data_import _publ_requested_journal 'chem m' _publ_contact_author_name G.K.H.Shimizu _publ_contact_author_address ;University of Calgary 2500 University Drive Calgary Alberta T2N 1N4 ; _publ_contact_author_email gshimizu@ucalgary.ca loop_ _publ_author_name _publ_author_address 'Chandler, B.D' ;University of Calgary 2500 University Drive Calgary Alberta T2N 1N4 ; 'Cramb, D.T' ;University of Calgary 2500 University Drive Calgary Alberta T2N 1N4 ; _audit_creation_method SHELXL-97 _chemical_name_systematic ;catena-(tris(m5-4,4'-Disulfo-2,2'-bipyridine N,N'-dioxide)-hexa-aqua-di- barium-samarium chloride clathrate hydrate) ; _chemical_name_common ;catena-(tris(m5-4,4'-Disulfo-2,2'-bipyridine N,N'-dioxide)-hexa-aqua-di- barium-samarium chloride clathrate hydrate) ; _chemical_melting_point ? _chemical_formula_moiety '(C30 H18 Ba2 Sm1 N6 O24 S6 1+)n,n(Cl1 1-),13.14n(H2 O1)' _chemical_formula_sum 'C30 H18 Ba2 Cl N6 O37.14 S6 Sm' _chemical_formula_weight 1709.64 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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_int_tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' 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 24.579(5) _cell_length_b 23.016(5) _cell_length_c 10.511(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 98.643(5) _cell_angle_gamma 90.000(5) _cell_volume 5879(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 14379 _cell_measurement_theta_min 1.77 _cell_measurement_theta_max 28.09 _exptl_crystal_description Block _exptl_crystal_colour White _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.932 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3296.5 _exptl_absorpt_coefficient_mu 2.672 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.5548 _exptl_absorpt_correction_T_max 0.7950 _exptl_absorpt_process_details ? _exptl_special_details ; catena-(tris(m5-4,4'-Disulfo-2,2'-bipyridine N,N'-dioxide)-hexa-aqua-di- barium-dysprosium chloride clathrate hydrate) ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14268 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0519 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 28.09 _reflns_number_total 14268 _reflns_number_gt 10588 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack ' _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^)+(0.0703P)^2^+28.8577P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14268 _refine_ls_number_parameters 730 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1354 _refine_ls_wR_factor_gt 0.1182 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2062(3) 1.0921(3) -0.1573(6) 0.0277(13) Uani 1 1 d . . . H1 H 0.2443 1.0896 -0.1626 0.033 Uiso 1 1 calc R . . C2 C 0.1757(3) 1.1396(3) -0.2101(6) 0.0285(14) Uani 1 1 d . . . H2 H 0.1926 1.1696 -0.2521 0.034 Uiso 1 1 calc R . . C3 