1_645 1.811(6) yes V1 . O17 1_645 1.698(7) yes V1 . O18 1_645 1.681(7) yes V1 . O39 2_656 1.698(7) yes V2 . O11 2_756 1.858(6) yes V2 . O37 1_645 1.683(7) yes V2 . O40 2_756 1.710(7) yes V2 . O42 2_756 1.677(7) yes V3 . O23 . 1.712(7) yes V3 . O25 . 1.731(7) yes V3 . O31 . 1.768(6) yes V3 . O38 . 1.683(7) yes V4 . O1 1_645 1.737(6) yes V4 . O2 1_645 1.736(6) yes V4 . O26 1_645 1.711(7) yes V4 . O36 1_645 1.679(7) yes V5 . O3 1_545 1.739(7) yes V5 . O24 . 1.710(7) yes V5 . O27 . 1.722(6) yes V5 . O30 . 1.675(6) yes V6 . O6 1_645 1.703(7) yes V6 . O11 1_645 1.802(7) yes V6 . O22 1_645 1.678(6) yes V6 . O28 1_645 1.726(6) yes V7 . O5 1_655 1.700(7) yes V7 . O9 1_655 1.725(6) yes V7 . O13 1_655 1.749(6) yes V7 . O19 1_655 1.730(6) yes V8 . O16 1_645 1.720(7) yes V8 . O20 1_645 1.748(7) yes V8 . O29 1_645 1.773(7) yes V8 . O33 1_645 1.694(7) yes V9 . O8 1_645 1.747(6) yes V9 . O12 1_655 1.704(7) yes V9 . O34 . 1.719(7) yes V9 . O35 1_655 1.762(6) yes V10 . V10 2_945 2.879(3) yes V10 . O7 1_645 1.661(6) yes V10 . O14 1_645 1.677(7) yes V10 . O21 1_745 1.897(7) yes V10 . O21 2_755 1.859(7) yes V10 . O29 1_645 2.140(7) yes V11 . V11 2_855 2.883(3) yes V11 . O10 1_645 1.880(7) yes V11 . O10 2_765 1.861(6) yes V11 . O15 1_645 1.657(6) yes V11 . O32 1_655 1.685(7) yes V11 . O35 1_655 2.139(7) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 1_655 BI1 . O9 1_655 78.5(2) yes O2 1_655 BI1 . O28 . 76.8(2) yes O9 1_655 BI1 . O28 . 145.8(2) yes O2 1_655 BI1 . O31 . 82.2(2) yes O9 1_655 BI1 . O31 . 71.9(2) yes O28 . BI1 . O31 . 81.6(2) yes O3 1_645 BI2 . O4 1_645 82.6(2) yes O3 1_645 BI2 . O13 1_655 81.6(2) yes O4 1_645 BI2 . O13 1_655 84.6(2) yes O3 1_645 BI2 . O22 1_645 77.5(2) yes O4 1_645 BI2 . O22 1_645 76.2(2) yes O13 1_655 BI2 . O22 1_645 153.1(2) yes O19 1_645 BI3 . O20 1_645 77.1(2) yes O19 1_645 BI3 . O23 1_645 97.4(2) yes O20 1_645 BI3 . O23 1_645 168.3(2) yes O19 1_645 BI3 . O26 1_645 82.7(2) yes O20 1_645 BI3 . O26 1_645 113.1(2) yes O23 1_645 BI3 . O26 1_645 75.8(2) yes O19 1_645 BI3 . O27 1_645 82.4(2) yes O20 1_645 BI3 . O27 1_645 77.6(2) yes O23 1_645 BI3 . O27 1_645 91.6(2) yes O26 1_645 BI3 . O27 1_645 159.1(2) yes O19 1_645 BI3 . O28 1_645 158.1(2) yes O20 1_645 BI3 . O28 1_645 102.9(2) yes O23 1_645 BI3 . O28 1_645 78.4(2) yes O26 1_645 BI3 . O28 1_645 116.3(2) yes O27 1_645 BI3 . O28 1_645 76.3(2) yes O3 1_645 BI4 . O4 1_645 77.8(2) yes O3 1_645 BI4 . O5 1_655 78.6(2) yes O4 1_645 BI4 . O5 1_655 85.0(2) yes O3 1_645 BI4 . O25 1_655 