Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_cal0119 _database_code_CSD 186040 _journal_coden_Cambridge 182 _journal_volume ? _journal_year ? _journal_page_first ? _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Shimizu, George' 'Chandler, Brett D.' 'Cote, Adrien P.' 'Cramb, David T.' 'Hill, Josephine M.' _publ_contact_author_name 'Prof George Shimizu' _publ_contact_author_address ; Prof George Shimizu Chemistry University of Calgary 2500 University Drive N.W. Calgary Alberta T2N 1N4 CANADA ; _publ_contact_author_email 'GSHIMIZU@UCALGARY.CA' _publ_section_title ; A sponge-like luminescent coordination framework via an Aufbau approach ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H25.50 Ba2 Cl Eu N6 O34.50 S6' _chemical_formula_weight 1676.51 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' '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' 'S' 'S' 0.1246 0.1234 '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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Eu' 'Eu' -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 24.550(2) _cell_length_b 23.026(2) _cell_length_c 10.4867(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.796(2) _cell_angle_gamma 90.00 _cell_volume 5858.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.901 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3246 _exptl_absorpt_coefficient_mu 2.743 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.2811 _exptl_absorpt_correction_T_max 0.9472 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(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 26058 _diffrn_reflns_av_R_equivalents 0.0752 _diffrn_reflns_av_sigmaI/netI 0.0969 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 26.42 _reflns_number_total 11951 _reflns_number_gt 8675 _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^+23.6104P] 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 11951 _refine_ls_number_parameters 722 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0939 _refine_ls_R_factor_gt 0.0635 _refine_ls_wR_factor_ref 0.1714 _refine_ls_wR_factor_gt 0.1557 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.007 _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 Eu1 Eu -0.242703(18) 0.003878(19) 0.16523(4) 0.01490(13) Uani 1 1 d . . . Ba1 Ba -0.50140(2) 0.21209(3) -0.55595(6) 0.02498(16) Uani 1 1 d . . . Ba2 Ba -0.02994(2) -0.24929(2) -0.26587(5) 0.01668(14) Uani 1 1 d . . . S1 S -0.41717(11) 0.20566(11) -0.2563(3) 0.0255(6) Uani 1 1 d . . . S2 S -0.50752(10) -0.12769(10) -0.1139(3) 0.0233(5) Uani 1 1 d . . . S3 S 0.01585(10) 0.12812(10) 0.5003(2) 0.0183(5) Uani 1 1 d . . . S4 S 0.01938(9) -0.12711(10) 0.0122(2) 0.0155(5) Uani 1 1 d . . . S5 S -0.38017(10) -0.25780(11) -0.1668(2) 0.0225(5) Uani 1 1 d . . . S6 S -0.14000(9) -0.27919(9) 0.4045(2) 0.0136(4) Uani 1 1 d . . . O1 O -0.2884(3) 0.0044(3) -0.0510(6) 0.0202(14) Uani 1 1 d . . . O2 O -0.3389(3) 0.0254(3) 0.1605(6) 0.0204(14) Uani 1 1 d . . . O3 O -0.1617(3) -0.0326(3) 0.2991(6) 0.0191(14) Uani 1 1 d . . . O4 O -0.1646(3) 0.0279(3) 0.0648(6) 0.0194(14) Uani 1 1 d . . . O5 O -0.2227(3) -0.0814(3) 0.0573(6) 0.0172(13) Uani 1 1 d . . . O6 O -0.2787(3) -0.0760(2) 0.2685(6) 0.0167(13) Uani 1 1 d . . . N1 N -0.3191(3) 0.0493(3) -0.0996(7) 0.0192(17) Uani 1 1 d . . . N2 N -0.3771(3) -0.0095(3) 0.0990(7) 0.0181(17) Uani 1 1 d . . . N3 N -0.1218(3) 0.0048(3) 0.3428(7) 0.0140(15) Uani 1 1 d . . . N4 N -0.1250(3) -0.0092(3) 0.0527(7) 0.0134(15) Uani 1 1 d . . . N5 N -0.2617(3) -0.1185(3) 0.0055(7) 0.0152(16) Uani 1 1 d . . . N6 N -0.2482(3) -0.1229(3) 0.2992(7) 0.0146(16) Uani 1 1 d . . . O7 O -0.4069(4) 0.2470(3) -0.1528(8) 0.041(2) Uani 1 1 d . . . O8 O -0.3958(3) 0.2234(3) -0.3712(7) 0.0333(18) Uani 1 1 d . . . O9 O -0.4745(3) 0.1883(4) -0.2830(8) 0.042(2) Uani 1 1 d . . . O10 O -0.5558(3) -0.0913(3) -0.1472(7) 0.0318(18) Uani 1 1 d . . . O11 O -0.4843(3) -0.1473(3) -0.2252(7) 0.0364(19) Uani 1 1 d . . . O12 O -0.5152(3) -0.1728(3) -0.0234(8) 0.0336(18) Uani 1 1 d . . . O13 O 0.0507(3) 0.0927(3) 0.5934(6) 0.0295(17) Uani 1 1 d . . . O14 O -0.0096(3) 0.1760(3) 