C 0.1205(2) 1.1423(3) -0.2004(5) 0.0219(12) Uani 1 1 d . . . C4 C 0.0961(2) 1.0980(3) -0.1424(5) 0.0229(12) Uani 1 1 d . . . H4 H 0.0577 1.0992 -0.1387 0.027 Uiso 1 1 calc R . . C5 C 0.1270(2) 1.0519(2) -0.0899(5) 0.0199(11) Uani 1 1 d . . . C6 C 0.1037(2) 1.0017(2) -0.0288(5) 0.0204(12) Uani 1 1 d . . . C7 C 0.0637(2) 0.9662(3) -0.0930(6) 0.0228(12) Uani 1 1 d . . . H7 H 0.0494 0.9734 -0.1807 0.027 Uiso 1 1 calc R . . C8 C 0.0440(2) 0.9194(3) -0.0273(6) 0.0225(12) Uani 1 1 d . . . C9 C 0.0640(3) 0.9103(3) 0.0998(6) 0.0254(13) Uani 1 1 d . . . H9 H 0.0507 0.8787 0.1445 0.031 Uiso 1 1 calc R . . C10 C 0.1033(3) 0.9469(3) 0.1629(6) 0.0265(13) Uani 1 1 d . . . H10 H 0.1167 0.9408 0.2515 0.032 Uiso 1 1 calc R . . C11 C 0.2186(3) 0.8846(3) -0.1196(6) 0.0265(13) Uani 1 1 d . . . H11 H 0.2300 0.9150 -0.1708 0.032 Uiso 1 1 calc R . . C12 C 0.1818(3) 0.8436(3) -0.1751(5) 0.0258(13) Uani 1 1 d . . . H12 H 0.1678 0.8457 -0.2643 0.031 Uiso 1 1 calc R . . C13 C 0.1651(2) 0.7996(3) -0.1015(5) 0.0228(12) Uani 1 1 d . . . C14 C 0.1856(2) 0.7978(3) 0.0297(5) 0.0213(12) Uani 1 1 d . . . H14 H 0.1741 0.7680 0.0822 0.026 Uiso 1 1 calc R . . C15 C 0.2225(2) 0.8391(2) 0.0828(5) 0.0187(11) Uani 1 1 d . . . C16 C 0.2525(2) 0.8338(2) 0.2155(5) 0.0180(11) Uani 1 1 d . . . C17 C 0.2835(2) 0.7846(2) 0.2493(5) 0.0207(12) Uani 1 1 d . . . H17 H 0.2834 0.7534 0.1901 0.025 Uiso 1 1 calc R . . C18 C 0.3149(2) 0.7810(2) 0.3711(5) 0.0189(11) Uani 1 1 d . . . C19 C 0.3125(3) 0.8258(2) 0.4584(5) 0.0229(12) Uani 1 1 d . . . H19 H 0.3331 0.8237 0.5423 0.028 Uiso 1 1 calc R . . C20 C 0.2797(3) 0.8736(3) 0.4219(5) 0.0251(13) Uani 1 1 d . . . H20 H 0.2774 0.9041 0.4816 0.030 Uiso 1 1 calc R . . C21 C 0.3797(3) 1.0284(3) 0.4637(6) 0.0272(13) Uani 1 1 d . . . H21 H 0.3521 1.0182 0.5139 0.033 Uiso 1 1 calc R . . C22 C 0.4205(3) 1.0655(3) 0.5122(6) 0.0308(14) Uani 1 1 d . . . H22 H 0.4215 1.0808 0.5966 0.037 Uiso 1 1 calc R . . C23 C 0.4608(3) 1.0814(3) 0.4390(5) 0.0239(12) Uani 1 1 d . . . C24 C 0.4590(2) 1.0571(2) 0.3178(5) 0.0206(12) Uani 1 1 d . . . H24 H 0.4863 1.0668 0.2664 0.025 Uiso 1 1 calc R . . C25 C 0.4177(2) 1.0189(2) 0.2723(5) 0.0190(11) Uani 1 1 d . . . C26 C 0.4189(2) 0.9859(2) 0.1516(5) 0.0182(11) Uani 1 1 d . . . C27 C 0.4625(2) 0.9519(2) 0.1356(5) 0.0189(11) Uani 1 1 d . . . H27 H 0.4932 0.9495 0.2021 0.023 Uiso 1 1 calc R . . C28 C 0.4625(2) 0.9205(2) 0.0224(5) 0.0200(11) Uani 1 1 d . . . C29 C 0.4180(3) 0.9254(3) -0.0737(6) 0.0234(12) Uani 1 1 d . . . H29 H 0.4172 0.9044 -0.1517 0.028 Uiso 1 1 calc R . . C30 C 0.3744(2) 0.9611(3) -0.0560(5) 0.0211(12) Uani 1 1 d . . . H30 H 0.3435 0.9642 -0.1219 0.025 Uiso 1 1 calc R . . N1 N 0.1812(2) 1.0499(2) -0.0986(4) 0.0217(10) Uani 1 1 d . . . N2 N 0.1230(2) 0.9915(2) 0.0995(4) 0.0198(10) Uani 1 1 d . . . N3 N 0.2384(2) 0.8819(2) 