103.7(2) yes O4 1_645 BI4 . O25 1_655 168.0(2) yes O5 1_655 BI4 . O25 1_655 83.7(2) yes O3 1_645 BI4 . O25 2_756 176.2(2) yes O4 1_645 BI4 . O25 2_756 98.7(2) yes O5 1_655 BI4 . O25 2_756 102.7(2) yes O25 1_655 BI4 . O25 2_756 80.1(2) yes O3 1_645 BI4 . O40 1_645 88.5(2) yes O4 1_645 BI4 . O40 1_645 121.5(2) yes O5 1_655 BI4 . O40 1_645 147.5(2) yes O25 1_655 BI4 . O40 1_645 70.5(2) yes O25 2_756 BI4 . O40 1_645 92.2(2) yes V9 . BI5 . O1 1_645 103.2(2) yes V9 . BI5 . O6 1_545 102.5(2) yes O1 1_645 BI5 . O6 1_545 81.2(2) yes V9 . BI5 . O8 1_645 32.2(2) yes O1 1_645 BI5 . O8 1_645 80.0(2) yes O6 1_545 BI5 . O8 1_645 77.0(2) yes V9 . BI5 . O13 1_655 90.6(2) yes O1 1_645 BI5 . O13 1_655 78.9(2) yes O6 1_545 BI5 . O13 1_655 158.2(2) yes O8 1_645 BI5 . O13 1_655 107.9(2) yes V9 . BI5 . O18 1_645 163.8(2) yes O1 1_645 BI5 . O18 1_645 85.9(2) yes O6 1_545 BI5 . O18 1_645 92.1(2) yes O8 1_645 BI5 . O18 1_645 163.3(2) yes O13 1_655 BI5 . O18 1_645 77.8(2) yes V9 . BI5 . O24 . 99.0(2) yes O1 1_645 BI5 . O24 . 154.3(2) yes O6 1_545 BI5 . O24 . 81.4(2) yes O8 1_645 BI5 . O24 . 114.1(2) yes O13 1_655 BI5 . O24 . 113.9(2) yes O18 1_645 BI5 . O24 . 76.0(2) yes V2 . BI6 . O4 1_645 133.1(2) yes V2 . BI6 . O23 1_645 86.6(2) yes O4 1_645 BI6 . O23 1_645 138.9(2) yes V2 . BI6 . O26 1_645 119.9(2) yes O4 1_645 BI6 . O26 1_645 75.6(2) yes O23 1_645 BI6 . O26 1_645 74.1(2) yes V2 . BI6 . O37 1_645 31.4(2) yes O4 1_645 BI6 . O37 1_645 118.9(2) yes O23 1_645 BI6 . O37 1_645 88.6(2) yes O26 1_645 BI6 . O37 1_645 90.7(2) yes V2 . BI6 . O38 2_756 67.4(2) yes O4 1_645 BI6 . O38 2_756 72.7(2) yes O23 1_645 BI6 . O38 2_756 146.5(2) yes O26 1_645 BI6 . O38 2_756 136.7(2) yes O37 1_645 BI6 . O38 2_756 79.9(2) yes V2 . BI6 . O42 1_645 100.5(2) yes O4 1_645 BI6 . O42 1_645 84.8(2) yes O23 1_645 BI6 . O42 1_645 100.0(2) yes O26 1_645 BI6 . O42 1_645 138.3(2) yes O37 1_645 BI6 . O42 1_645 130.9(2) yes O38 2_756 BI6 . O42 1_645 66.5(2) yes O19 1_645 BI7 . O20 1_645 76.5(2) yes O19 1_645 BI7 . O21 1_645 135.0(2) yes O20 1_645 BI7 . O21 1_645 116.9(2) yes O19 1_645 BI7 . O29 2_755 159.3(2) yes O20 1_645 BI7 . O29 2_755 85.3(2) yes O21 1_645 BI7 . O29 2_755 62.7(2) yes O19 1_645 BI7 . O32 1_645 83.4(2) yes O20 1_645 BI7 . O32 1_645 76.1(2) yes O21 1_645 BI7 . O32 1_645 140.3(2) yes O29 2_755 BI7 . O32 1_645 82.7(2) yes O19 1_645 BI7 . O36 1_645 71.1(2) yes O20 1_645 BI7 . O36 1_645 80.9(2) yes O21 1_645 BI7 . O36 1_645 69.5(2) yes O29 2_755 BI7 . O36 1_645 116.1(2) yes O32 1_645 BI7 . O36 1_645 148.9(2) yes O9 1_655 BI8 . O18 1_645 81.2(2) yes O9 1_655 BI8 . O24 . 