Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Francesconi, Grazia' 'Barker, M.' 'Wilson, Claire' _publ_contact_author_name 'Dr Grazia Francesconi' _publ_contact_author_address ; Department of Chemistry The University of Hull Cottingham Road Hull HU6 7RX UNITED KINGDOM ; _publ_contact_author_email 'M.G.FRANCESCONI@CHEM.HULL.AC.UK' _publ_section_title ; Novel ternary N-containing mixed-anion compounds with ionic and covalent features ; data_BaNb _database_code_CSD 183479 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba25 Cl18 N19 Nb5' _chemical_formula_weight 4802.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 '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' 'Nb' 'Nb' -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.5942(13) _cell_length_b 13.5297(14) _cell_length_c 20.635(2) _cell_angle_alpha 89.813(2) _cell_angle_beta 89.590(2) _cell_angle_gamma 87.684(2) _cell_volume 3513.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9574 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 28.2 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.540 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4088 _exptl_absorpt_coefficient_mu 15.227 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.0088 _exptl_absorpt_correction_T_max 0.0417 _exptl_absorpt_process_details 'Bruker XPREP (2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 29386 _diffrn_reflns_av_R_equivalents 0.0406 _diffrn_reflns_av_sigmaI/netI 0.0598 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 28.60 _reflns_number_total 15547 _reflns_number_gt 11728 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART version 5.054 (Bruker, 1998)' _computing_cell_refinement 'Bruker SAINT version 6.02A (Bruker, 2000)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)' _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97; PLATON (Spek, 2000)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0538P)^2^+41.6469P] 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_extinction_coef ? _refine_ls_number_reflns 15547 _refine_ls_number_parameters 612 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0705 _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.1227 _refine_ls_wR_factor_gt 0.1163 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.001 _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 Ba1 Ba -0.54885(7) -0.04111(6) 0.20418(4) 0.02555(19) Uani 1 1 d . . . Ba2 Ba 0.05448(7) 0.44483(6) 0.24857(4) 0.02499(18) Uani 1 1 d . . . Ba3 Ba -0.50041(7) 0.64132(6) 0.26009(4) 0.02288(18) Uani 1 1 d . . . Ba4 Ba -0.52672(7) 0.35633(6) 0.32583(4) 0.02445(18) Uani 1 1 d . . . Ba5 Ba -0.22056(7) 0.91857(6) 0.18368(4) 0.02325(18) Uani 1 1 d . . . Ba6 Ba -0.22060(7) 0.81760(6) 0.44119(4) 0.02379(18) Uani 1 1 d . . . Ba7 Ba -0.34886(7) 0.08877(6) 0.34058(4) 0.02444(18) Uani 1 1 d . . . Ba8 Ba -0.02632(7) 0.94005(6) 0.32680(4) 0.02458(18) Uani 1 1 d . . . Ba9 Ba -0.36669(7) 0.71460(6) 0.10533(4) 0.02407(18) Uani 1 1 d . . . Ba10 Ba -0.15123(7) 0.41608(6) 0.37980(4) 0.02439(18) Uani 1 1 d . . . Ba11 Ba 0.15564(7) 0.44338(7) 0.43910(4) 0.0307(2) Uani 1 1 d . . . Ba12 Ba 0.19385(7) 0.60766(7) 0.08950(4) 0.02474(18) Uani 1 1 d . . . Ba13 Ba 0.13058(7) 0.70009(7) 0.29256(4) 0.02611(19) Uani 1 1 d . . . Ba14 Ba -0.38586(7) 0.57460(6) 0.43350(4) 0.02559(19) Uani 1 1 d . . . Ba15 Ba -0.16816(7) 0.23148(6) 0.19658(4) 0.02400(18) Uani 1 1 d . . . Ba16 Ba -0.70455(7) 0.23192(7) 0.16993(5) 0.0307(2) Uani 1 1 d . . . Ba17 Ba -0.46913(7) 0.41381(6) 0.10102(4) 0.02419(18) Uani 1 1 d . . . Ba18 Ba -0.66419(7) 0.08274(7) 0.35652(5) 0.0285(2) Uani 1 1 d . . . Ba19 Ba -0.55170(8) 0.82522(8) 0.43465(5) 0.0375(2) Uani 1 1 d . . . Ba20 Ba -0.10983(8) 0.18682(7) 0.50405(5) 0.0327(2) Uani 1 1 d . . . Ba21 Ba 0.11727(8) 0.93359(8) 0.12936(5) 0.0355(2) Uani 1 1 d . . . Ba22 Ba -0.18774(7) 0.66692(7) 0.28730(4) 0.02760(19) Uani 1 1 d . . . Ba23 Ba -0.14464(7) 0.52084(6) 0.11731(4) 0.02460(18) Uani 1 1 d . . . Ba24 Ba -0.36800(9) 1.11839(8) 0.04829(5) 0.0374(2) Uani 1 1 d . . . Ba25 Ba -0.07858(9) 0.77632(10) -0.00222(5) 0.0493(3) Uani 1 1 d . . . Nb1 Nb 0.02943(10) 0.36528(10) 0.57728(6) 0.0219(3) Uani 1 1 d . . . Nb2 Nb -0.38139(10) -0.14886(9) 0.31040(6) 0.0202(3) Uani 1 1 d . . . Nb3 Nb -0.02048(10) 0.73445(9) 0.15453(6) 0.0219(3) Uani 1 1 d . . . Nb4 Nb -0.44085(10) 0.19836(9) 0.19939(6) 0.0224(3) Uani 1 1 d . . . Nb5 Nb -0.31089(10) 0.44932(9) 0.23989(6) 0.0200(2) Uani 1 1 d . . . N11 N 0.0164(9) 0.2296(9) 0.6057(6) 0.027(3) Uani 1 1 d . . . N12 N 0.1792(10) 0.3928(9) 0.5661(6) 0.029(3) Uani 1 1 d . . . N13 N -0.0436(10) 0.3727(9) 0.4948(6) 0.028(3) Uani 1 1 d . . . N14 N -0.0292(10) 0.4578(9) 0.6421(6) 0.027(3) Uani 1 1 d . . . N21 N -0.3957(9) -0.2604(9) 0.3697(6) 0.025(3) Uani 1 1 d . . . N22 N -0.3952(9) -0.1908(9) 0.2214(6) 0.028(3) Uani 1 1 d . . . N23 N -0.4947(9) -0.0535(8) 0.3324(5) 0.020(2) Uani 1 1 d . . . N24 N -0.2435(9) -0.0893(9) 0.3213(6) 0.025(3) Uani 1 1 d . . . N31 N 0.0371(9) 0.6057(9) 0.1832(6) 0.025(3) Uani 1 1 d . . . N32 N 0.0697(9) 0.7680(9) 0.0835(6) 0.024(3) Uani 1 1 d . . . N33 N -0.1622(10) 0.7277(9) 0.1178(6) 0.028(3) Uani 1 1 d . . . N34 N -0.0084(10) 0.8389(9) 0.2189(6) 0.029(3) Uani 1 1 d . . . N41 N -0.5091(9) 0.2211(9) 0.1192(6) 0.025(3) Uani 1 1 d . . . N42 N -0.3305(9) 0.0988(8) 0.1878(6) 0.027(3) Uani 1 1 d . . . N43 N -0.5472(11) 0.1734(10) 0.2666(6) 0.031(3) Uani 1 1 d . . . N44 N -0.3755(10) 0.3228(8) 0.2235(6) 0.026(3) Uani 1 1 d . . . N51 N -0.3531(9) 0.5434(8) 0.1744(6) 0.024(3) Uani 1 1 d . . . N52 N -0.1570(9) 0.4281(9) 0.2398(6) 0.024(3) Uani 1 1 d . . . N53 N -0.3692(10) 0.4957(9) 0.3198(6) 0.024(3) Uani 1 1 d . . . Cl1 Cl -0.6679(3) 0.4694(3) 0.20564(19) 0.0307(8) Uani 1 1 d . . . Cl2 Cl -0.2303(3) 0.3162(3) 0.05954(17) 0.0291(8) Uani 1 1 d . . . Cl3 Cl -0.1120(3) 0.1719(3) 0.34181(18) 0.0296(8) Uani 1 1 d . . . Cl4 Cl -0.3355(3) 0.2859(3) 0.44200(19) 0.0364(9) Uani 1 1 d . . . Cl5 Cl -0.2731(4) 0.6164(3) -0.0314(2) 0.0460(11) Uani 1 1 d . . . Cl6 Cl -0.6943(3) -0.2294(3) 0.18632(19) 0.0312(8) Uani 1 1 d . . . Cl7 Cl -0.7654(4) 0.8668(4) 0.3686(2) 0.0453(11) Uani 1 1 d . . . Cl8 Cl -0.4700(4) -0.0840(3) 0.06574(19) 0.0385(9) Uani 1 1 d . . . Cl9 Cl -0.5652(3) 0.6221(3) 0.04775(19) 0.0334(8) Uani 1 1 d . . . Cl10 Cl 0.2144(3) 0.2969(3) 0.32170(19) 0.0341(8) Uani 1 1 d . . . Cl11 Cl -0.0893(4) 1.0535(4) 0.0796(3) 0.0559(13) Uani 1 1 d . . . Cl12 Cl 0.2623(4) 1.0739(4) 0.0573(3) 0.0536(13) Uani 1 1 d . . . Cl13 Cl -0.6127(3) 0.2559(3) 0.45396(19) 0.0408(10) Uani 1 1 d . . . Cl14 Cl -0.6490(8) 0.9969(5) 0.5109(3) 0.108(3) Uani 1 1 d . . . Cl15 Cl -0.6334(4) 0.5620(5) 0.3969(3) 0.0672(17) Uani 1 1 d . . . Cl16 Cl 0.0961(5) 0.0622(5) 0.4482(3) 0.041(2) Uani 0.642(12) 1 d P . . Cl17 Cl 0.0529(4) 0.2868(6) 0.1431(3) 0.085(2) Uani 1 1 d . . . Cl18 Cl 0.1923(5) 1.0505(4) 0.2425(2) 0.0518(18) Uani 0.862(13) 1 d P . . Cl19 Cl 0.0000 0.5000 0.0000 0.098(4) Uani 1 2 d S . . 