0.5588(7) 0.0314(18) Uani 1 1 d . . . O15 O 0.0408(3) 0.1448(3) 0.3904(6) 0.0283(17) Uani 1 1 d . . . O16 O 0.0062(3) -0.1570(3) -0.1100(6) 0.0250(16) Uani 1 1 d . . . O17 O 0.0225(3) -0.1639(3) 0.1232(6) 0.0243(15) Uani 1 1 d . . . O18 O 0.0668(3) -0.0891(3) 0.0164(7) 0.0256(16) Uani 1 1 d . . . O19 O -0.4000(3) -0.2411(3) -0.2978(7) 0.0329(18) Uani 1 1 d . . . O20 O -0.3471(3) -0.3094(3) -0.1554(7) 0.0322(18) Uani 1 1 d . . . O21 O -0.4228(3) -0.2582(4) -0.0870(8) 0.050(3) Uani 1 1 d . . . O22 O -0.1691(3) -0.3190(3) 0.4756(6) 0.0228(15) Uani 1 1 d . . . O23 O -0.0896(3) -0.2561(3) 0.4775(6) 0.0204(14) Uani 1 1 d . . . O24 O -0.1311(3) -0.3009(3) 0.2794(6) 0.0189(14) Uani 1 1 d . . . O1W O -0.2451(3) 0.0488(3) 0.3722(7) 0.0342(18) Uani 1 1 d . . . H1W1 H -0.2581 0.0889 0.3594 0.051 Uiso 1 1 calc R . . H1W2 H -0.2080 0.0486 0.4224 0.051 Uiso 1 1 calc R . . H1W3 H -0.2702 0.0271 0.4188 0.051 Uiso 0.00 1 calc PR . . O2W O -0.2453(3) 0.1073(3) 0.1273(7) 0.0275(16) Uani 1 1 d . . . H2W1 H -0.2562 0.1272 0.2021 0.041 Uiso 1 1 calc R . . H2W2 H -0.2721 0.1160 0.0503 0.041 Uiso 1 1 calc R . . H2W3 H -0.2087 0.1208 0.1142 0.041 Uiso 0.00 1 calc PR . . O3W O -0.4224(7) 0.1110(8) -0.5574(16) 0.044(4) Uiso 0.50 1 d P . . O4W O -0.4186(7) -0.3763(7) -0.0084(15) 0.037(4) Uiso 0.50 1 d P . . O5W O -0.4522(12) -0.3955(12) 0.013(3) 0.094(8) Uiso 0.50 1 d P . . O6W O -0.1037(3) -0.3386(3) -0.2881(6) 0.0247(15) Uani 1 1 d . . . H3W1 H -0.0887 -0.3706 -0.2318 0.037 Uiso 1 1 calc R . . H3W2 H -0.1104 -0.3520 -0.3778 0.037 Uiso 1 1 calc R . . H3W3 H -0.1383 -0.3252 -0.2627 0.037 Uiso 0.00 1 calc PR . . O7W O 0.0821(4) -0.2264(5) -0.2689(15) 0.102(5) Uani 1 1 d . . . H4W1 H 0.0891 -0.1848 -0.2555 0.152 Uiso 1 1 calc R . . H4W2 H 0.0918 -0.2380 -0.3525 0.152 Uiso 1 1 calc R . . H5W3 H 0.1044 -0.2484 -0.1999 0.152 Uiso 0.00 1 calc PR . . O1S O 0.1518(4) -0.1592(4) -0.0805(10) 0.058(3) Uani 1 1 d . . . O2S O -0.3436(3) 0.1615(4) 0.1446(9) 0.047(2) Uani 1 1 d . . . O3S O 0.1504(5) -0.0864(5) 0.2473(9) 0.064(3) Uani 1 1 d . . . O4S O -0.3101(9) 0.1487(10) 0.429(2) 0.069(6) Uiso 0.50 1 d P . . O5S O -0.3671(10) -0.4739(10) 0.131(2) 0.075(6) Uiso 0.50 1 d P . . O6S O 0.1257(10) -0.2292(11) -0.487(2) 0.080(7) Uiso 0.50 1 d P . . O7S O -0.3443(10) -0.3976(10) 0.025(2) 0.076(6) Uiso 0.50 1 d P . . C1 C -0.3736(4) 0.0518(4) -0.0927(9) 0.019(2) Uani 1 1 d . . . C2 C -0.4045(4) 0.0975(4) -0.1439(9) 0.022(2) Uani 1 1 d . . . H1 H -0.4429 0.0991 -0.1398 0.026 Uiso 1 1 calc R . . C3 C -0.3790(4) 0.1419(4) -0.2022(9) 0.019(2) Uani 1 1 d . . . C4 C -0.3242(4) 0.1396(4) -0.2100(9) 0.025(2) Uani 1 1 d . . . H2 H -0.3070 0.1701 -0.2499 0.030 Uiso 1 1 calc R . . C5 C -0.2935(4) 0.0913(4) -0.1582(10) 0.025(2) Uani 1 1 d . . . H3 H -0.2554 0.0883 -0.1642 0.030 Uiso 1 1 calc R . . C6 C -0.3965(4) 0.0014(4) -0.0305(9) 0.019(2) Uani 1 1 d . . . C7 C -0.4369(4) -0.0341(4) -0.0912(10) 0.023(2) Uani 1 1 d . . . H4 H -0.4521 -0.0266 -0.1785 0.028 Uiso 1 1 calc R . . C8 C -0.4562(4) -0.0812(4) -0.0278(9) 0.019(2) Uani 1 1 d . . . C9 C -0.4357(4) -0.0909(4) 0.0983(9) 0.021(2) Uani 1 1 d . . . H5 H -0.4490 -0.1224 0.1433 0.025 Uiso 1 1 calc R . . C10 C -0.3957(4) -0.0549(4) 0.1597(9) 0.022(2) Uani 1 1 d . . . H6 H -0.3809 -0.0622 0.2473 0.026 Uiso 1 1 calc R . . C11 C -0.0822(4) 0.0189(4) 0.2705(9) 0.0139(18) Uani 1 1 d . . . C12 C -0.0414(4) 0.0574(4) 0.3163(8) 0.0162(19) Uani 1 1 d . . . H7 H -0.0146 0.0684 0.2643 0.019 Uiso 1 1 calc R . . C13 C -0.0393(4) 0.0801(4) 0.4379(9) 0.0181(19) Uani 1 1 d . . . C14 C -0.0795(4) 0.0648(4) 0.5126(9) 0.022(2) Uani 1 1 d . . . H8 H -0.0783 0.0802 0.5970 0.027 Uiso 1 1 calc R . . C15 C -0.1206(4) 0.0276(4) 0.4626(8) 0.020(2) Uani 1 1 d . . . H9 H -0.1485 0.0176 0.5120 0.024 Uiso 1 1 calc R . . C16 C -0.0818(4) -0.0142(4) 0.1509(8) 0.0133(18) Uani 1 1 d . . . C17 C -0.0375(4) -0.0486(4) 0.1353(8) 0.0142(18) Uani 1 1 d . . . H10 H -0.0069 -0.0511 0.2025 0.017 Uiso 1 1 calc R . . C18 C -0.0372(4) -0.0794(4) 0.0232(9) 0.0161(19) Uani 1 1 d . . . C19 C -0.0826(4) -0.0747(4) -0.0753(9) 0.0181(19) Uani 1 1 d . . . H11 H -0.0835 -0.0957 -0.1535 