70.8(2) yes O18 1_645 BI8 . O24 . 74.4(2) yes O9 1_655 BI8 . O31 . 66.4(2) yes O18 1_645 BI8 . O31 . 138.9(2) yes O24 . BI8 . O31 . 71.6(2) yes O9 1_655 BI8 . O39 1_655 99.7(3) yes O18 1_645 BI8 . O39 1_655 134.9(2) yes O24 . BI8 . O39 1_655 148.9(2) yes O31 . BI8 . O39 1_655 77.4(2) yes O9 1_655 BI8 . O40 1_545 150.5(3) yes O18 1_645 BI8 . O40 1_545 79.7(2) yes O24 . BI8 . O40 1_545 82.5(2) yes O31 . BI8 . O40 1_545 117.2(2) yes O39 1_655 BI8 . O40 1_545 109.7(3) yes O2 2_656 BI9 . O11 2_756 74.6(2) yes O2 2_656 BI9 . O17 1_645 173.3(2) yes O11 2_756 BI9 . O17 1_645 106.0(2) yes O2 2_656 BI9 . O17 2_656 91.4(2) yes O11 2_756 BI9 . O17 2_656 73.6(2) yes O17 1_645 BI9 . O17 2_656 82.5(2) yes O2 2_656 BI9 . O31 2_756 73.0(2) yes O11 2_756 BI9 . O31 2_756 88.8(2) yes O17 1_645 BI9 . O31 2_756 113.6(2) yes O17 2_656 BI9 . O31 2_756 159.2(2) yes O2 2_656 BI9 . O37 2_656 101.2(2) yes O11 2_756 BI9 . O37 2_656 142.7(2) yes O17 1_645 BI9 . O37 2_656 74.2(2) yes O17 2_656 BI9 . O37 2_656 69.4(2) yes O31 2_756 BI9 . O37 2_656 126.2(2) yes O2 2_656 BI9 . O38 2_756 122.3(2) yes O11 2_756 BI9 . O38 2_756 71.2(2) yes O17 1_645 BI9 . O38 2_756 63.7(2) yes O17 2_656 BI9 . O38 2_756 120.4(2) yes O31 2_756 BI9 . O38 2_756 61.3(2) yes O37 2_656 BI9 . O38 2_756 133.6(2) yes O6 1_645 BI10 . O8 1_745 77.1(2) yes O6 1_645 BI10 . O10 1_645 134.0(2) yes O8 1_745 BI10 . O10 1_645 117.8(2) yes O6 1_645 BI10 . O14 1_645 81.5(2) yes O8 1_745 BI10 . O14 1_645 75.0(2) yes O10 1_645 BI10 . O14 1_645 142.8(2) yes O6 1_645 BI10 . O30 1_655 71.8(2) yes O8 1_745 BI10 . O30 1_655 78.6(2) yes O10 1_645 BI10 . O30 1_655 69.7(2) yes O14 1_645 BI10 . O30 1_655 145.8(2) yes O6 1_645 BI10 . O33 1_645 82.9(2) yes O8 1_745 BI10 . O33 1_645 158.7(2) yes O10 1_645 BI10 . O33 1_645 81.7(2) yes O14 1_645 BI10 . O33 1_645 94.8(2) yes O30 1_655 BI10 . O33 1_645 102.5(2) yes O6 1_645 BI10 . O35 2_755 158.9(2) yes O8 1_745 BI10 . O35 2_755 84.8(2) yes O10 1_645 BI10 . O35 2_755 64.7(2) yes O14 1_645 BI10 . O35 2_755 83.4(2) yes O30 1_655 BI10 . O35 2_755 115.4(2) yes O33 1_645 BI10 . O35 2_755 113.0(2) yes V5 1_645 BI11 . O7 1_645 91.5(2) yes V5 1_645 BI11 . O16 2_755 166.6(2) yes O7 1_645 BI11 . O16 2_755 101.5(2) yes V5 1_645 BI11 . O20 1_645 101.9(1) yes O7 1_645 BI11 . O20 1_645 80.5(2) yes O16 2_755 BI11 . O20 1_645 83.5(2) yes V5 1_645 BI11 . O27 1_645 32.6(1) yes O7 1_645 BI11 . O27 1_645 