0.0068(4) 0.0201(10) Uani 1 1 d . . . N4 N 0.2509(2) 0.8771(2) 0.3018(5) 0.0215(10) Uani 1 1 d . . . N5 N 0.3782(2) 1.0060(2) 0.3455(4) 0.0201(10) Uani 1 1 d . . . N6 N 0.3755(2) 0.9914(2) 0.0539(4) 0.0187(10) Uani 1 1 d . . . O1 O 0.21109(18) 1.00550(18) -0.0501(4) 0.0248(9) Uani 1 1 d . . . O2 O 0.16066(16) 1.02665(18) 0.1613(4) 0.0231(9) Uani 1 1 d . . . O3 O 0.27690(16) 0.91891(17) 0.0578(4) 0.0210(8) Uani 1 1 d . . . O4 O 0.22063(17) 0.92424(17) 0.2696(4) 0.0218(8) Uani 1 1 d . . . O5 O 0.33883(17) 0.96823(17) 0.3011(4) 0.0228(9) Uani 1 1 d . . . O6 O 0.33567(16) 1.02857(17) 0.0670(4) 0.0225(9) Uani 1 1 d . . . O7 O 0.1035(2) 1.2231(2) -0.3739(4) 0.0347(11) Uani 1 1 d . . . O8 O 0.0929(2) 1.2480(2) -0.1552(5) 0.0440(13) Uani 1 1 d . . . O9 O 0.0253(2) 1.1878(2) -0.2835(5) 0.0470(14) Uani 1 1 d . . . O10 O -0.05504(19) 0.9090(2) -0.1471(5) 0.0343(11) Uani 1 1 d . . . O11 O -0.0147(2) 0.82693(19) -0.0223(4) 0.0324(10) Uani 1 1 d . . . O12 O 0.0169(2) 0.8538(2) -0.2240(4) 0.0360(11) Uani 1 1 d . . . O13 O 0.1006(2) 0.7593(2) -0.2976(4) 0.0351(11) Uani 1 1 d . . . O14 O 0.0772(2) 0.7428(3) -0.0857(5) 0.0518(16) Uani 1 1 d . . . O15 O 0.1525(2) 0.6909(2) -0.1535(5) 0.0431(12) Uani 1 1 d . . . O16 O 0.36859(18) 0.69856(18) 0.2802(4) 0.0243(9) Uani 1 1 d . . . O17 O 0.33024(17) 0.68059(18) 0.4772(4) 0.0269(9) Uani 1 1 d . . . O18 O 0.41013(17) 0.74378(18) 0.4778(4) 0.0260(9) Uani 1 1 d . . . O19 O 0.5057(2) 0.8434(2) -0.1097(4) 0.0341(11) Uani 1 1 d . . . O20 O 0.52208(19) 0.83547(19) 0.1233(4) 0.0296(10) Uani 1 1 d . . . O21 O 0.56659(18) 0.91113(19) 0.0182(4) 0.0288(10) Uani 1 1 d . . . O22 O 0.5508(2) 1.0921(2) 0.5925(4) 0.0381(12) Uani 1 1 d . . . O23 O 0.5419(2) 1.1440(2) 0.3912(4) 0.0343(11) Uani 1 1 d . . . O24 O 0.4915(2) 1.1759(2) 0.5594(5) 0.0425(13) Uani 1 1 d . . . O101 O 0.2535(2) 1.0495(2) 0.3771(4) 0.0379(11) Uani 1 1 d . . . O102 O 0.25399(19) 1.10896(19) 0.1295(5) 0.0333(10) Uani 1 1 d . . . O103 O 0.39612(19) 0.83908(19) 0.2120(4) 0.0293(10) Uani 1 1 d . . . S1 S 0.08249(7) 1.20577(7) -0.25801(14) 0.0264(3) Uani 1 1 d . . . S2 S -0.00664(6) 0.87245(7) -0.11330(15) 0.0248(3) Uani 1 1 d . . . S3 S 0.11974(6) 0.74258(7) -0.16548(14) 0.0258(3) Uani 1 1 d . . . S4 S 0.35943(6) 0.72062(6) 0.40530(13) 0.0184(3) Uani 1 1 d . . . S5 S 0.51911(6) 0.87309(6) 0.01254(13) 0.0202(3) Uani 1 1 d . . . S6 S 0.51625(7) 1.12818(7) 0.50013(14) 0.0245(3) Uani 1 1 d . . . Cl1 Cl 0.26575(9) 0.98854(9) 0.64587(17) 0.0454(5) Uani 1 1 d . . . Ba1 Ba -0.001676(16) 1.211797(17) -0.55729(3) 0.02698(10) Uani 1 1 d . . . Ba2 Ba 0.469600(15) 0.749188(15) 0.23436(3) 0.02223(9) Uani 1 1 d . . . Sm1 Sm 0.257119(12) 1.004526(12) 0.16764(3) 0.01898(8) Uani 1 1 d . . . O104 O 0.5818(3) 0.7267(4) 0.2352(10) 0.110(4) Uani 1 1 d . . . O105 O 0.0762(4) 1.1111(4) -0.5581(9) 