# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1667 data_Cs-2D _audit_creation_method 'SHELXL-97 and manual editing of form.cif' _publ_contact_author_name 'Abdessadek Lachgar' _publ_contact_author_address ; Department of Chemistry, Wake Forest University, Winston-Salem, NC 27109 ; _publ_contact_author_email 'lachgar@wfu.edu' _publ_contact_author_fax '(336) 758-4656' _publ_contact_author_phone '(336) 758-4676' _publ_requested_journal ; Chemical Communications ; _publ_section_title ; A Layered Niobium Cluster Oxochloride with a Novel Framework Topology: Cs2Ti3(Nb6Cl12.5O4)2Cl2 ; loop_ _publ_author_name _publ_author_address 'Ekaterina V. Anokhina' ; Department of Chemistry, Wake Forest University, Winston-Salem, NC 27109 ; 'Cynthia S. Day' ; Department of Chemistry, Wake Forest University, Winston-Salem, NC 27109 ; 'Abdessadek Lachgar' ; Department of Chemistry, Wake Forest University, Winston-Salem, NC 27109 ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cl26.51 Cs1.78 Nb12 O8.14 Ti3' _chemical_formula_weight 2565.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nb' 'Nb' -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 17.5459(17) _cell_length_b 29.323(3) _cell_length_c 9.1556(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4710.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 50 _cell_measurement_theta_min 5.23 _cell_measurement_theta_max 14.97 _exptl_crystal_description 'elongated parallelepiped' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.618 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4688 _exptl_absorpt_coefficient_mu 6.166 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.4447 _exptl_absorpt_correction_T_max 0.5601 _exptl_absorpt_process_details ? _exptl_special_details ; A black elongated parallelepiped-shaped crystal was selected for X-ray diffraction analysis and mounted in a glass capillary under inert atmosphere. The intensity data were collected at room temperature on a Bruker P4 diffractometer using MoK-alpha radiation. The unit cell parameters were refined based on 50 centered reflections to give an orthorhombic unit cell with a = 17.546(2), b = 29.323(3), c = 9.1556(7) . The unit cell dimensions and the mmm Laue symmetry were confirmed by axial photographs. The intensity data were corrected for Lorentz and polarization effects, and analytical absorption correction based on face indexing was applied. ; _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 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7411 _diffrn_reflns_av_R_equivalents 0.0512 _diffrn_reflns_av_sigmaI/netI 0.0778 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 28.40 _reflns_number_total 6011 _reflns_number_gt 3979 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Atoms for Windows' _computing_publication_material 'Bruker SHELXTL' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 0.00 1.00 0.2500 0.00 0.00 -1.00 0.2500 0.00 1.00 0.00 0.0625 0.00 -1.00 0.00 0.0625 1.00 0.00 0.00 0.0500 -1.00 0.00 0.00 0.0500 _refine_special_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^)+(0.0504P)^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 mixed _refine_ls_extinction_method none _refine_ls_number_reflns 6011 _refine_ls_number_parameters 265 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1011 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.1173 _refine_ls_wR_factor_gt 0.1059 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _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 Cs1 Cs 0.68652(12) 0.2576(3) 0.48718(17) 0.0583(17) Uani 0.50 1 d P . . Cs2A Cs 0.5360(4) 0.2500 -0.0132(6) 0.076(3) Uani 0.409(17) 2 d SP . . Cs2B Cs 0.5159(6) 0.2920(10) -0.0336(7) 0.129(11) Uani 0.188(9) 1 d P . . Nb1 Nb 0.22059(5) 0.42908(3) 0.59496(8) 0.01097(16) Uani 1 1 d . . . Nb2 Nb 0.15567(5) 0.54218(3) 0.90457(9) 0.01192(16) Uani 1 1 d . . . Nb3 Nb 0.27810(5) 0.33204(3) 0.56917(9) 0.01202(16) Uani 1 1 d . . . Nb4 Nb 0.36774(5) 0.41019(3) 0.69019(9) 0.01163(16) Uani 1 1 d . . . Nb5 Nb 0.25153(5) 0.38791(3) 0.30376(9) 0.01376(17) Uani 1 1 d . . . Nb6 Nb 0.40609(5) 0.36319(3) 0.41502(9) 0.01325(17) Uani 1 1 d . . . Ti1 Ti 0.21955(11) 0.55032(5) 0.49907(17) 0.0125(3) Uani 1 1 d . . . Ti2A Ti 0.4308(3) 0.2500 0.4112(6) 0.0080(10) Uani 0.650(12) 2 d SP . . Ti2B Ti 0.4448(7) 0.2500 0.4708(18) 0.019(3) Uani 0.350(12) 2 d SP . . Cl1 Cl 0.15931(13) 0.35780(8) 0.6889(2) 0.0168(4) Uani 1 1 d . . . Cl2 Cl 0.11673(14) 0.46975(8) 0.7525(3) 0.0201(5) Uani 1 1 d . . . Cl3 Cl 0.13085(14) 0.42147(9) 0.3871(3) 0.0204(5) Uani 1 1 d . . . Cl4 Cl 0.03364(13) 0.57025(8) 0.8034(3) 0.0188(5) Uani 1 1 d . . . Cl5 Cl 0.41863(14) 