# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email xiongrg@seu.edu.cn _publ_contact_author_name 'Xiong, Ren-Gen' loop_ _publ_author_name 'Xiong, Ren-Gen' 'Cai, Hong-Ling' 'Zhang, Yi' 'Da-Wei, Fu' data_1 _database_code_depnum_ccdc_archive 'CCDC 879656' #TrackingRef '- 93K.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H56 Ba2 N4 O24' _chemical_formula_weight 1059.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 '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' 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' _cell_length_a 27.108(5) _cell_length_b 17.406(4) _cell_length_c 17.248(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8138(3) _cell_formula_units_Z 8 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.729 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4256 _exptl_absorpt_coefficient_mu 2.012 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 84995 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0307 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 27.48 _reflns_number_total 18620 _reflns_number_gt 17533 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0281P)^2^+3.5809P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 18620 _refine_ls_number_parameters 973 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0278 _refine_ls_R_factor_gt 0.0250 _refine_ls_wR_factor_ref 0.0671 _refine_ls_wR_factor_gt 0.0607 _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_restrained_S_all 1.143 _refine_ls_shift/su_max 0.008 _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 Ba2 Ba -1.032917(6) -0.485780(11) 0.891026(11) 0.00848(5) Uani 1 1 d . . . Ba4 Ba -1.283354(7) -0.512740(11) 0.893802(11) 0.00921(4) Uani 1 1 d . . . O1 O -1.29740(10) -0.38086(16) 0.79911(16) 0.0188(6) Uani 1 1 d . . . O1W O -1.20766(10) -0.58924(18) 0.96954(19) 0.0337(8) Uani 1 1 d . . . H1 H -1.1962 -0.6278 0.9936 0.051 Uiso 1 1 d R . . H2 H -1.1847 -0.5626 0.9497 0.051 Uiso 1 1 d R . . O2 O -1.32678(10) -0.37665(14) 0.95453(17) 0.0175(6) Uani 1 1 d . . . O2W O -1.21054(10) -0.40636(17) 0.93877(19) 0.0322(8) Uani 1 1 d . . . H3 H -1.2063 -0.3710 0.9721 0.048 Uiso 1 1 d R . . H4 H -1.1846 -0.4332 0.9337 0.048 Uiso 1 1 d R . . O3 O -1.32152(10) -0.50278(15) 1.05033(16) 0.0163(6) Uani 1 1 d . . . O3W O -0.96026(10) -0.38311(18) 0.9416(2) 0.0306(8) Uani 1 1 d . . . H5 H -0.9315 -0.4014 0.9642 0.046 Uiso 1 1 d R . . H6 H -0.9650 -0.3305 0.9355 0.046 Uiso 1 1 d R . . O4 O -1.32914(10) -0.64215(15) 0.97074(16) 0.0177(6) Uani 1 1 d . . . O4W O -0.95419(10) -0.56393(17) 0.95475(19) 0.0246(7) Uani 1 1 d . . . H7 H -0.9482 -0.6112 0.9634 0.037 Uiso 1 1 d R . . H8 H -0.9484 -0.5525 0.9071 0.037 Uiso 1 1 d R . . O5 O -1.29776(10) -0.66028(15) 0.81671(16) 0.0191(6) Uani 1 1 d . . . O6 O -1.29406(10) -0.52535(16) 0.73073(16) 0.0195(6) Uani 1 1 d . . . O7 O -1.03800(10) -0.62045(17) 0.79593(17) 0.0156(6) Uani 1 1 d . . . O8 O -1.05024(10) -0.47634(15) 0.72764(16) 0.0148(5) Uani 1 1 d . . . O9 O -1.05874(10) -0.34253(14) 0.81657(16) 0.0149(6) Uani 1 1 d . . . O10 O -1.08155(10) -0.36431(15) 0.97308(16) 0.0153(6) Uani 1 1 d . . . O11 O -1.06639(10) -0.50277(15) 1.04883(16) 0.0148(6) Uani 1 1 d . . . O12 O -1.06578(10) -0.63053(15) 0.95181(16) 0.0167(6) Uani 1 1 d . . . O13 O -1.19504(10) -0.52681(19) 0.80388(16) 0.0293(7) Uani 1 1 d . . . O14 O -1.13447(10) -0.50063(16) 0.87734(16) 0.0220(7) Uani 1 1 d . . . O15 O -1.38426(10) -0.51945(15) 0.86643(17) 0.0182(6) Uani 1 1 d . . . O16 O -1.44744(10) -0.52908(19) 0.79468(16) 0.0270(7) Uani 1 1 d . . . N1 N -1.14940(13) -0.5249(2) 0.8126(2) 0.0311(9) Uani 1 1 d . . . N2 N -1.40167(14) -0.5275(3) 0.7991(2) 0.0376(11) Uani 1 1 d . . . C1 C -1.32893(14) -0.3219(2) 0.8288(3) 0.0250(9) Uani 1 1 d . . . H1A H -1.3638 -0.3381 0.8242 0.030 Uiso 1 1 calc R . . H1B H -1.3244 -0.2742 0.7984 0.030 Uiso 1 1 calc R . . C2 C -1.31651(15) -0.3074(2) 0.9120(3) 0.0243(9) Uani 1 1 d . . . H2A H -1.2812 -0.2936 0.9172 0.029 Uiso 1 1 calc R . . H2B H -1.3366 -0.2645 0.9324 0.029 Uiso 1 1 calc R . . C3 C -1.32011(15) -0.3663(2) 1.0360(3) 0.0225(9) Uani 1 1 d . . . H3A H -1.3355 -0.3175 1.0530 0.027 Uiso 1 1 calc R . . H3B H -1.2845 -0.3646 1.0487 0.027 Uiso 1 1 calc R . . C4 C -1.34420(15) -0.4332(2) 1.0758(2) 0.0215(9) Uani 1 1 d . . . H4A H -1.3405 -0.4280 1.1327 0.026 Uiso 1 1 calc R . . H4B H -1.3799 -0.4341 1.0634 0.026 Uiso 1 1 calc R . . C5 C -1.34684(15) -0.5678(2) 1.0825(2) 0.0220(9) Uani 1 1 d . . . H5A H -1.3821 -0.5659 1.0677 0.026 Uiso 1 1 calc R . . H5B H -1.3447 -0.5662 1.1398 0.026 Uiso 1 1 calc R . . C6 C -1.32427(15) -0.6403(2) 1.0533(2) 0.0205(9) Uani 1 1 d . . . H6A H -1.2890 -0.6425 1.0679 0.025 Uiso 1 1 calc R . . H6B H -1.3412 -0.6852 1.0764 0.025 Uiso 1 1 calc R . . C7 C -1.31604(16) -0.7156(2) 0.9399(3) 0.0244(9) Uani 1 1 d . . . H7A H -1.3349 -0.7566 0.9665 0.029 Uiso 1 1 calc R . . H7B H -1.2804 -0.7254 0.9478 0.029 Uiso 1 1 calc R . . C8 C -1.32792(16) -0.7153(2) 0.8552(3) 0.0239(9) Uani 1 1 d . . . H8A H -1.3220 -0.7669 0.8331 0.029 Uiso 1 1 calc R . . H8B H -1.3631 -0.7022 0.8476 0.029 Uiso 1 1 calc R . . C9 C -1.30770(16) -0.6588(3) 0.7350(2) 0.0248(9) Uani 1 1 d . . . H9A H -1.3433 -0.6494 0.7261 0.030 Uiso 1 1 calc R . . H9B H -1.2990 -0.7090 0.7117 0.030 Uiso 1 1 calc R . . C10 C -1.27820(15) -0.5968(2) 0.6981(2) 0.0233(9) Uani 1 1 d . . . H10A H -1.2426 -0.6049 0.7082 0.028 Uiso 1 1 calc R . . H10B H -1.2835 -0.5968 0.6413 0.028 Uiso 1 1 calc R . . C11 C -1.27621(15) -0.4597(3) 0.6905(2) 0.0247(9) Uani 1 1 d . . . H11A H -1.2802 -0.4667 0.6339 0.030 Uiso 1 1 calc R . . H11B H -1.2408 -0.4517 0.7019 0.030 Uiso 1 1 calc R . . C12 C -1.30554(17) -0.3926(3) 0.7174(2) 0.0278(10) Uani 1 1 d . . . H12A H -1.2956 -0.3461 0.6883 0.033 Uiso 1 1 calc R . . H12B H -1.3410 -0.4019 0.7077 0.033 Uiso 1 1 calc R . . C13 C -1.04871(16) -0.6115(2) 0.7153(2) 0.0172(8) Uani 1 1 d . . . H13A H -1.0849 -0.6117 0.7074 0.021 Uiso 1 1 calc R . . H13B H -1.0346 -0.6552 0.6860 0.021 Uiso 1 1 calc R . . C14 C -1.02761(14) -0.5379(2) 0.6855(2) 0.0173(8) Uani 1 1 d . . . H14A H -0.9914 -0.5371 0.6933 0.021 Uiso 1 1 calc R . . H14B H -1.0345 -0.5325 0.6294 0.021 Uiso 1 1 calc R . . C15 C -1.03912(14) -0.4024(2) 0.6961(2) 0.0167(8) Uani 1 1 d . . . H15A H -1.0455 -0.4020 0.6396 0.020 Uiso 1 1 calc R . . H15B H -1.0039 -0.3899 0.7048 0.020 Uiso 1 1 calc R . . C16 C -1.07133(14) -0.3444(2) 0.7359(2) 0.0175(8) Uani 1 1 d . . . H16A H -1.0663 -0.2930 0.7125 