0.022 Uiso 1 1 calc R . . C20 C -0.1261(4) -0.0390(4) -0.0574(8) 0.0152(18) Uani 1 1 d . . . H12 H -0.1570 -0.0356 -0.1235 0.018 Uiso 1 1 calc R . . C21 C -0.2768(4) -0.1611(4) 0.0809(8) 0.0166(19) Uani 1 1 d . . . C22 C -0.3147(4) -0.2018(4) 0.0290(9) 0.019(2) Uani 1 1 d . . . H13 H -0.3270 -0.2307 0.0826 0.023 Uiso 1 1 calc R . . C23 C -0.3350(4) -0.2006(4) -0.1021(9) 0.019(2) Uani 1 1 d . . . C24 C -0.3186(4) -0.1574(4) -0.1772(9) 0.024(2) Uani 1 1 d . . . H14 H -0.3325 -0.1559 -0.2668 0.029 Uiso 1 1 calc R . . C25 C -0.2815(4) -0.1158(4) -0.1224(9) 0.019(2) Uani 1 1 d . . . H15 H -0.2700 -0.0856 -0.1740 0.023 Uiso 1 1 calc R . . C26 C -0.2474(3) -0.1661(4) 0.2136(8) 0.0136(18) Uani 1 1 d . . . C27 C -0.2159(4) -0.2150(4) 0.2487(8) 0.0142(18) Uani 1 1 d . . . H16 H -0.2154 -0.2461 0.1894 0.017 Uiso 1 1 calc R . . C28 C -0.1851(4) -0.2183(4) 0.3702(8) 0.0141(18) Uani 1 1 d . . . C29 C -0.1873(4) -0.1735(4) 0.4566(8) 0.0181(19) Uani 1 1 d . . . H17 H -0.1662 -0.1753 0.5404 0.022 Uiso 1 1 calc R . . C30 C -0.2199(4) -0.1266(4) 0.4209(9) 0.021(2) Uani 1 1 d . . . H18 H -0.2229 -0.0964 0.4812 0.025 Uiso 1 1 calc R . . Cl1 Cl -0.76511(13) 0.01079(13) -0.6429(3) 0.0381(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 Eu1 0.0150(2) 0.0122(2) 0.0165(2) 0.00013(18) -0.00060(17) 0.00124(17) Ba1 0.0235(3) 0.0245(3) 0.0244(3) -0.0048(3) -0.0043(2) 0.0000(2) Ba2 0.0212(3) 0.0137(3) 0.0148(3) -0.0022(2) 0.0017(2) 0.0020(2) S1 0.0291(14) 0.0187(13) 0.0260(13) 0.0050(10) -0.0042(11) 0.0060(10) S2 0.0189(12) 0.0174(12) 0.0325(14) -0.0083(10) 0.0005(10) -0.0019(9) S3 0.0254(12) 0.0143(11) 0.0135(11) -0.0002(9) -0.0019(9) -0.0044(9) S4 0.0182(11) 0.0144(11) 0.0140(11) -0.0001(9) 0.0034(9) -0.0007(8) S5 0.0170(11) 0.0306(14) 0.0188(12) -0.0100(10) -0.0012(9) -0.0024(10) S6 0.0157(11) 0.0133(11) 0.0111(10) 0.0021(8) 0.0002(8) 0.0004(8) O1 0.025(4) 0.020(4) 0.017(3) 0.003(3) 0.004(3) 0.009(3) O2 0.020(3) 0.016(3) 0.023(4) -0.006(3) -0.004(3) -0.002(3) O3 0.021(3) 0.015(3) 0.020(3) 0.000(3) 0.000(3) -0.010(3) O4 0.019(3) 0.017(3) 0.023(4) 0.005(3) 0.005(3) 0.007(3) O5 0.019(3) 0.016(3) 0.016(3) -0.005(3) 0.001(3) -0.002(3) O6 0.025(4) 0.008(3) 0.016(3) 0.003(2) 0.001(3) 0.003(2) N1 0.023(4) 0.020(4) 0.013(4) 0.000(3) -0.002(3) 0.008(3) N2 0.016(4) 0.018(4) 0.020(4) -0.002(3) -0.002(3) -0.001(3) N3 0.013(4) 0.016(4) 0.011(4) -0.002(3) -0.004(3) -0.002(3) N4 0.019(4) 0.008(3) 0.012(4) 0.004(3) 0.001(3) 0.000(3) N5 0.019(4) 0.013(4) 0.014(4) 0.000(3) 0.001(3) 0.005(3) N6 0.019(4) 0.006(4) 0.018(4) 0.002(3) 0.001(3) 0.004(3) O7 0.058(6) 0.029(4) 0.035(5) -0.009(4) 0.003(4) 0.014(4) O8 0.044(5) 0.026(4) 0.029(4) 0.012(3) 0.002(4) 0.003(3) O9 0.025(4) 0.045(5) 0.053(5) 0.022(4) -0.005(4) 0.008(4) O10 0.018(4) 0.029(4) 0.046(5) -0.008(4) -0.003(3) 0.004(3) O11 0.036(4) 0.033(4) 0.042(5) -0.023(4) 0.011(4) -0.001(3) O12 0.023(4) 0.026(4) 0.052(5) -0.005(4) 0.005(4) -0.009(3) O13 0.035(4) 0.028(4) 0.019(4) 0.004(3) -0.014(3) -0.006(3) O14 0.028(4) 0.020(4) 0.044(5) -0.013(3) -0.003(3) -0.002(3) O15 0.040(4) 0.026(4) 0.018(3) 0.002(3) 0.000(3) -0.017(3) O16 0.026(4) 0.028(4) 0.021(4) -0.012(3) 0.004(3) 0.002(3) O17 0.032(4) 0.025(4) 0.017(3) 0.009(3) 0.005(3) 0.003(3) O18 0.024(4) 0.016(3) 0.037(4) 0.002(3) 0.005(3) -0.003(3) O19 0.033(4) 0.038(5) 0.022(4) -0.014(3) -0.013(3) 0.010(3) O20 0.042(5) 0.021(4) 0.031(4) -0.003(3) -0.003(4) 0.002(3) O21 0.024(4) 0.093(7) 0.034(5) -0.031(5) 0.011(4) -0.022(4) O22 0.026(4) 0.018(4) 0.024(4) 0.011(3) 0.002(3) -0.003(3) O23 0.020(3) 0.016(3) 0.024(4) 0.004(3) -0.001(3) -0.005(3) O24 0.024(4) 0.019(3) 0.013(3) 0.001(3) 0.000(3) 0.003(3) O1W 0.046(5) 0.027(4) 0.025(4) -0.006(3) -0.008(3) 0.012(3) O2W 0.027(4) 0.020(4) 0.035(4) 0.001(3) 0.004(3) 0.005(3) O6W 0.033(4) 0.021(4) 0.019(3) 0.005(3) 0.000(3) 0.002(3) O7W 0.042(6) 0.072(8) 0.196(15) -0.080(9) 0.033(8) -0.015(5) O1S 0.047(5) 0.037(5) 0.100(8) -0.007(5) 0.044(5) 0.003(4) O2S 0.030(4) 0.032(5) 0.079(6) -0.013(4) 0.006(4) 0.000(4) O3S 0.082(8) 0.065(7) 0.045(6) -0.005(5) 0.007(5) -0.023(6) C1 0.023(5) 0.017(5) 0.016(5) -0.004(4) 0.000(4) -0.001(4) C2 