0.48449(8) 0.6174(3) 0.0184(5) Uani 1 1 d . . . Cl6 Cl 0.19787(15) 0.31129(8) 0.3562(3) 0.0210(5) Uani 1 1 d . . . Cl7 Cl 0.18771(16) 0.39032(9) 0.0470(3) 0.0240(5) Uani 1 1 d . . . Cl8 Cl 0.2370(2) 0.2500 0.6567(4) 0.0223(7) Uani 1 2 d S . . Cl9 Cl 0.33912(15) 0.33625(8) 0.8087(2) 0.0194(5) Uani 1 1 d . . . Cl10 Cl 0.00928(14) 0.62475(8) 1.1252(3) 0.0191(5) Uani 1 1 d . . . Cl11 Cl 0.41342(14) 0.43663(9) 0.9477(2) 0.0207(5) Uani 1 1 d . . . Cl12 Cl 0.14729(16) 0.65095(11) 0.6720(3) 0.0307(6) Uani 1 1 d . . . Cl13 Cl 0.51801(15) 0.31103(9) 0.3262(3) 0.0263(5) Uani 1 1 d . . . Cl14 Cl 0.3714(4) 0.2500 0.1783(7) 0.0298(17) Uani 0.650(12) 2 d SP . . Cl15 Cl 0.5019(4) 0.2500 0.6396(8) 0.030 Uiso 0.650(12) 2 d SP . . O15 O 0.5019(4) 0.2500 0.6396(8) 0.030 Uiso 0.139(19) 2 d SP . . Cl16 Cl 0.5164(13) 0.2500 0.690(3) 0.030 Uiso 0.213(10) 2 d SP . . O1 O 0.2536(4) 0.4897(2) 0.5000(7) 0.0158(13) Uani 1 1 d . . . O2 O 0.2752(4) 0.4372(2) 0.7805(6) 0.0127(13) Uani 1 1 d . . . O3 O 0.2089(4) 0.5543(2) 0.7201(7) 0.0202(15) Uani 1 1 d . . . O4 O 0.3696(4) 0.3017(2) 0.4849(7) 0.0193(15) 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 Cs1 0.0626(10) 0.087(5) 0.0259(7) 0.0157(15) -0.0049(7) -0.0018(14) Cs2A 0.050(3) 0.155(9) 0.0217(19) 0.000 -0.0021(17) 0.000 Cs2B 0.047(5) 0.32(3) 0.022(3) -0.007(7) -0.002(3) -0.051(10) Nb1 0.0133(4) 0.0126(3) 0.0069(3) -0.0002(3) 0.0006(3) 0.0004(3) Nb2 0.0139(4) 0.0143(4) 0.0076(3) -0.0004(3) 0.0001(3) -0.0011(3) Nb3 0.0149(4) 0.0114(3) 0.0097(3) -0.0013(3) 0.0010(3) -0.0003(3) Nb4 0.0145(4) 0.0135(3) 0.0069(3) -0.0012(3) -0.0004(3) -0.0001(3) Nb5 0.0162(4) 0.0176(4) 0.0076(3) -0.0002(3) -0.0009(3) -0.0023(3) Nb6 0.0140(4) 0.0149(4) 0.0108(3) -0.0019(3) 0.0013(3) -0.0001(3) Ti1 0.0180(8) 0.0119(7) 0.0075(7) -0.0002(6) 0.0000(7) 0.0018(7) Ti2A 0.012(2) 0.0091(18) 0.002(2) 0.000 -0.0027(17) 0.000 Ti2B 0.016(5) 0.002(3) 0.040(7) 0.000 0.014(5) 0.000 Cl1 0.0183(10) 0.0164(10) 0.0158(10) -0.0007(9) 0.0074(9) -0.0020(9) Cl2 0.0174(11) 0.0190(10) 0.0239(11) -0.0058(10) 0.0023(10) -0.0010(9) Cl3 0.0157(11) 0.0324(13) 0.0133(10) -0.0026(9) -0.0017(9) 0.0021(10) Cl4 0.0162(11) 0.0211(11) 0.0192(11) -0.0011(10) -0.0049(10) -0.0005(9) Cl5 0.0226(12) 0.0186(10) 0.0141(10) 0.0000(9) -0.0040(9) -0.0056(9) Cl6 0.0259(13) 0.0186(11) 0.0187(11) -0.0018(9) -0.0056(10) -0.0044(9) Cl7 0.0261(13) 0.0342(13) 0.0118(10) 0.0003(10) -0.0049(9) -0.0091(11) Cl8 0.031(2) 0.0134(14) 0.0225(17) 0.000 0.0043(15) 0.000 Cl9 0.0280(12) 0.0181(10) 0.0120(9) 0.0008(9) -0.0019(9) -0.0018(9) Cl10 0.0171(11) 0.0238(11) 0.0166(10) 0.0022(9) 0.0020(9) 0.0040(9) Cl11 0.0206(12) 0.0316(13) 0.0101(10) -0.0038(9) -0.0023(9) 0.0018(10) Cl12 0.0239(13) 0.0532(17) 0.0149(11) 0.0114(12) -0.0016(10) 0.0018(12) Cl13 0.0205(12) 0.0260(12) 0.0324(14) -0.0037(11) 0.0074(11) 0.0006(10) Cl14 0.050(4) 0.018(3) 0.021(3) 0.000 -0.015(3) 0.000 O1 0.022(3) 0.010(3) 0.015(3) -0.003(3) 0.002(3) 0.002(3) O2 0.013(3) 0.018(3) 0.007(3) -0.004(2) 0.002(3) 0.001(3) O3 0.030(4) 0.023(4) 0.008(3) -0.002(3) 0.002(3) 0.000(3) O4 0.023(4) 0.016(3) 0.019(3) -0.006(3) 0.004(3) 0.000(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 Cs1 Cs1 0.445(16) 7_565 ? Cs1 Cl8 3.386(4) 6_657 ? Cs1 Cl16 3.52(2) . ? Cs1 Cl6 3.522(5) 6_656 ? Cs1 Cl15 3.534(7) . ? Cs1 Cl14 3.587(7) 6_656 ? Cs1 Cl13 3.656(5) . ? Cs1 Cl6 3.742(5) 4 ? Cs1 Cl13 3.868(5) 7_565 ? Cs1 Cl7 3.905(8) 6_656 ? Cs1 Cl9 3.998(5) 6_657 ? Cs1 Cs2A 5.287(5) 1_556 ? Cs1 Cs2A 5.293(7) . ? Cs1 Cs2B 5.407(10) 1_556 ? Cs2A Cs2B 1.29(3) 7_565 ? Cs2A Cs2B 1.29(3) . ? Cs2A Cl16 2.74(3) 1_554 ? Cs2A O15 3.235(9) 1_554 ? Cs2A Cl15 3.235(9) 1_554 ? Cs2A Cl14 3.378(9) . ? Cs2A Cl13 3.600(5) . ? Cs2A Cl13 3.600(5) 7_565 ? Cs2A Cl6 3.656(6) 6_656 ? Cs2A Cl6 3.656(6) 4 ? Cs2A Cl8 3.764(7) 6_656 ? Cs2A Cl1 4.155(4) 6_656 ? Cs2A Cl1 4.155(4) 4 ? Cs2A Cs1 5.287(5) 7_564 ? Cs2A Cs1 5.287(5) 1_554 ? Cs2B Cs2B 2.46(6) 7_565 ? Cs2B Cl16 2.82(3) 1_554 ? Cs2B O15 3.245(13) 1_554 ? Cs2B Cl15 3.245(13) 1_554 ? Cs2B Cl13 3.341(7) . ? Cs2B Cl14 3.422(11) . ? Cs2B Cl1 3.476(14) 6_656 ? Cs2B Cl6 3.627(9) 6_656 ? Cs2B Cl9 3.66(2) 1_554 ? Cs2B Cl12 3.813(19) 2_564 ? Cs2B Cl10 3.99(2) 2_563 ? Cs2B Cs1 5.407(10) 1_554 ? Cs2B Cs1 5.507(12) 7_564 ? Nb1 O2 1.964(6) . ? Nb1 O1 2.061(6) . ? Nb1 Cl3 2.480(2) . ? Nb1 Cl1 2.503(2) . ? Nb1 Cl2 2.612(3) . ? Nb1 Nb4 2.7809(12) . ? Nb1 Nb2 2.9090(12) 2_564 ? Nb1 Nb5 2.9767(11) . ? Nb1 Nb3 3.0283(11) . ? Nb2 O3 1.963(7) . ? Nb2 O1 2.042(7) 2_565 ? Nb2 Cl5 2.471(2) 2_565 ? Nb2 Cl4 2.474(3) . ? Nb2 Cl2 2.630(3) . ? Nb2 Nb5 2.7759(12) 2_565 ? Nb2 Nb1 2.9090(12) 2_565 ? Nb2 Nb6 2.9803(12) 2_565 ? Nb2 Nb4 2.9929(11) 2_565 ? Nb3 O4 