0.021 Uiso 1 1 calc R . . H16B H -1.1065 -0.3587 0.7296 0.021 Uiso 1 1 calc R . . C17 C -1.09021(15) -0.2911(2) 0.8584(3) 0.0198(9) Uani 1 1 d . . . H17A H -1.1248 -0.3090 0.8552 0.024 Uiso 1 1 calc R . . H17B H -1.0883 -0.2390 0.8356 0.024 Uiso 1 1 calc R . . C18 C -1.07389(16) -0.2890(2) 0.9414(2) 0.0191(9) Uani 1 1 d . . . H18A H -1.0386 -0.2747 0.9447 0.023 Uiso 1 1 calc R . . H18B H -1.0934 -0.2505 0.9706 0.023 Uiso 1 1 calc R . . C19 C -1.07407(16) -0.3668(2) 1.0553(2) 0.0186(8) Uani 1 1 d . . . H19A H -1.0917 -0.3239 1.0807 0.022 Uiso 1 1 calc R . . H19B H -1.0385 -0.3624 1.0676 0.022 Uiso 1 1 calc R . . C20 C -1.09376(13) -0.4421(2) 1.0834(2) 0.0167(8) Uani 1 1 d . . . H20A H -1.0909 -0.4451 1.1406 0.020 Uiso 1 1 calc R . . H20B H -1.1290 -0.4469 1.0695 0.020 Uiso 1 1 calc R . . C21 C -1.08432(14) -0.5760(2) 1.0742(2) 0.0193(9) Uani 1 1 d . . . H21A H -1.1200 -0.5804 1.0625 0.023 Uiso 1 1 calc R . . H21B H -1.0799 -0.5809 1.1310 0.023 Uiso 1 1 calc R . . C22 C -1.05646(14) -0.6385(2) 1.0334(2) 0.0181(8) Uani 1 1 d . . . H22A H -1.0207 -0.6338 1.0441 0.022 Uiso 1 1 calc R . . H22B H -1.0677 -0.6895 1.0518 0.022 Uiso 1 1 calc R . . C23 C -1.04958(16) -0.6967(2) 0.9101(2) 0.0213(9) Uani 1 1 d . . . H23A H -1.0656 -0.7434 0.9309 0.026 Uiso 1 1 calc R . . H23B H -1.0134 -0.7026 0.9152 0.026 Uiso 1 1 calc R . . C24 C -1.06328(15) -0.6857(2) 0.8268(2) 0.0207(9) Uani 1 1 d . . . H24A H -1.0544 -0.7321 0.7967 0.025 Uiso 1 1 calc R . . H24B H -1.0994 -0.6779 0.8223 0.025 Uiso 1 1 calc R . . Ba1 Ba -0.410555(7) 0.019058(12) 0.742751(10) 0.00856(5) Uani 1 1 d . . . Ba3 Ba -0.658594(7) 0.016927(11) 0.756887(11) 0.00967(5) Uani 1 1 d . . . O5W O -0.58132(10) -0.06190(16) 0.69138(19) 0.0257(7) Uani 1 1 d . . . H9 H -0.5828 -0.0754 0.6441 0.039 Uiso 1 1 d R . . H10 H -0.5561 -0.0728 0.7184 0.039 Uiso 1 1 d R . . O6W O -0.58614(10) 0.12061(16) 0.70710(18) 0.0227(6) Uani 1 1 d . . . H11 H -0.5827 0.1469 0.6658 0.034 Uiso 1 1 d R . . H12 H -0.5600 0.0956 0.7171 0.034 Uiso 1 1 d R . . O7W O -0.33623(9) -0.06770(15) 0.68011(17) 0.0207(6) Uani 1 1 d . . . H13 H -0.3398 -0.1164 0.6764 0.031 Uiso 1 1 d R . . H14 H -0.3107 -0.0565 0.7062 0.031 Uiso 1 1 d R . . O8W O -0.34510(10) 0.11739(16) 0.66668(17) 0.0263(7) Uani 1 1 d . . . H15 H -0.3174 0.0975 0.6419 0.039 Uiso 1 1 d R . . H16 H -0.3510 0.1701 0.6661 0.039 Uiso 1 1 d R . . O17 O -0.66347(10) -0.11604(15) 0.85871(16) 0.0171(6) Uani 1 1 d . . . O18 O -0.69185(10) -0.13078(15) 0.70267(15) 0.0175(6) Uani 1 1 d . . . O19 O -0.69347(10) -0.00527(15) 0.59871(17) 0.0148(6) Uani 1 1 d . . . O20 O -0.70510(10) 0.13598(14) 0.67025(15) 0.0140(5) Uani 1 1 d . . . O21 O -0.68349(9) 0.16261(14) 0.82548(15) 0.0132(5) Uani 1 1 d . . . O22 O -0.67700(9) 0.03123(15) 0.91984(15) 0.0142(5) Uani 1 1 d . . . O23 O -0.41267(10) -0.11602(16) 0.83851(16) 0.0148(6) Uani 1 1 d . . . O24 O -0.44957(10) -0.12403(14) 0.68690(15) 0.0139(5) Uani 1 1 d . . . O25 O -0.45169(10) 0.00229(14) 0.59002(16) 0.0137(5) Uani 1 1 d . . . O26 O -0.46393(9) 0.14075(15) 0.66764(16) 0.0148(6) Uani 1 1 d . . . O27 O -0.42999(10) 0.16289(14) 0.82091(16) 0.0140(5) Uani 1 1 d . . . O28 O -0.41612(9) 0.02905(14) 0.90763(16) 0.0148(6) Uani 1 1 d . . . O29 O -0.51062(10) 0.01708(15) 0.77945(17) 0.0179(6) Uani 1 1 d . . . O30 O -0.57266(10) 0.02706(18) 0.85297(16) 0.0259(7) Uani 1 1 d . . . O31 O -0.26047(11) -0.00904(17) 0.7712(2) 0.0315(8) Uani 1 1 d . . . O32 O -0.31922(10) 0.05303(18) 0.81963(18) 0.0274(7) Uani 1 1 d . . . N3 N -0.52747(13) 0.0240(3) 0.8475(2) 0.0346(10) Uani 1 1 d . . . N4 N -0.27487(12) 0.0373(2) 0.8219(2) 0.0237(8) Uani 1 1 d . . . C25 C -0.68685(15) -0.1836(2) 0.8292(2) 0.0186(8) Uani 1 1 d . . . H25A H -0.7231 -0.1786 0.8340 0.022 Uiso 1 1 calc R . . H25B H -0.6763 -0.2289 0.8596 0.022 Uiso 1 1 calc R . . C26 C -0.67317(14) -0.1944(2) 0.7459(2) 0.0203(8) Uani 1 1 d . . . H26A H -0.6369 -0.1972 0.7405 0.024 Uiso 1 1 calc R . . H26B H -0.6875 -0.2429 0.7260 0.024 Uiso 1 1 calc R . . C27 C -0.68379(14) -0.1398(2) 0.6210(2) 0.0178(8) Uani 1 1 d . . . H27A H -0.6946 -0.1915 0.6043 0.021 Uiso 1 1 calc R . . H27B H -0.6482 -0.1344 0.6092 0.021 Uiso 1 1 calc R . . C28 C -0.71218(14) -0.0802(2) 0.5792(2) 0.0195(8) Uani 1 1 d . . . H28A H -0.7093 -0.0885 0.5226 0.023 Uiso 1 1 calc R . . H28B H -0.7475 -0.0836 0.5935 0.023 Uiso 1 1 calc R . . C29 C -0.72358(14) 0.0544(2) 0.5652(2) 0.0165(8) Uani 1 1 d . . . H29A H -0.7579 0.0497 0.5843 0.020 Uiso 1 1 calc R . . H29B H -0.7240 0.0492 0.5081 0.020 Uiso 1 1 calc R . . C30 C -0.70311(14) 0.1306(2) 0.5872(2) 0.0161(8) Uani 1 1 d . . . H30A H -0.6686 0.1353 0.5691 0.019 Uiso 1 1 calc R . . H30B H -0.7228 0.1722 0.5634 0.019 Uiso 1 1 calc R . . C31 C -0.69815(14) 0.2124(2) 0.6983(2) 0.0158(8) Uani 1 1 d . . . H31A H -0.7180 0.2490 0.6675 0.019 Uiso 1 1 calc R . . H31B H -0.6630 0.2272 0.6943 0.019 Uiso 1 1 calc R . . C32 C -0.71435(13) 0.2134(2) 0.7815(2) 0.0154(8) Uani 1 1 d . . . H32A H -0.7119 0.2662 0.8024 0.018 Uiso 1 1 calc R . . H32B H -0.7492 0.1967 0.7853 0.018 Uiso 1 1 calc R . . C33 C -0.69712(14) 0.1628(2) 0.9052(2) 0.0168(8) Uani 1 1 d . . . H33A H -0.7324 0.1488 0.9105 0.020 Uiso 1 1 calc R . . H33B H -0.6924 0.2148 0.9272 0.020 Uiso 1 1 calc R . . C34 C -0.66552(14) 0.1057(2) 0.9485(2) 0.0168(8) Uani 1 1 d . . . H34A H -0.6301 0.1171 0.9400 0.020 Uiso 1 1 calc R . . H34B H -0.6724 0.1085 1.0047 0.020 Uiso 1 1 calc R . . C35 C -0.65571(14) -0.0290(2) 0.9651(2) 0.0177(8) Uani 1 1 d . . . H35A H -0.6634 -0.0212 1.0207 0.021 Uiso 1 1 calc R . . H35B H -0.6194 -0.0292 0.9588 0.021 Uiso 1 1 calc R . . C36 C -0.67676(16) -0.1034(2) 0.9380(2) 0.0206(9) Uani 1 1 d . . . H36A H -0.6640 -0.1459 0.9704 0.025 Uiso 1 1 calc R . . H36B H -0.7131 -0.1024 0.9430 0.025 Uiso 1 1 calc R . . C37 C -0.44386(15) -0.1773(2) 0.8134(2) 0.0164(8) Uani 1 1 d . . . H37A H -0.4788 -0.1637 0.8227 0.020 Uiso 1 1 calc R . . H37B H -0.4363 -0.2245 0.8432 0.020 Uiso 1 1 calc R . . C38 C -0.43571(15) -0.1913(2) 0.7289(2) 0.0177(8) Uani 1 1 d . . . H38A H -0.4005 -0.2033 0.7192 0.021 Uiso 1 1 calc R . . H38B H -0.4558 -0.2356 0.7115 0.021 Uiso 1 1 calc R . . C39 C -0.44428(14) -0.1338(2) 0.6054(2) 0.0177(8) Uani 1 1 d . . . H39A H -0.4580 -0.1841 0.5894 0.021 Uiso 1 1 calc R . . H39B H -0.4089 -0.1324 0.5910 0.021 Uiso 1 1 calc R . . C40 C -0.47143(14) -0.0701(2) 0.5653(2) 0.0160(8) Uani 1 1 d . . . H40A H -0.4678 -0.0753 0.5084 0.019 Uiso 1 1 calc R . . H40B H -0.5070 -0.0728 0.5781 0.019 Uiso 1 1 calc R . . C41 C -0.47891(14) 0.0640(2) 0.5567(2) 0.0184(8) Uani 1 1 d . . . H41A H -0.5141 0.0598 0.5715 0.022 Uiso 1 1 calc R . . H41B H -0.4767 0.0616 0.4995 0.022 Uiso 1 1 calc R . . C42 C -0.45851(15) 0.1387(2) 0.5848(2) 0.0178(8) Uani 1 1 d . . . H42A H -0.4233 0.1431 0.5705 0.021 Uiso 1 1 calc R . . H42B H -0.4766 0.1820 0.5609 0.021 Uiso 1 1 calc R . . C43 C -0.45400(15) 0.2154(2) 0.6983(2) 0.0169(8) Uani 1 1 d . . . H43A H -0.4753 0.2540 0.6727 0.020 Uiso 1 1 calc R . . H43B H -0.4191 0.2294 0.6887 0.020 Uiso 1 1 calc R . . C44 C -0.46405(13) 0.2145(2) 0.7844(2) 0.0159(8) Uani 1 1 d . . . H44A H -0.4601 0.2668 0.8060 0.019 Uiso 1 1 calc R . . H44B H -0.4983 0.1973 0.7942 0.019 Uiso 1 1 calc R . . C45 C -0.43778(14) 0.1606(2) 0.9033(2) 0.0170(8) Uani 1 1 d . . . H45A H -0.4724 0.1461 0.9146 0.020 Uiso 1 1 calc R . . H45B H -0.4315 0.2119 0.9260 0.020 Uiso 1 1 calc R . . C46 C -0.40313(15) 0.1026(2) 0.9381(2) 0.0176(8) Uani 1 1 d . . . H46A H -0.3686 0.1152 0.9245 0.021 Uiso 1 1 calc R . . H46B H -0.4062 0.1025 0.9953 0.021 Uiso 1 1 calc R . . C47 C -0.39106(15) -0.0338(2) 0.9441(2) 0.0190(8) Uani 1 1 d . . . H47A H -0.3919 -0.0278 1.0012 0.023 Uiso 1 1 calc R . . H47B H -0.3562 -0.0353 0.9273 0.023 Uiso 1 1 calc R . . C48 C -0.41675(16) -0.1060(2) 0.9210(2) 0.0189(9) Uani 1 1 d . . . H48A H -0.4017 -0.1504 0.9480 0.023 Uiso 1 1 calc R . . H48B H -0.4520 -0.1033 0.9360 0.023 Uiso 1 1 calc R . . O33 O -0.58929(10) 0.20987(17) 0.57830(17) 0.0256(7) Uani 1 1 d . . . O34 O -0.57209(10) 0.28812(16) 0.48888(16) 0.0224(6) Uani 1 1 d . . . N5 N -0.56115(13) 0.26212(19) 0.5545(2) 0.0199(7) Uani 1 1 d . . . O35 O -1.18659(10) -0.21595(16) 0.14067(16) 0.0237(6) Uani 1 1 d . . . O36 O -1.20357(11) -0.29886(17) 0.05558(17) 0.0269(7) Uani 1 1 d . . . N6 N -1.17576(12) -0.24589(19) 0.0766(2) 0.0204(7) Uani 1 1 d . . . O37 O -0.94640(10) -0.20602(15) 0.15065(16) 0.0201(6) Uani 1 1 d . . . O38 O -0.96182(11) -0.28214(18) 0.05929(17) 0.0268(7) Uani 1 1 d . . . N7 N -0.93370(13) -0.23246(19) 0.0859(2) 0.0193(7) Uani 1 1 d . . . O39 O -0.85311(10) -0.24737(16) 0.57401(18) 0.0259(7) Uani 1 1 d . . . O40 O -0.77565(10) -0.23709(17) 0.57223(18) 0.0287(7) Uani 1 1 d . . . N8 N -0.81214(12) -0.27333(18) 0.55114(19) 0.0180(7) 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 Ba2 0.00715(9) 0.00920(10) 0.00910(9) -0.00021(9) -0.00041(8) 0.00008(7) Ba4 0.00729(9) 0.01159(9) 0.00876(9) -0.00035(10) -0.00036(8) -0.00033(7) O1 0.0171(13) 0.0187(14) 0.0207(15) 0.0058(11) -0.0058(11) -0.0017(11) O1W 0.0169(14) 0.0399(19) 0.0444(19) 0.0268(16) -0.0052(13) 0.0018(13) O2 0.0172(13) 0.0104(13) 0.0249(15) -0.0018(11) 0.0005(11) -0.0006(10) O2W 0.0152(14) 0.0318(17) 0.050(2) -0.0220(15) -0.0028(13) 0.0017(13) O3 0.0135(13) 0.0213(14) 0.0140(14) -0.0025(11) 0.0045(11) 0.0024(10) O3W 0.0163(14) 0.0228(16) 0.053(2) -0.0176(15) -0.0058(14) 0.0014(12) O4 0.0223(14) 0.0150(13) 0.0159(14) 0.0039(11) -0.0020(11) -0.0023(11) O4W 0.0183(13) 0.0230(15) 0.0324(17) 0.0148(14) -0.0008(13) 0.0007(12) O5 0.0198(14) 0.0184(14) 0.0192(14) -0.0057(12) -0.0022(12) -0.0038(11) O6 0.0182(13) 0.0278(15) 0.0125(13) -0.0022(12) 0.0029(11) -0.0029(11) O7 0.0215(15) 0.0117(14) 0.0137(14) -0.0018(11) -0.0055(11) 0.0000(10) O8 0.0157(12) 0.0137(13) 0.0152(14) -0.0003(11) 0.0029(11) -0.0010(10) O9 0.0173(14) 0.0130(13) 0.0143(13) 0.0003(11) -0.0033(11) 0.0039(10) O10 0.0214(13) 0.0114(13) 0.0132(14) -0.0026(10) -0.0008(11) 0.0004(11) O11 0.0130(13) 0.0186(13) 0.0127(14) 0.0030(10) 0.0054(11) 0.0010(10) O12 0.0207(14) 0.0142(13) 0.0152(13) 0.0029(11) -0.0052(11) -0.0029(11) O13 0.0129(14) 0.055(2) 0.0204(15) -0.0052(14) -0.0005(11) -0.0049(13) O14 0.0107(13) 0.0332(16) 0.0223(17) -0.0049(13) -0.0055(11) -0.0009(11) O15 0.0114(13) 0.0217(14) 0.0214(15) -0.0026(11) -0.0049(11) 0.0022(11) O16 0.0100(13) 0.054(2) 0.0165(14) -0.0005(13) -0.0003(11) 0.0006(13) N1 0.0146(17) 0.052(3) 0.026(2) -0.0060(18) 0.0020(15) -0.0018(17) N2 0.0122(17) 0.077(3) 0.024(2) -0.006(2) 0.0000(15) 0.0006(19) C1 0.0157(19) 0.017(2) 0.042(3) 0.0122(19) -0.0021(18) 0.0004(15) C2 0.023(2) 0.0099(18) 0.040(3) -0.0010(17) 0.0023(18) -0.0010(15) C3 0.019(2) 0.021(2) 0.028(2) -0.0136(18) -0.0026(17) 0.0037(16) C4 0.0166(19) 0.034(2) 0.0144(19) -0.0080(17) 0.0003(16) 0.0087(17) C5 0.0164(18) 0.036(2) 0.0141(19) 0.0054(17) 0.0038(15) -0.0010(17) C6 0.0208(19) 0.028(2) 0.0126(19) 0.0109(16) -0.0005(15) -0.0032(16) C7 0.031(2) 0.0111(19) 0.031(2) 0.0013(17) -0.0059(18) -0.0021(16) C8 0.027(2) 0.016(2) 0.029(2) -0.0058(17) -0.0050(18) -0.0048(16) C9 0.029(2) 0.029(2) 0.0166(19) -0.0140(17) -0.0024(17) -0.0013(18) C10 0.020(2) 0.034(2) 0.016(2) -0.0089(18) 0.0032(16) -0.0014(17) C11 0.022(2) 0.040(3) 0.0127(19) 0.0090(18) -0.0010(15) -0.0106(18) C12 0.031(2) 0.032(2) 0.020(2) 0.0152(18) -0.0110(18) -0.0081(19) C13 0.0232(19) 0.0133(19) 0.0152(19) -0.0038(15) -0.0050(16) -0.0027(16) C14 0.0177(18) 0.023(2) 0.0111(17) -0.0074(16) -0.0009(14) 0.0040(15) C15 0.021(2) 0.017(2) 0.0118(19) 0.0047(15) -0.0031(15) -0.0056(15) C16 0.0192(19) 0.0161(18) 0.0172(19) 0.0031(15) -0.0025(16) 0.0024(15) C17 0.024(2) 0.0117(19) 0.024(2) 0.0012(16) -0.0014(16) 0.0078(15) C18 0.025(2) 0.0078(18) 0.024(2) 0.0004(16) 0.0021(18) 0.0039(16) C19 0.021(2) 0.026(2) 0.0088(18) -0.0061(16) 0.0022(15) 0.0063(16) C20 0.0139(18) 0.026(2) 0.0106(18) -0.0036(16) 0.0035(14) 0.0031(15) C21 0.0173(18) 0.025(2) 0.016(2) 0.0086(16) -0.0006(15) -0.0073(16) C22 0.0196(19) 0.0185(19) 0.0162(19) 0.0093(15) -0.0045(15) -0.0042(15) C23 0.029(2) 0.0109(17) 0.024(2) 0.0004(15) -0.0068(17) -0.0025(15) C24 0.025(2) 0.0112(18) 0.026(2) -0.0016(16) -0.0063(17) -0.0069(15) Ba1 0.00754(10) 0.00868(10) 0.00946(11) -0.00042(8) 0.00063(8) 0.00007(7) Ba3 0.00797(9) 0.01098(9) 0.01007(11) 0.00025(8) 0.00032(7) 0.00017(7) O5W 0.0158(13) 0.0235(16) 0.0377(18) -0.0158(14) -0.0027(13) 0.0041(12) O6W 0.0159(13) 0.0217(15) 0.0304(16) 0.0109(13) 0.0030(12) 0.0033(11) O7W 0.0133(13) 0.0145(13) 0.0342(17) -0.0087(12) -0.0016(11) 0.0049(10) O8W 0.0215(14) 0.0200(15) 0.0374(18) 0.0073(13) 0.0096(13) 0.0000(12) O17 0.0193(14) 0.0138(13) 0.0180(14) 0.0028(10) 0.0033(11) -0.0009(11) O18 0.0211(14) 0.0138(13) 0.0176(14) -0.0028(11) -0.0006(11) 0.0013(10) O19 0.0139(13) 0.0158(13) 0.0149(14) -0.0009(11) -0.0024(11) -0.0010(10) O20 0.0201(13) 0.0121(13) 0.0099(13) 0.0014(10) 0.0001(11) 0.0012(10) O21 0.0168(13) 0.0119(12) 0.0108(12) -0.0013(10) 