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 Ba1 0.0249(4) 0.0236(4) 0.0281(5) -0.0016(3) -0.0032(3) 0.0008(3) Ba2 0.0257(4) 0.0247(4) 0.0244(4) 0.0018(3) -0.0003(3) 0.0014(3) Ba3 0.0223(4) 0.0206(4) 0.0257(4) 0.0005(3) -0.0006(3) -0.0015(3) Ba4 0.0259(4) 0.0210(4) 0.0266(4) -0.0006(3) 0.0019(3) -0.0022(3) Ba5 0.0236(4) 0.0214(4) 0.0247(4) 0.0002(3) 0.0019(3) -0.0012(3) Ba6 0.0261(4) 0.0236(4) 0.0217(4) 0.0004(3) -0.0002(3) -0.0006(3) Ba7 0.0256(4) 0.0214(4) 0.0264(4) -0.0003(3) -0.0020(3) -0.0019(3) Ba8 0.0261(4) 0.0225(4) 0.0252(4) 0.0002(3) -0.0026(3) -0.0017(3) Ba9 0.0244(4) 0.0234(4) 0.0243(4) -0.0003(3) -0.0025(3) -0.0002(3) Ba10 0.0260(4) 0.0242(4) 0.0230(4) 0.0027(3) -0.0004(3) -0.0019(3) Ba11 0.0292(5) 0.0403(5) 0.0221(4) 0.0067(4) -0.0010(4) 0.0020(4) Ba12 0.0240(4) 0.0278(5) 0.0223(4) 0.0006(3) 0.0025(3) 0.0004(3) Ba13 0.0269(4) 0.0279(5) 0.0237(4) 0.0004(3) 0.0027(3) -0.0039(3) Ba14 0.0284(4) 0.0253(5) 0.0234(4) 0.0015(3) -0.0002(3) -0.0043(3) Ba15 0.0260(4) 0.0219(4) 0.0240(4) 0.0014(3) 0.0004(3) -0.0004(3) Ba16 0.0262(5) 0.0307(5) 0.0352(5) -0.0021(4) -0.0021(4) -0.0033(4) Ba17 0.0272(4) 0.0228(4) 0.0227(4) 0.0002(3) -0.0016(3) -0.0017(3) Ba18 0.0287(5) 0.0251(5) 0.0317(5) -0.0031(4) 0.0021(4) -0.0006(3) Ba19 0.0402(6) 0.0328(5) 0.0383(6) 0.0072(4) 0.0181(4) 0.0089(4) Ba20 0.0363(5) 0.0384(5) 0.0244(5) 0.0057(4) -0.0068(4) -0.0136(4) Ba21 0.0327(5) 0.0344(5) 0.0400(6) 0.0007(4) 0.0046(4) -0.0085(4) Ba22 0.0296(5) 0.0268(5) 0.0263(5) -0.0004(4) -0.0006(4) 0.0001(4) Ba23 0.0268(4) 0.0250(4) 0.0222(4) -0.0011(3) 0.0022(3) -0.0031(3) Ba24 0.0503(6) 0.0365(6) 0.0262(5) -0.0046(4) 0.0020(4) -0.0106(5) Ba25 0.0443(6) 0.0824(9) 0.0222(5) 0.0117(5) -0.0057(4) -0.0172(6) Nb1 0.0218(6) 0.0252(7) 0.0187(6) 0.0012(5) -0.0016(5) -0.0015(5) Nb2 0.0208(6) 0.0202(6) 0.0197(6) 0.0006(5) 0.0004(5) -0.0010(5) Nb3 0.0230(6) 0.0225(6) 0.0201(6) 0.0015(5) 0.0009(5) 0.0002(5) Nb4 0.0241(6) 0.0196(6) 0.0235(6) 0.0004(5) 0.0010(5) -0.0013(5) Nb5 0.0217(6) 0.0180(6) 0.0204(6) 0.0011(5) -0.0008(5) -0.0006(5) N11 0.020(6) 0.030(7) 0.030(7) -0.004(5) -0.005(5) 0.000(5) N12 0.036(7) 0.027(7) 0.024(6) 0.001(5) 0.004(5) -0.008(5) N13 0.027(7) 0.033(7) 0.024(6) 0.004(5) -0.001(5) -0.008(5) N14 0.033(7) 0.027(7) 0.021(6) -0.001(5) -0.005(5) 0.004(5) N21 0.021(6) 0.026(6) 0.028(7) 0.003(5) 0.003(5) -0.002(5) N22 0.024(6) 0.025(7) 0.035(7) 0.005(5) -0.003(5) 0.000(5) N23 0.023(6) 0.018(6) 0.019(6) -0.003(4) -0.005(5) 0.001(4) N24 0.023(6) 0.023(6) 0.028(7) -0.001(5) 0.000(5) 0.005(5) N31 0.028(6) 0.019(6) 0.029(7) 0.000(5) 0.000(5) -0.001(5) N32 0.016(6) 0.037(7) 0.018(6) 0.001(5) 0.005(5) -0.002(5) N33 0.028(6) 0.020(6) 0.035(7) 0.005(5) 0.009(5) -0.006(5) N34 0.028(7) 0.022(6) 0.036(7) -0.002(5) 0.001(6) -0.002(5) N41 0.026(6) 0.029(7) 0.021(6) 0.007(5) -0.007(5) -0.006(5) N42 0.021(6) 0.015(6) 0.045(8) -0.002(5) 0.002(5) -0.004(5) N43 0.039(8) 0.031(7) 0.024(7) 0.001(5) -0.006(6) 0.004(6) N44 0.036(7) 0.016(6) 0.024(6) -0.008(5) -0.003(5) 0.003(5) N51 0.030(6) 0.014(6) 0.029(7) 0.005(5) 0.006(5) 0.000(5) N52 0.024(6) 0.024(6) 0.025(6) 0.002(5) -0.005(5) 0.004(5) N53 0.033(7) 0.021(6) 0.020(6) -0.004(5) -0.004(5) -0.003(5) Cl1 0.0314(19) 0.0280(19) 0.033(2) 0.0025(15) -0.0025(15) -0.0024(15) Cl2 0.0346(19) 0.0270(19) 0.0256(18) 0.0016(14) -0.0004(15) 0.0005(15) Cl3 0.0329(19) 0.0250(18) 0.0308(19) 0.0018(14) 0.0008(15) -0.0023(14) Cl4 0.035(2) 0.045(2) 0.030(2) 0.0059(17) 0.0016(16) -0.0091(17) Cl5 0.044(2) 0.044(3) 0.051(3) -0.010(2) 0.008(2) -0.0045(19) Cl6 0.0287(19) 0.031(2) 0.034(2) 0.0003(16) -0.0043(15) -0.0039(15) Cl7 0.046(2) 0.055(3) 0.037(2) -0.002(2) 0.0053(19) -0.025(2) Cl8 0.057(3) 0.028(2) 0.029(2) 0.0037(16) -0.0010(18) 0.0059(18) Cl9 0.0301(19) 0.039(2) 0.032(2) -0.0017(16) 0.0007(15) -0.0001(16) Cl10 0.036(2) 0.033(2) 0.033(2) 0.0034(16) -0.0035(16) 0.0054(16) Cl11 0.046(3) 0.053(3) 0.068(3) 0.027(2) 0.016(2) 0.010(2) Cl12 0.055(3) 0.043(3) 0.064(3) -0.017(2) 0.028(2) -0.019(2) Cl13 0.045(2) 0.058(3) 0.0214(18) -0.0040(18) 0.0028(17) -0.022(2) Cl14 0.220(9) 0.070(4) 0.027(3) -0.006(3) 0.000(4) 0.082(5) Cl15 0.042(3) 0.078(4) 0.082(4) -0.036(3) 0.021(3) -0.016(3) Cl16 0.041(4) 0.037(4) 0.043(4) -0.007(3) -0.010(3) 0.002(3) Cl17 0.028(2) 0.159(7) 0.067(4) -0.069(4) 0.011(2) -0.013(3) Cl18 0.075(4) 0.050(3) 0.033(3) 0.007(2) -0.015(3) -0.030(3) Cl19 0.071(5) 0.179(11) 0.050(5) -0.058(6) 0.035(4) -0.062(6) _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 Ba1 N23 2.740(11) . ? Ba1 N22 2.768(12) . ? Ba1 Cl8 3.067(4) . ? Ba1 N43 3.180(13) . ? Ba1 Cl6 3.221(4) . ? Ba1 N42 3.415(11) . ? Ba2 N31 2.560(12) . ? Ba2 N14 2.627(12) 2_566 ? Ba2 N52 2.689(12) . ? Ba2 Cl17 3.057(5) . ? Ba2 Cl10 3.168(4) . ? Ba2 Cl1 3.629(4) 1_655 ? Ba3 N22 2.787(12) 1_565 ? Ba3 N53 2.807(12) . ? Ba3 N51 2.845(12) . ? Ba3 N21 2.970(12) 1_565 ? Ba3 Cl6 3.321(4) 1_565 ? Ba3 Cl1 3.402(4) . ? Ba4 N43 2.786(13) . ? Ba4 N53 2.794(12) . ? Ba4 N44 2.859(12) . ? Ba4 Cl13 3.172(4) . ? Ba4 Cl15 3.376(5) . ? Ba4 Cl1 3.387(4) . ? Ba5 N42 2.756(12) 1_565 ? Ba5 N22 2.804(12) 1_565 ? Ba5 N24 2.854(12) 1_565 ? Ba5 N34 2.935(13) . ? Ba5 N33 2.986(12) . ? Ba5 Cl11 3.294(5) . ? Ba6 N24 2.784(12) 1_565 ? Ba6 N11 2.792(12) 2_566 ? Ba6 N12 2.878(13) 2_566 ? Ba6 N21 2.898(12) 1_565 ? Ba6 Cl14 3.103(5) 2_476 ? Ba6 Cl13 3.189(4) 2_466 ? Ba7 N23 2.720(11) . ? Ba7 N24 2.732(11) . ? Ba7 N43 3.114(13) . ? Ba7 N42 3.162(13) . ? Ba7 Cl3 3.230(4) . ? Ba7 Cl14 3.273(6) 2_466 ? Ba8 N34 2.621(13) . ? Ba8 N11 2.680(13) 2_566 ? Ba8 N24 2.782(12) 1_565 ? Ba8 Cl3 3.290(4) 1_565 ? Ba8 Cl16 3.416(7) 1_565 ? Ba8 Cl7 3.506(5) 1_655 ? Ba9 N33 2.604(12) . ? Ba9 N51 2.716(11) . ? Ba9 N22 2.735(13) 1_565 ? Ba9 Cl8 3.082(4) 1_565 ? Ba9 Cl9 3.088(4) . ? Ba9 Cl5 3.312(5) . ? Ba10 N13 2.790(12) . ? Ba10 N12 2.828(13) 2_566 ? Ba10 N52 2.894(12) . ? Ba10 N14 2.928(13) 2_566 ? Ba10 N53 3.167(12) . ? Ba10 Cl4 3.227(4) . ? Ba11 N14 2.643(12) 2_566 ? Ba11 N12 2.721(12) . ? Ba11 N13 2.945(12) . ? Ba11 N13 3.123(13) 2_566 ? Ba11 Cl10 3.198(4) . ? Ba11 Cl15 3.270(5) 1_655 ? Ba12 N32 2.625(12) . ? Ba12 N31 2.754(12) . ? Ba12 Cl9 3.162(4) 1_655 ? Ba12 Cl2 3.275(4) 2_565 ? Ba12 Cl6 3.340(4) 1_665 ? Ba12 Cl5 3.374(5) 2_565 ? Ba13 N14 2.861(13) 2_566 ? Ba13 N31 2.879(12) . ? Ba13 N11 2.925(12) 2_566 ? Ba13 N34 2.943(13) . ? Ba13 Cl7 3.091(4) 1_655 ? Ba13 Cl6 3.266(4) 1_665 ? Ba14 N53 2.585(11) . ? Ba14 N21 2.588(12) 1_565 ? Ba14 N12 2.657(13) 2_566 ? Ba14 Cl15 3.225(5) . ? Ba14 Cl13 3.268(4) 2_466 ? Ba15 N42 2.782(11) . ? Ba15 N52 2.818(12) . ? Ba15 N44 2.894(12) . ? Ba15 Cl17 3.106(5) . ? Ba15 Cl2 3.140(4) . ? Ba15 Cl3 3.178(4) . ? Ba16 N41 2.667(12) . ? Ba16 N43 2.907(13) . ? Ba16 Cl17 3.167(6) 1_455 ? Ba16 Cl18 3.188(5) 1_445 ? Ba16 Cl12 3.204(5) 1_445 ? Ba16 Cl1 3.349(4) . ? Ba17 N41 2.699(12) . ? Ba17 N51 2.785(12) . ? Ba17 N44 3.033(12) . ? Ba17 Cl9 3.134(4) 2_465 ? Ba17 Cl9 3.216(4) . ? Ba17 Cl2 3.343(4) . ? Ba18 N43 2.685(13) . ? Ba18 N23 2.806(11) . ? Ba18 Cl18 3.020(5) 1_445 ? Ba18 Cl13 3.183(4) . ? Ba18 Cl7 3.242(4) 1_545 ? Ba18 Cl10 3.301(4) 1_455 ? Ba19 N21 2.605(12) 1_565 ? Ba19 N23 2.777(12) 1_565 ? Ba19 Cl14 3.023(5) . ? Ba19 Cl7 3.057(5) . ? Ba19 Cl13 3.262(5) 2_466 ? Ba19 Cl4 3.294(4) 2_466 ? Ba20 N13 2.687(12) . ? Ba20 N11 2.718(12) . ? Ba20 Cl7 3.151(4) 2_466 ? Ba20 Cl16 3.243(7) . ? Ba20 Cl4 3.354(4) . ? Ba20 Cl3 3.355(4) . ? Ba21 N32 2.531(12) . ? Ba21 N34 2.768(13) . ? Ba21 Cl18 3.004(5) . ? Ba21 Cl12 3.062(5) . ? Ba21 Cl11 3.185(5) . ? Ba21 Cl6 3.388(4) 1_665 ? Ba22 N12 3.131(12) 2_566 ? Ba22 N21 3.234(11) 1_565 ? Ba22 N53 3.381(12) . ? Ba22 N52 3.386(12) . ? Ba22 N24 3.419(12) 1_565 ? Ba22 N11 3.439(12) 2_566 ? Ba23 N33 2.799(12) . ? Ba23 N52 2.825(12) . ? Ba23 N51 2.875(12) . ? Ba23 N31 2.945(12) . ? Ba23 Cl19 3.0262(9) . ? Ba23 Cl2 3.245(4) . ? Ba24 N41 2.646(13) 1_565 ? Ba24 N42 2.931(13) 1_565 ? Ba24 Cl8 3.091(4) 1_565 ? Ba24 Cl8 3.173(4) 2_465 ? Ba24 Cl2 3.257(4) 1_565 ? Ba24 Cl12 3.606(5) 2_575 ? Ba25 N32 2.580(12) . ? Ba25 N33 2.771(12) . ? Ba25 Cl17 3.043(5) 2_565 ? Ba25 Cl12 3.224(6) 2_575 ? Ba25 Cl5 3.392(5) . ? Ba25 Cl11 3.555(5) 2_575 ? Nb1 N11 1.938(13) . ? Nb1 N13 1.941(12) . ? Nb1 N12 1.950(13) . ? Nb1 N14 1.955(12) . ? Nb2 N22 1.934(13) . ? Nb2 N23 1.937(11) . ? Nb2 N21 1.952(12) . ? Nb2 N24 1.959(12) . ? Nb3 N32 1.911(11) . ? Nb3 N33 1.950(13) . ? Nb3 N31 1.951(12) . ? Nb3 N34 1.954(13) . ? Nb4 N41 1.890(12) . ? Nb4 N42 1.910(12) . ? Nb4 N43 1.959(13) . ? Nb4 N44 1.970(12) . ? Nb5 N53 1.898(12) . ? Nb5 N51 1.917(12) . ? Nb5 N52 1.948(12) . ? Nb5 N44 1.957(12) . ? N11 Ba8 2.680(13) 2_566 ? N11 Ba6 2.792(12) 2_566 ? N11 Ba13 2.925(12) 2_566 ? N12 Ba14 2.657(13) 2_566 ? N12 Ba10 2.828(12) 2_566 ? N12 Ba6 2.878(13) 2_566 ? N12 Ba22 3.131(12) 2_566 ? N13 Ba11 3.123(13) 2_566 ? N14 Ba2 2.627(12) 2_566 ? N14 Ba11 2.643(12) 2_566 ? N14 Ba13 2.861(13) 2_566 ? N14 Ba10 2.928(13) 2_566 ? N21 Ba14 2.588(12) 1_545 ? N21 Ba19 2.605(12) 1_545 ? N21 Ba6 2.898(12) 1_545 ? N21 Ba3 2.970(12) 1_545 ? N22 Ba9 2.735(13) 1_545 ? N22 Ba3 2.787(12) 1_545 ? N22 Ba5 2.804(12) 1_545 ? N23 Ba19 2.777(11) 1_545 ? N24 Ba8 2.782(12) 1_545 ? N24 Ba6 2.784(12) 1_545 ? N24 Ba5 2.854(12) 1_545 ? N41 Ba24 2.646(13) 1_545 ? N42 Ba5 2.756(12) 1_545 ? N42 Ba24 2.931(13) 1_545 ? Cl1 Ba12 3.470(4) 1_455 ? Cl1 Ba2 3.629(4) 1_455 ? Cl2 Ba24 3.257(4) 1_545 ? Cl2 Ba12 3.275(4) 2_565 ? Cl3 Ba8 3.290(4) 1_545 ? Cl4 Ba19 3.294(4) 2_466 ? Cl5 Ba12 3.374(5) 2_565 ? Cl5 Ba16 3.519(5) 2_465 ? Cl5 Ba17 3.598(5) 2_465 ? Cl6 Ba13 3.266(4) 1_445 ? Cl6 Ba3 3.321(4) 1_545 ? Cl6 Ba12 3.340(4) 1_445 ? Cl6 Ba21 3.388(4) 1_445 ? Cl7 Ba13 3.091(4) 1_455 ? Cl7 Ba20 3.151(4) 2_466 ? Cl7 Ba18 3.242(4) 1_565 ? Cl7 Ba8 3.506(5) 1_455 ? Cl8 Ba9 3.082(4) 1_545 ? Cl8 Ba24 3.091(4) 1_545 ? Cl8 Ba24 3.173(4) 2_465 ? Cl9 Ba17 3.134(4) 2_465 ? Cl9 Ba12 3.162(4) 1_455 ? Cl10 Ba18 3.301(4) 1_655 ? Cl10 Ba4 3.391(4) 1_655 ? Cl10 Ba16 3.395(4) 1_655 ? Cl11 Ba15 3.525(6) 1_565 ? Cl11 Ba25 3.555(5) 2_575 ? Cl12 Ba16 3.204(5) 1_665 ? Cl12 Ba25 3.224(6) 2_575 ? Cl12 Ba24 3.606(5) 2_575 ? Cl13 Ba6 3.189(4) 2_466 ? Cl13 Ba19 3.262(5) 2_466 ? Cl13 Ba14 3.268(4) 2_466 ? Cl14 Ba6 3.103(5) 2_476 ? Cl14 Ba7 3.273(6) 2_466 ? Cl14 Ba18 3.392(6) 1_565 ? Cl15 Ba11 3.270(5) 1_455 ? Cl16 Ba6 3.255(6) 2_566 ? Cl16 Ba8 3.416(6) 1_545 ? Cl16 Ba20 3.505(7) 2_556 ? Cl17 Ba25 3.043(5) 2_565 ? Cl17 Ba16 3.167(6) 1_655 ? Cl18 Ba18 3.020(5) 1_665 ? Cl18 Ba16 3.188(5) 1_665 ? Cl18 Ba1 3.526(7) 1_665 ? Cl19 Ba23 3.0262(9) 2_565 ? Cl19 Ba12 3.4442(9) 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 N23 Ba1 N22 70.3(4) . . ? N23 Ba1 Cl8 144.1(2) . . ? N22 Ba1 Cl8 76.8(3) . . ? N23 Ba1 N43 69.5(3) . . ? N22 Ba1 N43 125.7(3) . . ? Cl8 Ba1 N43 122.6(3) . . ? N23 Ba1 Cl6 102.5(2) . . ? N22 Ba1 Cl6 80.8(3) . . ? Cl8 Ba1 Cl6 85.86(11) . . ? N43 Ba1 Cl6 142.8(3) . . ? N23 Ba1 N42 85.3(3) . . ? N22 Ba1 N42 82.1(3) . . ? Cl8 Ba1 N42 76.0(2) . . ? N43 Ba1 N42 59.8(3) . . ? Cl6 Ba1 N42 157.5(2) . . ? N31 Ba2 N14 91.1(4) . 2_566 ? N31 Ba2 N52 88.9(4) . . ? N14 Ba2 N52 90.3(4) 2_566 . ? N31 Ba2 Cl17 102.5(3) . . ? N14 Ba2 Cl17 163.9(3) 2_566 . ? N52 Ba2 Cl17 81.6(3) . . ? N31 Ba2 Cl10 145.0(3) . . ? N14 Ba2 Cl10 88.1(3) 2_566 . ? N52 Ba2 Cl10 126.1(3) . . ? Cl17 Ba2 Cl10 85.53(16) . . ? N31 Ba2 Cl1 81.2(3) . 1_655 ? N14 Ba2 Cl1 104.8(3) 2_566 1_655 ? N52 Ba2 Cl1 162.0(3) . 1_655 ? Cl17 Ba2 Cl1 85.90(11) . 1_655 ? Cl10 Ba2 Cl1 65.23(10) . 1_655 ? N22 Ba3 N53 114.2(4) 1_565 . ? N22 Ba3 N51 83.3(3) 1_565 . ? N53 Ba3 N51 65.9(3) . . ? N22 Ba3 N21 67.4(3) 1_565 1_565 ? N53 Ba3 N21 73.6(3) . 1_565 ? N51 Ba3 N21 112.9(3) . 1_565 ? N22 Ba3 Cl6 78.8(3) 1_565 1_565 ? N53 Ba3 Cl6 166.6(2) . 1_565 ? N51 Ba3 Cl6 114.3(3) . 1_565 ? N21 Ba3 Cl6 116.6(2) 1_565 1_565 ? N22 Ba3 Cl1 142.3(3) 1_565 . ? N53 Ba3 Cl1 91.8(2) . . ? N51 Ba3 Cl1 83.3(3) . . ? N21 Ba3 Cl1 149.6(2) 1_565 . ? Cl6 Ba3 Cl1 75.01(9) 1_565 . ? N43 Ba4 N53 132.6(4) . . ? N43 Ba4 N44 67.6(4) . . ? N53 Ba4 N44 66.0(3) . . ? N43 Ba4 Cl13 86.6(3) . . ? N53 Ba4 Cl13 125.7(2) . . ? N44 Ba4 Cl13 141.1(3) . . ? N43 Ba4 Cl15 151.2(3) . . ? N53 Ba4 Cl15 74.3(3) . . ? N44 Ba4 Cl15 133.7(3) . . ? Cl13 Ba4 Cl15 82.02(14) . . ? N43 Ba4 Cl1 90.6(3) . . ? N53 Ba4 Cl1 92.4(3) . . ? N44 Ba4 Cl1 82.3(3) . . ? Cl13 Ba4 Cl1 128.38(11) . . ? Cl15 Ba4 Cl1 76.27(14) . . ? N42 Ba5 N22 94.7(3) 1_565 1_565 ? N42 Ba5 N24 87.4(4) 1_565 1_565 ? N22 Ba5 N24 68.2(4) 1_565 1_565 ? N42 Ba5 N34 137.3(3) 1_565 . ? N22 Ba5 N34 117.4(4) 1_565 . ? N24 Ba5 N34 80.0(3) 1_565 . ? N42 Ba5 N33 151.2(4) 1_565 . ? N22 Ba5 N33 80.7(3) 1_565 . ? N24 Ba5 N33 116.3(3) 1_565 . ? N34 Ba5 N33 67.0(3) . . ? N42 Ba5 Cl11 77.0(3) 1_565 . ? N22 Ba5 Cl11 152.8(3) 1_565 . ? N24 Ba5 Cl11 135.8(3) 1_565 . ? N34 Ba5 Cl11 84.1(3) . . ? N33 Ba5 Cl11 94.2(2) . . ? N24 Ba6 N11 83.0(4) 1_565 2_566 ? N24 Ba6 N12 114.3(3) 1_565 2_566 ? N11 Ba6 N12 68.1(4) 2_566 2_566 ? N24 Ba6 N21 68.9(3) 1_565 1_565 ? N11 Ba6 N21 116.7(3) 2_566 1_565 ? N12 Ba6 N21 73.9(4) 2_566 1_565 ? N24 Ba6 Cl14 82.8(3) 1_565 2_476 ? N11 Ba6 Cl14 138.2(3) 2_566 2_476 ? N12 Ba6 Cl14 152.4(3) 2_566 2_476 ? N21 Ba6 Cl14 94.2(3) 1_565 2_476 ? N24 Ba6 Cl13 132.9(3) 1_565 2_466 ? N11 Ba6 Cl13 140.3(3) 2_566 2_466 ? N12 Ba6 Cl13 79.8(3) 2_566 2_466 ? N21 Ba6 Cl13 73.3(2) 1_565 2_466 ? Cl14 Ba6 Cl13 72.86(18) 2_476 2_466 ? N23 Ba7 N24 71.6(3) . . ? N23 Ba7 N43 70.8(3) . . ? N24 Ba7 N43 127.3(3) . . ? N23 Ba7 N42 90.8(3) . . ? N24 Ba7 N42 81.9(3) . . ? N43 Ba7 N42 63.3(3) . . ? N23 Ba7 Cl3 155.1(2) . . ? N24 Ba7 Cl3 83.5(3) . . ? N43 Ba7 Cl3 128.2(3) . . ? N42 Ba7 Cl3 86.0(2) . . ? N23 Ba7 Cl14 78.4(3) . 2_466 ? N24 Ba7 Cl14 80.4(3) . 2_466 ? N43 Ba7 Cl14 125.1(3) . 2_466 ? N42 Ba7 Cl14 161.5(2) . 2_466 ? Cl3 Ba7 Cl14 97.4(2) . 2_466 ? N34 Ba8 N11 89.6(4) . 2_566 ? N34 Ba8 N24 87.1(4) . 1_565 ? N11 Ba8 N24 85.1(4) 2_566 1_565 ? N34 Ba8 Cl3 126.6(3) . 1_565 ? N11 Ba8 Cl3 140.3(3) 2_566 1_565 ? N24 Ba8 Cl3 81.6(3) 1_565 1_565 ? N34 Ba8 Cl16 148.1(3) . 1_565 ? N11 Ba8 Cl16 91.5(3) 2_566 1_565 ? N24 Ba8 Cl16 124.8(3) 1_565 1_565 ? Cl3 Ba8 Cl16 66.80(13) 1_565 1_565 ? N34 Ba8 Cl7 90.4(3) . 1_655 ? N11 Ba8 Cl7 67.5(3) 2_566 1_655 ? N24 Ba8 Cl7 152.5(3) 1_565 1_655 ? Cl3 Ba8 Cl7 120.87(10) 1_565 1_655 ? Cl16 Ba8 Cl7 60.98(13) 1_565 1_655 ? N33 Ba9 N51 88.5(4) . . ? N33 Ba9 N22 89.2(4) . 1_565 ? N51 Ba9 N22 86.8(4) . 1_565 ? N33 Ba9 Cl8 110.6(3) . 1_565 ? N51 Ba9 Cl8 154.5(3) . 1_565 ? N22 Ba9 Cl8 77.0(3) 1_565 1_565 ? N33 Ba9 Cl9 152.7(3) . . ? N51 Ba9 Cl9 83.3(3) . . ? N22 Ba9 Cl9 116.1(3) 1_565 . ? Cl8 Ba9 Cl9 86.23(12) 1_565 . ? N33 Ba9 Cl5 77.3(3) . . ? N51 Ba9 Cl5 95.3(3) . . ? N22 Ba9 Cl5 166.3(3) 1_565 . ? Cl8 Ba9 Cl5 105.06(12) 1_565 . ? Cl9 Ba9 Cl5 77.58(11) . . ? N13 Ba10 N12 84.0(4) . 2_566 ? N13 Ba10 N52 151.0(3) . . ? N12 Ba10 N52 110.1(3) 2_566 . ? N13 Ba10 N14 82.3(3) . 2_566 ? N12 Ba10 N14 66.2(3) 2_566 2_566 ? N52 Ba10 N14 80.7(3) . 2_566 ? N13 Ba10 N53 144.7(3) . . ? N12 Ba10 N53 76.8(3) 2_566 . ? N52 Ba10 N53 64.3(3) . . ? N14 Ba10 N53 115.2(3) 2_566 . ? N13 Ba10 Cl4 84.6(3) . . ? N12 Ba10 Cl4 106.1(3) 2_566 . ? N52 Ba10 Cl4 113.8(2) . . ? N14 Ba10 Cl4 165.4(2) 2_566 . ? N53 Ba10 Cl4 73.0(2) . . ? N14 Ba11 N12 142.9(4) 2_566 . ? N14 Ba11 N13 84.5(4) 2_566 . ? N12 Ba11 N13 68.6(4) . . ? N14 Ba11 N13 68.3(3) 2_566 2_566 ? N12 Ba11 N13 79.7(4) . 2_566 ? N13 Ba11 N13 74.2(4) . 