1.990(7) . ? Nb3 Cl9 2.444(2) . ? Nb3 Cl1 2.473(2) . ? Nb3 Cl6 2.481(3) . ? Nb3 Cl8 2.6364(17) . ? Nb3 Nb6 2.8053(12) . ? Nb3 Nb5 2.9674(12) . ? Nb3 Nb4 2.9922(11) . ? Nb4 O2 1.987(6) . ? Nb4 Cl5 2.447(2) . ? Nb4 Cl10 2.462(3) 2_564 ? Nb4 Cl9 2.476(2) . ? Nb4 Cl11 2.608(2) . ? Nb4 Nb6 2.9494(11) . ? Nb4 Nb2 2.9929(11) 2_564 ? Nb5 O3 1.984(7) 2_564 ? Nb5 Cl12 2.430(3) 2_564 ? Nb5 Cl3 2.457(3) . ? Nb5 Cl6 2.483(3) . ? Nb5 Cl7 2.605(3) . ? Nb5 Nb2 2.7759(12) 2_564 ? Nb5 Nb6 2.9861(12) . ? Nb5 Ti1 3.3646(18) 2_564 ? Nb6 O4 2.017(7) . ? Nb6 Cl4 2.444(2) 2_564 ? Nb6 Cl12 2.450(3) 2_564 ? Nb6 Cl10 2.456(3) 2_564 ? Nb6 Cl13 2.619(3) . ? Nb6 Nb2 2.9803(12) 2_564 ? Nb6 Ti2A 3.3477(11) . ? Ti1 O1 1.876(6) . ? Ti1 O3 2.035(7) . ? Ti1 O2 2.037(6) 2_564 ? Ti1 Cl11 2.411(3) 2_564 ? Ti1 Cl7 2.423(3) 2_565 ? Ti1 Nb5 3.3646(18) 2_565 ? Ti2A Ti2B 0.598(14) . ? Ti2A O4 1.978(7) 7_565 ? Ti2A O4 1.978(7) . ? Ti2A Cl14 2.374(8) . ? Ti2A Cl15 2.435(9) . ? Ti2A Cl13 2.479(5) . ? Ti2A Cl13 2.479(5) 7_565 ? Ti2A Nb6 3.3477(11) 7_565 ? Ti2A Cs2B 4.509(11) 7_565 ? Ti2A Cs1 4.545(6) 7_565 ? Ti2B Cl15 1.842(18) . ? Ti2B O4 2.015(10) 7_565 ? Ti2B O4 2.015(10) . ? Ti2B Cl16 2.36(3) . ? Ti2B Cl13 2.570(9) . ? Ti2B Cl13 2.570(9) 7_565 ? Ti2B Cs1 4.250(12) 7_565 ? Cl1 Cs2B 3.476(14) 6_556 ? Cl1 Cs2A 4.155(4) 6_556 ? Cl4 Nb6 2.444(2) 2_565 ? Cl5 Nb2 2.471(2) 2_564 ? Cl6 Cs1 3.522(5) 6_556 ? Cl6 Cs2B 3.627(9) 6_556 ? Cl6 Cs2A 3.656(7) 6_556 ? Cl6 Cs1 3.742(5) 4_455 ? Cl7 Ti1 2.423(3) 2_564 ? Cl7 Cs1 3.905(8) 6_556 ? Cl8 Nb3 2.6364(17) 7_565 ? Cl8 Cs1 3.386(4) 6_557 ? Cl8 Cs1 3.386(4) 4_456 ? Cl8 Cs2A 3.764(7) 6_556 ? Cl9 Cs2B 3.66(2) 1_556 ? Cl9 Cs1 3.998(5) 6_557 ? Cl10 Nb6 2.456(3) 2_565 ? Cl10 Nb4 2.462(3) 2_565 ? Cl10 Cs2B 3.99(2) 2_566 ? Cl11 Ti1 2.411(3) 2_565 ? Cl12 Nb5 2.430(3) 2_565 ? Cl12 Nb6 2.450(3) 2_565 ? Cl12 Cs2B 3.813(19) 2_565 ? Cl13 Cs1 3.868(5) 7_565 ? Cl14 Cs2B 3.422(11) 7_565 ? Cl14 Cs1 3.587(7) 4_455 ? Cl14 Cs1 3.587(7) 6_556 ? Cl15 Cl16 0.52(2) . ? Cl15 Cs2A 3.235(9) 1_556 ? Cl15 Cs2B 3.245(13) 1_556 ? Cl15 Cs2B 3.245(13) 7_566 ? Cl15 Cs1 3.534(7) 7_565 ? Cl16 Cs2A 2.74(3) 1_556 ? Cl16 Cs2B 2.82(3) 1_556 ? Cl16 Cs2B 2.82(3) 7_566 ? Cl16 Cs1 3.52(2) 7_565 ? O1 Nb2 2.042(7) 2_564 ? O2 Ti1 2.037(6) 2_565 ? O3 Nb5 1.984(7) 2_565 ? 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 Cs1 Cs1 Cl8 86.24(13) 7_565 6_657 ? Cs1 Cs1 Cl16 86.38(13) 7_565 . ? Cl8 Cs1 Cl16 73.2(4) 6_657 . ? Cs1 Cs1 Cl6 116.56(12) 7_565 6_656 ? Cl8 Cs1 Cl6 150.9(2) 6_657 6_656 ? Cl16 Cs1 Cl6 123.1(4) . 6_656 ? Cs1 Cs1 Cl15 86.39(13) 7_565 . ? Cl8 Cs1 Cl15 81.67(15) 6_657 . ? Cl16 Cs1 Cl15 8.5(4) . . ? Cl6 Cs1 Cl15 115.62(15) 6_656 . ? Cs1 Cs1 Cl14 86.45(12) 7_565 6_656 ? Cl8 Cs1 Cl14 99.58(14) 6_657 6_656 ? Cl16 Cs1 Cl14 170.1(3) . 6_656 ? Cl6 Cs1 Cl14 66.39(11) 6_656 6_656 ? Cl15 Cs1 Cl14 172.6(2) . 6_656 ? Cs1 Cs1 Cl13 115.38(12) 7_565 . ? Cl8 Cs1 Cl13 128.88(13) 6_657 . ? Cl16 Cs1 Cl13 63.5(4) . . ? Cl6 Cs1 Cl13 59.62(9) 6_656 . ? Cl15 Cs1 Cl13 56.29(12) . . ? Cl14 Cs1 Cl13 125.98(14) 6_656 . ? Cs1 Cs1 Cl6 57.33(11) 7_565 4 ? Cl8 Cs1 Cl6 139.4(2) 6_657 4 ? Cl16 Cs1 Cl6 117.0(3) . 4 ? Cl6 Cs1 Cl6 59.23(8) 6_656 4 ? Cl15 Cs1 Cl6 110.28(16) . 4 ? Cl14 Cs1 Cl6 64.12(11) 6_656 4 ? Cl13 Cs1 Cl6 86.32(7) . 4 ? Cs1 Cs1 Cl13 58.66(11) 7_565 7_565 ? Cl8 Cs1 Cl13 122.18(16) 6_657 7_565 ? Cl16 Cs1 Cl13 61.3(3) . 7_565 ? Cl6 Cs1 Cl13 86.32(7) 6_656 7_565 ? Cl15 Cs1 Cl13 54.35(12) . 7_565 ? Cl14 Cs1 Cl13 119.87(16) 6_656 7_565 ? Cl13 Cs1 Cl13 56.72(9) . 7_565 ? Cl6 Cs1 Cl13 55.93(9) 4 7_565 ? Cs1 Cs1 Cl7 175.39(4) 7_565 6_656 ? Cl8 Cs1 Cl7 98.12(15) 6_657 6_656 ? Cl16 Cs1 Cl7 96.30(15) . 6_656 ? Cl6 Cs1 Cl7 58.83(12) 6_656 6_656 ? Cl15 Cs1 Cl7 95.70(14) . 6_656 ? Cl14 Cs1 Cl7 91.32(13) 6_656 6_656 ? Cl13 Cs1 Cl7 62.92(12) . 6_656 ? Cl6 Cs1 Cl7 118.06(11) 4 6_656 ? Cl13 Cs1 Cl7 119.47(12) 7_565 6_656 ? Cs1 Cs1 Cl9 125.24(10) 7_565 6_657 ? Cl8 Cs1 Cl9 54.03(7) 6_657 6_657 ? Cl16 Cs1 Cl9 111.0(3) . 6_657 ? Cl6 Cs1 Cl9 96.97(15) 6_656 6_657 ? Cl15 Cs1 Cl9 117.75(15) . 6_657 ? Cl14 Cs1 Cl9 68.14(11) 6_656 6_657 ? Cl13 Cs1 Cl9 118.9(2) . 6_657 ? Cl6 Cs1 Cl9 131.95(8) 4 6_657 ? Cl13 Cs1 Cl9 171.96(12) 7_565 6_657 ? Cl7 Cs1 Cl9 57.23(11) 6_656 6_657 ? Cs1 Cs1 Cs2A 87.59(9) 7_565 1_556 ? Cl8 Cs1 Cs2A 45.14(10) 6_657 1_556 ? Cl16 Cs1 Cs2A 28.1(4) . 1_556 ? Cl6 Cs1 Cs2A 145.02(15) 6_656 1_556 ? Cl15 Cs1 Cs2A 36.65(14) . 1_556 ? Cl14 Cs1 Cs2A 144.56(14) 6_656 1_556 ? Cl13 Cs1 Cs2A 87.87(9) . 