0.114(3) Uani 1 1 d . A . O106 O -0.0776(6) 1.1210(5) -0.4970(10) 0.078(5) Uani 0.78(3) 1 d P A 1 O107 O -0.0432(14) 1.1009(13) -0.516(3) 0.050(11) Uani 0.22(3) 1 d P A 2 O201 O 0.1557(2) 0.1625(3) 0.1469(5) 0.0516(14) Uiso 1 1 d . . . O202 O 0.3476(3) 0.1591(3) 0.0768(6) 0.0639(17) Uiso 1 1 d . . . O203 O 0.6514(3) 0.9128(3) 0.2468(7) 0.079(2) Uiso 1 1 d . . . O205 O 0.1870(5) 0.1513(6) 0.4264(12) 0.149(3) Uiso 1 1 d . . . O206 O 0.1337(5) 0.9778(6) 0.6223(12) 0.149(3) Uiso 1 1 d . . . O207 O 0.6275(12) 0.7301(12) 0.016(3) 0.149(3) Uiso 0.48(2) 1 d P . . O208 O 0.0146(7) 1.0326(8) -0.3968(16) 0.149(3) Uiso 0.73(2) 1 d P . . O209 O 0.1579(9) 0.6005(9) 0.023(2) 0.149(3) Uiso 0.61(2) 1 d P . . O210 O 0.7054(16) 0.6803(17) 0.896(4) 0.149(3) Uiso 0.32(2) 1 d P . . 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 C1 0.025(3) 0.029(3) 0.031(3) 0.008(3) 0.009(3) 0.005(3) C2 0.031(4) 0.024(3) 0.031(3) 0.010(3) 0.008(3) 0.002(3) C3 0.025(3) 0.019(3) 0.021(3) 0.000(2) 0.002(2) 0.003(2) C4 0.019(3) 0.027(3) 0.021(3) 0.001(2) -0.002(2) 0.003(2) C5 0.021(3) 0.018(3) 0.020(3) -0.001(2) 0.001(2) -0.002(2) C6 0.024(3) 0.018(3) 0.019(3) 0.003(2) 0.004(2) 0.000(2) C7 0.017(3) 0.026(3) 0.024(3) 0.001(2) -0.001(2) 0.000(2) C8 0.021(3) 0.020(3) 0.026(3) -0.001(2) 0.001(2) 0.000(2) C9 0.023(3) 0.025(3) 0.028(3) 0.008(2) 0.002(2) -0.003(2) C10 0.029(3) 0.028(3) 0.022(3) 0.007(2) -0.002(2) -0.001(3) C11 0.031(3) 0.027(3) 0.022(3) 0.006(2) 0.003(2) 0.004(3) C12 0.027(3) 0.033(3) 0.016(3) -0.002(2) 0.002(2) 0.002(3) C13 0.018(3) 0.028(3) 0.021(3) -0.001(2) -0.003(2) 0.003(2) C14 0.023(3) 0.023(3) 0.017(3) 0.000(2) 0.001(2) 0.000(2) C15 0.026(3) 0.017(3) 0.013(2) 0.000(2) 0.001(2) 0.001(2) C16 0.018(3) 0.019(3) 0.017(3) 0.000(2) 0.001(2) -0.002(2) C17 0.024(3) 0.018(3) 0.019(3) 0.000(2) -0.001(2) -0.003(2) C18 0.018(3) 0.020(3) 0.017(3) 0.004(2) -0.001(2) -0.002(2) C19 0.026(3) 0.020(3) 0.021(3) 0.006(2) -0.004(2) 0.000(2) C20 0.031(3) 0.025(3) 0.017(3) -0.002(2) -0.001(2) -0.002(3) C21 0.026(3) 0.033(3) 0.023(3) -0.002(3) 0.005(2) -0.005(3) C22 0.031(4) 0.040(4) 0.022(3) -0.007(3) 0.005(3) -0.004(3) C23 0.025(3) 0.026(3) 0.019(3) -0.001(2) -0.002(2) -0.002(2) C24 0.024(3) 0.019(3) 0.020(3) 0.001(2) 0.006(2) -0.001(2) C25 0.022(3) 0.015(3) 0.019(3) 0.000(2) 0.003(2) 0.001(2) C26 0.019(3) 0.018(3) 0.017(3) -0.002(2) -0.001(2) -0.005(2) C27 0.019(3) 0.018(3) 0.019(3) 0.001(2) 0.000(2) -0.002(2) C28 0.020(3) 0.019(3) 0.022(3) 0.003(2) 0.005(2) -0.003(2) C29 0.026(3) 0.024(3) 0.020(3) -0.002(2) 0.002(2) -0.006(2) C30 0.022(3) 0.024(3) 0.016(3) 0.002(2) -0.001(2) -0.004(2) N1 0.025(3) 0.020(2) 0.020(2) 0.0041(19) 0.004(2) 0.002(2) N2 0.019(2) 0.020(2) 0.019(2) 0.0009(19) -0.0007(19) 0.0010(19) N3 0.020(3) 0.018(2) 0.021(2) 0.0006(19) 0.0022(19) 0.0017(19) N4 0.024(3) 0.018(2) 