2_566 ? N14 Ba11 Cl10 87.2(3) 2_566 . ? N12 Ba11 Cl10 123.6(3) . . ? N13 Ba11 Cl10 105.5(3) . . ? N13 Ba11 Cl10 155.5(2) 2_566 . ? N14 Ba11 Cl15 94.1(3) 2_566 1_655 ? N12 Ba11 Cl15 106.8(3) . 1_655 ? N13 Ba11 Cl15 167.9(3) . 1_655 ? N13 Ba11 Cl15 94.1(2) 2_566 1_655 ? Cl10 Ba11 Cl15 86.32(12) . 1_655 ? N32 Ba12 N31 68.8(3) . . ? N32 Ba12 Cl9 118.5(3) . 1_655 ? N31 Ba12 Cl9 151.1(3) . 1_655 ? N32 Ba12 Cl2 77.4(3) . 2_565 ? N31 Ba12 Cl2 140.0(3) . 2_565 ? Cl9 Ba12 Cl2 65.47(10) 1_655 2_565 ? N32 Ba12 Cl6 74.8(3) . 1_665 ? N31 Ba12 Cl6 84.7(3) . 1_665 ? Cl9 Ba12 Cl6 71.82(10) 1_655 1_665 ? Cl2 Ba12 Cl6 106.83(10) 2_565 1_665 ? N32 Ba12 Cl5 150.4(3) . 2_565 ? N31 Ba12 Cl5 115.2(3) . 2_565 ? Cl9 Ba12 Cl5 73.23(11) 1_655 2_565 ? Cl2 Ba12 Cl5 84.78(11) 2_565 2_565 ? Cl6 Ba12 Cl5 133.67(11) 1_665 2_565 ? N14 Ba13 N31 80.4(3) 2_566 . ? N14 Ba13 N11 67.3(3) 2_566 2_566 ? N31 Ba13 N11 116.3(3) . 2_566 ? N14 Ba13 N34 116.5(3) 2_566 . ? N31 Ba13 N34 68.3(3) . . ? N11 Ba13 N34 79.1(4) 2_566 . ? N14 Ba13 Cl7 121.4(3) 2_566 1_655 ? N31 Ba13 Cl7 157.0(3) . 1_655 ? N11 Ba13 Cl7 71.2(2) 2_566 1_655 ? N34 Ba13 Cl7 93.4(3) . 1_655 ? N14 Ba13 Cl6 148.7(3) 2_566 1_665 ? N31 Ba13 Cl6 84.1(2) . 1_665 ? N11 Ba13 Cl6 143.7(3) 2_566 1_665 ? N34 Ba13 Cl6 81.9(3) . 1_665 ? Cl7 Ba13 Cl6 79.46(10) 1_655 1_665 ? N53 Ba14 N21 84.0(4) . 1_565 ? N53 Ba14 N12 90.8(4) . 2_566 ? N21 Ba14 N12 82.9(4) 1_565 2_566 ? N53 Ba14 Cl15 79.7(3) . . ? N21 Ba14 Cl15 84.9(3) 1_565 . ? N12 Ba14 Cl15 165.2(3) 2_566 . ? N53 Ba14 Cl13 159.3(3) . 2_466 ? N21 Ba14 Cl13 75.9(3) 1_565 2_466 ? N12 Ba14 Cl13 81.6(3) 2_566 2_466 ? Cl15 Ba14 Cl13 103.35(12) . 2_466 ? N42 Ba15 N52 134.3(3) . . ? N42 Ba15 N44 67.4(3) . . ? N52 Ba15 N44 67.4(3) . . ? N42 Ba15 Cl17 145.0(3) . . ? N52 Ba15 Cl17 78.7(3) . . ? N44 Ba15 Cl17 139.8(3) . . ? N42 Ba15 Cl2 89.5(3) . . ? N52 Ba15 Cl2 88.0(2) . . ? N44 Ba15 Cl2 78.8(3) . . ? Cl17 Ba15 Cl2 79.10(15) . . ? N42 Ba15 Cl3 93.8(3) . . ? N52 Ba15 Cl3 85.3(2) . . ? N44 Ba15 Cl3 96.9(3) . . ? Cl17 Ba15 Cl3 101.39(15) . . ? Cl2 Ba15 Cl3 173.06(10) . . ? N41 Ba16 N43 68.6(4) . . ? N41 Ba16 Cl17 145.3(3) . 1_455 ? N43 Ba16 Cl17 146.0(3) . 1_455 ? N41 Ba16 Cl18 122.8(3) . 1_445 ? N43 Ba16 Cl18 76.4(3) . 1_445 ? Cl17 Ba16 Cl18 81.10(19) 1_455 1_445 ? N41 Ba16 Cl12 80.0(3) . 1_445 ? N43 Ba16 Cl12 115.3(3) . 1_445 ? Cl17 Ba16 Cl12 82.76(14) 1_455 1_445 ? Cl18 Ba16 Cl12 75.92(13) 1_445 1_445 ? N41 Ba16 Cl1 88.7(3) . . ? N43 Ba16 Cl1 89.3(3) . . ? Cl17 Ba16 Cl1 89.14(15) 1_455 . ? Cl18 Ba16 Cl1 135.29(13) 1_445 . ? Cl12 Ba16 Cl1 146.10(12) 1_445 . ? N41 Ba17 N51 131.1(3) . . ? N41 Ba17 N44 65.2(3) . . ? N51 Ba17 N44 65.9(3) . . ? N41 Ba17 Cl9 90.7(3) . 2_465 ? N51 Ba17 Cl9 124.3(2) . 2_465 ? N44 Ba17 Cl9 134.8(2) . 2_465 ? N41 Ba17 Cl9 144.5(3) . . ? N51 Ba17 Cl9 79.9(2) . . ? N44 Ba17 Cl9 140.1(2) . . ? Cl9 Ba17 Cl9 81.15(11) 2_465 . ? N41 Ba17 Cl2 81.5(3) . . ? N51 Ba17 Cl2 84.3(2) . . ? N44 Ba17 Cl2 73.7(2) . . ? Cl9 Ba17 Cl2 64.95(10) 2_465 . ? Cl9 Ba17 Cl2 124.15(10) . . ? N43 Ba18 N23 76.3(4) . . ? N43 Ba18 Cl18 82.6(3) . 1_445 ? N23 Ba18 Cl18 102.3(3) . 1_445 ? N43 Ba18 Cl13 88.1(3) . . ? N23 Ba18 Cl13 114.9(2) . . ? Cl18 Ba18 Cl13 138.20(15) 1_445 . ? N43 Ba18 Cl7 134.7(3) . 1_545 ? N23 Ba18 Cl7 74.7(2) . 1_545 ? Cl18 Ba18 Cl7 70.48(13) 1_445 1_545 ? Cl13 Ba18 Cl7 135.86(11) . 1_545 ? N43 Ba18 Cl10 72.1(3) . 1_455 ? N23 Ba18 Cl10 148.4(2) . 1_455 ? Cl18 Ba18 Cl10 72.37(14) 1_445 1_455 ? Cl13 Ba18 Cl10 66.00(11) . 1_455 ? Cl7 Ba18 Cl10 128.41(12) 1_545 1_455 ? N21 Ba19 N23 70.6(3) 1_565 1_565 ? N21 Ba19 Cl14 151.9(3) 1_565 . ? N23 Ba19 Cl14 92.6(3) 1_565 . ? N21 Ba19 Cl7 119.6(3) 1_565 . ? N23 Ba19 Cl7 78.2(2) 1_565 . ? Cl14 Ba19 Cl7 76.53(19) . . ? N21 Ba19 Cl13 75.8(3) 1_565 2_466 ? N23 Ba19 Cl13 123.9(2) 1_565 2_466 ? Cl14 Ba19 Cl13 97.03(15) . 2_466 ? Cl7 Ba19 Cl13 157.49(11) . 2_466 ? N21 Ba19 Cl4 121.4(3) 1_565 2_466 ? N23 Ba19 Cl4 167.7(2) 1_565 2_466 ? Cl14 Ba19 Cl4 77.42(17) . 2_466 ? Cl7 Ba19 Cl4 92.21(11) . 2_466 ? Cl13 Ba19 Cl4 65.29(10) 2_466 2_466 ? N13 Ba20 N11 69.2(4) . . ? N13 Ba20 Cl7 116.5(3) . 2_466 ? N11 Ba20 Cl7 72.9(3) . 2_466 ? N13 Ba20 Cl16 101.0(3) . . ? N11 Ba20 Cl16 85.5(3) . . ? Cl7 Ba20 Cl16 124.59(16) 2_466 . ? N13 Ba20 Cl4 83.7(3) . . ? N11 Ba20 Cl4 135.1(3) . . ? Cl7 Ba20 Cl4 89.45(12) 2_466 . ? Cl16 Ba20 Cl4 135.97(14) . . ? N13 Ba20 Cl3 89.7(3) . . ? N11 Ba20 Cl3 142.6(3) . . ? Cl7 Ba20 Cl3 144.01(10) 2_466 . ? Cl16 Ba20 Cl3 68.05(14) . . ? Cl4 Ba20 Cl3 68.24(9) . . ? N32 Ba21 N34 71.3(4) . . ? N32 Ba21 Cl18 148.5(3) . . ? N34 Ba21 Cl18 85.7(3) . . ? N32 Ba21 Cl12 122.4(3) . . ? N34 Ba21 Cl12 166.1(3) . . ? Cl18 Ba21 Cl12 80.80(14) . . ? N32 Ba21 Cl11 96.3(3) . . ? N34 Ba21 Cl11 88.9(3) . . ? Cl18 Ba21 Cl11 104.78(17) . . ? Cl12 Ba21 Cl11 91.31(14) . . ? N32 Ba21 Cl6 75.0(3) . 1_665 ? N34 Ba21 Cl6 82.3(3) . 1_665 ? Cl18 Ba21 Cl6 80.94(14) . 1_665 ? Cl12 Ba21 Cl6 98.73(13) . 1_665 ? Cl11 Ba21 Cl6 169.19(12) . 1_665 ? N12 Ba22 N21 66.1(3) 2_566 1_565 ? N12 Ba22 N53 69.9(3) 2_566 . ? N21 Ba22 N53 63.1(3) 1_565 . ? N12 Ba22 N52 91.9(3) 2_566 . ? N21 Ba22 N52 120.1(3) 1_565 . ? N53 Ba22 N52 57.1(3) . . ? N12 Ba22 N24 93.0(3) 2_566 1_565 ? N21 Ba22 N24 57.8(3) 1_565 1_565 ? N53 Ba22 N24 120.2(3) . 1_565 ? N52 Ba22 N24 172.9(3) . 1_565 ? N12 Ba22 N11 57.6(3) 2_566 2_566 ? N21 Ba22 N11 93.0(3) 1_565 2_566 ? N53 Ba22 N11 127.4(3) . 2_566 ? N52 Ba22 N11 121.9(3) . 2_566 ? N24 Ba22 N11 65.2(3) 1_565 2_566 ? N33 Ba23 N52 115.8(4) . . ? N33 Ba23 N51 81.8(3) . . ? N52 Ba23 N51 67.7(3) . . ? N33 Ba23 N31 68.8(3) . . ? N52 Ba23 N31 79.2(3) . . ? N51 Ba23 N31 119.4(3) . . ? N33 Ba23 Cl19 96.9(2) . . ? N52 Ba23 Cl19 135.5(2) . . ? N51 Ba23 Cl19 151.0(3) . . ? N31 Ba23 Cl19 86.3(2) . . ? N33 Ba23 Cl2 147.1(3) . . ? N52 Ba23 Cl2 85.9(3) . . ? N51 Ba23 Cl2 84.7(2) . . ? N31 Ba23 Cl2 142.9(2) . . ? Cl19 Ba23 Cl2 81.00(7) . . ? N41 Ba24 N42 67.0(3) 1_565 1_565 ? N41 Ba24 Cl8 96.3(3) 1_565 1_565 ? N42 Ba24 Cl8 83.2(2) 1_565 1_565 ? N41 Ba24 Cl8 93.7(3) 1_565 2_465 ? N42 Ba24 Cl8 145.4(2) 1_565 2_465 ? Cl8 Ba24 Cl8 70.12(12) 1_565 2_465 ? N41 Ba24 Cl2 83.9(3) 1_565 1_565 ? N42 Ba24 Cl2 84.8(2) 1_565 1_565 ? Cl8 Ba24 Cl2 166.82(11) 1_565 1_565 ? Cl8 Ba24 Cl2 123.05(10) 2_465 1_565 ? N41 Ba24 Cl12 158.6(3) 1_565 2_575 ? N42 Ba24 Cl12 118.4(3) 1_565 2_575 ? Cl8 Ba24 Cl12 65.30(11) 1_565 2_575 ? Cl8 Ba24 Cl12 70.37(12) 2_465 2_575 ? Cl2 Ba24 Cl12 116.52(10) 1_565 2_575 ? N32 Ba25 N33 69.9(4) . . ? N32 Ba25 Cl17 125.4(3) . 2_565 ? N33 Ba25 Cl17 145.2(3) . 2_565 ? N32 Ba25 Cl12 140.6(3) . 2_575 ? N33 Ba25 Cl12 101.3(3) . 2_575 ? Cl17 Ba25 Cl12 84.39(17) 2_565 2_575 ? N32 Ba25 Cl5 129.8(3) . . ? N33 Ba25 Cl5 73.9(3) . . ? Cl17 Ba25 Cl5 73.49(14) 2_565 . ? Cl12 Ba25 Cl5 79.44(12) 2_575 . ? N32 Ba25 Cl11 83.5(3) . 2_575 ? N33 Ba25 Cl11 142.1(3) . 2_575 ? Cl17 Ba25 Cl11 72.52(17) 2_565 2_575 ? Cl12 Ba25 Cl11 82.32(11) 2_575 2_575 ? Cl5 Ba25 Cl11 142.66(13) . 2_575 ? N11 Nb1 N13 104.7(5) . . ? N11 Nb1 N12 109.5(5) . . ? N13 Nb1 N12 110.6(5) . . ? N11 Nb1 N14 111.0(5) . . ? N13 Nb1 N14 113.8(5) . . ? N12 Nb1 N14 107.3(5) . . ? N22 Nb2 N23 110.0(5) . . ? N22 Nb2 N21 110.7(5) . . ? N23 Nb2 N21 106.4(5) . . ? N22 Nb2 N24 109.2(5) . . ? N23 Nb2 N24 109.8(5) . . ? N21 Nb2 N24 110.7(5) . . ? N32 Nb3 N33 105.3(5) . . ? N32 Nb3 N31 103.9(5) . . ? N33 Nb3 N31 112.7(5) . . ? N32 Nb3 N34 106.5(5) . . ? N33 Nb3 N34 113.7(5) . . ? N31 Nb3 N34 113.7(5) . . ? N41 Nb4 N42 108.7(6) . . ? N41 Nb4 N43 109.6(5) . . ? N42 Nb4 N43 116.5(5) . . ? N41 Nb4 N44 106.9(5) . . ? N42 Nb4 N44 108.5(5) . . ? N43 Nb4 N44 106.2(5) . . ? N53 Nb5 N51 107.4(5) . . ? N53 Nb5 N52 114.4(5) . . ? N51 Nb5 N52 110.5(5) . . ? N53 Nb5 N44 106.0(5) . . ? N51 Nb5 N44 109.9(5) . . ? N52 Nb5 N44 108.6(5) . . ? Nb1 N11 Ba8 164.3(6) . 