1_556 ? Cl6 Cs1 Cs2A 136.96(16) 4 1_556 ? Cl13 Cs1 Cs2A 85.75(9) 7_565 1_556 ? Cl7 Cs1 Cs2A 96.54(10) 6_656 1_556 ? Cl9 Cs1 Cs2A 87.39(8) 6_657 1_556 ? Cs1 Cs1 Cs2A 87.59(9) 7_565 . ? Cl8 Cs1 Cs2A 163.99(13) 6_657 . ? Cl16 Cs1 Cs2A 91.7(4) . . ? Cl6 Cs1 Cs2A 43.48(6) 6_656 . ? Cl15 Cs1 Cs2A 83.21(15) . . ? Cl14 Cs1 Cs2A 94.76(12) 6_656 . ? Cl13 Cs1 Cs2A 42.74(6) . . ? Cl6 Cs1 Cs2A 43.67(6) 4 . ? Cl13 Cs1 Cs2A 42.85(6) 7_565 . ? Cl7 Cs1 Cs2A 88.58(9) 6_656 . ? Cl9 Cs1 Cs2A 139.74(15) 6_657 . ? Cs2A Cs1 Cs2A 119.85(13) 1_556 . ? Cs1 Cs1 Cs2B 100.8(3) 7_565 1_556 ? Cl8 Cs1 Cs2B 51.36(19) 6_657 1_556 ? Cl16 Cs1 Cs2B 27.8(4) . 1_556 ? Cl6 Cs1 Cs2B 132.2(3) 6_656 1_556 ? Cl15 Cs1 Cs2B 35.29(14) . 1_556 ? Cl14 Cs1 Cs2B 148.78(14) 6_656 1_556 ? Cl13 Cs1 Cs2B 78.4(2) . 1_556 ? Cl6 Cs1 Cs2B 144.3(2) 4 1_556 ? Cl13 Cs1 Cs2B 89.02(13) 7_565 1_556 ? Cl7 Cs1 Cs2B 83.2(3) 6_656 1_556 ? Cl9 Cs1 Cs2B 83.33(15) 6_657 1_556 ? Cs2A Cs1 Cs2B 13.8(3) 1_556 1_556 ? Cs2A Cs1 Cs2B 115.71(15) . 1_556 ? Cs2B Cs2A Cs2B 144.1(10) 7_565 . ? Cs2B Cs2A Cl16 79.8(5) 7_565 1_554 ? Cs2B Cs2A Cl16 79.8(5) . 1_554 ? Cs2B Cs2A O15 78.9(5) 7_565 1_554 ? Cs2B Cs2A O15 78.9(5) . 1_554 ? Cl16 Cs2A O15 3.5(5) 1_554 1_554 ? Cs2B Cs2A Cl15 78.9(5) 7_565 1_554 ? Cs2B Cs2A Cl15 78.9(5) . 1_554 ? Cl16 Cs2A Cl15 3.5(5) 1_554 1_554 ? O15 Cs2A Cl15 0.0(2) 1_554 1_554 ? Cs2B Cs2A Cl14 80.9(4) 7_565 . ? Cs2B Cs2A Cl14 80.9(4) . . ? Cl16 Cs2A Cl14 114.1(5) 1_554 . ? O15 Cs2A Cl14 110.6(2) 1_554 . ? Cl15 Cs2A Cl14 110.6(2) 1_554 . ? Cs2B Cs2A Cl13 125.0(5) 7_565 . ? Cs2B Cs2A Cl13 68.2(4) . . ? Cl16 Cs2A Cl13 147.7(2) 1_554 . ? O15 Cs2A Cl13 146.32(13) 1_554 . ? Cl15 Cs2A Cl13 146.32(13) 1_554 . ? Cl14 Cs2A Cl13 58.48(12) . . ? Cs2B Cs2A Cl13 68.2(4) 7_565 7_565 ? Cs2B Cs2A Cl13 125.0(5) . 7_565 ? Cl16 Cs2A Cl13 147.7(2) 1_554 7_565 ? O15 Cs2A Cl13 146.32(13) 1_554 7_565 ? Cl15 Cs2A Cl13 146.32(13) 1_554 7_565 ? Cl14 Cs2A Cl13 58.48(12) . 7_565 ? Cl13 Cs2A Cl13 59.62(12) . 7_565 ? Cs2B Cs2A Cl6 137.4(5) 7_565 6_656 ? Cs2B Cs2A Cl6 78.5(5) . 6_656 ? Cl16 Cs2A Cl6 119.2(4) 1_554 6_656 ? O15 Cs2A Cl6 122.01(16) 1_554 6_656 ? Cl15 Cs2A Cl6 122.01(16) 1_554 6_656 ? Cl14 Cs2A Cl6 117.40(16) . 6_656 ? Cl13 Cs2A Cl6 58.95(10) . 6_656 ? Cl13 Cs2A Cl6 88.46(15) 7_565 6_656 ? Cs2B Cs2A Cl6 78.5(5) 7_565 4 ? Cs2B Cs2A Cl6 137.4(5) . 4 ? Cl16 Cs2A Cl6 119.2(4) 1_554 4 ? O15 Cs2A Cl6 122.01(16) 1_554 4 ? Cl15 Cs2A Cl6 122.01(16) 1_554 4 ? Cl14 Cs2A Cl6 117.40(16) . 4 ? Cl13 Cs2A Cl6 88.46(15) . 4 ? Cl13 Cs2A Cl6 58.95(10) 7_565 4 ? Cl6 Cs2A Cl6 58.90(13) 6_656 4 ? Cs2B Cs2A Cl8 101.8(4) 7_565 6_656 ? Cs2B Cs2A Cl8 101.8(4) . 6_656 ? Cl16 Cs2A Cl8 76.8(5) 1_554 6_656 ? O15 Cs2A Cl8 80.22(16) 1_554 6_656 ? Cl15 Cs2A Cl8 80.22(16) 1_554 6_656 ? Cl14 Cs2A Cl8 169.2(2) . 6_656 ? Cl13 Cs2A Cl8 112.55(17) . 6_656 ? Cl13 Cs2A Cl8 112.55(17) 7_565 6_656 ? Cl6 Cs2A Cl8 53.78(10) 6_656 6_656 ? Cl6 Cs2A Cl8 53.78(10) 4 6_656 ? Cs2B Cs2A Cl1 144.1(5) 7_565 6_656 ? Cs2B Cs2A Cl1 50.4(4) . 6_656 ? Cl16 Cs2A Cl1 71.4(3) 1_554 6_656 ? O15 Cs2A Cl1 73.49(11) 1_554 6_656 ? Cl15 Cs2A Cl1 73.49(11) 1_554 6_656 ? Cl14 Cs2A Cl1 130.25(7) . 6_656 ? Cl13 Cs2A Cl1 90.09(8) . 6_656 ? Cl13 Cs2A Cl1 139.30(18) 7_565 6_656 ? Cl6 Cs2A Cl1 51.21(7) 6_656 6_656 ? Cl6 Cs2A Cl1 96.98(14) 4 6_656 ? Cl8 Cs2A Cl1 51.44(7) 6_656 6_656 ? Cs2B Cs2A Cl1 50.4(4) 7_565 4 ? Cs2B Cs2A Cl1 144.1(5) . 4 ? Cl16 Cs2A Cl1 71.4(3) 1_554 4 ? O15 Cs2A Cl1 73.49(11) 1_554 4 ? Cl15 Cs2A Cl1 73.49(11) 1_554 4 ? Cl14 Cs2A Cl1 130.25(7) . 4 ? Cl13 Cs2A Cl1 139.30(18) . 4 ? Cl13 Cs2A Cl1 90.09(8) 7_565 4 ? Cl6 Cs2A Cl1 96.98(14) 6_656 4 ? Cl6 Cs2A Cl1 51.21(7) 4 4 ? Cl8 Cs2A Cl1 51.44(7) 6_656 4 ? Cl1 Cs2A Cl1 99.06(12) 6_656 4 ? Cs2B Cs2A Cs1 88.3(4) 7_565 7_564 ? Cs2B Cs2A Cs1 92.9(4) . 7_564 ? Cl16 Cs2A Cs1 37.3(5) 1_554 7_564 ? O15 Cs2A Cs1 40.72(13) 1_554 7_564 ? Cl15 Cs2A Cs1 40.72(13) 1_554 7_564 ? Cl14 Cs2A Cs1 151.2(2) . 7_564 ? Cl13 Cs2A Cs1 144.25(14) . 7_564 ? Cl13 Cs2A Cs1 140.33(13) 7_565 7_564 ? Cl6 Cs2A Cs1 88.43(11) 6_656 7_564 ? Cl6 Cs2A Cs1 86.06(11) 4 7_564 ? Cl8 Cs2A Cs1 39.62(7) 6_656 7_564 ? Cl1 Cs2A Cs1 55.72(10) 6_656 7_564 ? Cl1 Cs2A Cs1 51.15(10) 4 7_564 ? Cs2B Cs2A Cs1 92.9(4) 7_565 1_554 ? Cs2B Cs2A Cs1 88.3(4) . 1_554 ? Cl16 Cs2A Cs1 37.3(5) 1_554 1_554 ? O15 Cs2A Cs1 40.72(13) 1_554 1_554 ? Cl15 Cs2A Cs1 40.72(13) 1_554 1_554 ? Cl14 Cs2A Cs1 151.2(2) . 1_554 ? Cl13 Cs2A Cs1 140.33(13) . 1_554 ? Cl13 Cs2A Cs1 144.25(14) 7_565 1_554 ? Cl6 Cs2A Cs1 86.06(11) 6_656 1_554 ? Cl6 Cs2A Cs1 88.43(11) 4 1_554 ? Cl8 Cs2A Cs1 39.62(7) 6_656 1_554 ? Cl1 Cs2A Cs1 51.15(10) 6_656 1_554 ? Cl1 Cs2A Cs1 55.72(10) 4 1_554 ? Cs1 Cs2A Cs1 4.82(17) 7_564 1_554 ? Cs2A Cs2B Cs2B 18.0(5) . 7_565 ? Cs2A Cs2B Cl16 73.3(9) . 1_554 ? Cs2B Cs2B Cl16 64.1(6) 7_565 1_554 ? Cs2A Cs2B O15 78.0(9) . 1_554 ? Cs2B Cs2B O15 67.7(5) 7_565 1_554 ? Cl16 Cs2B O15 5.7(4) 1_554 1_554 ? Cs2A Cs2B Cl15 78.0(9) . 