71.7(2) yes O16 2_755 BI11 . O27 1_645 156.5(2) yes O20 1_645 BI11 . O27 1_645 73.3(2) yes V5 1_645 BI11 . O30 1_645 31.3(1) yes O7 1_645 BI11 . O30 1_645 106.4(2) yes O16 2_755 BI11 . O30 1_645 138.5(2) yes O20 1_645 BI11 . O30 1_645 130.7(2) yes O27 1_645 BI11 . O30 1_645 63.7(2) yes V5 1_645 BI11 . O32 1_645 83.5(2) yes O7 1_645 BI11 . O32 1_645 151.6(2) yes O16 2_755 BI11 . O32 1_645 86.4(2) yes O20 1_645 BI11 . O32 1_645 73.3(2) yes O27 1_645 BI11 . O32 1_645 90.2(2) yes V5 1_645 BI11 . O34 1_645 99.7(2) yes O7 1_645 BI11 . O34 1_645 75.3(2) yes O16 2_755 BI11 . O34 1_645 80.9(2) yes O20 1_645 BI11 . O34 1_645 147.8(2) yes O27 1_645 BI11 . O34 1_645 117.5(2) yes O30 1_645 BI11 . O32 1_645 83.5(2) yes O30 1_645 BI11 . O34 1_645 77.3(2) yes O32 1_645 BI11 . O34 1_645 133.1(2) yes V4 1_655 BI12 . O1 1_745 32.5(1) yes V4 1_655 BI12 . O8 1_745 103.0(2) yes O1 1_745 BI12 . O8 1_745 74.6(2) yes V4 1_655 BI12 . O14 1_645 84.3(2) yes O1 1_745 BI12 . O14 1_645 91.1(2) yes O8 1_745 BI12 . O14 1_645 73.1(2) yes V4 1_655 BI12 . O15 1_745 92.5(2) yes O1 1_745 BI12 . O15 1_745 71.8(2) yes O8 1_745 BI12 . O15 1_745 79.1(2) yes O14 1_645 BI12 . O15 1_745 150.4(2) yes V4 1_655 BI12 . O16 1_745 101.4(2) yes O1 1_745 BI12 . O16 1_745 118.3(2) yes O8 1_745 BI12 . O16 1_745 145.5(2) yes O14 1_645 BI12 . O16 1_745 133.7(2) yes O15 1_745 BI12 . O16 1_745 75.8(2) yes V4 1_655 BI12 . O34 2_855 167.0(2) yes O1 1_745 BI12 . O34 2_855 154.7(2) yes O8 1_745 BI12 . O34 2_855 80.3(2) yes O14 1_645 BI12 . O34 2_855 84.7(2) yes O15 1_745 BI12 . O34 2_855 100.4(2) yes V4 1_655 BI12 . O36 1_745 31.1(1) yes O1 1_745 BI12 . O36 1_745 63.5(2) yes O8 1_745 BI12 . O36 1_745 131.1(2) yes O14 1_645 BI12 . O36 1_745 83.3(2) yes O15 1_745 BI12 . O36 1_745 108.6(2) yes O16 1_745 BI12 . O34 2_855 81.3(2) yes O16 1_745 BI12 . O36 1_745 79.9(2) yes O34 2_855 BI12 . O36 1_745 140.1(2) yes O4 1_645 V1 . O17 1_645 107.4(3) yes O4 1_645 V1 . O18 1_645 108.8(3) yes O17 1_645 V1 . O18 1_645 109.4(3) yes O4 1_645 V1 . O39 2_656 120.3(3) yes O17 1_645 V1 . O39 2_656 108.3(4) yes O18 1_645 V1 . O39 2_656 102.2(3) yes BI6 . V2 . O11 2_756 107.9(2) yes BI6 . V2 . O37 1_645 52.5(2) yes O11 2_756 V2 . O37 1_645 111.7(3) yes BI6 . V2 . O40 2_756 139.3(2) yes O11 2_756 V2 . O40 2_756 112.3(3) yes O37 1_645 V2 . O40 2_756 114.3(4) yes BI6 . V2 . O42 2_756 54.6(2) yes O11 2_756 V2 . O42 2_756 106.9(3) yes O37 1_645 V2 . O42 2_756 104.2(3) yes O40 2_756 V2 . O42 2_756 106.7(3) yes O23 . V3 . O25 . 