2_566 ? Nb1 N11 Ba20 92.4(5) . . ? Ba8 N11 Ba20 103.1(4) 2_566 . ? Nb1 N11 Ba6 90.1(4) . 2_566 ? Ba8 N11 Ba6 88.3(4) 2_566 2_566 ? Ba20 N11 Ba6 103.2(4) . 2_566 ? Nb1 N11 Ba13 89.0(4) . 2_566 ? Ba8 N11 Ba13 85.2(4) 2_566 2_566 ? Ba20 N11 Ba13 104.8(4) . 2_566 ? Ba6 N11 Ba13 152.0(5) 2_566 2_566 ? Nb1 N12 Ba14 172.8(6) . 2_566 ? Nb1 N12 Ba11 93.3(5) . . ? Ba14 N12 Ba11 93.8(4) 2_566 . ? Nb1 N12 Ba10 92.6(5) . 2_566 ? Ba14 N12 Ba10 86.0(3) 2_566 2_566 ? Ba11 N12 Ba10 98.3(4) . 2_566 ? Nb1 N12 Ba6 87.4(4) . 2_566 ? Ba14 N12 Ba6 91.4(4) 2_566 2_566 ? Ba11 N12 Ba6 102.1(4) . 2_566 ? Ba10 N12 Ba6 159.5(5) 2_566 2_566 ? Nb1 N12 Ba22 82.3(4) . 2_566 ? Ba14 N12 Ba22 90.5(4) 2_566 2_566 ? Ba11 N12 Ba22 175.7(5) . 2_566 ? Ba10 N12 Ba22 81.6(3) 2_566 2_566 ? Ba6 N12 Ba22 78.1(3) 2_566 2_566 ? Nb1 N13 Ba20 93.3(5) . . ? Nb1 N13 Ba10 170.8(6) . . ? Ba20 N13 Ba10 95.0(4) . . ? Nb1 N13 Ba11 86.9(4) . . ? Ba20 N13 Ba11 129.0(5) . . ? Ba10 N13 Ba11 91.0(3) . . ? Nb1 N13 Ba11 81.7(4) . 2_566 ? Ba20 N13 Ba11 124.7(4) . 2_566 ? Ba10 N13 Ba11 90.3(4) . 2_566 ? Ba11 N13 Ba11 105.8(4) . 2_566 ? Nb1 N14 Ba2 160.7(6) . 2_566 ? Nb1 N14 Ba11 95.3(5) . 2_566 ? Ba2 N14 Ba11 103.6(4) 2_566 2_566 ? Nb1 N14 Ba13 90.5(4) . 2_566 ? Ba2 N14 Ba13 85.7(4) 2_566 2_566 ? Ba11 N14 Ba13 113.3(4) 2_566 2_566 ? Nb1 N14 Ba10 89.5(4) . 2_566 ? Ba2 N14 Ba10 85.1(3) 2_566 2_566 ? Ba11 N14 Ba10 94.4(4) 2_566 2_566 ? Ba13 N14 Ba10 152.1(5) 2_566 2_566 ? Nb2 N21 Ba14 168.5(6) . 1_545 ? Nb2 N21 Ba19 93.8(5) . 1_545 ? Ba14 N21 Ba19 97.7(4) 1_545 1_545 ? Nb2 N21 Ba6 86.8(4) . 1_545 ? Ba14 N21 Ba6 92.4(4) 1_545 1_545 ? Ba19 N21 Ba6 98.4(4) 1_545 1_545 ? Nb2 N21 Ba3 85.7(4) . 1_545 ? Ba14 N21 Ba3 90.5(4) 1_545 1_545 ? Ba19 N21 Ba3 104.5(4) 1_545 1_545 ? Ba6 N21 Ba3 156.4(4) 1_545 1_545 ? Nb2 N22 Ba9 163.5(6) . 1_545 ? Nb2 N22 Ba1 88.8(4) . . ? Ba9 N22 Ba1 107.6(4) 1_545 . ? Nb2 N22 Ba3 91.4(5) . 1_545 ? Ba9 N22 Ba3 85.5(4) 1_545 1_545 ? Ba1 N22 Ba3 107.0(4) . 1_545 ? Nb2 N22 Ba5 91.2(4) . 1_545 ? Ba9 N22 Ba5 85.3(4) 1_545 1_545 ? Ba1 N22 Ba5 96.8(4) . 1_545 ? Ba3 N22 Ba5 156.1(5) 1_545 1_545 ? Nb2 N23 Ba7 89.3(4) . . ? Nb2 N23 Ba1 89.5(4) . . ? Ba7 N23 Ba1 101.4(4) . . ? Nb2 N23 Ba19 89.0(4) . 1_545 ? Ba7 N23 Ba19 124.3(4) . 1_545 ? Ba1 N23 Ba19 134.2(4) . 1_545 ? Nb2 N23 Ba18 176.4(5) . . ? Ba7 N23 Ba18 92.3(3) . . ? Ba1 N23 Ba18 87.0(3) . . ? Ba19 N23 Ba18 92.8(3) 1_545 . ? Nb2 N24 Ba7 88.5(4) . . ? Nb2 N24 Ba8 163.2(6) . 1_545 ? Ba7 N24 Ba8 108.2(4) . 1_545 ? Nb2 N24 Ba6 90.0(4) . 1_545 ? Ba7 N24 Ba6 107.9(4) . 1_545 ? Ba8 N24 Ba6 86.4(3) 1_545 1_545 ? Nb2 N24 Ba5 89.2(4) . 1_545 ? Ba7 N24 Ba5 99.1(4) . 1_545 ? Ba8 N24 Ba5 86.6(3) 1_545 1_545 ? Ba6 N24 Ba5 152.9(5) 1_545 1_545 ? Nb3 N31 Ba2 159.1(6) . . ? Nb3 N31 Ba12 91.2(4) . . ? Ba2 N31 Ba12 109.7(4) . . ? Nb3 N31 Ba13 89.2(4) . . ? Ba2 N31 Ba13 86.6(4) . . ? Ba12 N31 Ba13 103.8(4) . . ? Nb3 N31 Ba23 86.5(4) . . ? Ba2 N31 Ba23 87.4(3) . . ? Ba12 N31 Ba23 104.2(4) . . ? Ba13 N31 Ba23 151.7(5) . . ? Nb3 N32 Ba21 94.9(5) . . ? Nb3 N32 Ba25 95.8(4) . . ? Ba21 N32 Ba25 114.8(5) . . ? Nb3 N32 Ba12 96.1(5) . . ? Ba21 N32 Ba12 124.0(4) . . ? Ba25 N32 Ba12 118.4(5) . . ? Nb3 N33 Ba9 162.7(6) . . ? Nb3 N33 Ba25 89.1(4) . . ? Ba9 N33 Ba25 108.0(5) . . ? Nb3 N33 Ba23 90.8(4) . . ? Ba9 N33 Ba23 88.3(3) . . ? Ba25 N33 Ba23 102.5(4) . . ? Nb3 N33 Ba5 88.4(4) . . ? Ba9 N33 Ba5 84.1(3) . . ? Ba25 N33 Ba5 106.5(4) . . ? Ba23 N33 Ba5 151.0(5) . . ? Nb3 N34 Ba8 161.9(6) . . ? Nb3 N34 Ba21 86.9(5) . . ? Ba8 N34 Ba21 111.1(4) . . ? Nb3 N34 Ba5 89.8(5) . . ? Ba8 N34 Ba5 88.0(4) . . ? Ba21 N34 Ba5 101.1(4) . . ? Nb3 N34 Ba13 87.4(4) . . ? Ba8 N34 Ba13 85.9(4) . . ? Ba21 N34 Ba13 107.6(4) . . ? Ba5 N34 Ba13 151.0(5) . . ? Nb4 N41 Ba24 96.1(5) . 1_545 ? Nb4 N41 Ba16 94.7(5) . . ? Ba24 N41 Ba16 147.1(5) 1_545 . ? Nb4 N41 Ba17 100.0(5) . . ? Ba24 N41 Ba17 106.6(4) 1_545 . ? Ba16 N41 Ba17 101.9(4) . . ? Nb4 N42 Ba5 162.3(6) . 1_545 ? Nb4 N42 Ba15 93.9(4) . . ? Ba5 N42 Ba15 102.5(4) 1_545 . ? Nb4 N42 Ba24 86.9(5) . 1_545 ? Ba5 N42 Ba24 97.1(4) 1_545 1_545 ? Ba15 N42 Ba24 97.6(4) . 1_545 ? Nb4 N43 Ba18 162.2(6) . . ? Nb4 N43 Ba4 93.9(5) . . ? Ba18 N43 Ba4 100.1(4) . . ? Nb4 N43 Ba16 86.1(4) . . ? Ba18 N43 Ba16 102.5(4) . . ? Ba4 N43 Ba16 98.6(4) . . ? Nb4 N43 Ba7 82.4(4) . . ? Ba18 N43 Ba7 86.5(3) . . ? Ba4 N43 Ba7 90.3(4) . . ? Ba16 N43 Ba7 165.8(5) . . ? Nb5 N44 Nb4 175.3(7) . . ? Nb5 N44 Ba4 91.6(4) . . ? Nb4 N44 Ba4 91.5(5) . . ? Nb5 N44 Ba15 90.4(4) . . ? Nb4 N44 Ba15 89.3(4) . . ? Ba4 N44 Ba15 142.1(5) . . ? Nb5 N44 Ba17 87.9(4) . . ? Nb4 N44 Ba17 87.9(4) . . ? Ba4 N44 Ba17 107.6(4) . . ? Ba15 N44 Ba17 110.3(4) . . ? Nb5 N51 Ba9 160.2(6) . . ? Nb5 N51 Ba17 96.2(4) . . ? Ba9 N51 Ba17 103.5(4) . . ? Nb5 N51 Ba3 91.8(4) . . ? Ba9 N51 Ba3 84.7(3) . . ? Ba17 N51 Ba3 106.5(4) . . ? Nb5 N51 Ba23 89.2(4) . . ? Ba9 N51 Ba23 84.6(3) . . ? Ba17 N51 Ba23 102.2(4) . . ? Ba3 N51 Ba23 151.0(5) . . ? Nb5 N52 Ba2 166.2(6) . . ? Nb5 N52 Ba15 92.9(4) . . ? Ba2 N52 Ba15 101.0(4) . . ? Nb5 N52 Ba23 90.1(4) . . ? Ba2 N52 Ba23 87.5(3) . . ? Ba15 N52 Ba23 98.0(4) . . ? Nb5 N52 Ba10 92.1(4) . . ? Ba2 N52 Ba10 84.7(3) . . ? Ba15 N52 Ba10 105.6(4) . . ? Ba23 N52 Ba10 156.2(5) . . ? Nb5 N53 Ba14 161.4(6) . . ? Nb5 N53 Ba4 94.9(4) . . ? Ba14 N53 Ba4 101.3(4) . . ? Nb5 N53 Ba3 93.4(4) . . ? Ba14 N53 Ba3 94.3(4) . . ? Ba4 N53 Ba3 94.4(4) . . ? Ba16 Cl1 Ba17 76.85(8) . . ? Ba16 Cl1 Ba4 79.73(8) . . ? Ba17 Cl1 Ba4 89.70(9) . . ? Ba16 Cl1 Ba3 147.66(12) . . ? Ba17 Cl1 Ba3 83.74(9) . . ? Ba4 Cl1 Ba3 74.49(8) . . ? Ba16 Cl1 Ba12 106.04(10) . 1_455 ? Ba17 Cl1 Ba12 91.83(10) . 1_455 ? Ba4 Cl1 Ba12 174.23(13) . 1_455 ? Ba3 Cl1 Ba12 100.14(10) . 1_455 ? Ba16 Cl1 Ba2 78.15(8) . 1_455 ? Ba17 Cl1 Ba2 147.47(12) . 1_455 ? Ba4 Cl1 Ba2 105.95(10) . 1_455 ? Ba3 Cl1 Ba2 127.52(11) . 1_455 ? Ba12 Cl1 Ba2 75.47(8) 1_455 1_455 ? Ba15 Cl2 Ba23 83.64(9) . . ? Ba15 Cl2 Ba24 84.45(9) . 1_545 ? Ba23 Cl2 Ba24 159.44(13) . 1_545 ? Ba15 Cl2 Ba12 157.38(13) . 2_565 ? Ba23 Cl2 Ba12 91.43(9) . 2_565 ? Ba24 Cl2 Ba12 105.76(10) 1_545 2_565 ? Ba15 Cl2 Ba17 97.19(10) . . ? Ba23 Cl2 Ba17 83.93(9) . . ? Ba24 Cl2 Ba17 81.01(9) 1_545 . ? Ba12 Cl2 Ba17 104.24(10) 2_565 . ? Ba15 Cl3 Ba7 82.79(9) . . ? Ba15 Cl3 Ba8 102.32(10) . 1_545 ? Ba7 Cl3 Ba8 86.49(9) . 1_545 ? Ba15 Cl3 Ba20 158.27(13) . . ? Ba7 Cl3 Ba20 92.67(10) . . ? Ba8 Cl3 Ba20 98.57(10) 1_545 . ? Ba15 Cl3 Ba10 87.19(9) . . ? Ba7 Cl3 Ba10 103.95(10) . . ? Ba8 Cl3 Ba10 166.80(13) 1_545 . ? Ba20 Cl3 Ba10 73.23(8) . . ? Ba10 Cl4 Ba19 151.91(14) . 2_466 ? Ba10 Cl4 Ba20 75.67(9) . . ? Ba19 Cl4 Ba20 83.96(10) 2_466 . ? Ba10 Cl4 Ba7 104.21(11) . . ? Ba19 Cl4 Ba7 94.66(11) 2_466 . ? Ba20 Cl4 Ba7 89.64(11) . . ? Ba10 Cl4 Ba4 94.81(10) . . ? Ba19 Cl4 Ba4 110.35(11) 2_466 . ? Ba20 Cl4 Ba4 159.15(13) . . ? Ba7 Cl4 Ba4 74.56(8) . . ? Ba9 Cl5 Ba12 138.67(16) . 2_565 ? Ba9 Cl5 Ba25 80.86(10) . . ? Ba12 Cl5 Ba25 116.36(13) 2_565 . ? Ba9 Cl5 Ba16 115.91(14) . 2_465 ? Ba12 Cl5 Ba16 104.43(12) 2_565 2_465 ? Ba25 Cl5 Ba16 79.67(10) . 2_465 ? Ba9 Cl5 Ba17 94.74(11) . 2_465 ? Ba12 Cl5 Ba17 89.37(11) 2_565 2_465 ? Ba25 Cl5 Ba17 145.65(16) . 2_465 ? Ba16 Cl5 Ba17 71.69(10) 2_465 2_465 ? Ba1 Cl6 Ba13 124.24(12) . 1_445 ? Ba1 Cl6 Ba3 86.04(9) . 1_545 ? Ba13 Cl6 Ba3 91.70(10) 1_445 1_545 ? Ba1 Cl6 Ba12 149.71(13) . 