1_554 ? Cs2B Cs2B Cl15 67.7(5) 7_565 1_554 ? Cl16 Cs2B Cl15 5.7(4) 1_554 1_554 ? O15 Cs2B Cl15 0.00(10) 1_554 1_554 ? Cs2A Cs2B Cl13 90.8(5) . . ? Cs2B Cs2B Cl13 99.6(5) 7_565 . ? Cl16 Cs2B Cl13 163.7(11) 1_554 . ? O15 Cs2B Cl13 166.7(9) 1_554 . ? Cl15 Cs2B Cl13 166.7(9) 1_554 . ? Cs2A Cs2B Cl14 77.1(7) . . ? Cs2B Cs2B Cl14 68.9(5) 7_565 . ? Cl16 Cs2B Cl14 110.8(6) 1_554 . ? O15 Cs2B Cl14 109.3(4) 1_554 . ? Cl15 Cs2B Cl14 109.3(4) 1_554 . ? Cl13 Cs2B Cl14 60.62(15) . . ? Cs2A Cs2B Cl1 113.0(6) . 6_656 ? Cs2B Cs2B Cl1 123.7(5) 7_565 6_656 ? Cl16 Cs2B Cl1 82.7(4) 1_554 6_656 ? O15 Cs2B Cl1 83.58(19) 1_554 6_656 ? Cl15 Cs2B Cl1 83.58(19) 1_554 6_656 ? Cl13 Cs2B Cl1 107.6(4) . 6_656 ? Cl14 Cs2B Cl1 165.5(8) . 6_656 ? Cs2A Cs2B Cl6 81.0(5) . 6_656 ? Cs2B Cs2B Cl6 99.0(5) 7_565 6_656 ? Cl16 Cs2B Cl6 117.9(7) 1_554 6_656 ? O15 Cs2B Cl6 122.6(4) 1_554 6_656 ? Cl15 Cs2B Cl6 122.6(4) 1_554 6_656 ? Cl13 Cs2B Cl6 61.48(13) . 6_656 ? Cl14 Cs2B Cl6 117.0(3) . 6_656 ? Cl1 Cs2B Cl6 57.25(14) 6_656 6_656 ? Cs2A Cs2B Cl9 128.7(8) . 1_554 ? Cs2B Cs2B Cl9 110.8(4) 7_565 1_554 ? Cl16 Cs2B Cl9 78.6(5) 1_554 1_554 ? O15 Cs2B Cl9 72.9(2) 1_554 1_554 ? Cl15 Cs2B Cl9 72.9(2) 1_554 1_554 ? Cl13 Cs2B Cl9 109.8(5) . 1_554 ? Cl14 Cs2B Cl9 73.9(2) . 1_554 ? Cl1 Cs2B Cl9 104.8(7) 6_656 1_554 ? Cl6 Cs2B Cl9 150.2(9) 6_656 1_554 ? Cs2A Cs2B Cl12 123.4(6) . 2_564 ? Cs2B Cs2B Cl12 116.0(4) 7_565 2_564 ? Cl16 Cs2B Cl12 129.7(6) 1_554 2_564 ? O15 Cs2B Cl12 124.4(4) 1_554 2_564 ? Cl15 Cs2B Cl12 124.4(4) 1_554 2_564 ? Cl13 Cs2B Cl12 56.5(2) . 2_564 ? Cl14 Cs2B Cl12 47.29(17) . 2_564 ? Cl1 Cs2B Cl12 120.1(8) 6_656 2_564 ? Cl6 Cs2B Cl12 111.8(4) 6_656 2_564 ? Cl9 Cs2B Cl12 53.3(3) 1_554 2_564 ? Cs2A Cs2B Cl10 136.5(7) . 2_563 ? Cs2B Cs2B Cl10 127.7(3) 7_565 2_563 ? Cl16 Cs2B Cl10 64.1(4) 1_554 2_563 ? O15 Cs2B Cl10 60.1(2) 1_554 2_563 ? Cl15 Cs2B Cl10 60.1(2) 1_554 2_563 ? Cl13 Cs2B Cl10 132.2(9) . 2_563 ? Cl14 Cs2B Cl10 125.6(5) . 2_563 ? Cl1 Cs2B Cl10 54.5(3) 6_656 2_563 ? Cl6 Cs2B Cl10 110.6(4) 6_656 2_563 ? Cl9 Cs2B Cl10 51.7(3) 1_554 2_563 ? Cl12 Cs2B Cl10 92.0(6) 2_564 2_563 ? Cs2A Cs2B Cs1 77.8(6) . 1_554 ? Cs2B Cs2B Cs1 79.2(3) 7_565 1_554 ? Cl16 Cs2B Cs1 35.6(4) 1_554 1_554 ? O15 Cs2B Cs1 38.99(16) 1_554 1_554 ? Cl15 Cs2B Cs1 38.99(16) 1_554 1_554 ? Cl13 Cs2B Cs1 145.6(3) . 1_554 ? Cl14 Cs2B Cs1 143.4(6) . 1_554 ? Cl1 Cs2B Cs1 51.00(15) 6_656 1_554 ? Cl6 Cs2B Cs1 84.5(2) 6_656 1_554 ? Cl9 Cs2B Cs1 102.44(19) 1_554 1_554 ? Cl12 Cs2B Cs1 153.9(6) 2_564 1_554 ? Cl10 Cs2B Cs1 62.61(11) 2_563 1_554 ? Cs2A Cs2B Cs1 73.5(6) . 7_564 ? Cs2B Cs2B Cs1 74.7(3) 7_565 7_564 ? Cl16 Cs2B Cs1 33.5(5) 1_554 7_564 ? O15 Cs2B Cs1 37.47(18) 1_554 7_564 ? Cl15 Cs2B Cs1 37.47(18) 1_554 7_564 ? Cl13 Cs2B Cs1 145.4(4) . 7_564 ? Cl14 Cs2B Cs1 139.4(6) . 7_564 ? Cl1 Cs2B Cs1 55.03(17) 6_656 7_564 ? Cl6 Cs2B Cs1 85.4(2) 6_656 7_564 ? Cl9 Cs2B Cs1 103.89(16) 1_554 7_564 ? Cl12 Cs2B Cs1 156.5(5) 2_564 7_564 ? Cl10 Cs2B Cs1 66.28(11) 2_563 7_564 ? Cs1 Cs2B Cs1 4.55(16) 1_554 7_564 ? Cs2A Cs2B Cs1 64.5(4) . . ? Cs2B Cs2B Cs1 79.8(3) 7_565 . ? Cl16 Cs2B Cs1 132.1(9) 1_554 . ? O15 Cs2B Cs1 137.8(8) 1_554 . ? Cl15 Cs2B Cs1 137.8(8) 1_554 . ? Cl13 Cs2B Cs1 37.0(2) . . ? Cl14 Cs2B Cs1 81.5(3) . . ? Cl1 Cs2B Cs1 93.44(17) 6_656 . ? Cl6 Cs2B Cs1 36.23(16) 6_656 . ? Cl9 Cs2B Cs1 146.6(3) 1_554 . ? Cl12 Cs2B Cs1 93.38(13) 2_564 . ? Cl10 Cs2B Cs1 145.0(4) 2_563 . ? Cs1 Cs2B Cs1 110.7(3) 1_554 . ? Cs1 Cs2B Cs1 109.4(3) 7_564 . ? O2 Nb1 O1 97.1(3) . . ? O2 Nb1 Cl3 169.7(2) . . ? O1 Nb1 Cl3 86.1(2) . . ? O2 Nb1 Cl1 90.8(2) . . ? O1 Nb1 Cl1 170.3(2) . . ? Cl3 Nb1 Cl1 85.17(9) . . ? O2 Nb1 Cl2 78.91(19) . . ? O1 Nb1 Cl2 92.03(19) . . ? Cl3 Nb1 Cl2 91.25(8) . . ? Cl1 Nb1 Cl2 83.80(8) . . ? O2 Nb1 Nb4 45.60(18) . . ? O1 Nb1 Nb4 92.5(2) . . ? Cl3 Nb1 Nb4 144.30(7) . . ? Cl1 Nb1 Nb4 97.17(6) . . ? Cl2 Nb1 Nb4 124.45(7) . . ? O2 Nb1 Nb2 96.85(19) . 2_564 ? O1 Nb1 Nb2 44.58(19) . 2_564 ? Cl3 Nb1 Nb2 92.30(6) . 2_564 ? Cl1 Nb1 Nb2 140.21(6) . 2_564 ? Cl2 Nb1 Nb2 135.99(6) . 2_564 ? Nb4 Nb1 Nb2 63.42(3) . 2_564 ? O2 Nb1 Nb5 137.27(19) . . ? O1 Nb1 Nb5 85.44(18) . . ? Cl3 Nb1 Nb5 52.55(6) . . ? Cl1 Nb1 Nb5 92.72(6) . . ? Cl2 Nb1 Nb5 143.80(7) . . ? Nb4 Nb1 Nb5 91.76(3) . . ? Nb2 Nb1 Nb5 56.27(3) 2_564 . ? O2 Nb1 Nb3 91.06(19) . . ? O1 Nb1 Nb3 133.11(19) . . ? Cl3 Nb1 Nb3 93.85(7) . . ? Cl1 Nb1 Nb3 52.07(6) . . ? Cl2 Nb1 Nb3 134.79(6) . . ? Nb4 Nb1 Nb3 61.83(3) . . ? Nb2 Nb1 Nb3 88.67(3) 2_564 . ? Nb5 Nb1 Nb3 59.22(3) . . ? O3 Nb2 O1 94.6(3) . 2_565 ? O3 Nb2 Cl5 170.7(2) . 2_565 ? O1 Nb2 Cl5 85.9(2) 2_565 2_565 ? O3 Nb2 Cl4 91.7(2) . . ? O1 Nb2 Cl4 170.8(2) 2_565 . ? Cl5 Nb2 Cl4 86.79(9) 2_565 . ? O3 Nb2 Cl2 79.3(2) . . ? O1 Nb2 Cl2 93.42(19) 2_565 . ? Cl5 Nb2 Cl2 91.43(8) 2_565 . ? Cl4 Nb2 Cl2 81.11(8) . . ? O3 Nb2 Nb5 45.6(2) . 