113.6(4) yes O23 . V3 . O31 . 111.5(3) yes O25 . V3 . O31 . 106.3(3) yes O23 . V3 . O38 . 112.6(3) yes O25 . V3 . O38 . 113.8(4) yes O31 . V3 . O38 . 97.8(3) yes BI12 1_455 V4 . O1 1_645 51.9(2) yes BI12 1_455 V4 . O2 1_645 125.7(2) yes O1 1_645 V4 . O2 1_645 117.3(3) yes BI12 1_455 V4 . O26 1_645 122.6(2) yes O1 1_645 V4 . O26 1_645 104.0(3) yes O2 1_645 V4 . O26 1_645 111.6(3) yes BI12 1_455 V4 . O36 1_645 50.0(2) yes O1 1_645 V4 . O36 1_645 101.6(3) yes O2 1_645 V4 . O36 1_645 111.0(3) yes O26 1_645 V4 . O36 1_645 110.7(3) yes BI11 1_465 V5 . O3 1_545 124.8(2) yes BI11 1_465 V5 . O24 . 122.0(2) yes O3 1_545 V5 . O24 . 113.1(3) yes BI11 1_465 V5 . O27 . 53.8(2) yes O3 1_545 V5 . O27 . 116.1(3) yes O24 . V5 . O27 . 103.7(3) yes BI11 1_465 V5 . O30 . 49.7(2) yes O3 1_545 V5 . O30 . 111.5(3) yes O24 . V5 . O30 . 108.6(3) yes O27 . V5 . O30 . 103.1(3) yes O6 1_645 V6 . O11 1_645 113.3(3) yes O6 1_645 V6 . O22 1_645 110.1(3) yes O11 1_645 V6 . O22 1_645 104.5(3) yes O6 1_645 V6 . O28 1_645 110.5(3) yes O11 1_645 V6 . O28 1_645 112.5(3) yes O22 1_645 V6 . O28 1_645 105.5(3) yes O5 1_655 V7 . O9 1_655 107.3(3) yes O5 1_655 V7 . O13 1_655 111.3(3) yes O9 1_655 V7 . O13 1_655 106.1(3) yes O5 1_655 V7 . O19 1_655 113.7(3) yes O9 1_655 V7 . O19 1_655 109.9(3) yes O13 1_655 V7 . O19 1_655 108.3(3) yes O16 1_645 V8 . O20 1_645 110.0(3) yes O16 1_645 V8 . O29 1_645 114.8(3) yes O20 1_645 V8 . O29 1_645 108.8(3) yes O16 1_645 V8 . O33 1_645 109.7(3) yes O20 1_645 V8 . O33 1_645 105.9(3) yes O29 1_645 V8 . O33 1_645 107.4(4) yes BI5 . V9 . O8 1_645 48.2(2) yes BI5 . V9 . O12 1_655 57.1(2) yes O8 1_645 V9 . O12 1_655 105.2(3) yes BI5 . V9 . O34 . 126.0(2) yes O8 1_645 V9 . O34 . 110.4(3) yes O12 1_655 V9 . O34 . 110.4(3) yes BI5 . V9 . O35 1_655 118.5(2) yes O8 1_645 V9 . O35 1_655 108.1(3) yes O12 1_655 V9 . O35 1_655 106.8(3) yes O34 . V9 . O35 1_655 115.4(3) yes V10 2_945 V10 . O7 1_645 118.5(2) yes V10 2_945 V10 . O14 1_645 118.0(2) yes O7 1_645 V10 . O14 1_645 110.0(3) yes V10 2_945 V10 . O21 1_745 39.5(2) yes O7 1_645 V10 . O21 1_745 102.4(3) yes O14 1_645 V10 . O21 1_745 96.0(3) yes V10 2_945 V10 . O21 2_755 40.4(2) yes O7 1_645 V10 . O21 2_755 121.4(3) yes O14 1_645 V10 . O21 2_755 128.3(3) yes O21 1_745 V10 . O21 2_755 79.9(3) yes V10 2_945 V10 . O29 1_645 120.7(2) yes O7 1_645 V10 . O29 1_645 93.9(3) yes O14 1_645 V10 . O29 1_645 90.3(3) yes O21 1_745 V10 . O29 1_645 159.3(3) yes O21 2_755 V10 . O29 1_645 80.6(3) yes V11 2_855 V11 . O10 1_645 