0.0017(10) 0.0019(10) O22 0.0167(12) 0.0150(13) 0.0109(12) 0.0008(10) -0.0017(10) 0.0001(10) O23 0.0204(15) 0.0113(14) 0.0127(14) 0.0015(11) 0.0011(10) -0.0026(10) O24 0.0201(13) 0.0103(12) 0.0111(13) -0.0035(10) 0.0005(11) -0.0014(10) O25 0.0157(13) 0.0146(13) 0.0106(13) -0.0003(10) -0.0037(11) 0.0010(10) O26 0.0204(14) 0.0110(13) 0.0130(13) 0.0003(10) 0.0019(10) 0.0023(10) O27 0.0177(13) 0.0120(12) 0.0123(13) -0.0017(10) 0.0008(11) 0.0032(10) O28 0.0197(13) 0.0120(12) 0.0126(14) -0.0021(10) -0.0066(11) 0.0023(10) O29 0.0130(13) 0.0197(14) 0.0210(16) -0.0016(11) 0.0087(11) -0.0014(10) O30 0.0118(13) 0.050(2) 0.0165(14) 0.0007(13) 0.0012(11) -0.0022(13) O31 0.0145(15) 0.0309(16) 0.049(2) -0.0173(15) 0.0068(15) -0.0012(12) O32 0.0104(13) 0.0409(19) 0.0308(16) -0.0158(14) -0.0031(12) 0.0053(12) N3 0.0112(17) 0.071(3) 0.022(2) 0.0022(19) 0.0018(14) -0.0014(18) N4 0.0157(17) 0.0303(19) 0.0252(19) -0.0029(16) -0.0039(15) 0.0017(15) C25 0.0209(19) 0.0108(17) 0.024(2) 0.0000(16) 0.0022(16) -0.0004(15) C26 0.0254(19) 0.0089(16) 0.027(2) -0.0010(15) 0.0030(16) 0.0012(14) C27 0.0168(18) 0.0183(19) 0.018(2) -0.0087(15) 0.0018(15) 0.0001(15) C28 0.0168(18) 0.021(2) 0.021(2) -0.0087(16) 0.0005(15) -0.0036(15) C29 0.0164(18) 0.025(2) 0.0085(17) -0.0009(15) -0.0003(15) -0.0006(15) C30 0.0132(17) 0.021(2) 0.0142(18) 0.0047(15) 0.0010(15) 0.0041(15) C31 0.0137(18) 0.0124(18) 0.022(2) 0.0034(15) -0.0005(15) 0.0008(14) C32 0.0144(18) 0.0133(18) 0.019(2) -0.0012(14) -0.0029(14) 0.0034(14) C33 0.0188(18) 0.0187(19) 0.0130(19) -0.0032(15) 0.0016(15) 0.0016(14) C34 0.0209(19) 0.0166(19) 0.0129(18) -0.0042(15) -0.0006(15) -0.0033(15) C35 0.0192(18) 0.020(2) 0.0140(18) 0.0045(15) -0.0004(14) 0.0014(15) C36 0.027(2) 0.022(2) 0.0125(18) 0.0061(15) 0.0060(16) 0.0033(16) C37 0.0203(19) 0.0094(17) 0.019(2) 0.0017(15) 0.0033(15) -0.0029(14) C38 0.0217(19) 0.0100(17) 0.021(2) -0.0006(15) 0.0019(16) -0.0026(14) C39 0.0175(19) 0.0186(19) 0.017(2) -0.0044(16) 0.0033(16) -0.0030(15) C40 0.0178(18) 0.0167(19) 0.0135(19) -0.0043(15) -0.0012(15) -0.0026(15) C41 0.0175(18) 0.024(2) 0.0133(18) 0.0042(16) -0.0030(15) 0.0040(16) C42 0.022(2) 0.0174(19) 0.0143(19) 0.0031(15) 0.0032(15) 0.0028(15) C43 0.0187(18) 0.0115(18) 0.020(2) 0.0040(15) 0.0038(15) 0.0020(15) C44 0.0145(19) 0.0120(19) 0.021(2) -0.0002(15) 0.0010(14) 0.0037(13) C45 0.0202(18) 0.0161(18) 0.015(2) -0.0039(16) 0.0018(16) 0.0011(14) C46 0.023(2) 0.0145(19) 0.015(2) -0.0066(15) -0.0054(15) -0.0006(15) C47 0.025(2) 0.020(2) 0.0121(18) 0.0021(15) -0.0058(16) 0.0054(16) C48 0.028(2) 0.015(2) 0.0136(19) 0.0057(16) 0.0041(16) 0.0033(16) O33 0.0318(17) 0.0263(16) 0.0187(15) 0.0032(13) 0.0019(12) -0.0086(12) O34 0.0273(16) 0.0183(14) 0.0215(15) 0.0047(11) 0.0014(12) -0.0015(12) N5 0.0227(18) 0.0177(17) 0.0192(18) -0.0004(14) 0.0019(14) -0.0037(14) O35 0.0303(16) 0.0168(14) 0.0239(15) -0.0057(11) 0.0005(12) -0.0032(11) O36 0.0363(17) 0.0253(15) 0.0190(15) -0.0049(12) -0.0027(13) -0.0126(13) N6 0.026(2) 0.0168(16) 0.0180(17) 0.0035(13) 0.0022(14) 0.0012(14) O37 0.0258(15) 0.0152(13) 0.0193(14) -0.0033(11) -0.0006(11) -0.0006(11) O38 0.0384(18) 0.0251(16) 0.0168(15) -0.0029(12) -0.0013(12) -0.0145(13) N7 0.0217(18) 0.0169(17) 0.0193(18) 0.0040(14) -0.0011(14) -0.0024(14) O39 0.0164(14) 0.0245(15) 0.0368(17) -0.0049(13) 0.0038(12) 0.0001(11) O40 0.0183(14) 0.0259(16) 0.0419(19) -0.0028(14) 0.0001(13) -0.0002(12) N8 0.0221(16) 0.0153(16) 0.0166(17) 0.0012(13) 0.0023(13) 0.0016(13) _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 Ba2 O4W 2.759(3) . ? Ba2 O14 2.775(3) . ? Ba2 O3W 2.799(3) . ? Ba2 O8 2.862(3) . ? Ba2 O16 2.863(3) 4_545 ? Ba2 O7 2.864(3) . ? Ba2 O10 2.865(3) . ? Ba2 O12 2.871(3) . ? Ba2 O11 2.884(3) . ? Ba2 O9 2.891(3) . ? Ba2 H8 2.5826 . ? Ba4 O1W 2.773(3) . ? Ba4 O15 2.778(3) . ? Ba4 O2W 2.815(3) . ? Ba4 O6 2.836(3) . ? Ba4 O1 2.843(3) . ? Ba4 O2 2.845(3) . ? Ba4 O13 2.863(3) . ? Ba4 O4 2.894(3) . ? Ba4 O3 2.896(3) . ? Ba4 O5 2.918(3) . ? Ba4 H2 2.9739 . ? O1 C1 1.430(5) . ? O1 C12 1.441(5) . ? O1W H1 0.8495 . ? O1W H2 0.8486 . ? O2 C3 1.428(5) . ? O2 C2 1.437(5) . ? O2W H3 0.8502 . ? O2W H4 0.8489 . ? O3 C4 1.428(5) . ? O3 C5 1.435(5) . ? O3W H5 0.9292 . ? O3W H6 0.9303 . ? O4 C6 1.430(5) . ? O4 C7 1.430(5) . ? O4W H7 0.8515 . ? O4W H8 0.8607 . ? O5 C8 1.423(5) . ? O5 C9 1.435(5) . ? O6 C11 1.422(5) . ? O6 C10 1.432(5) . ? O7 C24 1.428(5) . ? O7 C13 1.429(5) . ? O8 C15 1.429(5) . ? O8 C14 1.432(4) . ? O9 C17 1.431(5) . ? O9 C16 1.433(5) . ? O10 C19 1.434(5) . ? O10 C18 1.436(5) . ? O11 C20 1.421(4) . ? O11 C21 1.432(5) . ? O12 C23 1.427(5) . ? O12 C22 1.437(5) . ? O13 N1 1.247(4) . ? O14 N1 1.261(5) . ? O15 N2 1.262(5) . ? O16 N2 1.243(4) . ? O16 Ba2 2.863(3) 4_445 ? C1 C2 1.497(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.501(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.491(6) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.496(6) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.486(6) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.487(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.494(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.500(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.499(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.496(6) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.500(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.496(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? Ba1 O7W 2.740(3) . ? Ba1 O29 2.786(3) . ? Ba1 O8W 2.793(3) . ? Ba1 O28 2.853(3) . ? Ba1 O32 2.870(3) . ? Ba1 O24 2.872(3) . ? Ba1 O26 2.874(3) . ? Ba1 O23 2.874(3) . ? Ba1 O25 2.875(3) . ? Ba1 O27 2.892(3) . ? Ba3 O5W 2.747(3) . ? Ba3 O31 2.776(3) 4_455 ? Ba3 O6W 2.802(3) . ? Ba3 O20 2.849(3) . ? Ba3 O30 2.864(3) . ? Ba3 O22 2.865(3) . ? Ba3 O21 2.878(3) . ? Ba3 O18 2.880(3) . ? Ba3 O17 2.908(3) . ? Ba3 O19 2.913(3) . ? O5W H9 0.8498 . ? O5W H10 0.8490 . ? O6W H11 0.8517 . ? O6W H12 0.8494 . ? O7W H13 0.8562 . ? O7W H14 0.8495 . ? O8W H15 0.9308 . ? O8W H16 0.9307 . ? O17 C25 1.430(4) . ? O17 C36 1.431(4) . ? O18 C26 1.427(4) . ? O18 C27 1.434(4) . ? O19 C28 1.439(4) . ? O19 C29 1.441(5) . ? O20 C31 1.428(4) . ? O20 C30 1.436(5) . ? O21 C33 1.424(4) . ? O21 C32 1.434(4) . ? O22 C34 1.421(4) . ? O22 C35 1.430(4) . ? O23 C37 1.428(4) . ? O23 C48 1.437(5) . ? O24 C39 1.424(5) . ? O24 C38 1.428(4) . ? O25 C41 1.424(4) . ? O25 C40 1.433(4) . ? O26 C43 1.429(5) . ? O26 C42 1.437(5) . ? O27 C44 