0.016(5) 0.018(5) 0.027(5) -0.007(4) -0.011(4) 0.004(4) C3 0.025(5) 0.010(4) 0.019(5) 0.002(4) 0.001(4) 0.008(4) C4 0.033(6) 0.020(5) 0.022(5) 0.012(4) 0.002(4) -0.001(4) C5 0.023(5) 0.027(6) 0.027(5) 0.004(4) 0.010(4) -0.001(4) C6 0.019(5) 0.014(5) 0.020(5) 0.000(4) -0.006(4) 0.007(4) C7 0.017(5) 0.020(5) 0.030(6) 0.001(4) -0.003(4) -0.004(4) C8 0.015(5) 0.014(5) 0.029(5) -0.005(4) 0.005(4) -0.004(3) C9 0.019(5) 0.022(5) 0.023(5) 0.002(4) 0.006(4) 0.001(4) C10 0.025(5) 0.021(5) 0.018(5) 0.005(4) 0.003(4) 0.002(4) C11 0.017(5) 0.008(4) 0.015(4) 0.002(3) 0.000(4) 0.003(3) C12 0.019(5) 0.018(5) 0.011(4) 0.000(4) -0.002(4) 0.002(4) C13 0.027(5) 0.014(5) 0.012(4) 0.000(4) -0.003(4) 0.004(4) C14 0.025(5) 0.030(6) 0.013(5) -0.003(4) 0.005(4) -0.001(4) C15 0.024(5) 0.031(6) 0.006(4) 0.005(4) 0.006(4) -0.003(4) C16 0.022(5) 0.009(4) 0.011(4) 0.000(3) 0.005(4) -0.005(3) C17 0.012(4) 0.014(4) 0.017(4) 0.004(4) 0.003(3) -0.005(3) C18 0.020(5) 0.011(4) 0.019(5) 0.003(4) 0.009(4) -0.005(3) C19 0.023(5) 0.020(5) 0.011(4) 0.004(4) 0.001(4) -0.001(4) C20 0.020(5) 0.013(4) 0.012(4) 0.004(4) 0.000(4) -0.009(4) C21 0.020(5) 0.018(5) 0.012(4) 0.005(4) 0.002(4) 0.008(4) C22 0.022(5) 0.022(5) 0.015(5) -0.003(4) 0.006(4) -0.001(4) C23 0.018(5) 0.022(5) 0.014(5) -0.009(4) -0.004(4) 0.005(4) C24 0.027(5) 0.025(5) 0.017(5) 0.000(4) -0.007(4) 0.004(4) C25 0.025(5) 0.012(5) 0.019(5) 0.001(4) 0.002(4) 0.008(4) C26 0.010(4) 0.018(5) 0.012(4) 0.002(4) 0.000(3) -0.003(3) C27 0.019(5) 0.012(4) 0.011(4) 0.001(3) 0.000(3) 0.000(3) C28 0.014(4) 0.015(5) 0.014(4) 0.004(4) 0.002(3) -0.001(3) C29 0.027(5) 0.020(5) 0.008(4) 0.000(4) 0.004(4) -0.002(4) C30 0.031(6) 0.020(5) 0.010(4) -0.008(4) 0.002(4) -0.002(4) Cl1 0.0521(18) 0.0375(16) 0.0271(14) -0.0079(12) 0.0135(13) -0.0071(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 Eu1 O5 2.355(6) . ? Eu1 O1 2.371(6) . ? Eu1 O6 2.372(6) . ? Eu1 O4 2.389(6) . ? Eu1 O3 2.403(6) . ? Eu1 O2 2.406(6) . ? Eu1 O1W 2.413(7) . ? Eu1 O2W 2.414(7) . ? Ba1 O21 2.651(8) 2_454 ? Ba1 O11 2.715(7) 3_454 ? Ba1 O19 2.742(7) 3_454 ? Ba1 O12 2.790(8) 2_454 ? Ba1 O5W 2.79(3) 2_454 ? Ba1 O7 2.832(8) 4_565 ? Ba1 O9 2.890(8) . ? Ba1 O4W 2.978(16) 2_454 ? Ba1 O8 3.002(8) . ? Ba1 O3W 3.033(17) . ? Ba1 S1 3.688(3) 4_565 ? Ba2 O6W 2.725(7) . ? Ba2 O15 2.731(7) 3 ? Ba2 O17 2.733(7) 4 ? Ba2 O16 2.745(6) . ? Ba2 O7W 2.805(10) . ? Ba2 O14 2.823(7) 2_545 ? Ba2 O24 2.844(7) 4 ? Ba2 O23 2.864(6) 1_554 ? Ba2 O23 3.134(7) 4 ? Ba2 S6 3.521(2) 4 ? S1 O7 1.437(8) . ? S1 O8 1.445(8) . ? S1 O9 1.449(8) . ? S1 C3 1.787(9) . ? S1 Ba1 3.688(3) 4_566 ? S2 O12 1.438(8) . ? S2 O11 1.447(8) . ? S2 O10 1.450(7) . ? S2 C8 1.789(9) . ? S3 O15 1.438(7) . ? S3 O13 1.447(7) . ? S3 O14 1.450(7) . ? S3 C13 1.793(10) . ? S4 O17 1.432(7) . ? S4 O16 1.447(7) . ? S4 O18 1.451(7) . ? S4 C18 1.787(9) . ? S5 O20 1.434(8) . ? S5 O21 1.437(8) . ? S5 O19 1.438(8) . ? S5 C23 1.786(9) . ? S6 O22 1.440(7) . ? S6 O24 1.452(7) . ? S6 O23 1.453(6) . ? S6 C28 1.789(9) . ? S6 Ba2 3.521(2) 4_556 ? O1 N1 1.334(9) . ? O2 N2 1.326(9) . ? O3 N3 1.332(9) . ? O4 N4 1.317(9) . ? O5 N5 1.337(9) . ? O6 N6 1.326(9) . ? N1 C5 1.352(12) . ? N1 C1 1.353(12) . ? N2 C10 1.341(12) . ? N2 C6 1.391(12) . ? N3 C15 1.357(11) . ? N3 C11 1.361(12) . ? N4 C20 1.340(11) . ? N4 C16 1.365(11) . ? N5 C21 1.346(11) . ? N5 C25 1.357(11) . ? N6 C26 1.342(11) . ? N6 C30 1.358(11) . ? O7 Ba1 2.832(8) 4_566 ? O11 Ba1 2.715(7) 3_454 ? O12 Ba1 2.790(8) 2_444 ? O14 Ba2 2.823(7) 2 ? O15 Ba2 2.731(7) 3 ? O17 Ba2 2.733(7) 4_556 ? O19 Ba1 2.742(7) 3_454 ? O21 Ba1 2.651(8) 2_444 ? O23 Ba2 2.864(6) 1_556 ? O23 Ba2 3.134(7) 4_556 ? O24 Ba2 2.844(7) 4_556 ? O4W Ba1 2.978(16) 2_444 ? O5W Ba1 2.79(3) 2_444 ? C1 C2 1.360(13) . ? C1 C6 1.484(13) . ? C2 C3 1.389(14) . ? C3 C4 1.361(14) . ? C4 C5 1.403(14) . ? C6 C7 1.366(13) . ? C7 C8 1.392(13) . ? C8 C9 1.359(13) . ? C9 C10 1.368(13) . ? C11 C12 1.369(12) . ? C11 C16 1.468(12) . ? C12 C13 1.371(12) . ? C13 C14 1.395(14) . ? C14 C15 1.365(13) . ? C16 C17 1.376(12) . ? C17 C18 1.374(13) . ? C18 C19 1.404(13) . ? C19 C20 1.382(13) . ? C21 C22 1.374(13) . ? C21 C26 1.471(12) . ? C22 C23 1.389(12) . ? C23 C24 1.369(14) . ? C24 C25 1.383(13) . ? C26 C27 1.384(12) . ? C27 C28 1.380(12) . ? C28 C29 1.380(12) . ? C29 C30 1.363(13) . ? 