1_445 ? Ba13 Cl6 Ba12 84.33(9) 1_445 1_445 ? Ba3 Cl6 Ba12 104.59(11) 1_545 1_445 ? Ba1 Cl6 Ba21 86.16(9) . 1_445 ? Ba13 Cl6 Ba21 87.67(9) 1_445 1_445 ? Ba3 Cl6 Ba21 170.12(13) 1_545 1_445 ? Ba12 Cl6 Ba21 85.16(9) 1_445 1_445 ? Ba19 Cl7 Ba13 119.54(17) . 1_455 ? Ba19 Cl7 Ba20 91.49(13) . 2_466 ? Ba13 Cl7 Ba20 91.57(11) 1_455 2_466 ? Ba19 Cl7 Ba18 79.79(10) . 1_565 ? Ba13 Cl7 Ba18 144.57(16) 1_455 1_565 ? Ba20 Cl7 Ba18 118.97(14) 2_466 1_565 ? Ba19 Cl7 Ba8 166.83(16) . 1_455 ? Ba13 Cl7 Ba8 69.96(9) 1_455 1_455 ? Ba20 Cl7 Ba8 78.67(10) 2_466 1_455 ? Ba18 Cl7 Ba8 97.22(14) 1_565 1_455 ? Ba1 Cl8 Ba9 92.44(11) . 1_545 ? Ba1 Cl8 Ba24 94.48(12) . 1_545 ? Ba9 Cl8 Ba24 129.55(16) 1_545 1_545 ? Ba1 Cl8 Ba24 121.13(15) . 2_465 ? Ba9 Cl8 Ba24 108.63(13) 1_545 2_465 ? Ba24 Cl8 Ba24 109.88(12) 1_545 2_465 ? Ba9 Cl9 Ba17 109.73(12) . 2_465 ? Ba9 Cl9 Ba12 135.72(13) . 1_455 ? Ba17 Cl9 Ba12 112.15(12) 2_465 1_455 ? Ba9 Cl9 Ba17 86.50(10) . . ? Ba17 Cl9 Ba17 98.85(11) 2_465 . ? Ba12 Cl9 Ba17 100.56(11) 1_455 . ? Ba2 Cl10 Ba11 81.15(9) . . ? Ba2 Cl10 Ba18 156.80(14) . 1_655 ? Ba11 Cl10 Ba18 117.77(12) . 1_655 ? Ba2 Cl10 Ba4 117.30(12) . 1_655 ? Ba11 Cl10 Ba4 91.65(10) . 1_655 ? Ba18 Cl10 Ba4 77.59(8) 1_655 1_655 ? Ba2 Cl10 Ba16 84.23(9) . 1_655 ? Ba11 Cl10 Ba16 156.67(14) . 1_655 ? Ba18 Cl10 Ba16 81.36(9) 1_655 1_655 ? Ba4 Cl10 Ba16 79.03(9) 1_655 1_655 ? Ba21 Cl11 Ba5 85.64(12) . . ? Ba21 Cl11 Ba15 109.01(17) . 1_565 ? Ba5 Cl11 Ba15 78.55(11) . 1_565 ? Ba21 Cl11 Ba25 88.82(12) . 2_575 ? Ba5 Cl11 Ba25 165.9(2) . 2_575 ? Ba15 Cl11 Ba25 91.11(13) 1_565 2_575 ? Ba21 Cl11 Ba24 160.28(16) . . ? Ba5 Cl11 Ba24 75.65(10) . . ? Ba15 Cl11 Ba24 73.69(9) 1_565 . ? Ba25 Cl11 Ba24 110.80(13) 2_575 . ? Ba21 Cl12 Ba16 99.29(14) . 1_665 ? Ba21 Cl12 Ba25 97.42(14) . 2_575 ? Ba16 Cl12 Ba25 87.09(12) 1_665 2_575 ? Ba21 Cl12 Ba24 93.11(12) . 2_575 ? Ba16 Cl12 Ba24 150.12(18) 1_665 2_575 ? Ba25 Cl12 Ba24 118.26(16) 2_575 2_575 ? Ba4 Cl13 Ba18 82.59(9) . . ? Ba4 Cl13 Ba6 158.76(16) . 2_466 ? Ba18 Cl13 Ba6 92.38(11) . 2_466 ? Ba4 Cl13 Ba19 120.58(13) . 2_466 ? Ba18 Cl13 Ba19 110.35(15) . 2_466 ? Ba6 Cl13 Ba19 80.54(10) 2_466 2_466 ? Ba4 Cl13 Ba14 106.47(13) . 2_466 ? Ba18 Cl13 Ba14 166.94(14) . 2_466 ? Ba6 Cl13 Ba14 75.77(9) 2_466 2_466 ? Ba19 Cl13 Ba14 73.56(8) 2_466 2_466 ? Ba19 Cl14 Ba6 166.2(2) . 2_476 ? Ba19 Cl14 Ba7 102.89(16) . 2_466 ? Ba6 Cl14 Ba7 88.75(14) 2_476 2_466 ? Ba19 Cl14 Ba18 77.89(12) . 1_565 ? Ba6 Cl14 Ba18 90.02(14) 2_476 1_565 ? Ba7 Cl14 Ba18 176.2(4) 2_466 1_565 ? Ba14 Cl15 Ba11 140.4(2) . 1_455 ? Ba14 Cl15 Ba4 78.16(12) . . ? Ba11 Cl15 Ba4 90.70(14) 1_455 . ? Ba14 Cl15 Ba3 72.43(10) . . ? Ba11 Cl15 Ba3 140.78(19) 1_455 . ? Ba4 Cl15 Ba3 73.84(10) . . ? Ba20 Cl16 Ba6 83.28(16) . 2_566 ? Ba20 Cl16 Ba8 98.27(17) . 1_545 ? Ba6 Cl16 Ba8 177.3(3) 2_566 1_545 ? Ba20 Cl16 Ba20 114.2(2) . 2_556 ? Ba6 Cl16 Ba20 106.12(19) 2_566 2_556 ? Ba8 Cl16 Ba20 75.30(13) 1_545 2_556 ? Ba25 Cl17 Ba2 151.0(3) 2_565 . ? Ba25 Cl17 Ba15 110.58(16) 2_565 . ? Ba2 Cl17 Ba15 87.19(12) . . ? Ba25 Cl17 Ba16 90.95(13) 2_565 1_655 ? Ba2 Cl17 Ba16 90.05(13) . 1_655 ? Ba15 Cl17 Ba16 138.2(3) . 1_655 ? Ba21 Cl18 Ba18 153.0(2) . 1_665 ? Ba21 Cl18 Ba16 100.89(15) . 1_665 ? Ba18 Cl18 Ba16 89.30(13) 1_665 1_665 ? Ba21 Cl18 Ba1 87.12(16) . 1_665 ? Ba18 Cl18 Ba1 70.86(13) 1_665 1_665 ? Ba16 Cl18 Ba1 76.65(13) 1_665 1_665 ? Ba21 Cl18 Ba8 83.80(12) . . ? Ba18 Cl18 Ba8 99.11(14) 1_665 . ? Ba16 Cl18 Ba8 151.5(2) 1_665 . ? Ba1 Cl18 Ba8 131.83(17) 1_665 . ? Ba23 Cl19 Ba23 180.00(2) . 2_565 ? Ba23 Cl19 Ba12 87.88(2) . . ? Ba23 Cl19 Ba12 92.12(2) 2_565 . ? Ba23 Cl19 Ba12 92.12(2) . 2_565 ? Ba23 Cl19 Ba12 87.88(2) 2_565 2_565 ? Ba12 Cl19 Ba12 180.0 . 2_565 ? _diffrn_measured_fraction_theta_max 0.865 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.943 _refine_diff_density_max 4.745 _refine_diff_density_min -2.538 _refine_diff_density_rms 0.346 data_BaMo _database_code_CSD 183480 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba5 Cl2.50 Mo N4 O0.75' _chemical_formula_weight 939.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mo' 'Mo' -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 10.8277(14) _cell_length_b 11.8401(15) _cell_length_c 10.3631(14) _cell_angle_alpha 90.00 _cell_angle_beta 111.960(3) _cell_angle_gamma 90.00 _cell_volume 1232.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1411 _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 28.35 _exptl_crystal_description 'rectangular plate' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.063 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1594 _exptl_absorpt_coefficient_mu 17.221 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.129 _exptl_absorpt_correction_T_max 0.335 _exptl_absorpt_process_details 'Bruker SADABS (1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 SMART1000 CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2399 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_av_sigmaI/netI 0.0298 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 28.64 _reflns_number_total 1374 _reflns_number_gt 1199 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART version 5.054 (Bruker, 1998)' _computing_cell_refinement 'Bruker SAINT version 6.01 (Bruker, 1999)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)' _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00028(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1369 _refine_ls_number_parameters 77 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0474 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1145 _refine_ls_wR_factor_gt 0.1110 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 Ba1 Ba 0.16400(8) 0.5000 0.49401(9) 0.0148(3) Uani 1 2 d S . . Ba2 Ba 0.54858(8) 0.5000 0.68173(10) 0.0182(3) Uani 1 2 d S . . Ba3 Ba 0.15362(9) 0.5000 0.85958(10) 0.0205(3) Uani 1 2 d S . . Ba4 Ba 0.33163(6) 0.26059(5) 0.73189(7) 0.0169(2) Uani 1 1 d . . . Mo5 Mo 0.5000 0.25210(9) 0.5000 0.0142(3) Uani 1 2 d S . . Cl6 Cl 0.5000 0.5000 1.0000 0.057(2) Uani 1 4 d S . . Cl7 Cl 0.3375(7) 0.2968(6) 1.0466(7) 0.0419(17) Uani 0.50 1 d P . . Cl8 Cl 0.8569(3) 0.5000 0.8363(4) 0.0209(8) Uani 1 2 d S . . N9 N 0.3619(7) 0.3475(7) 0.4943(9) 0.0150(17) Uani 1 1 d . . . N10 N 0.4510(8) 0.1582(7) 0.3463(11) 0.027(2) Uani 1 1 d . . . O11 O 0.3464(16) 0.5000 0.768(2) 0.045(5) Uani 0.75 2 d SP . . 