0.021(2) 0.0000(19) -0.0001(19) 0.002(2) N5 0.021(3) 0.023(3) 0.015(2) 0.0009(18) -0.0012(18) -0.001(2) N6 0.020(2) 0.014(2) 0.023(2) 0.0030(18) 0.0042(19) 0.0006(18) O1 0.025(2) 0.025(2) 0.024(2) 0.0028(17) 0.0017(17) 0.0099(18) O2 0.017(2) 0.026(2) 0.024(2) -0.0026(17) -0.0027(16) -0.0009(17) O3 0.022(2) 0.017(2) 0.024(2) -0.0033(16) 0.0026(16) -0.0031(16) O4 0.025(2) 0.016(2) 0.023(2) 0.0027(16) -0.0001(17) 0.0047(17) O5 0.022(2) 0.020(2) 0.025(2) 0.0004(16) -0.0012(16) -0.0066(17) O6 0.019(2) 0.020(2) 0.028(2) 0.0031(17) 0.0019(17) 0.0029(16) O7 0.042(3) 0.032(3) 0.030(2) 0.010(2) 0.006(2) 0.006(2) O8 0.065(4) 0.031(3) 0.036(3) -0.007(2) 0.008(2) 0.015(2) O9 0.028(3) 0.051(3) 0.060(3) 0.028(3) -0.001(2) 0.005(2) O10 0.024(2) 0.034(3) 0.041(3) -0.003(2) -0.004(2) 0.004(2) O11 0.036(3) 0.024(2) 0.037(3) 0.0002(19) 0.005(2) -0.006(2) O12 0.041(3) 0.036(3) 0.033(2) -0.015(2) 0.013(2) -0.008(2) O13 0.038(3) 0.045(3) 0.020(2) -0.0065(19) -0.0063(19) 0.003(2) O14 0.028(3) 0.098(5) 0.032(3) -0.019(3) 0.012(2) -0.029(3) O15 0.048(3) 0.027(3) 0.049(3) -0.003(2) -0.009(2) 0.002(2) O16 0.033(2) 0.020(2) 0.019(2) -0.0022(16) 0.0017(17) 0.0036(18) O17 0.023(2) 0.026(2) 0.031(2) 0.0129(18) 0.0008(18) -0.0042(18) O18 0.022(2) 0.026(2) 0.028(2) 0.0019(17) -0.0058(17) -0.0009(18) O19 0.035(3) 0.034(3) 0.032(2) -0.015(2) 0.002(2) 0.004(2) O20 0.033(3) 0.025(2) 0.033(2) 0.0099(19) 0.0091(19) 0.0018(19) O21 0.024(2) 0.024(2) 0.040(3) 0.0010(19) 0.0082(19) -0.0062(18) O22 0.039(3) 0.036(3) 0.033(2) 0.005(2) -0.014(2) -0.007(2) O23 0.044(3) 0.036(3) 0.023(2) 0.0023(19) 0.0026(19) -0.019(2) O24 0.041(3) 0.028(3) 0.056(3) -0.018(2) -0.003(2) -0.003(2) O101 0.049(3) 0.037(3) 0.026(2) -0.007(2) -0.001(2) 0.009(2) O102 0.034(3) 0.022(2) 0.044(3) 0.003(2) 0.009(2) 0.0026(19) O103 0.034(3) 0.023(2) 0.029(2) -0.0002(18) 0.0006(19) -0.0018(19) S1 0.0298(8) 0.0251(8) 0.0236(7) 0.0060(6) 0.0013(6) 0.0065(6) S2 0.0241(8) 0.0225(7) 0.0277(7) -0.0057(6) 0.0031(6) -0.0026(6) S3 0.0207(7) 0.0363(9) 0.0197(7) -0.0057(6) 0.0008(6) -0.0034(6) S4 0.0193(7) 0.0182(7) 0.0170(6) 0.0027(5) 0.0005(5) -0.0010(5) S5 0.0223(7) 0.0179(7) 0.0213(7) -0.0002(5) 0.0055(5) -0.0015(6) S6 0.0304(8) 0.0215(7) 0.0197(7) -0.0015(5) -0.0023(6) -0.0063(6) Cl1 0.0595(13) 0.0442(10) 0.0340(9) -0.0044(8) 0.0120(8) -0.0055(9) Ba1 0.0263(2) 0.0308(2) 0.02288(18) -0.00545(15) 0.00080(14) 0.00030(15) Ba2 0.02588(19) 0.01955(18) 0.02060(17) 0.00308(13) 0.00138(13) -0.00199(14) Sm1 0.01844(15) 0.01690(15) 0.02085(15) 0.00057(11) 0.00051(11) 0.00114(11) O104 0.046(4) 0.091(6) 0.197(10) 0.088(6) 0.036(5) 0.019(4) O105 0.124(8) 0.105(7) 0.099(6) -0.031(5) -0.028(6) 0.011(6) O106 0.089(11) 0.061(6) 0.085(7) -0.007(5) 0.019(6) -0.019(7) O107 0.035(19) 0.041(17) 0.08(2) -0.003(13) 0.027(14) -0.005(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 