1.433(4) . ? O27 C45 1.436(5) . ? O28 C46 1.428(4) . ? O28 C47 1.433(4) . ? O29 N3 1.265(5) . ? O30 N3 1.230(4) . ? O31 N4 1.252(5) . ? O31 Ba3 2.776(3) 4 ? O32 N4 1.234(4) . ? C25 C26 1.496(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.480(5) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.487(5) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.500(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.509(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.490(6) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.495(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.500(5) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.493(6) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.509(6) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.505(5) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.492(6) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? O33 N5 1.256(4) . ? O34 N5 1.255(4) . ? O35 N6 1.257(4) . ? O36 N6 1.245(4) . ? O37 N7 1.256(4) . ? O38 N7 1.241(4) . ? O39 N8 1.262(4) . ? O40 N8 1.228(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4W Ba2 O14 139.05(8) . . ? O4W Ba2 O3W 69.29(9) . . ? O14 Ba2 O3W 141.63(8) . . ? O4W Ba2 O8 123.20(9) . . ? O14 Ba2 O8 76.04(8) . . ? O3W Ba2 O8 112.69(9) . . ? O4W Ba2 O16 69.50(9) . 4_545 ? O14 Ba2 O16 139.63(8) . 4_545 ? O3W Ba2 O16 63.50(9) . 4_545 ? O8 Ba2 O16 63.64(8) . 4_545 ? O4W Ba2 O7 82.06(9) . . ? O14 Ba2 O7 80.06(8) . . ? O3W Ba2 O7 137.30(8) . . ? O8 Ba2 O7 58.34(8) . . ? O16 Ba2 O7 77.32(9) 4_545 . ? O4W Ba2 O10 121.52(9) . . ? O14 Ba2 O10 69.78(8) . . ? O3W Ba2 O10 72.46(8) . . ? O8 Ba2 O10 111.62(8) . . ? O16 Ba2 O10 126.32(9) 4_545 . ? O7 Ba2 O10 149.83(8) . . ? O4W Ba2 O12 70.23(8) . . ? O14 Ba2 O12 68.99(8) . . ? O3W Ba2 O12 131.68(9) . . ? O8 Ba2 O12 111.04(7) . . ? O16 Ba2 O12 122.85(9) 4_545 . ? O7 Ba2 O12 58.39(8) . . ? O10 Ba2 O12 108.93(8) . . ? O4W Ba2 O11 79.45(8) . . ? O14 Ba2 O11 76.03(8) . . ? O3W Ba2 O11 89.58(9) . . ? O8 Ba2 O11 152.07(8) . . ? O16 Ba2 O11 144.25(8) 4_545 . ? O7 Ba2 O11 116.19(8) . . ? O10 Ba2 O11 57.64(8) . . ? O12 Ba2 O11 57.84(8) . . ? O4W Ba2 O9 142.14(8) . . ? O14 Ba2 O9 78.60(8) . . ? O3W Ba2 O9 76.01(9) . . ? O8 Ba2 O9 58.21(7) . . ? O16 Ba2 O9 81.96(8) 4_545 . ? O7 Ba2 O9 116.09(8) . . ? O10 Ba2 O9 58.10(8) . . ? O12 Ba2 O9 147.58(8) . . ? O11 Ba2 O9 115.56(7) . . ? O4W Ba2 H8 18.2 . . ? O14 Ba2 H8 147.9 . . ? O3W Ba2 H8 68.3 . . ? O8 Ba2 H8 106.1 . . ? O16 Ba2 H8 52.1 4_545 . ? O7 Ba2 H8 74.7 . . ? O10 Ba2 H8 133.4 . . ? O12 Ba2 H8 80.9 . . ? O11 Ba2 H8 97.6 . . ? O9 Ba2 H8 130.6 . . ? O1W Ba4 O15 142.03(8) . . ? O1W Ba4 O2W 70.57(9) . . ? O15 Ba4 O2W 139.88(8) . . ? O1W Ba4 O6 120.38(9) . . ? O15 Ba4 O6 74.18(8) . . ? O2W Ba4 O6 113.32(9) . . ? O1W Ba4 O1 139.24(8) . . ? O15 Ba4 O1 78.72(8) . . ? O2W Ba4 O1 73.80(9) . . ? O6 Ba4 O1 58.60(8) . . ? O1W Ba4 O2 122.18(9) . . ? O15 Ba4 O2 71.95(8) . . ? O2W Ba4 O2 68.96(8) . . ? O6 Ba4 O2 112.78(8) . . ? O1 Ba4 O2 58.92(8) . . ? O1W Ba4 O13 66.14(9) . . ? O15 Ba4 O13 136.69(8) . . ? O2W Ba4 O13 67.62(9) . . ? O6 Ba4 O13 62.72(8) . . ? O1 Ba4 O13 82.52(9) . . ? O2 Ba4 O13 128.07(9) . . ? O1W Ba4 O4 74.19(8) . . ? O15 Ba4 O4 67.85(8) . . ? O2W Ba4 O4 133.34(9) . . ? O6 Ba4 O4 110.52(8) . . ? O1 Ba4 O4 146.56(8) . . ? O2 Ba4 O4 107.56(8) . . ? O13 Ba4 O4 122.72(9) . . ? O1W Ba4 O3 81.60(9) . . ? O15 Ba4 O3 79.00(8) . . ? O2W Ba4 O3 87.38(9) . . ? O6 Ba4 O3 153.19(8) . . ? O1 Ba4 O3 116.06(8) . . ? O2 Ba4 O3 57.26(8) . . ? O13 Ba4 O3 143.98(8) . . ? O4 Ba4 O3 57.72(8) . . ? O1W Ba4 O5 83.75(9) . . ? O15 Ba4 O5 75.75(8) . . ? O2W Ba4 O5 142.96(8) . . ? O6 Ba4 O5 57.74(8) . . ? O1 Ba4 O5 115.52(8) . . ? O2 Ba4 O5 147.68(8) . . ? O13 Ba4 O5 77.87(8) . . ? O4 Ba4 O5 57.76(8) . . ? O3 Ba4 O5 115.44(8) . . ? O1W Ba4 H2 16.5 . . ? O15 Ba4 H2 158.2 . . ? O2W Ba4 H2 58.1 . . ? O6 Ba4 H2 113.0 . . ? O1 Ba4 H2 122.9 . . ? O2 Ba4 H2 119.7 . . ? O13 Ba4 H2 53.0 . . ? O4 Ba4 H2 90.6 . . ? O3 Ba4 H2 92.1 . . ? O5 Ba4 H2 90.6 . . ? C1 O1 C12 111.1(3) . . ? C1 O1 Ba4 117.0(2) . . ? C12 O1 Ba4 117.9(2) . . ? Ba4 O1W H1 151.9 . . ? Ba4 O1W H2 95.3 . . ? H1 O1W H2 111.0 . . ? C3 O2 C2 111.8(3) . . ? C3 O2 Ba4 114.5(2) . . ? C2 O2 Ba4 115.5(2) . . ? Ba4 O2W H3 139.3 . . ? Ba4 O2W H4 101.0 . . ? H3 O2W H4 110.8 . . ? C4 O3 C5 110.1(3) . . ? C4 O3 Ba4 119.4(2) . . ? C5 O3 Ba4 119.0(2) . . ? Ba2 O3W H5 120.2 . . ? Ba2 O3W H6 119.8 . . ? H5 O3W H6 120.0 . . ? C6 O4 C7 111.5(3) . . ? C6 O4 Ba4 113.6(2) . . ? C7 O4 Ba4 114.8(2) . . ? Ba2 O4W H7 133.8 . . ? Ba2 O4W H8 69.2 . . ? H7 O4W H8 110.8 . . ? C8 O5 C9 111.3(3) . . ? C8 O5 Ba4 117.1(2) . . ? C9 O5 Ba4 117.2(2) . . ? C11 O6 C10 113.9(3) . . ? C11 O6 Ba4 112.7(2) . . ? C10 O6 Ba4 115.3(2) . . ? C24 O7 C13 110.6(3) . . ? C24 O7 Ba2 117.4(2) . . ? C13 O7 Ba2 118.5(2) . . ? C15 O8 C14 113.0(3) . . ? C15 O8 Ba2 113.0(2) . . ? C14 O8 Ba2 112.7(2) . . ? C17 O9 C16 111.2(3) . . ? C17 O9 Ba2 117.4(2) . . ? C16 O9 Ba2 118.0(2) . . ? C19 O10 C18 112.6(3) . . ? C19 O10 Ba2 113.6(2) . . ? C18 O10 Ba2 114.8(2) . . ? C20 O11 C21 110.8(3) . . ? C20 O11 Ba2 119.0(2) . . ? C21 O11 Ba2 119.1(2) . . ? C23 O12 C22 111.2(3) . . ? C23 O12 Ba2 115.3(2) . . ? C22 O12 Ba2 112.8(2) . . ? N1 O13 Ba4 139.7(3) . . ? N1 O14 Ba2 115.1(2) . . ? N2 O15 Ba4 122.0(2) . . ? N2 O16 Ba2 140.4(3) . 4_445 ? O13 N1 O14 115.7(4) . . ? O16 N2 O15 115.6(4) . . ? O1 C1 C2 109.3(3) . . ? O1 C1 H1A 109.8 . . ? C2 C1 H1A 109.8 . . ? O1 C1 H1B 109.8 . . ? C2 C1 H1B 109.8 . . ? H1A C1 H1B 108.3 . . ? O2 C2 C1 107.7(3) . . ? O2 C2 H2A 110.2 . . ? C1 C2 H2A 110.2 . . ? O2 C2 H2B 110.2 . . ? C1 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? O2 C3 C4 107.3(3) . . ? O2 C3 H3A 110.2 . . ? C4 C3 H3A 110.3 . . ? O2 C3 H3B 110.3 . . ? C4 C3 H3B 110.3 . . ? H3A C3 H3B 108.5 . . ? O3 C4 C3 109.2(3) . . ? O3 C4 H4A 109.8 . . ? C3 C4 H4A 109.8 . . ? O3 C4 H4B 109.8 . . ? C3 C4 H4B 109.8 . . ? H4A C4 H4B 108.3 . . ? O3 C5 C6 109.9(3) . . ? O3 C5 H5A 109.7 . . ? C6 C5 H5A 109.7 . . ? O3 C5 H5B 109.7 . . ? C6 C5 H5B 109.7 . . ? H5A C5 H5B 108.2 . . ? O4 C6 C5 108.5(3) . . ? O4 C6 H6A 110.0 . . ? C5 C6 H6A 110.0 . . ? O4 C6 H6B 110.0 . . ? C5 C6 H6B 110.0 . . ? H6A C6 H6B 108.4 . . ? O4 C7 C8 107.8(3) . . ? O4 C7 H7A 110.1 . . ? C8 C7 H7A 110.1 . . ? O4 C7 H7B 110.1 . . ? C8 C7 H7B 110.1 . . ? H7A C7 H7B 108.5 . . ? O5 C8 C7 109.6(3) . . ? O5 C8 H8A 109.8 . . ? C7 C8 H8A 109.8 . . ? O5 C8 H8B 109.8 . . ? C7 C8 H8B 109.8 . . ? H8A C8 H8B 108.2 . . ? O5 C9 C10 109.5(3) . . ? O5 C9 H9A 109.8 . . ? C10 C9 H9A 109.8 . . ? O5 C9 H9B 109.8 . . ? C10 C9 H9B 109.8 . . ? H9A C9 H9B 108.2 . . ? O6 C10 C9 107.5(3) . . ? O6 C10 H10A 110.2 . . ? C9 C10 H10A 110.2 . . ? O6 C10 H10B 110.2 . . ? C9 C10 H10B 110.2 . . ? H10A C10 H10B 108.5 . . ? O6 C11 C12 107.3(3) . . ? O6 C11 H11A 110.3 . . ? C12 C11 H11A 110.3 . . ? O6 C11 H11B 110.3 . . ? C12 C11 H11B 110.3 . . ? H11A C11 H11B 108.5 . . ? O1 C12 C11 109.5(3) . . ? O1 C12 H12A 109.8 . . ? C11 C12 H12A 109.8 . . ? O1 C12 H12B 109.8 . . ? C11 C12 H12B 109.8 . . ? H12A C12 H12B 108.2 . . ? O7 C13 C14 110.5(3) . . ? O7 C13 H13A 109.6 . . ? C14 C13 H13A 109.6 . . ? O7 C13 H13B 109.6 . . ? C14 C13 H13B 109.6 . . ? H13A C13 H13B 108.1 . . ? O8 C14 C13 107.6(3) . . ? O8 C14 H14A 110.2 . . ? C13 C14 H14A 110.2 . . ? O8 C14 H14B 110.2 . . ? C13 C14 H14B 110.2 . . ? H14A C14 H14B 108.5 . . ? O8 C15 C16 108.0(3) . . ? O8 C15 H15A 110.1 . . ? C16 C15 H15A 110.1 . . ? O8 C15 H15B 110.1 . . ? C16 C15 H15B 110.1 . . ? H15A C15 H15B 108.4 . . ? O9 C16 C15 108.7(3) . . ? O9 C16 H16A 110.0 . . ? C15 C16 H16A 110.0 . . ? O9 C16 H16B 110.0 . . ? C15 C16 H16B 110.0 . . ? H16A C16 H16B 108.3 . . ? O9 C17 C18 108.7(3) . . ? O9 C17 H17A 109.9 . . ? C18 C17 H17A 109.9 . . ? O9 C17 H17B 109.9 . . ? C18 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? O10 C18 C17 107.3(3) . . ? O10 C18 H18A 110.3 . . ? C17 C18 H18A 110.3 . . ? O10 C18 H18B 110.3 . . ? C17 C18 H18B 110.3 . . ? H18A C18 H18B 108.5 . . ? O10 C19 C20 107.3(3) . . ? O10 C19 H19A 110.3 . . ? C20 C19 H19A 110.3 . . ? O10 C19 H19B 110.3 . . ? C20 C19 H19B 110.3 . . ? H19A C19 H19B 108.5 . . ? O11 C20 C19 109.2(3) . . ? O11 C20 H20A 109.8 . . ? C19 C20 H20A 109.8 . . ? O11 C20 H20B 109.8 . . ? C19 C20 H20B 109.8 . . ? H20A C20 H20B 108.3 . . ? O11 C21 C22 109.4(3) . . ? O11 C21 H21A 109.8 . . ? C22 C21 H21A 109.8 . . ? O11 C21 H21B 109.8 . . ? C22 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? O12 C22 C21 107.5(3) . . ? O12 C22 H22A 110.2 . . ? C21 C22 H22A 110.2 . . ? O12 C22 H22B 110.2 . . ? C21 C22 H22B 110.2 . . ? H22A C22 H22B 108.5 . . ? O12 C23 C24 107.7(3) . . ? O12 C23 H23A 110.2 . . ? C24 C23 H23A 110.2 . . ? O12 C23 H23B 110.2 . . ? C24 C23 H23B 110.2 . . ? H23A C23 H23B 108.5 . . ? O7 C24 C23 109.9(3) . . ? O7 C24 H24A 109.7 . . ? C23 C24 H24A 109.7 . . ? O7 C24 H24B 109.7 . . ? C23 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? O7W Ba1 O29 143.02(8) . . ? O7W Ba1 O8W 71.66(8) . . ? O29 Ba1 O8W 137.14(8) . . ? O7W Ba1 O28 117.75(8) . . ? O29 Ba1 O28 73.91(8) . . ? O8W Ba1 O28 117.68(8) . . ? O7W Ba1 O32 70.21(8) . . ? O29 Ba1 O32 137.52(8) . . ? O8W Ba1 O32 62.79(9) . . ? O28 Ba1 O32 64.70(8) . . ? O7W Ba1 O24 70.16(8) . . ? O29 Ba1 O24 72.96(8) . . ? O8W Ba1 O24 127.43(8) . . ? O28 Ba1 O24 111.57(7) . . ? O32 Ba1 O24 130.64(8) . . ? O7W Ba1 O26 126.78(8) . . ? O29 Ba1 O26 67.75(8) . . ? O8W Ba1 O26 69.90(8) . . ? O28 Ba1 O26 112.20(7) . . ? O32 Ba1 O26 119.39(8) . . ? O24 Ba1 O26 107.61(8) . . ? O7W Ba1 O23 77.90(8) . . ? O29 Ba1 O23 80.79(8) . . ? O8W Ba1 O23 141.63(8) . . ? O28 Ba1 O23 58.40(8) . . ? O32 Ba1 O23 85.43(9) . . ? O24 Ba1 O23 58.40(8) . . ? O26 Ba1 O23 148.44(7) . . ? O7W Ba1 O25 82.41(8) . . ? O29 Ba1 O25 80.17(8) . . ? O8W Ba1 O25 83.00(8) . . ? O28 Ba1 O25 154.00(8) . . ? O32 Ba1 O25 141.14(8) . . ? O24 Ba1 O25 57.45(7) . . ? O26 Ba1 O25 57.76(7) . . ? O23 Ba1 O25 115.83(8) . . ? O7W Ba1 O27 142.65(8) . . ? O29 Ba1 O27 74.18(8) . . ? O8W Ba1 O27 78.71(8) . . ? O28 Ba1 O27 58.19(7) . . ? O32 Ba1 O27 76.31(8) . . ? O24 Ba1 O27 147.14(7) . . ? O26 Ba1 O27 58.69(8) . . ? O23 Ba1 O27 115.89(8) . . ? O25 Ba1 O27 116.38(7) . . ? O5W Ba3 O31 140.40(9) . 4_455 ? O5W Ba3 O6W 70.20(8) . . ? O31 Ba3 O6W 139.14(8) 4_455 . ? O5W Ba3 O20 119.01(9) . . ? O31 Ba3 O20 69.05(8) 4_455 . ? O6W Ba3 O20 71.39(8) . . ? O5W Ba3 O30 69.43(9) . . ? O31 Ba3 O30 139.52(10) 4_455 . ? O6W Ba3 O30 64.38(8) . . ? O20 Ba3 O30 128.21(8) . . ? O5W Ba3 O22 125.42(8) . . ? O31 Ba3 O22 75.15(9) 4_455 . ? O6W Ba3 O22 111.51(8) . . ? O20 Ba3 O22 111.97(7) . . ? O30 Ba3 O22 64.45(7) . . ? O5W Ba3 O21 141.98(8) . . ? O31 Ba3 O21 76.92(9) 4_455 . ? O6W Ba3 O21 73.91(8) . . ? O20 Ba3 O21 58.06(8) . . ? O30 Ba3 O21 84.18(8) . . ? O22 Ba3 O21 58.63(7) . . ? O5W Ba3 O18 70.08(8) . . ? O31 Ba3 O18 70.94(9) 4_455 . ? O6W Ba3 O18 134.01(8) . . ? O20 Ba3 O18 109.90(7) . . ? O30 Ba3 O18 119.83(8) . . ? O22 Ba3 O18 109.97(7) . . ? O21 Ba3 O18 147.82(7) . . ? O5W Ba3 O17 83.43(9) . . ? O31 Ba3 O17 82.05(8) 4_455 . ? O6W Ba3 O17 136.84(8) . . ? O20 Ba3 O17 151.10(7) . . ? O30 Ba3 O17 74.73(8) . . ? O22 Ba3 O17 57.92(7) . . ? O21 Ba3 O17 116.24(8) . . ? O18 Ba3 O17 58.10(8) . . ? O5W Ba3 O19 78.23(8) . . ? O31 Ba3 O19 75.76(10) 4_455 . ? O6W Ba3 O19 91.48(8) . . ? O20 Ba3 O19 57.43(7) . . ? O30 Ba3 O19 144.49(8) . . ? O22 Ba3 O19 150.88(7) . . ? O21 Ba3 O19 115.19(7) . . ? O18 Ba3 O19 58.40(7) . . ? O17 Ba3 O19 116.44(8) . . ? Ba3 O5W H9 119.8 . . ? Ba3 O5W H10 120.0 . . ? H9 O5W H10 120.2 . . ? Ba3 O6W H11 132.8 . . ? Ba3 O6W H12 101.1 . . ? H11 O6W H12 110.7 . . ? Ba1 O7W H13 119.6 . . ? Ba1 O7W H14 105.4 . . ? H13 O7W H14 110.9 . . ? Ba1 O8W H15 120.0 . . ? Ba1 O8W H16 120.0 . . ? H15 O8W H16 120.1 . . ? C25 O17 C36 110.8(3) . . ? C25 O17 Ba3 117.4(2) . . ? C36 O17 Ba3 117.8(2) . . ? C26 O18 C27 112.0(3) . . ? C26 O18 Ba3 114.3(2) . . ? C27 O18 Ba3 111.6(2) . . ? C28 O19 C29 111.0(3) . . ? C28 O19 Ba3 117.0(2) . . ? C29 O19 Ba3 117.6(2) . . ? C31 O20 C30 113.2(3) . . ? C31 O20 Ba3 116.2(2) . . ? C30 O20 Ba3 117.3(2) . . ? C33 O21 C32 111.0(3) . . ? C33 O21 Ba3 117.4(2) . . ? C32 O21 Ba3 117.5(2) . . ? C34 O22 C35 113.0(3) . . ? C34 O22 Ba3 112.4(2) . . ? C35 O22 Ba3 113.7(2) . . ? C37 O23 C48 110.2(3) . . ? C37 O23 Ba1 116.6(2) . . ? C48 O23 Ba1 118.1(2) . . ? C39 O24 C38 112.1(3) . . ? C39 O24 Ba1 113.4(2) . . ? C38 O24 Ba1 116.4(2) . . ? C41 O25 C40 110.4(3) . . ? C41 O25 Ba1 119.6(2) . . ? C40 O25 Ba1 120.4(2) . . ? C43 O26 C42 111.9(3) . . ? C43 O26 Ba1 114.1(2) . . ? C42 O26 Ba1 112.2(2) . . ? C44 O27 C45 110.9(3) . . ? C44 O27 Ba1 117.0(2) . . ? C45 O27 Ba1 117.6(2) . . ? C46 O28 C47 113.9(3) . . ? C46 O28 Ba1 114.1(2) . . ? C47 O28 Ba1 111.5(2) . . ? N3 O29 Ba1 124.1(2) . . ? N3 O30 Ba3 139.7(2) . . ? N4 O31 Ba3 113.8(2) . 