39.4(2) yes V11 2_855 V11 . O10 2_765 39.8(2) yes O10 1_645 V11 . O10 2_765 79.2(3) yes V11 2_855 V11 . O15 1_645 119.0(2) yes O10 1_645 V11 . O15 1_645 102.7(3) yes O10 2_765 V11 . O15 1_645 121.9(3) yes V11 2_855 V11 . O32 1_655 117.8(2) yes O10 1_645 V11 . O32 1_655 96.2(3) yes O10 2_765 V11 . O32 1_655 127.7(3) yes O15 1_645 V11 . O32 1_655 110.0(3) yes V11 2_855 V11 . O35 1_655 120.2(2) yes O10 1_645 V11 . O35 1_655 158.6(3) yes O10 2_765 V11 . O35 1_655 80.7(3) yes O15 1_645 V11 . O35 1_655 94.2(3) yes O32 1_655 V11 . O35 1_655 90.1(3) yes BI5 1_465 O1 . BI12 1_365 103.7(2) yes BI5 1_465 O1 . V4 1_465 148.7(3) yes BI12 1_365 O1 . V4 1_465 95.6(3) yes BI1 1_455 O2 . BI9 2_656 104.0(3) yes BI1 1_455 O2 . V4 1_465 123.0(3) yes BI9 2_656 O2 . V4 1_465 130.4(3) yes BI2 1_465 O3 . BI4 1_465 101.4(2) yes BI2 1_465 O3 . V5 1_565 131.0(4) yes BI4 1_465 O3 . V5 1_565 127.0(4) yes BI2 1_465 O4 . BI4 1_465 98.2(2) yes BI2 1_465 O4 . BI6 1_465 102.9(2) yes BI4 1_465 O4 . BI6 1_465 108.9(2) yes BI2 1_465 O4 . V1 1_465 127.7(3) yes BI4 1_465 O4 . V1 1_465 116.7(3) yes BI6 1_465 O4 . V1 1_465 101.0(3) yes BI4 1_455 O5 . V7 1_455 131.6(4) yes BI5 1_565 O6 . BI10 1_465 99.9(2) yes BI5 1_565 O6 . V6 1_465 135.2(4) yes BI10 1_465 O6 . V6 1_465 124.3(4) yes BI11 1_465 O7 . V10 1_465 126.4(4) yes BI5 1_465 O8 . BI10 1_365 101.3(2) yes BI5 1_465 O8 . BI12 1_365 101.1(2) yes BI10 1_365 O8 . BI12 1_365 102.3(2) yes BI5 1_465 O8 . V9 1_465 99.6(3) yes BI10 1_365 O8 . V9 1_465 121.4(3) yes BI12 1_365 O8 . V9 1_465 126.1(3) yes BI1 1_455 O9 . BI8 1_455 98.8(2) yes BI1 1_455 O9 . V7 1_455 131.2(4) yes BI8 1_455 O9 . V7 1_455 126.8(3) yes BI10 1_465 O10 . V11 1_465 141.6(3) yes BI10 1_465 O10 . V11 2_765 111.5(3) yes V11 1_465 O10 . V11 2_765 100.8(3) yes BI9 2_756 O11 . V2 2_756 111.1(3) yes BI9 2_756 O11 . V6 1_465 125.0(3) yes V2 2_756 O11 . V6 1_465 121.1(3) yes BI2 1_455 O13 . BI5 1_455 107.9(3) yes BI2 1_455 O13 . V7 1_455 130.3(3) yes BI5 1_455 O13 . V7 1_455 114.0(3) yes BI10 1_465 O14 . BI12 1_465 109.5(3) yes BI10 1_465 O14 . V10 1_465 124.9(3) yes BI12 1_465 O14 . V10 1_465 117.0(3) yes BI12 1_365 O15 . V11 1_465 127.8(4) yes BI11 2_755 O16 . BI12 1_365 99.3(2) yes BI11 2_755 O16 . V8 1_465 135.6(3) yes BI12 1_365 O16 . V8 1_465 124.7(3) yes BI9 1_465 O17 . BI9 2_656 97.5(2) yes BI9 1_465 O17 . V1 1_465 104.1(3) yes BI9 2_656 O17 . V1 1_465 153.6(4) yes BI5 1_465 O18 . BI8 1_465 103.0(3) yes BI5 1_465 O18 . V1 1_465 141.9(3) yes BI8 1_465 O18 . V1 1_465 