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 Ba1 0.0139(4) 0.0105(4) 0.0230(6) 0.000 0.0106(4) 0.000 Ba2 0.0156(4) 0.0127(4) 0.0261(6) 0.000 0.0077(4) 0.000 Ba3 0.0243(5) 0.0181(4) 0.0218(6) 0.000 0.0118(4) 0.000 Ba4 0.0177(4) 0.0133(3) 0.0218(4) 0.0011(2) 0.0097(3) 0.0003(2) Mo5 0.0122(6) 0.0097(5) 0.0224(8) 0.000 0.0086(5) 0.000 Cl6 0.068(5) 0.044(4) 0.078(6) 0.000 0.050(5) 0.000 Cl7 0.049(4) 0.058(4) 0.022(3) 0.013(3) 0.016(3) 0.033(3) Cl8 0.0201(18) 0.0224(17) 0.021(2) 0.000 0.0089(15) 0.000 N9 0.011(4) 0.014(4) 0.022(5) -0.004(3) 0.008(4) 0.001(3) N10 0.017(4) 0.018(4) 0.046(7) -0.009(4) 0.011(4) -0.006(3) O11 0.050(11) 0.013(7) 0.097(16) 0.000 0.054(11) 0.000 _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 Ba1 O11 2.78(2) . ? Ba1 N9 2.802(7) 6_565 ? Ba1 N9 2.802(7) . ? Ba1 N10 2.920(9) 8_455 ? Ba1 N10 2.920(9) 3_455 ? Ba1 N10 3.056(10) 7_556 ? Ba1 N10 3.056(10) 4_556 ? Ba1 Cl8 3.345(4) 5_666 ? Ba1 Mo5 3.4856(10) 7_556 ? Ba1 Mo5 3.4856(10) 3_455 ? Ba1 Ba1 3.5998(15) 5_566 ? Ba1 Ba4 3.7497(9) 6_565 ? Ba2 O11 2.654(15) . ? Ba2 N9 2.861(8) . ? Ba2 N9 2.861(8) 6_565 ? Ba2 N9 2.975(8) 2_656 ? Ba2 N9 2.975(8) 5_666 ? Ba2 Cl8 3.116(4) . ? Ba2 Mo5 3.4202(11) . ? Ba2 Mo5 3.4202(11) 5_666 ? Ba2 Ba2 3.511(2) 5_666 ? Ba2 Cl6 3.5288(10) . ? Ba2 Cl7 3.555(8) 5_667 ? Ba2 Cl7 3.555(8) 2_657 ? Ba3 O11 2.598(15) . ? Ba3 N10 2.745(9) 7_556 ? Ba3 N10 2.745(9) 4_556 ? Ba3 Cl8 3.131(4) 1_455 ? Ba3 Cl8 3.196(4) 5_667 ? Ba3 Cl7 3.259(6) 6_565 ? Ba3 Cl7 3.259(6) . ? Ba3 Cl6 3.4788(10) . ? Ba3 Cl7 3.638(7) 7_557 ? Ba3 Cl7 3.638(7) 4_557 ? Ba3 Ba4 3.9254(9) 6_565 ? Ba4 N9 2.798(8) . ? Ba4 N9 2.802(8) 7_556 ? Ba4 O11 2.855(3) . ? Ba4 N10 3.015(9) 2_656 ? Ba4 N10 3.016(9) 7_556 ? Ba4 Cl8 3.2470(14) 3_445 ? Ba4 Cl7 3.266(7) . ? Ba4 Cl7 3.484(7) 2_657 ? Ba4 Cl7 3.497(7) 7_557 ? Ba4 Mo5 3.4983(7) 7_556 ? Ba4 Mo5 3.5193(7) . ? Mo5 N10 1.851(10) . ? Mo5 N10 1.851(10) 2_656 ? Mo5 N9 1.857(7) 2_656 ? Mo5 N9 1.857(7) . ? Mo5 Ba2 3.4202(11) 5_666 ? Mo5 Ba1 3.4856(10) 7_556 ? Mo5 Ba1 3.4856(10) 3_545 ? Mo5 Ba4 3.4983(7) 7_556 ? Mo5 Ba4 3.4983(7) 8 ? Mo5 Ba4 3.5193(7) 2_656 ? Cl6 Ba3 3.4788(10) 5_667 ? Cl6 Ba2 3.5288(10) 5_667 ? Cl7 Ba4 3.484(7) 2_657 ? Cl7 Ba4 3.497(6) 7_557 ? Cl7 Ba2 3.555(8) 5_667 ? Cl7 Ba3 3.638(7) 7_557 ? Cl8 Ba3 3.131(3) 1_655 ? Cl8 Ba3 3.196(4) 5_667 ? Cl8 Ba4 3.2470(14) 8 ? Cl8 Ba4 3.2470(14) 3 ? Cl8 Ba1 3.345(4) 5_666 ? N9 Ba4 2.802(8) 7_556 ? N9 Ba2 2.975(8) 5_666 ? N10 Ba3 2.745(9) 7_556 ? N10 Ba1 2.920(9) 3_545 ? N10 Ba4 3.015(9) 2_656 ? N10 Ba4 3.016(9) 7_556 ? N10 Ba1 3.056(10) 7_556 ? O11 Ba4 2.855(3) 6_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 O11 Ba1 N9 75.4(3) . 6_565 ? O11 Ba1 N9 75.4(3) . . ? N9 Ba1 N9 80.3(3) 6_565 . ? O11 Ba1 N10 130.9(2) . 8_455 ? N9 Ba1 N10 150.2(3) 6_565 8_455 ? N9 Ba1 N10 92.3(2) . 8_455 ? O11 Ba1 N10 130.9(2) . 3_455 ? N9 Ba1 N10 92.3(2) 6_565 3_455 ? N9 Ba1 N10 150.2(3) . 3_455 ? N10 Ba1 N10 79.8(3) 8_455 3_455 ? O11 Ba1 N10 74.1(3) . 7_556 ? N9 Ba1 N10 149.4(2) 6_565 7_556 ? N9 Ba1 N10 94.1(2) . 7_556 ? N10 Ba1 N10 59.3(4) 8_455 7_556 ? N10 Ba1 N10 106.0(2) 3_455 7_556 ? O11 Ba1 N10 74.1(3) . 4_556 ? N9 Ba1 N10 94.1(2) 6_565 4_556 ? N9 Ba1 N10 149.4(2) . 4_556 ? N10 Ba1 N10 106.0(2) 8_455 4_556 ? N10 Ba1 N10 59.3(4) 3_455 4_556 ? N10 Ba1 N10 75.6(3) 7_556 4_556 ? O11 Ba1 Cl8 142.5(3) . 5_666 ? N9 Ba1 Cl8 76.12(18) 6_565 5_666 ? N9 Ba1 Cl8 76.12(18) . 5_666 ? N10 Ba1 Cl8 74.1(2) 8_455 5_666 ? N10 Ba1 Cl8 74.1(2) 3_455 5_666 ? N10 Ba1 Cl8 131.99(19) 7_556 5_666 ? N10 Ba1 Cl8 131.99(19) 4_556 5_666 ? O11 Ba1 Mo5 98.85(15) . 7_556 ? N9 Ba1 Mo5 161.19(16) 6_565 7_556 ? N9 Ba1 Mo5 80.94(16) . 7_556 ? N10 Ba1 Mo5 32.06(19) 8_455 7_556 ? N10 Ba1 Mo5 104.52(16) 3_455 7_556 ? N10 Ba1 Mo5 32.02(18) 7_556 7_556 ? N10 Ba1 Mo5 101.63(17) 4_556 7_556 ? Cl8 Ba1 Mo5 100.27(3) 5_666 7_556 ? O11 Ba1 Mo5 98.85(15) . 3_455 ? N9 Ba1 Mo5 80.94(16) 6_565 3_455 ? N9 Ba1 Mo5 161.19(16) . 3_455 ? N10 Ba1 Mo5 104.52(16) 8_455 3_455 ? N10 Ba1 Mo5 32.06(19) 3_455 3_455 ? N10 Ba1 Mo5 101.63(17) 7_556 3_455 ? N10 Ba1 Mo5 32.02(18) 4_556 3_455 ? Cl8 Ba1 Mo5 100.27(3) 5_666 3_455 ? Mo5 Ba1 Mo5 117.82(3) 7_556 3_455 ? O11 Ba1 Ba1 107.3(3) . 5_566 ? N9 Ba1 Ba1 139.82(16) 6_565 5_566 ? N9 Ba1 Ba1 139.82(16) . 5_566 ? N10 Ba1 Ba1 54.70(18) 8_455 5_566 ? N10 Ba1 Ba1 54.70(18) 3_455 5_566 ? N10 Ba1 Ba1 51.26(17) 7_556 5_566 ? N10 Ba1 Ba1 51.26(17) 4_556 5_566 ? Cl8 Ba1 Ba1 110.20(7) 5_666 5_566 ? Mo5 Ba1 Ba1 58.910(14) 7_556 5_566 ? Mo5 Ba1 Ba1 58.910(14) 3_455 5_566 ? O11 Ba1 Ba4 49.145(18) . 6_565 ? N9 Ba1 Ba4 47.92(17) 6_565 6_565 ? N9 Ba1 Ba4 107.73(17) . 6_565 ? N10 Ba1 Ba4 157.31(18) 8_455 6_565 ? N10 Ba1 Ba4 87.32(18) 3_455 6_565 ? N10 Ba1 Ba4 107.59(18) 7_556 6_565 ? N10 Ba1 Ba4 51.38(17) 4_556 6_565 ? Cl8 Ba1 Ba4 120.24(3) 5_666 6_565 ? Mo5 Ba1 Ba4 139.49(3) 7_556 6_565 ? Mo5 Ba1 Ba4 57.690(14) 3_455 6_565 ? Ba1 Ba1 Ba4 102.63(2) 5_566 6_565 ? O11 Ba2 N9 76.4(4) . . ? O11 Ba2 N9 76.4(4) . 6_565 ? N9 Ba2 N9 78.3(3) . 6_565 ? O11 Ba2 N9 134.8(3) . 2_656 ? N9 Ba2 N9 60.7(3) . 2_656 ? N9 Ba2 N9 106.05(18) 6_565 2_656 ? O11 Ba2 N9 134.8(3) . 5_666 ? N9 Ba2 N9 106.05(19) . 5_666 ? N9 Ba2 N9 60.7(3) 6_565 5_666 ? N9 Ba2 N9 74.7(3) 2_656 5_666 ? O11 Ba2 Cl8 133.4(5) . . ? N9 Ba2 Cl8 134.27(15) . . ? N9 Ba2 Cl8 134.27(15) 6_565 . ? N9 Ba2 Cl8 77.48(16) 2_656 . ? N9 Ba2 Cl8 77.48(16) 5_666 . ? O11 Ba2 Mo5 102.0(2) . . ? N9 Ba2 Mo5 32.88(14) . . ? N9 Ba2 Mo5 104.12(17) 6_565 . ? N9 Ba2 Mo5 32.83(14) 2_656 . ? N9 Ba2 Mo5 101.63(16) 5_666 . ? Cl8 Ba2 Mo5 101.40(4) . . ? O11 Ba2 Mo5 102.0(2) . 5_666 ? N9 Ba2 Mo5 104.12(17) . 5_666 ? N9 Ba2 Mo5 32.88(15) 6_565 5_666 ? N9 Ba2 Mo5 101.63(16) 2_656 5_666 ? N9 Ba2 Mo5 32.83(14) 5_666 5_666 ? Cl8 Ba2 Mo5 101.40(4) . 5_666 ? Mo5 Ba2 Mo5 118.23(3) . 5_666 ? O11 Ba2 Ba2 114.0(5) . 5_666 ? N9 Ba2 Ba2 54.52(17) . 5_666 ? N9 Ba2 Ba2 54.52(17) 6_565 5_666 ? N9 Ba2 Ba2 51.52(16) 2_656 5_666 ? N9 Ba2 Ba2 51.52(16) 5_666 5_666 ? Cl8 Ba2 Ba2 112.64(8) . 5_666 ? Mo5 Ba2 Ba2 59.113(17) . 5_666 ? Mo5 Ba2 Ba2 59.113(17) 5_666 5_666 ? O11 Ba2 Cl6 42.0(5) . . ? N9 Ba2 Cl6 108.67(16) . . ? N9 Ba2 Cl6 108.67(16) 6_565 . ? N9 Ba2 Cl6 140.33(15) 2_656 . ? N9 Ba2 Cl6 140.33(15) 5_666 . ? Cl8 Ba2 Cl6 91.44(7) . . ? Mo5 Ba2 Cl6 117.948(17) . . ? Mo5 Ba2 Cl6 117.948(17) 5_666 . ? Ba2 Ba2 Cl6 155.92(4) 5_666 . ? O11 Ba2 Cl7 79.6(3) . 5_667 ? N9 Ba2 Cl7 155.89(18) . 5_667 ? N9 Ba2 Cl7 93.3(2) 6_565 5_667 ? N9 Ba2 Cl7 143.16(18) 2_656 5_667 ? N9 Ba2 Cl7 88.78(19) 5_666 5_667 ? Cl8 Ba2 Cl7 66.75(11) . 5_667 ? Mo5 Ba2 Cl7 162.40(10) . 5_667 ? Mo5 Ba2 Cl7 77.98(11) 5_666 5_667 ? Ba2 Ba2 Cl7 136.51(11) 5_666 5_667 ? Cl6 Ba2 Cl7 52.31(11) . 5_667 ? O11 Ba2 Cl7 79.6(3) . 2_657 ? N9 Ba2 Cl7 93.3(2) . 2_657 ? N9 Ba2 Cl7 155.89(18) 6_565 2_657 ? N9 Ba2 Cl7 88.78(19) 2_656 2_657 ? N9 Ba2 Cl7 143.16(18) 5_666 2_657 ? Cl8 Ba2 Cl7 66.75(11) . 2_657 ? Mo5 Ba2 Cl7 77.98(11) . 2_657 ? Mo5 Ba2 Cl7 162.40(10) 5_666 2_657 ? Ba2 Ba2 Cl7 136.51(11) 5_666 2_657 ? Cl6 Ba2 Cl7 52.31(12) . 2_657 ? Cl7 Ba2 Cl7 85.2(2) 5_667 2_657 ? O11 Ba3 N10 82.5(4) . 7_556 ? O11 Ba3 N10 82.5(4) . 4_556 ? N10 Ba3 N10 86.0(4) 7_556 4_556 ? O11 Ba3 Cl8 156.0(5) . 1_455 ? N10 Ba3 Cl8 80.01(19) 7_556 1_455 ? N10 Ba3 Cl8 80.01(19) 4_556 1_455 ? O11 Ba3 Cl8 133.7(5) . 5_667 ? N10 Ba3 Cl8 127.6(2) 7_556 5_667 ? N10 Ba3 Cl8 127.6(2) 4_556 5_667 ? Cl8 Ba3 Cl8 70.26(11) 1_455 5_667 ? O11 Ba3 Cl7 79.8(3) . 6_565 ? N10 Ba3 Cl7 161.6(2) 7_556 6_565 ? N10 Ba3 Cl7 86.6(2) 4_556 6_565 ? Cl8 Ba3 Cl7 115.28(14) 1_455 6_565 ? Cl8 Ba3 Cl7 69.68(12) 5_667 6_565 ? O11 Ba3 Cl7 79.8(3) . . ? N10 Ba3 Cl7 86.6(2) 7_556 . ? N10 Ba3 Cl7 161.6(2) 4_556 . ? Cl8 Ba3 Cl7 115.28(14) 1_455 . ? Cl8 Ba3 Cl7 69.68(12) 5_667 . ? Cl7 Ba3 Cl7 95.2(3) 6_565 . ? O11 Ba3 Cl6 42.7(5) . . ? N10 Ba3 Cl6 113.09(18) 7_556 . ? N10 Ba3 Cl6 113.09(18) 4_556 . ? Cl8 Ba3 Cl6 161.28(8) 1_455 . ? Cl8 Ba3 Cl6 91.02(7) 5_667 . ? Cl7 Ba3 Cl6 55.11(14) 6_565 . ? Cl7 Ba3 Cl6 55.11(14) . . ? O11 Ba3 Cl7 98.83(14) . 7_557 ? N10 Ba3 Cl7 60.7(2) 7_556 7_557 ? N10 Ba3 Cl7 146.0(2) 4_556 7_557 ? Cl8 Ba3 Cl7 86.82(11) 1_455 7_557 ? Cl8 Ba3 Cl7 75.14(10) 5_667 7_557 ? Cl7 Ba3 Cl7 127.22(6) 6_565 7_557 ? Cl7 Ba3 Cl7 34.8(3) . 7_557 ? Cl6 Ba3 Cl7 88.37(12) . 7_557 ? O11 Ba3 Cl7 98.83(14) . 4_557 ? N10 Ba3 Cl7 146.0(2) 7_556 4_557 ? N10 Ba3 Cl7 60.7(2) 4_556 4_557 ? Cl8 Ba3 Cl7 86.82(11) 1_455 4_557 ? Cl8 Ba3 Cl7 75.14(10) 5_667 4_557 ? Cl7 Ba3 Cl7 34.8(3) 6_565 4_557 ? Cl7 Ba3 Cl7 127.22(6) . 4_557 ? Cl6 Ba3 Cl7 88.37(12) . 