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 O5 Eu1 O1 69.4(2) . . ? O5 Eu1 O6 72.1(2) . . ? O1 Eu1 O6 106.6(2) . . ? O5 Eu1 O4 75.0(2) . . ? O1 Eu1 O4 82.6(2) . . ? O6 Eu1 O4 139.6(2) . . ? O5 Eu1 O3 77.0(2) . . ? O1 Eu1 O3 142.1(2) . . ? O6 Eu1 O3 78.2(2) . . ? O4 Eu1 O3 72.0(2) . . ? O5 Eu1 O2 116.0(2) . . ? O1 Eu1 O2 70.1(2) . . ? O6 Eu1 O2 74.7(2) . . ? O4 Eu1 O2 142.6(2) . . ? O3 Eu1 O2 143.7(2) . . ? O5 Eu1 O1W 145.6(2) . . ? O1 Eu1 O1W 141.7(2) . . ? O6 Eu1 O1W 82.0(2) . . ? O4 Eu1 O1W 115.4(3) . . ? O3 Eu1 O1W 75.9(2) . . ? O2 Eu1 O1W 76.8(2) . . ? O5 Eu1 O2W 138.2(2) . . ? O1 Eu1 O2W 80.9(2) . . ? O6 Eu1 O2W 146.9(2) . . ? O4 Eu1 O2W 72.6(2) . . ? O3 Eu1 O2W 116.1(2) . . ? O2 Eu1 O2W 78.0(2) . . ? O1W Eu1 O2W 73.8(3) . . ? O21 Ba1 O11 127.5(3) 2_454 3_454 ? O21 Ba1 O19 67.5(2) 2_454 3_454 ? O11 Ba1 O19 70.9(2) 3_454 3_454 ? O21 Ba1 O12 70.7(3) 2_454 2_454 ? O11 Ba1 O12 140.2(2) 3_454 2_454 ? O19 Ba1 O12 90.7(2) 3_454 2_454 ? O21 Ba1 O5W 78.4(7) 2_454 2_454 ? O11 Ba1 O5W 69.2(6) 3_454 2_454 ? O19 Ba1 O5W 87.7(6) 3_454 2_454 ? O12 Ba1 O5W 147.2(6) 2_454 2_454 ? O21 Ba1 O7 143.3(3) 2_454 4_565 ? O11 Ba1 O7 83.5(2) 3_454 4_565 ? O19 Ba1 O7 114.8(2) 3_454 4_565 ? O12 Ba1 O7 72.6(2) 2_454 4_565 ? O5W Ba1 O7 136.8(6) 2_454 4_565 ? O21 Ba1 O9 64.1(2) 2_454 . ? O11 Ba1 O9 135.5(2) 3_454 . ? O19 Ba1 O9 130.4(2) 3_454 . ? O12 Ba1 O9 83.3(2) 2_454 . ? O5W Ba1 O9 73.1(6) 2_454 . ? O7 Ba1 O9 110.0(2) 4_565 . ? O21 Ba1 O4W 60.2(4) 2_454 2_454 ? O11 Ba1 O4W 79.1(4) 3_454 2_454 ? O19 Ba1 O4W 74.8(4) 3_454 2_454 ? O12 Ba1 O4W 130.8(4) 2_454 2_454 ? O5W Ba1 O4W 19.5(6) 2_454 2_454 ? O7 Ba1 O4W 156.0(4) 4_565 2_454 ? O9 Ba1 O4W 72.8(3) . 2_454 ? O21 Ba1 O8 103.0(2) 2_454 . ? O11 Ba1 O8 125.5(2) 3_454 . ? O19 Ba1 O8 160.3(2) 3_454 . ? O12 Ba1 O8 69.7(2) 2_454 . ? O5W Ba1 O8 107.8(6) 2_454 . ? O7 Ba1 O8 61.9(2) 4_565 . ? O9 Ba1 O8 48.2(2) . . ? O4W Ba1 O8 116.6(3) 2_454 . ? O21 Ba1 O3W 134.9(4) 2_454 . ? O11 Ba1 O3W 64.8(4) 3_454 . ? O19 Ba1 O3W 134.0(3) 3_454 . ? O12 Ba1 O3W 131.8(4) 2_454 . ? O5W Ba1 O3W 66.2(7) 2_454 . ? O7 Ba1 O3W 72.1(4) 4_565 . ? O9 Ba1 O3W 79.1(4) . . ? O4W Ba1 O3W 85.5(5) 2_454 . ? O8 Ba1 O3W 65.1(3) . . ? O21 Ba1 S1 133.8(2) 2_454 4_565 ? O11 Ba1 S1 79.15(18) 3_454 4_565 ? O19 Ba1 S1 94.59(18) 3_454 4_565 ? O12 Ba1 S1 67.23(17) 2_454 4_565 ? O5W Ba1 S1 145.6(6) 2_454 4_565 ? O7 Ba1 S1 20.56(17) 4_565 4_565 ? O9 Ba1 S1 126.76(17) . 4_565 ? O4W Ba1 S1 158.0(3) 2_454 4_565 ? O8 Ba1 S1 79.57(15) . 4_565 ? O3W Ba1 S1 88.6(3) . 4_565 ? O6W Ba2 O15 127.5(2) . 3 ? O6W Ba2 O17 76.2(2) . 4 ? O15 Ba2 O17 117.3(2) 3 4 ? O6W Ba2 O16 141.7(2) . . ? O15 Ba2 O16 66.5(2) 3 . ? O17 Ba2 O16 133.6(2) 4 . ? O6W Ba2 O7W 141.3(3) . . ? O15 Ba2 O7W 81.6(3) 3 . ? O17 Ba2 O7W 66.8(3) 4 . ? O16 Ba2 O7W 68.5(3) . . ? O6W Ba2 O14 75.6(2) . 2_545 ? O15 Ba2 O14 154.3(2) 3 2_545 ? O17 Ba2 O14 75.7(2) 4 2_545 ? O16 Ba2 O14 88.4(2) . 2_545 ? O7W Ba2 O14 84.3(4) . 2_545 ? O6W Ba2 O24 74.66(19) . 4 ? O15 Ba2 O24 72.4(2) 3 4 ? O17 Ba2 O24 148.08(19) 4 4 ? O16 Ba2 O24 78.26(19) . 4 ? O7W Ba2 O24 143.9(3) . 4 ? O14 Ba2 O24 109.0(2) 2_545 4 ? O6W Ba2 O23 68.96(18) . 1_554 ? O15 Ba2 O23 66.45(18) 3 1_554 ? O17 Ba2 O23 76.51(19) 4 1_554 ? O16 Ba2 O23 132.36(19) . 1_554 ? O7W Ba2 O23 111.2(4) . 1_554 ? O14 Ba2 O23 139.07(19) 2_545 1_554 ? O24 Ba2 O23 81.07(18) 4 1_554 ? O6W Ba2 O23 73.29(18) . 4 ? O15 Ba2 O23 109.33(19) 3 4 ? O17 Ba2 O23 133.24(18) 4 4 ? O16 Ba2 O23 68.46(19) . 4 ? O7W Ba2 O23 125.7(3) . 4 ? O14 Ba2 O23 63.0(2) 2_545 4 ? O24 Ba2 O23 47.10(17) 4 4 ? O23 Ba2 O23 122.1(2) 1_554 4 ? O6W Ba2 S6 68.46(15) . 4 ? O15 Ba2 S6 92.98(17) 3 4 ? O17 Ba2 S6 143.17(15) 4 4 ? O16 Ba2 S6 75.91(15) . 4 ? O7W Ba2 S6 143.2(3) . 4 ? O14 Ba2 S6 85.61(16) 2_545 4 ? O24 Ba2 S6 23.41(13) 4 4 ? O23 Ba2 S6 99.49(14) 1_554 4 ? O23 Ba2 S6 24.34(12) 4 4 ? O7 S1 O8 113.5(5) . . ? O7 S1 O9 112.5(5) . . ? O8 S1 O9 112.5(5) . . ? O7 S1 C3 106.4(4) . . ? O8 S1 C3 104.8(5) . . ? O9 S1 C3 106.4(5) . . ? O7 S1 Ba1 43.8(4) . 