C1 N1 1.348(8) . ? C1 C2 1.392(9) . ? C1 H1 0.9500 . ? C2 C3 1.375(9) . ? C2 H2 0.9500 . ? C3 C4 1.373(8) . ? C3 S1 1.790(6) . ? C4 C5 1.371(8) . ? C4 H4 0.9500 . ? C5 N1 1.351(8) . ? C5 C6 1.478(8) . ? C6 C7 1.376(8) . ? C6 N2 1.381(7) . ? C7 C8 1.404(8) . ? C7 H7 0.9500 . ? C8 C9 1.368(8) . ? C8 S2 1.788(6) . ? C9 C10 1.375(9) . ? C9 H9 0.9500 . ? C10 N2 1.352(8) . ? C10 H10 0.9500 . ? C11 N3 1.346(7) . ? C11 C12 1.375(9) . ? C11 H11 0.9500 . ? C12 C13 1.374(9) . ? C12 H12 0.9500 . ? C13 C14 1.396(8) . ? C13 S3 1.786(6) . ? C14 C15 1.372(8) . ? C14 H14 0.9500 . ? C15 N3 1.364(7) . ? C15 C16 1.482(7) . ? C16 N4 1.353(7) . ? C16 C17 1.381(8) . ? C17 C18 1.395(8) . ? C17 H17 0.9500 . ? C18 C19 1.387(8) . ? C18 S4 1.772(6) . ? C19 C20 1.383(8) . ? C19 H19 0.9500 . ? C20 N4 1.355(7) . ? C20 H20 0.9500 . ? C21 N5 1.341(8) . ? C21 C22 1.357(9) . ? C21 H21 0.9500 . ? C22 C23 1.391(9) . ? C22 H22 0.9500 . ? C23 C24 1.386(8) . ? C23 S6 1.780(6) . ? C24 C25 1.373(8) . ? C24 H24 0.9500 . ? C25 N5 1.360(7) . ? C25 C26 1.483(7) . ? C26 C27 1.357(8) . ? C26 N6 1.370(7) . ? C27 C28 1.392(8) . ? C27 H27 0.9500 . ? C28 C29 1.377(8) . ? C28 S5 1.783(6) . ? C29 C30 1.384(9) . ? C29 H29 0.9500 . ? C30 N6 1.346(7) . ? C30 H30 0.9500 . ? N1 O1 1.315(6) . ? N2 O2 1.324(6) . ? N3 O3 1.324(6) . ? N4 O4 1.329(6) . ? N5 O5 1.331(6) . ? N6 O6 1.324(6) . ? O1 Sm1 2.396(4) . ? O2 Sm1 2.416(4) . ? O3 Sm1 2.371(4) . ? O4 Sm1 2.378(4) . ? O5 Sm1 2.419(4) . ? O6 Sm1 2.401(4) . ? O7 S1 1.449(5) . ? O7 Ba1 2.995(5) . ? O8 S1 1.448(5) . ? O8 Ba1 2.836(5) 4_586 ? O9 S1 1.452(5) . ? O9 Ba1 2.907(5) . ? O10 S2 1.457(5) . ? O11 S2 1.452(5) . ? O11 Ba1 2.790(5) 2_544 ? O12 S2 1.441(5) . ? O12 Ba1 2.729(4) 3_574 ? O13 S3 1.450(5) . ? O13 Ba1 2.751(5) 3_574 ? O14 S3 1.435(5) . ? O14 Ba1 2.656(5) 2_544 ? O15 S3 1.431(5) . ? O16 S4 1.458(4) . ? O16 Ba2 2.848(4) . ? O17 S4 1.448(4) . ? O18 S4 1.460(4) . ? O18 Ba2 2.872(4) 4_576 ? O18 Ba2 3.135(5) . ? O19 S5 1.449(4) . ? O19 Ba2 2.753(4) 4_575 ? O20 S5 1.444(4) . ? O20 Ba2 2.725(4) . ? O21 S5 1.453(4) . ? O22 S6 1.452(5) . ? O23 S6 1.434(5) . ? O23 Ba2 2.752(5) 2_655 ? O24 S6 1.442(5) . ? O24 Ba2 2.822(5) 3_676 ? O101 Sm1 2.447(5) . ? O102 Sm1 2.436(4) . ? O103 Ba2 2.733(4) . ? S1 Ba1 3.498(2) . ? S1 Ba1 3.6935(18) 4_586 ? S4 Ba2 3.5293(16) . ? Ba1 O14 2.656(5) 2_554 ? Ba1 O12 2.729(4) 3_574 ? Ba1 O13 2.751(5) 3_574 ? Ba1 O11 2.790(5) 2_554 ? Ba1 O107 2.81(3) . ? Ba1 O8 2.836(5) 4_585 ? Ba1 O106 2.934(10) . ? Ba1 O105 3.005(10) . ? Ba1 S1 3.6935(18) 4_585 ? Ba2 O23 2.752(5) 2_645 ? Ba2 O19 2.753(4) 4_576 ? Ba2 O104 2.805(7) . ? Ba2 O24 2.822(5) 3_676 ? Ba2 O18 2.872(4) 4_575 ? 