108.8(3) yes BI3 1_465 O19 . BI7 1_465 101.9(2) yes BI3 1_465 O19 . V7 1_455 134.8(4) yes BI7 1_465 O19 . V7 1_455 122.8(3) yes BI3 1_465 O20 . BI7 1_465 100.3(2) yes BI3 1_465 O20 . BI11 1_465 103.1(2) yes BI7 1_465 O20 . BI11 1_465 102.2(3) yes BI3 1_465 O20 . V8 1_465 102.6(3) yes BI7 1_465 O20 . V8 1_465 121.8(3) yes BI11 1_465 O20 . V8 1_465 123.0(3) yes BI7 1_465 O21 . V10 1_365 140.6(3) yes BI7 1_465 O21 . V10 2_755 112.7(3) yes V10 1_365 O21 . V10 2_755 100.1(3) yes BI2 1_465 O22 . V6 1_465 137.0(4) yes BI3 1_465 O23 . BI6 1_465 104.3(2) yes BI3 1_465 O23 . V3 . 132.5(3) yes BI6 1_465 O23 . V3 . 118.9(3) yes BI5 . O24 . BI8 . 100.1(2) yes BI5 . O24 . V5 . 114.4(3) yes BI8 . O24 . V5 . 140.6(4) yes BI4 1_455 O25 . BI4 2_756 99.9(2) yes BI4 1_455 O25 . V3 . 135.8(4) yes BI4 2_756 O25 . V3 . 118.3(4) yes BI3 1_465 O26 . BI6 1_465 101.1(2) yes BI3 1_465 O26 . V4 1_465 113.4(3) yes BI6 1_465 O26 . V4 1_465 141.2(3) yes BI3 1_465 O27 . BI11 1_465 105.7(2) yes BI3 1_465 O27 . V5 . 148.1(3) yes BI11 1_465 O27 . V5 . 93.5(3) yes BI1 . O28 . BI3 1_465 110.0(3) yes BI1 . O28 . V6 1_465 133.9(4) yes BI3 1_465 O28 . V6 1_465 110.0(3) yes BI7 2_755 O29 . V8 1_465 127.8(4) yes BI7 2_755 O29 . V10 1_465 100.8(3) yes V8 1_465 O29 . V10 1_465 128.9(4) yes BI10 1_455 O30 . BI11 1_465 119.1(3) yes BI10 1_455 O30 . V5 . 141.4(4) yes BI11 1_465 O30 . V5 . 99.0(3) yes BI1 . O31 . BI8 . 103.6(2) yes BI1 . O31 . BI9 2_756 100.3(2) yes BI8 . O31 . BI9 2_756 105.2(2) yes BI1 . O31 . V3 . 139.3(4) yes BI8 . O31 . V3 . 105.3(3) yes BI9 2_756 O31 . V3 . 99.1(3) yes BI7 1_465 O32 . BI11 1_465 108.0(3) yes BI7 1_465 O32 . V11 1_455 125.5(4) yes BI11 1_465 O32 . V11 1_455 117.8(3) yes BI10 1_465 O33 . V8 1_465 103.1(3) yes BI11 1_465 O34 . BI12 2_855 98.5(2) yes BI11 1_465 O34 . V9 . 124.9(3) yes BI12 2_855 O34 . V9 . 136.2(3) yes BI10 2_755 O35 . V9 1_455 127.4(3) yes BI10 2_755 O35 . V11 1_455 100.5(2) yes V9 1_455 O35 . V11 1_455 129.0(3) yes BI7 1_465 O36 . BI12 1_365 116.7(3) yes BI7 1_465 O36 . V4 1_465 144.4(4) yes BI12 1_365 O36 . V4 1_465 98.9(3) yes BI6 1_465 O37 . BI9 2_656 113.2(3) yes BI6 1_465 O37 . V2 1_465 96.1(3) yes BI9 2_656 O37 . V2 1_465 140.5(4) yes BI6 2_756 O38 . BI9 2_756 120.3(3) yes BI6 2_756 O38 . V3 . 138.4(4) yes BI9 2_756 O38 . V3 . 101.2(3) yes BI8 1_455 O39 . V1 2_656 162.1(4) yes BI4 1_465 O40 . BI8 1_565 116.9(3) yes BI4 1_465 O40 . V2 2_756 107.6(3) yes BI8 1_565 O40 . V2 2_756 135.2(4) yes BI6 1_465 O42 . V2 2_756 139.8(4) yes