4_566 ? O8 S1 Ba1 129.6(3) . 4_566 ? O9 S1 Ba1 68.9(4) . 4_566 ? C3 S1 Ba1 123.6(3) . 4_566 ? O12 S2 O11 114.5(5) . . ? O12 S2 O10 113.0(5) . . ? O11 S2 O10 113.2(5) . . ? O12 S2 C8 104.6(4) . . ? O11 S2 C8 105.1(5) . . ? O10 S2 C8 105.2(4) . . ? O15 S3 O13 114.3(5) . . ? O15 S3 O14 113.6(5) . . ? O13 S3 O14 113.0(4) . . ? O15 S3 C13 105.3(4) . . ? O13 S3 C13 103.5(4) . . ? O14 S3 C13 105.9(4) . . ? O17 S4 O16 114.6(4) . . ? O17 S4 O18 112.9(4) . . ? O16 S4 O18 112.6(4) . . ? O17 S4 C18 104.9(4) . . ? O16 S4 C18 106.1(4) . . ? O18 S4 C18 104.8(4) . . ? O20 S5 O21 113.5(6) . . ? O20 S5 O19 113.9(4) . . ? O21 S5 O19 112.8(5) . . ? O20 S5 C23 105.6(4) . . ? O21 S5 C23 104.4(5) . . ? O19 S5 C23 105.4(5) . . ? O22 S6 O24 113.8(4) . . ? O22 S6 O23 114.2(4) . . ? O24 S6 O23 111.6(4) . . ? O22 S6 C28 105.2(4) . . ? O24 S6 C28 105.2(4) . . ? O23 S6 C28 105.7(4) . . ? O22 S6 Ba2 149.5(3) . 4_556 ? O24 S6 Ba2 51.1(3) . 4_556 ? O23 S6 Ba2 62.7(3) . 4_556 ? C28 S6 Ba2 104.6(3) . 4_556 ? N1 O1 Eu1 121.7(5) . . ? N2 O2 Eu1 120.3(5) . . ? N3 O3 Eu1 118.4(5) . . ? N4 O4 Eu1 123.1(5) . . ? N5 O5 Eu1 122.6(5) . . ? N6 O6 Eu1 120.4(5) . . ? O1 N1 C5 117.1(8) . . ? O1 N1 C1 121.2(8) . . ? C5 N1 C1 121.8(8) . . ? O2 N2 C10 120.6(8) . . ? O2 N2 C6 118.5(8) . . ? C10 N2 C6 120.9(8) . . ? O3 N3 C15 118.7(7) . . ? O3 N3 C11 120.9(7) . . ? C15 N3 C11 120.4(7) . . ? O4 N4 C20 119.8(7) . . ? O4 N4 C16 118.8(7) . . ? C20 N4 C16 121.2(8) . . ? O5 N5 C21 118.2(7) . . ? O5 N5 C25 119.9(7) . . ? C21 N5 C25 121.7(8) . . ? O6 N6 C26 120.4(7) . . ? O6 N6 C30 117.9(7) . . ? C26 N6 C30 121.6(7) . . ? S1 O7 Ba1 115.6(5) . 4_566 ? S1 O8 Ba1 97.2(4) . . ? S1 O9 Ba1 102.0(4) . . ? S2 O11 Ba1 146.9(5) . 3_454 ? S2 O12 Ba1 148.7(5) . 2_444 ? S3 O14 Ba2 132.1(4) . 2 ? S3 O15 Ba2 126.6(4) . 3 ? S4 O16 Ba2 154.6(4) . . ? S4 O17 Ba2 143.9(4) . 4_556 ? S5 O19 Ba1 137.8(5) . 3_454 ? S5 O21 Ba1 165.5(6) . 2_444 ? S6 O23 Ba2 141.9(4) . 1_556 ? S6 O23 Ba2 92.9(3) . 4_556 ? Ba2 O23 Ba2 121.8(2) 1_556 4_556 ? S6 O24 Ba2 105.5(3) . 4_556 ? N1 C1 C2 120.6(9) . . ? N1 C1 C6 115.8(8) . . ? C2 C1 C6 123.6(9) . . ? C1 C2 C3 118.8(9) . . ? C4 C3 C2 120.9(8) . . ? C4 C3 S1 119.3(7) . . ? C2 C3 S1 119.6(7) . . ? C3 C4 C5 119.0(9) . . ? N1 C5 C4 118.9(9) . . ? C7 C6 N2 117.6(9) . . ? C7 C6 C1 124.1(8) . . ? N2 C6 C1 118.3(8) . . ? C6 C7 C8 121.3(9) . . ? C9 C8 C7 119.3(9) . . ? C9 C8 S2 121.4(7) . . ? C7 C8 S2 119.3(7) . . ? C8 C9 C10 119.4(9) . . ? N2 C10 C9 121.4(9) . . ? N3 C11 C12 120.4(8) . . ? N3 C11 C16 116.8(7) . . ? C12 C11 C16 122.4(8) . . ? C11 C12 C13 119.5(9) . . ? C12 C13 C14 119.9(9) . . ? C12 C13 S3 119.5(8) . . ? C14 C13 S3 120.7(7) . . ? C15 C14 C13 119.1(9) . . ? N3 C15 C14 120.6(9) . . ? N4 C16 C17 119.6(8) . . ? N4 C16 C11 119.7(8) . . ? C17 C16 C11 120.6(8) . . ? C18 C17 C16 120.5(8) . . ? C17 C18 C19 118.8(8) . . ? C17 C18 S4 118.6(7) . . ? C19 C18 S4 122.6(7) . . ? C20 C19 C18 119.3(8) . . ? N4 C20 C19 120.5(8) . . ? N5 C21 C22 119.6(8) . . ? N5 C21 C26 118.3(8) . . ? C22 C21 C26 121.8(8) . . ? C21 C22 C23 119.9(9) . . ? C24 C23 C22 119.4(9) . . ? C24 C23 S5 122.6(7) . . ? C22 C23 S5 118.0(8) . . ? C23 C24 C25 119.9(9) . . ? N5 C25 C24 119.5(9) . . ? N6 C26 C27 119.3(8) . . ? N6 C26 C21 121.3(8) . . ? C27 C26 C21 119.3(8) . . ? C28 C27 C26 119.7(8) . . ? C27 C28 C29 119.6(8) . . ? C27 C28 S6 117.6(7) . . ? C29 C28 S6 122.6(7) . . ? C30 C29 C28 119.5(8) . . ? N6 C30 C29 120.1(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Eu1 O1 N1 -177.8(7) . . . . ? O6 Eu1 O1 N1 119.2(6) . . . . ? O4 Eu1 O1 N1 -101.1(6) . . . . ? O3 Eu1 O1 N1 -148.8(6) . . . . ? O2 Eu1 O1 N1 52.8(6) . . . . ? O1W Eu1 O1 N1 21.1(8) . . . . ? O2W Eu1 O1 N1 -27.6(6) . . . . ? O5 Eu1 O2 N2 -0.5(7) . . . . ? O1 Eu1 O2 N2 53.1(6) . . . . ? O6 Eu1 O2 N2 -61.3(6) . . . . ? O4 Eu1 O2 N2 98.9(6) . . . . ? O3 Eu1 O2 N2 -104.4(6) . . . . ? O1W Eu1 O2 N2 -146.4(6) . . . . ? O2W Eu1 O2 N2 137.6(6) . . . . ? O5 Eu1 O3 N3 135.7(6) . . . . ? O1 Eu1 O3 N3 108.0(6) . . . . ? O6 Eu1 O3 N3 -150.1(6) . . . . ? O4 Eu1 O3 N3 57.5(6) . . . . ? O2 Eu1 O3 N3 -107.8(6) . . . . ? O1W Eu1 O3 N3 -65.6(6) . . . . ? O2W