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 N1 C1 C2 119.6(6) . . ? N1 C1 H1 120.2 . . ? C2 C1 H1 120.2 . . ? C3 C2 C1 118.9(6) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C4 C3 C2 120.1(6) . . ? C4 C3 S1 121.0(5) . . ? C2 C3 S1 118.8(5) . . ? C5 C4 C3 120.0(6) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? N1 C5 C4 119.6(5) . . ? N1 C5 C6 116.8(5) . . ? C4 C5 C6 123.5(5) . . ? C7 C6 N2 119.5(5) . . ? C7 C6 C5 123.1(5) . . ? N2 C6 C5 117.4(5) . . ? C6 C7 C8 119.2(5) . . ? C6 C7 H7 120.4 . . ? C8 C7 H7 120.4 . . ? C9 C8 C7 119.9(5) . . ? C9 C8 S2 121.4(5) . . ? C7 C8 S2 118.7(4) . . ? C8 C9 C10 120.0(6) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? N2 C10 C9 120.3(5) . . ? N2 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? N3 C11 C12 120.3(6) . . ? N3 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C13 C12 C11 120.0(5) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C14 118.9(6) . . ? C12 C13 S3 123.5(4) . . ? C14 C13 S3 117.6(5) . . ? C15 C14 C13 120.0(5) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? N3 C15 C14 119.6(5) . . ? N3 C15 C16 117.7(5) . . ? C14 C15 C16 122.0(5) . . ? N4 C16 C17 120.2(5) . . ? N4 C16 C15 120.6(5) . . ? C17 C16 C15 119.1(5) . . ? C16 C17 C18 119.5(5) . . ? C16 C17 H17 120.3 . . ? C18 C17 H17 120.3 . . ? C19 C18 C17 119.4(5) . . ? C19 C18 S4 122.4(4) . . ? C17 C18 S4 118.2(4) . . ? C20 C19 C18 119.3(5) . . ? C20 C19 H19 120.4 . . ? C18 C19 H19 120.4 . . ? N4 C20 C19 120.5(5) . . ? N4 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? N5 C21 C22 120.6(6) . . ? N5 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C21 C22 C23 120.2(6) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C24 C23 C22 118.4(6) . . ? C24 C23 S6 119.5(5) . . ? C22 C23 S6 122.0(5) . . ? C25 C24 C23 119.9(5) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? N5 C25 C24 119.8(5) . . ? N5 C25 C26 118.6(5) . . ? C24 C25 C26 121.2(5) . . ? C27 C26 N6 120.0(5) . . ? C27 C26 C25 121.3(5) . . ? N6 C26 C25 118.7(5) . . ? C26 C27 C28 120.5(5) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C29 C28 C27 118.8(5) . . ? C29 C28 S5 123.2(5) . . ? C27 C28 S5 117.9(4) . . ? C28 C29 C30 119.7(5) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? N6 C30 C29 120.4(5) . . ? N6 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? O1 N1 C1 118.1(5) . . ? O1 N1 C5 120.1(5) . . ? C1 N1 C5 121.8(5) . . ? O2 N2 C10 119.8(5) . . ? O2 N2 C6 119.1(5) . . ? C10 N2 C6 121.0(5) . . ? O3 N3 C11 120.1(5) . . ? O3 N3 C15 118.6(4) . . ? C11 N3 C15 121.2(5) . . ? O4 N4 C16 120.2(5) . . ? O4 N4 C20 118.7(5) . . ? C16 N4 C20 121.1(5) . . ? O5 N5 C21 119.6(5) . . ? O5 N5 C25 119.2(4) . . ? C21 N5 C25 121.1(5) . . ? O6 N6 C30 120.3(5) . . ? O6 N6 C26 119.1(5) . . ? C30 N6 C26 120.6(5) . . ? N1 O1 Sm1 122.2(3) . . ? N2 O2 Sm1 119.7(3) . . ? N3 O3 Sm1 123.0(3) . . ? N4 O4 Sm1 121.0(3) . . ? N5 O5 Sm1 118.3(3) . . ? N6 O6 Sm1 123.6(3) . . ? S1 O7 Ba1 97.7(2) . . ? S1 O8 Ba1 115.3(3) . 