2_565 ? O1 Nb2 Nb5 91.31(19) 2_565 2_565 ? Cl5 Nb2 Nb5 143.63(7) 2_565 2_565 ? Cl4 Nb2 Nb5 97.90(7) . 2_565 ? Cl2 Nb2 Nb5 124.94(7) . 2_565 ? O3 Nb2 Nb1 96.2(2) . 2_565 ? O1 Nb2 Nb1 45.12(18) 2_565 2_565 ? Cl5 Nb2 Nb1 90.74(6) 2_565 2_565 ? Cl4 Nb2 Nb1 140.71(7) . 2_565 ? Cl2 Nb2 Nb1 138.17(7) . 2_565 ? Nb5 Nb2 Nb1 63.10(3) 2_565 2_565 ? O3 Nb2 Nb6 91.8(2) . 2_565 ? O1 Nb2 Nb6 134.07(18) 2_565 2_565 ? Cl5 Nb2 Nb6 94.44(6) 2_565 2_565 ? Cl4 Nb2 Nb6 52.23(6) . 2_565 ? Cl2 Nb2 Nb6 132.40(7) . 2_565 ? Nb5 Nb2 Nb6 62.38(3) 2_565 2_565 ? Nb1 Nb2 Nb6 88.99(3) 2_565 2_565 ? O3 Nb2 Nb4 137.1(2) . 2_565 ? O1 Nb2 Nb4 86.94(19) 2_565 2_565 ? Cl5 Nb2 Nb4 52.15(6) 2_565 2_565 ? Cl4 Nb2 Nb4 93.05(6) . 2_565 ? Cl2 Nb2 Nb4 143.50(7) . 2_565 ? Nb5 Nb2 Nb4 91.51(3) 2_565 2_565 ? Nb1 Nb2 Nb4 56.20(3) 2_565 2_565 ? Nb6 Nb2 Nb4 59.18(3) 2_565 2_565 ? O4 Nb3 Cl9 91.0(2) . . ? O4 Nb3 Cl1 171.0(2) . . ? Cl9 Nb3 Cl1 87.48(8) . . ? O4 Nb3 Cl6 92.5(2) . . ? Cl9 Nb3 Cl6 165.12(9) . . ? Cl1 Nb3 Cl6 86.85(9) . . ? O4 Nb3 Cl8 86.0(2) . . ? Cl9 Nb3 Cl8 83.87(10) . . ? Cl1 Nb3 Cl8 85.02(9) . . ? Cl6 Nb3 Cl8 81.94(10) . . ? O4 Nb3 Nb6 45.97(19) . . ? Cl9 Nb3 Nb6 94.84(7) . . ? Cl1 Nb3 Nb6 142.96(6) . . ? Cl6 Nb3 Nb6 97.97(7) . . ? Cl8 Nb3 Nb6 132.01(8) . . ? O4 Nb3 Nb5 93.2(2) . . ? Cl9 Nb3 Nb5 140.89(6) . . ? Cl1 Nb3 Nb5 93.55(6) . . ? Cl6 Nb3 Nb5 53.31(6) . . ? Cl8 Nb3 Nb5 135.21(9) . . ? Nb6 Nb3 Nb5 62.22(3) . . ? O4 Nb3 Nb4 93.5(2) . . ? Cl9 Nb3 Nb4 53.04(6) . . ? Cl1 Nb3 Nb4 92.58(6) . . ? Cl6 Nb3 Nb4 141.00(7) . . ? Cl8 Nb3 Nb4 136.90(9) . . ? Nb6 Nb3 Nb4 61.06(3) . . ? Nb5 Nb3 Nb4 87.88(3) . . ? O4 Nb3 Nb1 135.9(2) . . ? Cl9 Nb3 Nb1 91.64(6) . . ? Cl1 Nb3 Nb1 52.96(6) . . ? Cl6 Nb3 Nb1 95.89(6) . . ? Cl8 Nb3 Nb1 137.94(8) . . ? Nb6 Nb3 Nb1 90.00(3) . . ? Nb5 Nb3 Nb1 59.52(3) . . ? Nb4 Nb3 Nb1 55.02(3) . . ? O2 Nb4 Cl5 93.3(2) . . ? O2 Nb4 Cl10 169.38(19) . 2_564 ? Cl5 Nb4 Cl10 89.14(9) . 2_564 ? O2 Nb4 Cl9 90.0(2) . . ? Cl5 Nb4 Cl9 166.65(9) . . ? Cl10 Nb4 Cl9 85.37(9) 2_564 . ? O2 Nb4 Cl11 75.92(19) . . ? Cl5 Nb4 Cl11 82.49(8) . . ? Cl10 Nb4 Cl11 94.18(8) 2_564 . ? Cl9 Nb4 Cl11 85.78(8) . . ? O2 Nb4 Nb1 44.94(18) . . ? Cl5 Nb4 Nb1 94.36(6) . . ? Cl10 Nb4 Nb1 145.18(7) 2_564 . ? Cl9 Nb4 Nb1 97.09(7) . . ? Cl11 Nb4 Nb1 120.63(7) . . ? O2 Nb4 Nb6 136.72(18) . . ? Cl5 Nb4 Nb6 95.75(6) . . ? Cl10 Nb4 Nb6 53.07(6) 2_564 . ? Cl9 Nb4 Nb6 90.66(6) . . ? Cl11 Nb4 Nb6 147.24(7) . . ? Nb1 Nb4 Nb6 92.12(3) . . ? O2 Nb4 Nb3 91.68(19) . . ? Cl5 Nb4 Nb3 140.61(6) . . ? Cl10 Nb4 Nb3 93.01(6) 2_564 . ? Cl9 Nb4 Nb3 52.05(6) . . ? Cl11 Nb4 Nb3 136.39(7) . . ? Nb1 Nb4 Nb3 63.15(3) . . ? Nb6 Nb4 Nb3 56.34(3) . . ? O2 Nb4 Nb2 93.76(18) . 2_564 ? Cl5 Nb4 Nb2 52.89(6) . 2_564 ? Cl10 Nb4 Nb2 95.93(6) 2_564 2_564 ? Cl9 Nb4 Nb2 139.79(6) . 2_564 ? Cl11 Nb4 Nb2 133.89(7) . 2_564 ? Nb1 Nb4 Nb2 60.38(3) . 2_564 ? Nb6 Nb4 Nb2 60.20(3) . 2_564 ? Nb3 Nb4 Nb2 87.80(3) . 2_564 ? O3 Nb5 Cl12 87.3(2) 2_564 2_564 ? O3 Nb5 Cl3 94.6(2) 2_564 . ? Cl12 Nb5 Cl3 166.35(9) 2_564 . ? O3 Nb5 Cl6 168.4(2) 2_564 . ? Cl12 Nb5 Cl6 87.06(10) 2_564 . ? Cl3 Nb5 Cl6 88.60(9) . . ? O3 Nb5 Cl7 77.2(2) 2_564 . ? Cl12 Nb5 Cl7 83.04(9) 2_564 . ? Cl3 Nb5 Cl7 84.19(9) . . ? Cl6 Nb5 Cl7 92.06(8) . . ? O3 Nb5 Nb2 45.0(2) 2_564 2_564 ? Cl12 Nb5 Nb2 94.75(8) 2_564 2_564 ? Cl3 Nb5 Nb2 96.11(7) . 2_564 ? Cl6 Nb5 Nb2 145.73(7) . 2_564 ? Cl7 Nb5 Nb2 122.15(7) . 2_564 ? O3 Nb5 Nb3 137.1(2) 2_564 . ? Cl12 Nb5 Nb3 91.89(8) 2_564 . ? Cl3 Nb5 Nb3 95.87(6) . . ? Cl6 Nb5 Nb3 53.25(6) . . ? Cl7 Nb5 Nb3 145.24(7) . . ? Nb2 Nb5 Nb3 92.48(3) 2_564 . ? O3 Nb5 Nb1 93.6(2) 2_564 . ? Cl12 Nb5 Nb1 140.18(7) 2_564 . ? Cl3 Nb5 Nb1 53.28(6) . . ? Cl6 Nb5 Nb1 97.16(6) . . ? Cl7 Nb5 Nb1 135.96(7) . . ? Nb2 Nb5 Nb1 60.64(3) 2_564 . ? Nb3 Nb5 Nb1 61.26(3) . . ? O3 Nb5 Nb6 91.2(2) 2_564 . ? Cl12 Nb5 Nb6 52.57(7) 2_564 . ? Cl3 Nb5 Nb6 140.72(7) . . ? Cl6 Nb5 Nb6 93.38(7) . . ? Cl7 Nb5 Nb6 134.82(7) . . ? Nb2 Nb5 Nb6 62.17(3) 2_564 . ? Nb3 Nb5 Nb6 56.22(3) . . ? Nb1 Nb5 Nb6 87.62(3) . . ? O3 Nb5 Ti1 33.65(19) 2_564 2_564 ? Cl12 Nb5 Ti1 74.37(8) 2_564 2_564 ? Cl3 Nb5 Ti1 99.89(7) . 2_564 ? Cl6 Nb5 Ti1 134.80(7) . 2_564 ? Cl7 Nb5 Ti1 45.73(7) . 2_564 ? Nb2 Nb5 Ti1 77.86(4) 2_564 2_564 ? Nb3 Nb5 Ti1 162.26(5) . 2_564 ? Nb1 Nb5 Ti1 123.49(4) . 2_564 ? Nb6 Nb5 Ti1 106.05(4) . 2_564 ? O4 Nb6 Cl4 169.7(2) . 2_564 ? O4 Nb6 Cl12 90.9(2) . 2_564 ? Cl4 Nb6 Cl12 85.46(10) 2_564 2_564 ? O4 Nb6 Cl10 94.1(2) . 