Eu1 O3 N3 -1.9(6) . . . . ? O5 Eu1 O4 N4 -35.6(6) . . . . ? O1 Eu1 O4 N4 -106.1(6) . . . . ? O6 Eu1 O4 N4 0.9(8) . . . . ? O3 Eu1 O4 N4 45.3(6) . . . . ? O2 Eu1 O4 N4 -148.9(5) . . . . ? O1W Eu1 O4 N4 109.4(6) . . . . ? O2W Eu1 O4 N4 171.2(6) . . . . ? O1 Eu1 O5 N5 -59.5(6) . . . . ? O6 Eu1 O5 N5 56.7(6) . . . . ? O4 Eu1 O5 N5 -147.1(6) . . . . ? O3 Eu1 O5 N5 138.3(6) . . . . ? O2 Eu1 O5 N5 -5.5(6) . . . . ? O1W Eu1 O5 N5 99.7(7) . . . . ? O2W Eu1 O5 N5 -107.0(6) . . . . ? O5 Eu1 O6 N6 47.1(5) . . . . ? O1 Eu1 O6 N6 108.3(6) . . . . ? O4 Eu1 O6 N6 10.1(7) . . . . ? O3 Eu1 O6 N6 -32.8(5) . . . . ? O2 Eu1 O6 N6 171.6(6) . . . . ? O1W Eu1 O6 N6 -110.0(6) . . . . ? O2W Eu1 O6 N6 -152.9(5) . . . . ? Eu1 O1 N1 C5 91.0(8) . . . . ? Eu1 O1 N1 C1 -90.3(9) . . . . ? Eu1 O2 N2 C10 88.3(9) . . . . ? Eu1 O2 N2 C6 -90.4(8) . . . . ? Eu1 O3 N3 C15 95.7(8) . . . . ? Eu1 O3 N3 C11 -85.7(8) . . . . ? Eu1 O4 N4 C20 96.1(8) . . . . ? Eu1 O4 N4 C16 -87.5(8) . . . . ? Eu1 O5 N5 C21 -87.9(8) . . . . ? Eu1 O5 N5 C25 97.7(8) . . . . ? Eu1 O6 N6 C26 -87.6(8) . . . . ? Eu1 O6 N6 C30 95.2(8) . . . . ? O8 S1 O7 Ba1 123.4(5) . . . 4_566 ? O9 S1 O7 Ba1 -5.7(6) . . . 4_566 ? C3 S1 O7 Ba1 -121.8(5) . . . 4_566 ? O7 S1 O8 Ba1 -125.6(4) . . . . ? O9 S1 O8 Ba1 3.6(5) . . . . ? C3 S1 O8 Ba1 118.7(4) . . . . ? Ba1 S1 O8 Ba1 -77.0(4) 4_566 . . . ? O21 Ba1 O8 S1 33.8(4) 2_454 . . . ? O11 Ba1 O8 S1 -124.8(4) 3_454 . . . ? O19 Ba1 O8 S1 92.5(7) 3_454 . . . ? O12 Ba1 O8 S1 97.3(4) 2_454 . . . ? O5W Ba1 O8 S1 -48.0(7) 2_454 . . . ? O7 Ba1 O8 S1 177.9(5) 4_565 . . . ? O9 Ba1 O8 S1 -2.2(3) . . . . ? O4W Ba1 O8 S1 -29.2(5) 2_454 . . . ? O3W Ba1 O8 S1 -99.9(5) . . . . ? S1 Ba1 O8 S1 166.7(4) 4_565 . . . ? O7 S1 O9 Ba1 125.9(4) . . . . ? O8 S1 O9 Ba1 -3.8(5) . . . . ? C3 S1 O9 Ba1 -118.0(4) . . . . ? Ba1 S1 O9 Ba1 121.6(3) 4_566 . . . ? O21 Ba1 O9 S1 -138.1(5) 2_454 . . . ? O11 Ba1 O9 S1 103.8(5) 3_454 . . . ? O19 Ba1 O9 S1 -151.5(4) 3_454 . . . ? O12 Ba1 O9 S1 -66.4(4) 2_454 . . . ? O5W Ba1 O9 S1 136.8(8) 2_454 . . . ? O7 Ba1 O9 S1 2.3(5) 4_565 . . . ? O4W Ba1 O9 S1 157.2(6) 2_454 . . . ? O8 Ba1 O9 S1 2.2(3) . . . . ? O3W Ba1 O9 S1 68.6(5) . . . . ? S1 Ba1 O9 S1 -11.4(5) 4_565 . . . ? O12 S2 O11 Ba1 66.4(10) . . . 3_454 ? O10 S2 O11 Ba1 -65.2(10) . . . 3_454 ? C8 S2 O11 Ba1 -179.4(8) . . . 3_454 ? O11 S2 O12 Ba1 8.0(10) . . . 2_444 ? O10 S2 O12 Ba1 139.6(7) . . . 2_444 ? C8 S2 O12 Ba1 -106.5(8) . . . 2_444 ? O15 S3 O14 Ba2 -94.0(6) . . . 2 ? O13 S3 O14 Ba2 38.3(7) . . . 2 ? C13 S3 O14 Ba2 151.0(5) . . . 2 ? O13 S3 O15 Ba2 -142.2(4) . . . 3 ? O14 S3 O15 Ba2 -10.5(6) . . . 3 ? C13 S3 O15 Ba2 104.9(5) . . . 3 ? O17 S4 O16 Ba2 14.0(11) . . . . ? O18 S4 O16 Ba2 144.8(9) . . . . ? C18 S4 O16 Ba2 -101.2(10) . . . . ? O6W Ba2 O16 S4 34.3(11) . . . . ? O15 Ba2 O16 S4 155.6(10) 3 . . . ? O17 Ba2 O16 S4 -98.3(10) 4 . . . ? O7W Ba2 O16 S4 -114.4(10) . . . . ? O14 Ba2 O16 S4 -29.9(10) 2_545 . . . ? O24 Ba2 O16 S4 79.9(10) 4 . . . ? O23 Ba2 O16 S4 146.1(9) 1_554 . . . ? O23 Ba2 O16 S4 31.6(9) 4 . . . ? S6 Ba2 O16 S4 56.0(9) 4 . . . ? O16 S4 O17 Ba2 -47.2(8) . . . 4_556 ? O18 S4 O17 Ba2 -177.9(6) . . . 4_556 ? C18 S4 O17 Ba2 68.7(7) . . . 4_556 ? O20 S5 O19 Ba1 129.2(6) . . . 3_454 ? O21 S5 O19 Ba1 -2.2(8) . . . 3_454 ? C23 S5 O19 Ba1 -115.5(6) . . . 3_454 ? O20 S5 O21 Ba1 -24(2) . . . 2_444 ? O19 S5 O21 Ba1 107(2) . . . 2_444 ? C23 S5 O21 Ba1 -138.7(19) . . . 2_444 ? O22 S6 O23 Ba2 -11.0(8) . . . 1_556 ? O24 S6 O23 Ba2 -142.0(5) . . . 1_556 ? C28 S6 O23 Ba2 104.1(6) . . . 1_556 ? Ba2 S6 O23 Ba2 -157.3(7) 4_556 . . 1_556 ? O22 S6 O23 Ba2 146.3(3) . . . 4_556 ? O24 S6 O23 Ba2 15.3(4) . . . 4_556 ? C28 S6 O23 Ba2 -98.6(3) . . . 4_556 ? O22 S6 O24 Ba2 -148.7(3) . . . 4_556 ? O23 S6 O24 Ba2 -17.5(4) . . . 4_556 ? C28 S6 O24 Ba2 96.7(4) . . . 