4_557 ? Cl7 Ba3 Cl7 150.0(2) 7_557 4_557 ? O11 Ba3 Ba1 46.6(5) . . ? N10 Ba3 Ba1 52.2(2) 7_556 . ? N10 Ba3 Ba1 52.2(2) 4_556 . ? Cl8 Ba3 Ba1 109.41(8) 1_455 . ? Cl8 Ba3 Ba1 179.67(7) 5_667 . ? Cl7 Ba3 Ba1 110.52(11) 6_565 . ? Cl7 Ba3 Ba1 110.52(11) . . ? Cl6 Ba3 Ba1 89.31(2) . . ? Cl7 Ba3 Ba1 104.87(10) 7_557 . ? Cl7 Ba3 Ba1 104.87(10) 4_557 . ? O11 Ba3 Ba4 46.64(6) . 6_565 ? N10 Ba3 Ba4 110.0(2) 7_556 6_565 ? N10 Ba3 Ba4 50.01(18) 4_556 6_565 ? Cl8 Ba3 Ba4 126.38(4) 1_455 6_565 ? Cl8 Ba3 Ba4 122.37(4) 5_667 6_565 ? Cl7 Ba3 Ba4 53.10(11) 6_565 6_565 ? Cl7 Ba3 Ba4 117.76(14) . 6_565 ? Cl6 Ba3 Ba4 63.418(16) . 6_565 ? Cl7 Ba3 Ba4 145.13(10) 7_557 6_565 ? Cl7 Ba3 Ba4 54.92(10) 4_557 6_565 ? Ba1 Ba3 Ba4 57.797(17) . 6_565 ? N9 Ba4 N9 74.3(2) . 7_556 ? N9 Ba4 O11 74.3(4) . . ? N9 Ba4 O11 123.4(4) 7_556 . ? N9 Ba4 N10 63.4(2) . 2_656 ? N9 Ba4 N10 90.4(2) 7_556 2_656 ? O11 Ba4 N10 115.0(3) . 2_656 ? N9 Ba4 N10 95.0(3) . 7_556 ? N9 Ba4 N10 63.5(2) 7_556 7_556 ? O11 Ba4 N10 73.7(4) . 7_556 ? N10 Ba4 N10 150.7(4) 2_656 7_556 ? N9 Ba4 Cl8 128.27(17) . 3_445 ? N9 Ba4 Cl8 77.78(18) 7_556 3_445 ? O11 Ba4 Cl8 155.0(4) . 3_445 ? N10 Ba4 Cl8 74.36(18) 2_656 3_445 ? N10 Ba4 Cl8 110.07(18) 7_556 3_445 ? N9 Ba4 Cl7 149.9(2) . . ? N9 Ba4 Cl7 128.6(2) 7_556 . ? O11 Ba4 Cl7 76.2(4) . . ? N10 Ba4 Cl7 126.5(2) 2_656 . ? N10 Ba4 Cl7 82.2(2) 7_556 . ? Cl8 Ba4 Cl7 79.88(14) 3_445 . ? N9 Ba4 Cl7 96.00(19) . 2_657 ? N9 Ba4 Cl7 150.53(19) 7_556 2_657 ? O11 Ba4 Cl7 78.4(4) . 2_657 ? N10 Ba4 Cl7 60.9(2) 2_656 2_657 ? N10 Ba4 Cl7 145.9(2) 7_556 2_657 ? Cl8 Ba4 Cl7 87.69(14) 3_445 2_657 ? Cl7 Ba4 Cl7 72.23(19) . 2_657 ? N9 Ba4 Cl7 155.70(19) . 7_557 ? N9 Ba4 Cl7 92.8(2) 7_556 7_557 ? O11 Ba4 Cl7 97.2(4) . 7_557 ? N10 Ba4 Cl7 138.7(2) 2_656 7_557 ? N10 Ba4 Cl7 60.7(2) 7_556 7_557 ? Cl8 Ba4 Cl7 66.18(12) 3_445 7_557 ? Cl7 Ba4 Cl7 35.8(3) . 7_557 ? Cl7 Ba4 Cl7 104.66(19) 2_657 7_557 ? N9 Ba4 Mo5 80.75(16) . 7_556 ? N9 Ba4 Mo5 31.91(15) 7_556 7_556 ? O11 Ba4 Mo5 97.2(4) . 7_556 ? N10 Ba4 Mo5 120.1(2) 2_656 7_556 ? N10 Ba4 Mo5 31.93(18) 7_556 7_556 ? Cl8 Ba4 Mo5 97.17(7) 3_445 7_556 ? Cl7 Ba4 Mo5 108.85(13) . 7_556 ? Cl7 Ba4 Mo5 175.12(12) 2_657 7_556 ? Cl7 Ba4 Mo5 77.74(12) 7_557 7_556 ? N9 Ba4 Mo5 31.64(15) . . ? N9 Ba4 Mo5 80.32(15) 7_556 . ? O11 Ba4 Mo5 95.7(3) . . ? N10 Ba4 Mo5 31.72(18) 2_656 . ? N10 Ba4 Mo5 124.0(2) 7_556 . ? Cl8 Ba4 Mo5 101.52(6) 3_445 . ? Cl7 Ba4 Mo5 149.76(14) . . ? Cl7 Ba4 Mo5 77.63(10) 2_657 . ? Cl7 Ba4 Mo5 167.12(12) 7_557 . ? Mo5 Ba4 Mo5 100.98(2) 7_556 . ? N9 Ba4 Ba1 48.00(15) . . ? N9 Ba4 Ba1 76.61(17) 7_556 . ? O11 Ba4 Ba1 47.5(4) . . ? N10 Ba4 Ba1 111.23(18) 2_656 . ? N10 Ba4 Ba1 52.35(19) 7_556 . ? Cl8 Ba4 Ba1 153.77(7) 3_445 . ? Cl7 Ba4 Ba1 112.40(11) . . ? Cl7 Ba4 Ba1 117.77(12) 2_657 . ? Cl7 Ba4 Ba1 109.57(10) 7_557 . ? Mo5 Ba4 Ba1 57.36(2) 7_556 . ? Mo5 Ba4 Ba1 79.61(2) . . ? N10 Mo5 N10 106.1(6) . 2_656 ? N10 Mo5 N9 111.2(4) . 2_656 ? N10 Mo5 N9 111.7(4) 2_656 2_656 ? N10 Mo5 N9 111.7(4) . . ? N10 Mo5 N9 111.2(4) 2_656 . ? N9 Mo5 N9 105.1(5) 2_656 . ? N10 Mo5 Ba2 157.7(3) . . ? N10 Mo5 Ba2 96.1(3) 2_656 . ? N9 Mo5 Ba2 60.3(3) 2_656 . ? N9 Mo5 Ba2 56.8(2) . . ? N10 Mo5 Ba2 96.1(3) . 5_666 ? N10 Mo5 Ba2 157.7(3) 2_656 5_666 ? N9 Mo5 Ba2 56.8(2) 2_656 5_666 ? N9 Mo5 Ba2 60.3(3) . 5_666 ? Ba2 Mo5 Ba2 61.77(3) . 5_666 ? N10 Mo5 Ba1 61.1(3) . 7_556 ? N10 Mo5 Ba1 56.9(3) 2_656 7_556 ? N9 Mo5 Ba1 158.4(2) 2_656 7_556 ? N9 Mo5 Ba1 96.4(2) . 7_556 ? Ba2 Mo5 Ba1 134.393(19) . 7_556 ? Ba2 Mo5 Ba1 140.375(19) 5_666 7_556 ? N10 Mo5 Ba1 56.9(3) . 3_545 ? N10 Mo5 Ba1 61.1(3) 2_656 3_545 ? N9 Mo5 Ba1 96.4(2) 2_656 3_545 ? N9 Mo5 Ba1 158.4(2) . 3_545 ? Ba2 Mo5 Ba1 140.375(19) . 3_545 ? Ba2 Mo5 Ba1 134.393(19) 5_666 3_545 ? Ba1 Mo5 Ba1 62.18(3) 7_556 3_545 ? N10 Mo5 Ba4 59.5(3) . 7_556 ? N10 Mo5 Ba4 117.1(3) 2_656 7_556 ? N9 Mo5 Ba4 130.9(3) 2_656 7_556 ? N9 Mo5 Ba4 52.9(3) . 7_556 ? Ba2 Mo5 Ba4 108.79(3) . 7_556 ? Ba2 Mo5 Ba4 75.62(2) 5_666 7_556 ? Ba1 Mo5 Ba4 64.947(19) 7_556 7_556 ? Ba1 Mo5 Ba4 110.48(3) 3_545 7_556 ? N10 Mo5 Ba4 117.1(3) . 8 ? N10 Mo5 Ba4 59.5(3) 2_656 8 ? N9 Mo5 Ba4 52.9(3) 2_656 8 ? N9 Mo5 Ba4 130.9(3) . 8 ? Ba2 Mo5 Ba4 75.62(2) . 8 ? Ba2 Mo5 Ba4 108.79(3) 5_666 8 ? Ba1 Mo5 Ba4 110.48(3) 7_556 8 ? Ba1 Mo5 Ba4 64.947(19) 3_545 8 ? Ba4 Mo5 Ba4 175.08(4) 7_556 8 ? N10 Mo5 Ba4 59.0(3) . 2_656 ? N10 Mo5 Ba4 123.4(3) 2_656 2_656 ? N9 Mo5 Ba4 52.2(3) 2_656 2_656 ? N9 Mo5 Ba4 125.3(3) . 2_656 ? Ba2 Mo5 Ba4 109.83(3) . 2_656 ? Ba2 Mo5 Ba4 67.15(2) 5_666 2_656 ? Ba1 Mo5 Ba4 115.73(3) 7_556 2_656 ? Ba1 Mo5 Ba4 67.348(18) 3_545 2_656 ? Ba4 Mo5 Ba4 101.12(2) 7_556 2_656 ? Ba4 Mo5 Ba4 79.02(2) 8 2_656 ? N10 Mo5 Ba4 123.4(3) . . ? N10 Mo5 Ba4 59.0(3) 2_656 . ? N9 Mo5 Ba4 125.3(3) 2_656 . ? N9 Mo5 Ba4 52.2(3) . . ? Ba2 Mo5 Ba4 67.15(2) . . ? Ba2 Mo5 Ba4 109.83(3) 5_666 . ? Ba1 Mo5 Ba4 67.348(18) 7_556 . ? Ba1 Mo5 Ba4 115.73(3) 3_545 . ? Ba4 Mo5 Ba4 79.02(2) 7_556 . ? Ba4 Mo5 Ba4 101.12(2) 8 . ? Ba4 Mo5 Ba4 176.73(4) 2_656 . ? Ba3 Cl6 Ba3 180.0 5_667 . ? Ba3 Cl6 Ba2 82.92(2) 5_667 . ? Ba3 Cl6 Ba2 97.08(2) . . ? Ba3 Cl6 Ba2 97.08(2) 5_667 5_667 ? Ba3 Cl6 Ba2 82.92(2) . 5_667 ? Ba2 Cl6 Ba2 180.0 . 5_667 ? Ba3 Cl7 Ba4 73.97(14) . . ? Ba3 Cl7 Ba4 137.0(3) . 2_657 ? Ba4 Cl7 Ba4 105.84(17) . 2_657 ? Ba3 Cl7 Ba4 100.39(15) . 7_557 ? Ba4 Cl7 Ba4 144.2(3) . 7_557 ? Ba4 Cl7 Ba4 101.85(17) 2_657 7_557 ? Ba3 Cl7 Ba2 85.71(16) . 5_667 ? Ba4 Cl7 Ba2 138.7(2) . 5_667 ? Ba4 Cl7 Ba2 66.09(14) 2_657 5_667 ? Ba4 Cl7 Ba2 73.94(13) 7_557 5_667 ? Ba3 Cl7 Ba3 145.2(3) . 7_557 ? Ba4 Cl7 Ba3 97.40(18) . 7_557 ? Ba4 Cl7 Ba3 77.70(12) 2_657 7_557 ? Ba4 Cl7 Ba3 66.72(13) 7_557 7_557 ? Ba2 Cl7 Ba3 118.38(18) 5_667 7_557 ? Ba2 Cl8 Ba3 155.64(14) . 1_655 ? Ba2 Cl8 Ba3 94.62(9) . 5_667 ? Ba3 Cl8 Ba3 109.74(11) 1_655 5_667 ? Ba2 Cl8 Ba4 83.59(7) . 8 ? Ba3 Cl8 Ba4 88.96(6) 1_655 8 ? Ba3 Cl8 Ba4 107.39(6) 5_667 8 ? Ba2 Cl8 Ba4 83.59(7) . 3 ? Ba3 Cl8 Ba4 88.96(6) 1_655 3 ? Ba3 Cl8 Ba4 107.39(6) 5_667 3 ? Ba4 Cl8 Ba4 143.70(13) 8 3 ? Ba2 Cl8 Ba1 79.90(9) . 5_666 ? Ba3 Cl8 Ba1 75.74(8) 1_655 5_666 ? Ba3 Cl8 Ba1 174.52(12) 5_667 5_666 ? Ba4 Cl8 Ba1 72.19(6) 8 5_666 ? Ba4 Cl8 Ba1 72.19(6) 3 5_666 ? Mo5 N9 Ba4 96.1(3) . . ? Mo5 N9 Ba1 176.9(4) . . ? Ba4 N9 Ba1 84.1(2) . . ? Mo5 N9 Ba4 95.2(3) . 7_556 ? Ba4 N9 Ba4 105.7(2) . 7_556 ? Ba1 N9 Ba4 87.8(2) . 7_556 ? Mo5 N9 Ba2 90.4(3) . . ? Ba4 N9 Ba2 85.4(2) . . ? Ba1 N9 Ba2 86.5(2) . . ? Ba4 N9 Ba2 166.9(3) 7_556 . ? Mo5 N9 Ba2 86.9(3) . 5_666 ? Ba4 N9 Ba2 159.2(3) . 5_666 ? Ba1 N9 Ba2 91.9(2) . 5_666 ? Ba4 N9 Ba2 94.4(3) 7_556 5_666 ? Ba2 N9 Ba2 73.95(18) . 5_666 ? Mo5 N10 Ba3 168.9(5) . 7_556 ? Mo5 N10 Ba1 91.0(4) . 3_545 ? Ba3 N10 Ba1 89.2(3) 7_556 3_545 ? Mo5 N10 Ba4 89.3(3) . 2_656 ? Ba3 N10 Ba4 101.7(3) 7_556 2_656 ? Ba1 N10 Ba4 81.7(2) 3_545 2_656 ? Mo5 N10 Ba4 88.6(3) . 7_556 ? Ba3 N10 Ba4 85.8(2) 7_556 7_556 ? Ba1 N10 Ba4 150.3(4) 3_545 7_556 ? Ba4 N10 Ba4 128.0(3) 2_656 7_556 ? Mo5 N10 Ba1 86.9(4) . 7_556 ? Ba3 N10 Ba1 82.5(2) 7_556 7_556 ? Ba1 N10 Ba1 74.0(2) 3_545 7_556 ? Ba4 N10 Ba1 155.4(3) 2_656 7_556 ? Ba4 N10 Ba1 76.3(2) 7_556 7_556 ? Ba3 O11 Ba2 178.2(9) . . ? Ba3 O11 Ba1 90.7(5) . . ? Ba2 O11 Ba1 91.0(6) . . ? Ba3 O11 Ba4 91.9(3) . . ? Ba2 O11 Ba4 88.3(3) . . ? Ba1 O11 Ba4 83.3(4) . . ? Ba3 O11 Ba4 91.9(3) . 6_565 ? Ba2 O11 Ba4 88.3(3) . 6_565 ? Ba1 O11 Ba4 83.3(4) . 6_565 ? Ba4 O11 Ba4 166.2(8) . 6_565 ? _diffrn_measured_fraction_theta_max 0.825 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.898 _refine_diff_density_max 2.165 _refine_diff_density_min -2.432 _refine_diff_density_rms 0.458