2_564 ? Cl4 Nb6 Cl10 87.20(9) 2_564 2_564 ? Cl12 Nb6 Cl10 165.29(9) 2_564 2_564 ? O4 Nb6 Cl13 79.3(2) . . ? Cl4 Nb6 Cl13 90.70(9) 2_564 . ? Cl12 Nb6 Cl13 84.60(9) 2_564 . ? Cl10 Nb6 Cl13 82.76(9) 2_564 . ? O4 Nb6 Nb3 45.2(2) . . ? Cl4 Nb6 Nb3 144.78(7) 2_564 . ? Cl12 Nb6 Nb3 95.49(7) 2_564 . ? Cl10 Nb6 Nb3 97.85(7) 2_564 . ? Cl13 Nb6 Nb3 124.49(7) . . ? O4 Nb6 Nb4 94.24(19) . . ? Cl4 Nb6 Nb4 94.75(6) 2_564 . ? Cl12 Nb6 Nb4 140.16(8) 2_564 . ? Cl10 Nb6 Nb4 53.23(6) 2_564 . ? Cl13 Nb6 Nb4 135.17(7) . . ? Nb3 Nb6 Nb4 62.60(3) . . ? O4 Nb6 Nb2 136.6(2) . 2_564 ? Cl4 Nb6 Nb2 53.16(6) 2_564 2_564 ? Cl12 Nb6 Nb2 89.40(8) 2_564 2_564 ? Cl10 Nb6 Nb2 96.37(6) 2_564 2_564 ? Cl13 Nb6 Nb2 143.76(7) . 2_564 ? Nb3 Nb6 Nb2 91.62(3) . 2_564 ? Nb4 Nb6 Nb2 60.62(3) . 2_564 ? O4 Nb6 Nb5 92.1(2) . . ? Cl4 Nb6 Nb5 93.24(6) 2_564 . ? Cl12 Nb6 Nb5 51.97(7) 2_564 . ? Cl10 Nb6 Nb5 141.39(7) 2_564 . ? Cl13 Nb6 Nb5 135.80(7) . . ? Nb3 Nb6 Nb5 61.55(3) . . ? Nb4 Nb6 Nb5 88.33(3) . . ? Nb2 Nb6 Nb5 55.45(3) 2_564 . ? O4 Nb6 Ti2A 32.7(2) . . ? Cl4 Nb6 Ti2A 137.00(11) 2_564 . ? Cl12 Nb6 Ti2A 82.66(12) 2_564 . ? Cl10 Nb6 Ti2A 94.15(11) 2_564 . ? Cl13 Nb6 Ti2A 47.18(11) . . ? Nb3 Nb6 Ti2A 77.66(10) . . ? Nb4 Nb6 Ti2A 120.11(10) . . ? Nb2 Nb6 Ti2A 165.91(10) 2_564 . ? Nb5 Nb6 Ti2A 110.79(10) . . ? O1 Ti1 O3 94.6(3) . . ? O1 Ti1 O2 99.2(3) . 2_564 ? O3 Ti1 O2 166.1(3) . 2_564 ? O1 Ti1 Cl11 117.4(2) . 2_564 ? O3 Ti1 Cl11 95.5(2) . 2_564 ? O2 Ti1 Cl11 79.8(2) 2_564 2_564 ? O1 Ti1 Cl7 117.8(2) . 2_565 ? O3 Ti1 Cl7 80.8(2) . 2_565 ? O2 Ti1 Cl7 91.0(2) 2_564 2_565 ? Cl11 Ti1 Cl7 124.85(12) 2_564 2_565 ? O1 Ti1 Nb5 117.3(2) . 2_565 ? O3 Ti1 Nb5 32.7(2) . 2_565 ? O2 Ti1 Nb5 135.31(19) 2_564 2_565 ? Cl11 Ti1 Nb5 102.84(8) 2_564 2_565 ? Cl7 Ti1 Nb5 50.34(7) 2_565 2_565 ? Ti2B Ti2A O4 84.9(9) . 7_565 ? Ti2B Ti2A O4 84.9(9) . . ? O4 Ti2A O4 100.1(5) 7_565 . ? Ti2B Ti2A Cl14 178.1(15) . . ? O4 Ti2A Cl14 93.9(3) 7_565 . ? O4 Ti2A Cl14 93.9(3) . . ? Ti2B Ti2A Cl15 6.6(12) . . ? O4 Ti2A Cl15 89.2(3) 7_565 . ? O4 Ti2A Cl15 89.2(3) . . ? Cl14 Ti2A Cl15 175.3(3) . . ? Ti2B Ti2A Cl13 91.9(9) . . ? O4 Ti2A Cl13 174.8(3) 7_565 . ? O4 Ti2A Cl13 83.6(2) . . ? Cl14 Ti2A Cl13 89.4(2) . . ? Cl15 Ti2A Cl13 87.4(2) . . ? Ti2B Ti2A Cl13 91.9(9) . 7_565 ? O4 Ti2A Cl13 83.6(2) 7_565 7_565 ? O4 Ti2A Cl13 174.8(3) . 7_565 ? Cl14 Ti2A Cl13 89.4(2) . 7_565 ? Cl15 Ti2A Cl13 87.4(2) . 7_565 ? Cl13 Ti2A Cl13 92.4(2) . 7_565 ? Ti2B Ti2A Nb6 92.50(18) . 7_565 ? O4 Ti2A Nb6 33.4(2) 7_565 7_565 ? O4 Ti2A Nb6 133.3(3) . 7_565 ? Cl14 Ti2A Nb6 87.26(10) . 7_565 ? Cl15 Ti2A Nb6 93.30(10) . 7_565 ? Cl13 Ti2A Nb6 143.03(19) . 7_565 ? Cl13 Ti2A Nb6 50.78(6) 7_565 7_565 ? Ti2B Ti2A Nb6 92.50(18) . . ? O4 Ti2A Nb6 133.3(3) 7_565 . ? O4 Ti2A Nb6 33.4(2) . . ? Cl14 Ti2A Nb6 87.26(10) . . ? Cl15 Ti2A Nb6 93.30(10) . . ? Cl13 Ti2A Nb6 50.78(6) . . ? Cl13 Ti2A Nb6 143.03(19) 7_565 . ? Nb6 Ti2A Nb6 165.04(19) 7_565 . ? Ti2B Ti2A Cs2B 133.5(13) . 7_565 ? O4 Ti2A Cs2B 106.2(5) 7_565 7_565 ? O4 Ti2A Cs2B 134.2(4) . 7_565 ? Cl14 Ti2A Cs2B 48.2(2) . 7_565 ? Cl15 Ti2A Cs2B 127.3(2) . 7_565 ? Cl13 Ti2A Cs2B 73.1(4) . 7_565 ? Cl13 Ti2A Cs2B 46.8(3) 7_565 7_565 ? Nb6 Ti2A Cs2B 77.4(4) 7_565 7_565 ? Nb6 Ti2A Cs2B 108.9(4) . 7_565 ? Ti2B Ti2A Cs1 57.1(13) . 7_565 ? O4 Ti2A Cs1 116.5(3) 7_565 7_565 ? O4 Ti2A Cs1 121.5(3) . 7_565 ? Cl14 Ti2A Cs1 124.8(2) . 7_565 ? Cl15 Ti2A Cs1 50.45(19) . 7_565 ? Cl13 Ti2A Cs1 58.30(15) . 7_565 ? Cl13 Ti2A Cs1 53.41(15) 7_565 7_565 ? Nb6 Ti2A Cs1 94.47(14) 7_565 7_565 ? Nb6 Ti2A Cs1 100.08(14) . 7_565 ? Cs2B Ti2A Cs1 78.36(17) 7_565 7_565 ? Ti2A Ti2B Cl15 171.2(16) . . ? Ti2A Ti2B O4 77.9(10) . 7_565 ? Cl15 Ti2B O4 107.6(6) . 7_565 ? Ti2A Ti2B O4 77.9(10) . . ? Cl15 Ti2B O4 107.6(6) . . ? O4 Ti2B O4 97.7(6) 7_565 . ? Ti2A Ti2B Cl16 172.1(16) . . ? Cl15 Ti2B Cl16 0.8(6) . . ? O4 Ti2B Cl16 107.1(7) 7_565 . ? O4 Ti2B Cl16 107.1(7) . . ? Ti2A Ti2B Cl13 74.6(10) . . ? Cl15 Ti2B Cl13 99.2(5) . . ? O4 Ti2B Cl13 152.2(9) 7_565 . ? O4 Ti2B Cl13 80.6(3) . . ? Cl16 Ti2B Cl13 99.8(5) . . ? Ti2A Ti2B Cl13 74.6(10) . 7_565 ? Cl15 Ti2B Cl13 99.2(5) . 7_565 ? O4 Ti2B Cl13 80.6(3) 7_565 7_565 ? O4 Ti2B Cl13 152.2(9) . 7_565 ? Cl16 Ti2B Cl13 99.8(5) . 7_565 ? Cl13 Ti2B Cl13 88.3(4) . 7_565 ? Ti2A Ti2B Cs1 116.1(14) . 7_565 ? Cl15 Ti2B Cs1 55.1(4) . 7_565 ? O4 Ti2B Cs1 127.8(4) 7_565 7_565 ? O4 Ti2B Cs1 133.7(4) . 7_565 ? Cl16 Ti2B Cs1 55.9(6) . 7_565 ? Cl13 Ti2B Cs1 63.6(2) . 7_565 ? Cl13 Ti2B Cs1 58.9(2) 7_565 7_565 ? Nb3 Cl1 Nb1 74.97(7) . . ? Nb3 Cl1 Cs2B 105.0(4) . 6_556 ? Nb1 Cl1 Cs2B 129.4(3) . 6_556 ? Nb3 Cl1 Cs2A 92.00(11) . 6_556 ? Nb1 Cl1 Cs2A 136.55(11) . 6_556 ? Cs2B Cl1 Cs2A 16.7(5) 6_556 6_556 ? Nb1 Cl2 Nb2 118.67(9) . . ? Nb5 Cl3 Nb1 74.16(7) . . ? Nb6 Cl4 Nb2 74.61(7) 2_565 . ? Nb4 Cl5 Nb2 74.96(7) . 2_564 ? Nb3 Cl6 Nb5 73.43(7) . . ? Nb3 Cl6 Cs1 147.50(11) . 6_556 ? Nb5 Cl6 Cs1 104.69(13) . 