4_556 ? O1 N1 C1 C2 -179.3(8) . . . . ? C5 N1 C1 C2 -0.7(14) . . . . ? O1 N1 C1 C6 -1.1(12) . . . . ? C5 N1 C1 C6 177.5(8) . . . . ? N1 C1 C2 C3 -0.7(14) . . . . ? C6 C1 C2 C3 -178.7(8) . . . . ? C1 C2 C3 C4 0.9(14) . . . . ? C1 C2 C3 S1 -174.0(7) . . . . ? O7 S1 C3 C4 -81.2(9) . . . . ? O8 S1 C3 C4 39.3(9) . . . . ? O9 S1 C3 C4 158.6(8) . . . . ? Ba1 S1 C3 C4 -126.2(7) 4_566 . . . ? O7 S1 C3 C2 93.8(9) . . . . ? O8 S1 C3 C2 -145.7(8) . . . . ? O9 S1 C3 C2 -26.4(9) . . . . ? Ba1 S1 C3 C2 48.8(9) 4_566 . . . ? C2 C3 C4 C5 0.1(15) . . . . ? S1 C3 C4 C5 175.0(8) . . . . ? O1 N1 C5 C4 -179.6(8) . . . . ? C1 N1 C5 C4 1.7(14) . . . . ? C3 C4 C5 N1 -1.4(15) . . . . ? O2 N2 C6 C7 -178.4(8) . . . . ? C10 N2 C6 C7 3.0(13) . . . . ? O2 N2 C6 C1 -0.4(12) . . . . ? C10 N2 C6 C1 -179.0(8) . . . . ? N1 C1 C6 C7 -118.7(10) . . . . ? C2 C1 C6 C7 59.4(14) . . . . ? N1 C1 C6 N2 63.4(11) . . . . ? C2 C1 C6 N2 -118.5(10) . . . . ? N2 C6 C7 C8 -2.9(14) . . . . ? C1 C6 C7 C8 179.2(9) . . . . ? C6 C7 C8 C9 2.1(15) . . . . ? C6 C7 C8 S2 -178.0(8) . . . . ? O12 S2 C8 C9 -3.4(9) . . . . ? O11 S2 C8 C9 -124.4(8) . . . . ? O10 S2 C8 C9 115.9(8) . . . . ? O12 S2 C8 C7 176.7(8) . . . . ? O11 S2 C8 C7 55.8(9) . . . . ? O10 S2 C8 C7 -64.0(9) . . . . ? C7 C8 C9 C10 -1.3(14) . . . . ? S2 C8 C9 C10 178.8(8) . . . . ? O2 N2 C10 C9 179.2(9) . . . . ? C6 N2 C10 C9 -2.2(14) . . . . ? C8 C9 C10 N2 1.4(15) . . . . ? O3 N3 C11 C12 179.9(8) . . . . ? C15 N3 C11 C12 -1.5(13) . . . . ? O3 N3 C11 C16 -7.4(12) . . . . ? C15 N3 C11 C16 171.1(8) . . . . ? N3 C11 C12 C13 2.5(13) . . . . ? C16 C11 C12 C13 -169.8(8) . . . . ? C11 C12 C13 C14 -1.5(13) . . . . ? C11 C12 C13 S3 177.4(7) . . . . ? O15 S3 C13 C12 14.4(9) . . . . ? O13 S3 C13 C12 -105.9(8) . . . . ? O14 S3 C13 C12 135.0(8) . . . . ? O15 S3 C13 C14 -166.7(8) . . . . ? O13 S3 C13 C14 73.0(9) . . . . ? O14 S3 C13 C14 -46.1(9) . . . . ? C12 C13 C14 C15 -0.3(14) . . . . ? S3 C13 C14 C15 -179.2(8) . . . . ? O3 N3 C15 C14 178.2(8) . . . . ? C11 N3 C15 C14 -0.4(14) . . . . ? C13 C14 C15 N3 1.3(15) . . . . ? O4 N4 C16 C17 -173.9(8) . . . . ? C20 N4 C16 C17 2.5(12) . . . . ? O4 N4 C16 C11 4.0(11) . . . . ? C20 N4 C16 C11 -179.6(8) . . . . ? N3 C11 C16 N4 65.5(11) . . . . ? C12 C11 C16 N4 -121.9(9) . . . . ? N3 C11 C16 C17 -116.5(9) . . . . ? C12 C11 C16 C17 56.0(12) . . . . ? N4 C16 C17 C18 -2.0(13) . . . . ? C11 C16 C17 C18 -179.9(8) . . . . ? C16 C17 C18 C19 0.6(13) . . . . ? C16 C17 C18 S4 -176.0(7) . . . . ? O17 S4 C18 C17 53.4(8) . . . . ? O16 S4 C18 C17 175.1(7) . . . . ? O18 S4 C18 C17 -65.7(8) . . . . ? O17 S4 C18 C19 -123.1(8) . . . . ? O16 S4 C18 C19 -1.4(9) . . . . ? O18 S4 C18 C19 117.9(8) . . . . ? C17 C18 C19 C20 0.3(13) . . . . ? S4 C18 C19 C20 176.8(7) . . . . ? O4 N4 C20 C19 174.8(8) . . . . ? C16 N4 C20 C19 -1.5(12) . . . . ? C18 C19 C20 N4 0.1(13) . . . . ? O5 N5 C21 C22 -176.6(8) . . . . ? C25 N5 C21 C22 -2.3(13) . . . . ? O5 N5 C21 C26 -3.3(12) . . . . ? C25 N5 C21 C26 171.0(8) . . . . ? N5 C21 C22 C23 3.3(14) . . . . ? C26 C21 C22 C23 -169.8(9) . . . . ? C21 C22 C23 C24 -2.5(14) . . . . ? C21 C22 C23 S5 175.3(7) . . . . ? O20 S5 C23 C24 111.2(9) . . . . ? O21 S5 C23 C24 -128.9(9) . . . . ? O19 S5 C23 C24 -9.8(9) . . . . ? O20 S5 C23 C22 -66.6(8) . . . . ? O21 S5 C23 C22 53.4(9) . . . . ? O19 S5 C23 C22 172.5(7) . . . . ? C22 C23 C24 C25 0.7(14) . . . . ? S5 C23 C24 C25 -177.0(7) . . . . ? O5 N5 C25 C24 174.7(8) . . . . ? C21 N5 C25 C24 0.5(13) . . . . ? C23 C24 C25 N5 0.3(14) . . . . ? O6 N6 C26 C27 -179.0(8) . . . . ? C30 N6 C26 C27 -1.9(13) . . . . ? O6 N6 C26 C21 4.6(12) . . . . ? C30 N6 C26 C21 -178.3(8) . . . . ? N5 C21 C26 N6 61.5(12) . . . . ? C22 C21 C26 N6 -125.4(10) . . . . ? N5 C21 C26 C27 -114.9(10) . . . . ? C22 C21 C26 C27 58.2(12) . . . . ? N6 C26 C27 C28 -0.9(13) . . . . ? C21 C26 C27 C28 175.6(8) . . . . ? C26 C27 C28 C29 1.7(13) . . . . ? C26 C27 C28 S6 -173.9(7) . . . . ? O22 S6 C28 C27 -100.0(7) . . . . ? O24 S6 C28 C27 20.6(8) . . . . ? O23 S6 C28 C27 138.8(7) . . . . ? Ba2 S6 C28 C27 73.6(7) 4_556 . . . ? O22 S6 C28 C29 84.6(8) . . . . ? O24 S6 C28 C29 -154.9(8) . . . . ? O23 S6 C28 C29 -36.6(9) . . . . ? Ba2 S6 C28 C29 -101.9(7) 4_556 . . . ? C27 C28 C29 C30 0.2(14) . . . . ? S6 C28 C29 C30 175.6(7) . . . . ? O6 N6 C30 C29 -179.0(8) . . . . ? C26 N6 C30 C29 3.8(14) . . . . ? C28 C29 C30 N6 -2.9(14) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.465 _refine_diff_density_min -0.982 _refine_diff_density_rms 0.242