4 ? N4 O32 Ba1 144.1(3) . . ? O30 N3 O29 115.8(3) . . ? O32 N4 O31 115.1(3) . . ? O17 C25 C26 109.6(3) . . ? O17 C25 H25A 109.8 . . ? C26 C25 H25A 109.8 . . ? O17 C25 H25B 109.8 . . ? C26 C25 H25B 109.8 . . ? H25A C25 H25B 108.2 . . ? O18 C26 C25 108.5(3) . . ? O18 C26 H26A 110.0 . . ? C25 C26 H26A 110.0 . . ? O18 C26 H26B 110.0 . . ? C25 C26 H26B 110.0 . . ? H26A C26 H26B 108.4 . . ? O18 C27 C28 108.9(3) . . ? O18 C27 H27A 109.9 . . ? C28 C27 H27A 109.9 . . ? O18 C27 H27B 109.9 . . ? C28 C27 H27B 109.9 . . ? H27A C27 H27B 108.3 . . ? O19 C28 C27 109.7(3) . . ? O19 C28 H28A 109.7 . . ? C27 C28 H28A 109.7 . . ? O19 C28 H28B 109.7 . . ? C27 C28 H28B 109.7 . . ? H28A C28 H28B 108.2 . . ? O19 C29 C30 109.2(3) . . ? O19 C29 H29A 109.8 . . ? C30 C29 H29A 109.8 . . ? O19 C29 H29B 109.8 . . ? C30 C29 H29B 109.8 . . ? H29A C29 H29B 108.3 . . ? O20 C30 C29 107.4(3) . . ? O20 C30 H30A 110.2 . . ? C29 C30 H30A 110.2 . . ? O20 C30 H30B 110.2 . . ? C29 C30 H30B 110.2 . . ? H30A C30 H30B 108.5 . . ? O20 C31 C32 107.3(3) . . ? O20 C31 H31A 110.3 . . ? C32 C31 H31A 110.3 . . ? O20 C31 H31B 110.3 . . ? C32 C31 H31B 110.3 . . ? H31A C31 H31B 108.5 . . ? O21 C32 C31 109.1(3) . . ? O21 C32 H32A 109.9 . . ? C31 C32 H32A 109.9 . . ? O21 C32 H32B 109.9 . . ? C31 C32 H32B 109.9 . . ? H32A C32 H32B 108.3 . . ? O21 C33 C34 109.2(3) . . ? O21 C33 H33A 109.8 . . ? C34 C33 H33A 109.8 . . ? O21 C33 H33B 109.8 . . ? C34 C33 H33B 109.8 . . ? H33A C33 H33B 108.3 . . ? O22 C34 C33 107.7(3) . . ? O22 C34 H34A 110.2 . . ? C33 C34 H34A 110.2 . . ? O22 C34 H34B 110.2 . . ? C33 C34 H34B 110.2 . . ? H34A C34 H34B 108.5 . . ? O22 C35 C36 108.1(3) . . ? O22 C35 H35A 110.1 . . ? C36 C35 H35A 110.1 . . ? O22 C35 H35B 110.1 . . ? C36 C35 H35B 110.1 . . ? H35A C35 H35B 108.4 . . ? O17 C36 C35 109.7(3) . . ? O17 C36 H36A 109.7 . . ? C35 C36 H36A 109.7 . . ? O17 C36 H36B 109.7 . . ? C35 C36 H36B 109.7 . . ? H36A C36 H36B 108.2 . . ? O23 C37 C38 109.3(3) . . ? O23 C37 H37A 109.8 . . ? C38 C37 H37A 109.8 . . ? O23 C37 H37B 109.8 . . ? C38 C37 H37B 109.8 . . ? H37A C37 H37B 108.3 . . ? O24 C38 C37 108.7(3) . . ? O24 C38 H38A 109.9 . . ? C37 C38 H38A 109.9 . . ? O24 C38 H38B 109.9 . . ? C37 C38 H38B 109.9 . . ? H38A C38 H38B 108.3 . . ? O24 C39 C40 108.5(3) . . ? O24 C39 H39A 110.0 . . ? C40 C39 H39A 110.0 . . ? O24 C39 H39B 110.0 . . ? C40 C39 H39B 110.0 . . ? H39A C39 H39B 108.4 . . ? O25 C40 C39 109.2(3) . . ? O25 C40 H40A 109.8 . . ? C39 C40 H40A 109.8 . . ? O25 C40 H40B 109.8 . . ? C39 C40 H40B 109.8 . . ? H40A C40 H40B 108.3 . . ? O25 C41 C42 109.5(3) . . ? O25 C41 H41A 109.8 . . ? C42 C41 H41A 109.8 . . ? O25 C41 H41B 109.8 . . ? C42 C41 H41B 109.8 . . ? H41A C41 H41B 108.2 . . ? O26 C42 C41 107.9(3) . . ? O26 C42 H42A 110.1 . . ? C41 C42 H42A 110.1 . . ? O26 C42 H42B 110.1 . . ? C41 C42 H42B 110.1 . . ? H42A C42 H42B 108.4 . . ? O26 C43 C44 108.7(3) . . ? O26 C43 H43A 110.0 . . ? C44 C43 H43A 110.0 . . ? O26 C43 H43B 110.0 . . ? C44 C43 H43B 110.0 . . ? H43A C43 H43B 108.3 . . ? O27 C44 C43 108.8(3) . . ? O27 C44 H44A 109.9 . . ? C43 C44 H44A 109.9 . . ? O27 C44 H44B 109.9 . . ? C43 C44 H44B 109.9 . . ? H44A C44 H44B 108.3 . . ? O27 C45 C46 108.8(3) . . ? O27 C45 H45A 109.9 . . ? C46 C45 H45A 109.9 . . ? O27 C45 H45B 109.9 . . ? C46 C45 H45B 109.9 . . ? H45A C45 H45B 108.3 . . ? O28 C46 C45 107.5(3) . . ? O28 C46 H46A 110.2 . . ? C45 C46 H46A 110.2 . . ? O28 C46 H46B 110.2 . . ? C45 C46 H46B 110.2 . . ? H46A C46 H46B 108.5 . . ? O28 C47 C48 107.7(3) . . ? O28 C47 H47A 110.2 . . ? C48 C47 H47A 110.2 . . ? O28 C47 H47B 110.2 . . ? C48 C47 H47B 110.2 . . ? H47A C47 H47B 108.5 . . ? O23 C48 C47 109.3(3) . . ? O23 C48 H48A 109.8 . . ? C47 C48 H48A 109.8 . . ? O23 C48 H48B 109.8 . . ? C47 C48 H48B 109.8 . . ? H48A C48 H48B 108.3 . . ? O34 N5 O33 114.3(3) . . ? O36 N6 O35 114.9(3) . . ? O38 N7 O37 114.6(3) . . ? O40 N8 O39 115.6(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1 N8 0.85 2.00 2.827(4) 164.8 2_345 O2W H3 O36 0.85 1.91 2.756(4) 171.9 1_556 O3W H5 O15 0.93 2.53 2.967(4) 109.4 4_545 O3W H6 O38 0.93 2.30 2.685(4) 104.5 1_556 O4W H7 O34 0.85 1.89 2.736(4) 172.9 3_345 O4W H8 O15 0.86 2.26 2.832(4) 124.4 4_545 O7W H13 O35 0.86 1.97 2.739(4) 148.5 3_355 O8W H16 O39 0.93 2.08 2.779(4) 130.5 4 O1W H2 O14 0.85 2.14 2.974(4) 167.9 . O1W H2 O13 0.85 2.61 3.076(4) 116.1 . O2W H4 O14 0.85 2.04 2.840(4) 156.5 . O5W H10 O29 0.85 2.25 2.805(4) 122.9 . O6W H11 O33 0.85 1.87 2.712(4) 167.8 . O6W H12 O29 0.85 2.19 2.999(4) 158.1 . O7W H14 O31 0.85 1.95 2.780(4) 166.6 . _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.847 _refine_diff_density_min -0.708 _refine_diff_density_rms 0.109 # Attachment '- 293K-OK.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 879657' #TrackingRef '- 293K-OK.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H28 Ba N2 O12' _chemical_formula_weight 529.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M 'P nma' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 17.573(4) _cell_length_b 17.510(4) _cell_length_c 6.8305(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2101.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.674 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1064 _exptl_absorpt_coefficient_mu 1.948 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21216 _diffrn_reflns_av_R_equivalents 0.0845 _diffrn_reflns_av_sigmaI/netI 0.0534 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.47 _reflns_number_total 2471 _reflns_number_gt 1962 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0801P)^2^+0.1889P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.037(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2471 _refine_ls_number_parameters 143 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0737 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1541 _refine_ls_wR_factor_gt 0.1420 _refine_ls_goodness_of_fit_ref 1.144 _refine_ls_restrained_S_all 1.171 _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 O1 O -0.0217(3) 0.2500 1.0302(8) 0.0666(15) Uani 1 2 d S . . O4 O -0.3373(4) 0.2500 0.9394(11) 0.120(4) Uani 1 2 d S . . O2 O -0.1069(3) 0.3823(3) 1.0569(7) 0.0826(14) Uani 1 1 d . . . O3 O -0.2598(3) 0.3906(5) 0.9507(9) 0.114(2) Uani 1 1 d . . . C2 C -0.0261(5) 0.3853(5) 1.0328(13) 0.094(2) Uani 1 1 d . . . H2A H -0.0058 0.4307 1.0954 0.113 Uiso 1 1 calc R . . H2B H -0.0132 0.3870 0.8948 0.113 Uiso 1 1 calc R . . C4 C -0.2218(8) 0.4484(7) 1.0752(16) 0.135(5) Uani 1 1 d . . . H4A H -0.2459 0.4978 1.0587 0.162 Uiso 1 1 calc R . . H4B H -0.2253 0.4339 1.2120 0.162 Uiso 1 1 calc R . . C3 C -0.1435(7) 0.4520(5) 