6_556 ? Nb3 Cl6 Cs2B 100.71(16) . 6_556 ? Nb5 Cl6 Cs2B 124.2(5) . 6_556 ? Cs1 Cl6 Cs2B 106.3(3) 6_556 6_556 ? Nb3 Cl6 Cs2A 104.62(11) . 6_556 ? Nb5 Cl6 Cs2A 144.64(11) . 6_556 ? Cs1 Cl6 Cs2A 95.00(11) 6_556 6_556 ? Cs2B Cl6 Cs2A 20.5(5) 6_556 6_556 ? Nb3 Cl6 Cs1 145.38(11) . 4_455 ? Nb5 Cl6 Cs1 110.25(13) . 4_455 ? Cs1 Cl6 Cs1 6.1(2) 6_556 4_455 ? Cs2B Cl6 Cs1 104.2(3) 6_556 4_455 ? Cs2A Cl6 Cs1 91.35(11) 6_556 4_455 ? Ti1 Cl7 Nb5 83.93(9) 2_564 . ? Ti1 Cl7 Cs1 134.84(11) 2_564 6_556 ? Nb5 Cl7 Cs1 92.72(8) . 6_556 ? Nb3 Cl8 Nb3 131.71(15) 7_565 . ? Nb3 Cl8 Cs1 115.10(15) 7_565 6_557 ? Nb3 Cl8 Cs1 107.72(15) . 6_557 ? Nb3 Cl8 Cs1 107.72(15) 7_565 4_456 ? Nb3 Cl8 Cs1 115.10(15) . 4_456 ? Cs1 Cl8 Cs1 7.5(3) 6_557 4_456 ? Nb3 Cl8 Cs2A 98.65(10) 7_565 6_556 ? Nb3 Cl8 Cs2A 98.65(10) . 6_556 ? Cs1 Cl8 Cs2A 95.24(13) 6_557 6_556 ? Cs1 Cl8 Cs2A 95.24(14) 4_456 6_556 ? Nb3 Cl9 Nb4 74.91(7) . . ? Nb3 Cl9 Cs2B 135.0(2) . 1_556 ? Nb4 Cl9 Cs2B 108.2(4) . 1_556 ? Nb3 Cl9 Cs1 95.56(8) . 6_557 ? Nb4 Cl9 Cs1 147.78(13) . 6_557 ? Cs2B Cl9 Cs1 100.3(3) 1_556 6_557 ? Nb6 Cl10 Nb4 73.70(7) 2_565 2_565 ? Nb6 Cl10 Cs2B 126.3(2) 2_565 2_566 ? Nb4 Cl10 Cs2B 99.3(3) 2_565 2_566 ? Ti1 Cl11 Nb4 85.76(9) 2_565 . ? Nb5 Cl12 Nb6 75.46(8) 2_565 2_565 ? Nb5 Cl12 Cs2B 177.9(3) 2_565 2_565 ? Nb6 Cl12 Cs2B 103.63(15) 2_565 2_565 ? Ti2A Cl13 Ti2B 13.4(3) . . ? Ti2A Cl13 Nb6 82.04(12) . . ? Ti2B Cl13 Nb6 82.65(18) . . ? Ti2A Cl13 Cs2B 100.5(4) . . ? Ti2B Cl13 Cs2B 112.7(5) . . ? Nb6 Cl13 Cs2B 113.3(4) . . ? Ti2A Cl13 Cs2A 88.06(14) . . ? Ti2B Cl13 Cs2A 98.2(3) . . ? Nb6 Cl13 Cs2A 128.61(14) . . ? Cs2B Cl13 Cs2A 21.1(5) . . ? Ti2A Cl13 Cs1 93.61(17) . . ? Ti2B Cl13 Cs1 84.2(3) . . ? Nb6 Cl13 Cs1 137.03(12) . . ? Cs2B Cl13 Cs1 109.6(4) . . ? Cs2A Cl13 Cs1 93.67(13) . . ? Ti2A Cl13 Cs1 88.65(16) . 7_565 ? Ti2B Cl13 Cs1 79.8(3) . 7_565 ? Nb6 Cl13 Cs1 139.36(11) . 7_565 ? Cs2B Cl13 Cs1 107.3(4) . 7_565 ? Cs2A Cl13 Cs1 90.19(13) . 7_565 ? Cs1 Cl13 Cs1 6.0(2) . 7_565 ? Ti2A Cl14 Cs2A 95.2(3) . . ? Ti2A Cl14 Cs2B 100.6(3) . 7_565 ? Cs2A Cl14 Cs2B 21.9(5) . 7_565 ? Ti2A Cl14 Cs2B 100.6(3) . . ? Cs2A Cl14 Cs2B 21.9(5) . . ? Cs2B Cl14 Cs2B 42.2(10) 7_565 . ? Ti2A Cl14 Cs1 141.0(3) . 4_455 ? Cs2A Cl14 Cs1 123.6(2) . 4_455 ? Cs2B Cl14 Cs1 114.1(3) 7_565 4_455 ? Cs2B Cl14 Cs1 116.9(3) . 4_455 ? Ti2A Cl14 Cs1 141.0(3) . 6_556 ? Cs2A Cl14 Cs1 123.6(2) . 6_556 ? Cs2B Cl14 Cs1 116.9(3) 7_565 6_556 ? Cs2B Cl14 Cs1 114.1(3) . 6_556 ? Cs1 Cl14 Cs1 7.1(3) 4_455 6_556 ? Cl16 Cl15 Ti2B 176(3) . . ? Cl16 Cl15 Ti2A 178(3) . . ? Ti2B Cl15 Ti2A 2.1(4) . . ? Cl16 Cl15 Cs2A 18(3) . 1_556 ? Ti2B Cl15 Cs2A 157.7(5) . 1_556 ? Ti2A Cl15 Cs2A 159.9(3) . 1_556 ? Cl16 Cl15 Cs2B 32.6(19) . 1_556 ? Ti2B Cl15 Cs2B 144.6(5) . 1_556 ? Ti2A Cl15 Cs2B 146.2(5) . 1_556 ? Cs2A Cl15 Cs2B 23.0(5) 1_556 1_556 ? Cl16 Cl15 Cs2B 32.6(19) . 7_566 ? Ti2B Cl15 Cs2B 144.6(5) . 7_566 ? Ti2A Cl15 Cs2B 146.2(5) . 7_566 ? Cs2A Cl15 Cs2B 23.0(5) 1_556 7_566 ? Cs2B Cl15 Cs2B 44.6(11) 1_556 7_566 ? Cl16 Cl15 Cs1 84(3) . . ? Ti2B Cl15 Cs1 99.6(4) . . ? Ti2A Cl15 Cs1 97.5(2) . . ? Cs2A Cl15 Cs1 102.6(2) 1_556 . ? Cs2B Cl15 Cs1 105.7(2) 1_556 . ? Cs2B Cl15 Cs1 108.6(3) 7_566 . ? Cl16 Cl15 Cs1 84(3) . 7_565 ? Ti2B Cl15 Cs1 99.6(4) . 7_565 ? Ti2A Cl15 Cs1 97.5(2) . 7_565 ? Cs2A Cl15 Cs1 102.6(2) 1_556 7_565 ? Cs2B Cl15 Cs1 108.6(3) 1_556 7_565 ? Cs2B Cl15 Cs1 105.7(2) 7_566 7_565 ? Cs1 Cl15 Cs1 7.2(3) . 7_565 ? Cl15 Cl16 Ti2B 3(2) . . ? Cl15 Cl16 Cs2A 158(3) . 1_556 ? Ti2B Cl16 Cs2A 155.1(10) . 1_556 ? Cl15 Cl16 Cs2B 142(2) . 1_556 ? Ti2B Cl16 Cs2B 139.5(9) . 1_556 ? Cs2A Cl16 Cs2B 26.9(6) 1_556 1_556 ? Cl15 Cl16 Cs2B 142(2) . 7_566 ? Ti2B Cl16 Cs2B 139.5(9) . 7_566 ? Cs2A Cl16 Cs2B 26.9(6) 1_556 7_566 ? Cs2B Cl16 Cs2B 51.8(12) 1_556 7_566 ? Cl15 Cl16 Cs1 87(3) . . ? Ti2B Cl16 Cs1 90.3(7) . . ? Cs2A Cl16 Cs1 114.6(7) 1_556 . ? Cs2B Cl16 Cs1 116.7(7) 1_556 . ? Cs2B Cl16 Cs1 120.3(7) 7_566 . ? Cl15 Cl16 Cs1 87(3) . 7_565 ? Ti2B Cl16 Cs1 90.3(7) . 7_565 ? Cs2A Cl16 Cs1 114.6(7) 1_556 7_565 ? Cs2B Cl16 Cs1 120.3(7) 1_556 7_565 ? Cs2B Cl16 Cs1 116.7(7) 7_566 7_565 ? Cs1 Cl16 Cs1 7.2(3) . 7_565 ? Ti1 O1 Nb2 132.8(4) . 2_564 ? Ti1 O1 Nb1 136.8(4) . . ? Nb2 O1 Nb1 90.3(2) 2_564 . ? Nb1 O2 Nb4 89.5(2) . . ? Nb1 O2 Ti1 153.3(4) . 2_565 ? Nb4 O2 Ti1 116.3(3) . 2_565 ? Nb2 O3 Nb5 89.4(3) . 2_565 ? Nb2 O3 Ti1 152.7(4) . . ? Nb5 O3 Ti1 113.7(3) 2_565 . ? Ti2A O4 Nb3 155.9(4) . . ? Ti2A O4 Ti2B 17.2(4) . . ? Nb3 O4 Ti2B 152.8(5) . . ? Ti2A O4 Nb6 113.8(4) . . ? Nb3 O4 Nb6 88.9(3) . . ? Ti2B O4 Nb6 116.4(4) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.40 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.673 _refine_diff_density_min -1.610 _refine_diff_density_rms 0.310