1.0153(17) 0.116(3) Uani 1 1 d . . . H3A H -0.1407 0.4624 0.8760 0.139 Uiso 1 1 calc R . . H3B H -0.1180 0.4932 1.0841 0.139 Uiso 1 1 calc R . . N2 N 0.0000 0.0000 0.5000 0.146(7) Uani 1 2 d SD . . O6 O -0.1970(5) 0.2500 1.2941(9) 0.093(2) Uani 1 2 d S . . N1 N -0.2596(7) 0.2500 1.3596(12) 0.159(6) Uani 1 2 d S . . O1W O -0.1180(5) 0.1586(5) 0.5891(7) 0.161(4) Uani 1 1 d . . . H1WA H -0.0730 0.1431 0.6115 0.242 Uiso 1 1 d R . . H1WB H -0.1211 0.1791 0.4767 0.242 Uiso 1 1 d R . . Ba1 Ba -0.17658(2) 0.2500 0.88804(5) 0.0555(3) Uani 1 2 d S . . O5 O -0.2654(4) 0.2500 1.5377(11) 0.162(5) Uani 1 2 d S . . C1 C 0.0056(4) 0.3172(5) 1.1226(9) 0.085(2) Uani 1 1 d . . . H1A H 0.0606 0.3187 1.1133 0.102 Uiso 1 1 calc R . . H1B H -0.0080 0.3161 1.2602 0.102 Uiso 1 1 calc R . . C5 C -0.3400(6) 0.3833(9) 0.988(2) 0.169(7) Uani 1 1 d . . . H5A H -0.3656 0.4304 0.9530 0.203 Uiso 1 1 calc R . . H5B H -0.3482 0.3745 1.1271 0.203 Uiso 1 1 calc R . . C6 C -0.3723(5) 0.3198(10) 0.8759(13) 0.173(7) Uani 1 1 d . . . H6A H -0.4269 0.3173 0.8964 0.208 Uiso 1 1 calc R . . H6B H -0.3630 0.3275 0.7373 0.208 Uiso 1 1 calc R . . O8 O 0.0124(14) -0.0453(13) 0.428(4) 0.147(8) Uani 0.50 1 d PD . . O7 O -0.0623(10) 0.0349(10) 0.507(4) 0.169(7) Uani 0.50 1 d PD . . 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 O1 0.045(3) 0.106(5) 0.049(3) 0.000 -0.007(2) 0.000 O4 0.040(3) 0.266(13) 0.055(4) 0.000 -0.008(3) 0.000 O2 0.093(4) 0.082(3) 0.073(3) -0.007(2) 0.016(3) -0.007(3) O3 0.089(4) 0.178(6) 0.077(3) 0.038(4) 0.033(3) 0.064(4) C2 0.091(5) 0.113(6) 0.079(5) -0.018(5) 0.013(4) -0.046(5) C4 0.174(12) 0.137(9) 0.094(7) 0.010(6) 0.045(8) 0.074(9) C3 0.160(9) 0.080(5) 0.107(7) 0.005(5) 0.038(8) 0.019(6) N2 0.093(14) 0.131(16) 0.21(2) -0.028(16) 0.003(14) -0.032(13) O6 0.087(4) 0.158(7) 0.033(3) 0.000 0.018(3) 0.000 N1 0.089(8) 0.35(2) 0.040(4) 0.000 -0.014(5) 0.000 O1W 0.206(9) 0.226(9) 0.051(3) -0.010(4) 0.016(4) 0.112(7) Ba1 0.0365(3) 0.1012(5) 0.0287(3) 0.000 0.00135(14) 0.000 O5 0.076(5) 0.372(17) 0.039(3) 0.000 0.005(3) 0.000 C1 0.058(4) 0.137(7) 0.061(4) -0.022(4) -0.009(3) -0.019(4) C5 0.101(7) 0.290(18) 0.114(9) 0.079(11) 0.044(7) 0.123(10) C6 0.046(4) 0.40(2) 0.076(6) 0.047(8) -0.004(3) 0.057(8) O8 0.094(12) 0.153(19) 0.193(19) -0.075(14) 0.007(11) 0.012(13) O7 0.183(19) 0.087(10) 0.24(2) -0.040(12) -0.03(2) -0.001(13) _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 O1 C1 1.418(8) . ? O1 C1 1.418(8) 8_565 ? O1 Ba1 2.889(5) . ? O4 C6 1.436(15) . ? O4 C6 1.436(15) 8_565 ? O4 Ba1 2.846(7) . ? O2 C3 1.408(10) . ? O2 C2 1.431(9) . ? O2 Ba1 2.862(5) . ? O3 C5 1.440(12) . ? O3 C4 1.481(14) . ? O3 Ba1 2.895(7) . ? C2 C1 1.452(12) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C4 C3 1.437(17) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? N2 O8 0.957(14) . ? N2 O8 0.957(14) 5_556 ? N2 O7 1.254(15) 5_556 ? N2 O7 1.254(15) . ? O6 N1 1.187(12) . ? O6 Ba1 2.797(6) . ? N1 O5 1.221(10) . ? O1W Ba1 2.791(6) . ? O1W H1WA 0.8500 . ? O1W H1WB 0.8500 . ? Ba1 O1W 2.791(6) 8_565 ? Ba1 O5 2.857(8) 1_554 ? Ba1 O2 2.862(5) 8_565 ? Ba1 O3 2.895(7) 8_565 ? O5 Ba1 2.857(8) 1_556 ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C5 C6 1.47(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? O8 O7 1.00(3) 5_556 ? O7 O8 1.00(3) 5_556 ? 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 C1 O1 C1 112.1(7) . 8_565 ? C1 O1 Ba1 117.9(4) . . ? C1 O1 Ba1 117.9(4) 8_565 . ? C6 O4 C6 116.8(12) . 8_565 ? C6 O4 Ba1 112.8(5) . . ? C6 O4 Ba1 112.8(5) 8_565 . ? C3 O2 C2 113.4(7) . . ? C3 O2 Ba1 115.2(6) . . ? C2 O2 Ba1 114.1(4) . . ? C5 O3 C4 113.5(8) . . ? C5 O3 Ba1 116.5(7) . . ? C4 O3 Ba1 116.0(5) . . ? O2 C2 C1 107.5(6) . . ? O2 C2 H2A 110.2 . . ? C1 C2 H2A 110.2 . . ? O2 C2 H2B 110.2 . . ? C1 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? C3 C4 O3 107.3(8) . . ? C3 C4 H4A 110.2 . . ? O3 C4 H4A 110.2 . . ? C3 C4 H4B 110.2 . . ? O3 C4 H4B 110.2 . . ? H4A C4 H4B 108.5 . . ? O2 C3 C4 110.0(8) . . ? O2 C3 H3A 109.7 . . ? C4 C3 H3A 109.7 . . ? O2 C3 H3B 109.7 . . ? C4 C3 H3B 109.7 . . ? H3A C3 H3B 108.2 . . ? O8 N2 O8 180(3) . 5_556 ? O8 N2 O7 51.5(14) . 5_556 ? O8 N2 O7 128.5(14) 5_556 5_556 ? O8 N2 O7 128.5(14) . . ? O8 N2 O7 51.5(14) 5_556 . ? O7 N2 O7 180.0(14) 5_556 . ? N1 O6 Ba1 119.5(7) . . ? O6 N1 O5 116.9(10) . . ? Ba1 O1W H1WA 113.3 . . ? Ba1 O1W H1WB 113.3 . . ? H1WA O1W H1WB 110.9 . . ? O1W Ba1 O1W 70.0(4) . 8_565 ? O1W Ba1 O6 140.61(16) . . ? O1W Ba1 O6 140.61(16) 8_565 . ? O1W Ba1 O4 117.1(2) . . ? O1W Ba1 O4 117.1(2) 8_565 . ? O6 Ba1 O4 75.5(2) . . ? O1W Ba1 O5 65.7(2) . 1_554 ? O1W Ba1 O5 65.7(2) 8_565 1_554 ? O6 Ba1 O5 139.5(2) . 1_554 ? O4 Ba1 O5 64.0(2) . 1_554 ? O1W Ba1 O2 127.0(2) . . ? O1W Ba1 O2 70.92(16) 8_565 . ? O6 Ba1 O2 69.83(13) . . ? O4 Ba1 O2 112.00(13) . . ? O5 Ba1 O2 124.83(11) 1_554 . ? O1W Ba1 O2 70.92(16) . 8_565 ? O1W Ba1 O2 127.0(2) 8_565 8_565 ? O6 Ba1 O2 69.83(13) . 8_565 ? O4 Ba1 O2 112.00(13) . 8_565 ? O5 Ba1 O2 124.83(11) 1_554 8_565 ? O2 Ba1 O2 108.0(2) . 8_565 ? O1W Ba1 O1 84.2(2) . . ? O1W Ba1 O1 84.2(2) 8_565 . ? O6 Ba1 O1 77.7(2) . . ? O4 Ba1 O1 153.28(18) . . ? O5 Ba1 O1 142.76(18) 1_554 . ? O2 Ba1 O1 57.44(11) . . ? O2 Ba1 O1 57.44(11) 8_565 . ? O1W Ba1 O3 141.44(18) . . ? O1W Ba1 O3 78.8(2) 8_565 . ? O6 Ba1 O3 77.80(15) . . ? O4 Ba1 O3 58.72(16) . . ? O5 Ba1 O3 81.25(17) 1_554 . ? O2 Ba1 O3 57.9(2) . . ? O2 Ba1 O3 147.62(15) 8_565 . ? O1 Ba1 O3 115.21(17) . . ? O1W Ba1 O3 78.8(2) . 8_565 ? O1W Ba1 O3 141.44(18) 8_565 8_565 ? O6 Ba1 O3 77.80(15) . 8_565 ? O4 Ba1 O3 58.72(16) . 8_565 ? O5 Ba1 O3 81.25(17) 1_554 8_565 ? O2 Ba1 O3 147.62(15) . 8_565 ? O2 Ba1 O3 57.9(2) 8_565 8_565 ? O1 Ba1 O3 115.21(17) . 8_565 ? O3 Ba1 O3 116.5(3) . 8_565 ? N1 O5 Ba1 142.1(7) . 1_556 ? O1 C1 C2 111.3(5) . . ? O1 C1 H1A 109.4 . . ? C2 C1 H1A 109.4 . . ? O1 C1 H1B 109.4 . . ? C2 C1 H1B 109.4 . . ? H1A C1 H1B 108.0 . . ? O3 C5 C6 110.6(9) . . ? O3 C5 H5A 109.5 . . ? C6 C5 H5A 109.5 . . ? O3 C5 H5B 109.5 . . ? C6 C5 H5B 109.5 . . ? H5A C5 H5B 108.1 . . ? O4 C6 C5 108.7(6) . . ? O4 C6 H6A 109.9 . . ? C5 C6 H6A 109.9 . . ? O4 C6 H6B 109.9 . . ? C5 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? N2 O8 O7 79.8(16) . 5_556 ? O8 O7 N2 48.7(12) 5_556 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WA O8 0.85 2.03 2.72(2) 137.1 5_556 O1W H1WB O6 0.85 2.21 2.924(9) 141.9 1_554 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.443 _refine_diff_density_min -1.233 _refine_diff_density_rms 0.197