4_586 ? S1 O9 Ba1 101.5(3) . . ? S2 O11 Ba1 148.8(3) . 2_544 ? S2 O12 Ba1 145.5(3) . 3_574 ? S3 O13 Ba1 136.7(3) . 3_574 ? S3 O14 Ba1 164.2(4) . 2_544 ? S4 O16 Ba2 105.5(2) . . ? S4 O18 Ba2 141.7(2) . 4_576 ? S4 O18 Ba2 93.1(2) . . ? Ba2 O18 Ba2 122.02(14) 4_576 . ? S5 O19 Ba2 154.5(3) . 4_575 ? S5 O20 Ba2 144.4(3) . . ? S6 O23 Ba2 125.5(3) . 2_655 ? S6 O24 Ba2 132.9(3) . 3_676 ? O8 S1 O7 113.4(3) . . ? O8 S1 O9 112.8(4) . . ? O7 S1 O9 112.4(3) . . ? O8 S1 C3 105.7(3) . . ? O7 S1 C3 105.9(3) . . ? O9 S1 C3 105.8(3) . . ? O8 S1 Ba1 131.2(2) . . ? O7 S1 Ba1 58.0(2) . . ? O9 S1 Ba1 54.5(2) . . ? C3 S1 Ba1 123.01(19) . . ? O8 S1 Ba1 44.0(2) . 4_586 ? O7 S1 Ba1 129.8(2) . 4_586 ? O9 S1 Ba1 69.0(3) . 4_586 ? C3 S1 Ba1 122.33(19) . 4_586 ? Ba1 S1 Ba1 100.78(5) . 4_586 ? O12 S2 O11 115.3(3) . . ? O12 S2 O10 112.9(3) . . ? O11 S2 O10 113.0(3) . . ? O12 S2 C8 104.7(3) . . ? O11 S2 C8 104.8(3) . . ? O10 S2 C8 104.8(3) . . ? O15 S3 O14 113.7(4) . . ? O15 S3 O13 113.7(3) . . ? O14 S3 O13 113.5(3) . . ? O15 S3 C13 105.4(3) . . ? O14 S3 C13 104.2(3) . . ? O13 S3 C13 105.0(3) . . ? O17 S4 O16 113.9(3) . . ? O17 S4 O18 114.2(3) . . ? O16 S4 O18 111.3(3) . . ? O17 S4 C18 105.4(3) . . ? O16 S4 C18 105.3(3) . . ? O18 S4 C18 105.8(3) . . ? O17 S4 Ba2 149.57(19) . . ? O16 S4 Ba2 51.06(18) . . ? O18 S4 Ba2 62.48(18) . . ? C18 S4 Ba2 104.35(19) . . ? O20 S5 O19 114.2(3) . . ? O20 S5 O21 112.7(3) . . ? O19 S5 O21 113.2(3) . . ? O20 S5 C28 105.4(3) . . ? O19 S5 C28 105.3(3) . . ? O21 S5 C28 105.0(3) . . ? O23 S6 O24 114.6(3) . . ? O23 S6 O22 113.3(3) . . ? O24 S6 O22 112.9(3) . . ? O23 S6 C23 105.7(3) . . ? O24 S6 C23 105.4(3) . . ? O22 S6 C23 103.6(3) . . ? O14 Ba1 O12 127.32(17) 2_554 3_574 ? O14 Ba1 O13 67.28(15) 2_554 3_574 ? O12 Ba1 O13 70.63(15) 3_574 3_574 ? O14 Ba1 O11 69.89(18) 2_554 2_554 ? O12 Ba1 O11 140.67(14) 3_574 2_554 ? O13 Ba1 O11 90.71(14) 3_574 2_554 ? O14 Ba1 O107 81.7(8) 2_554 . ? O12 Ba1 O107 67.7(7) 3_574 . ? O13 Ba1 O107 89.6(7) 3_574 . ? O11 Ba1 O107 149.0(7) 2_554 . ? O14 Ba1 O8 143.02(18) 2_554 4_585 ? O12 Ba1 O8 83.73(15) 3_574 4_585 ? O13 Ba1 O8 115.15(15) 3_574 4_585 ? O11 Ba1 O8 73.16(14) 2_554 4_585 ? O107 Ba1 O8 133.6(8) . 4_585 ? O14 Ba1 O9 64.25(15) 2_554 . ? O12 Ba1 O9 135.31(16) 3_574 . ? O13 Ba1 O9 130.20(14) 3_574 . ? O11 Ba1 O9 83.26(15) 2_554 . ? O107 Ba1 O9 73.0(6) . . ? O8 Ba1 O9 110.12(15) 4_585 . ? O14 Ba1 O106 63.1(3) 2_554 . ? O12 Ba1 O106 77.1(2) 3_574 . ? O13 Ba1 O106 75.7(3) 3_574 . ? O11 Ba1 O106 132.8(3) 2_554 . ? O107 Ba1 O106 20.1(6) . . ? O8 Ba1 O106 153.4(3) 4_585 . ? O9 Ba1 O106 73.0(2) . . ? O14 Ba1 O7 102.82(15) 2_554 . ? O12 Ba1 O7 125.89(14) 3_574 . ? O13 Ba1 O7 160.34(14) 3_574 . ? O11 Ba1 O7 69.71(13) 2_554 . ? O107 Ba1 O7 106.1(7) . . ? O8 Ba1 O7 61.93(14) 4_585 . ? O9 Ba1 O7 48.19(13) . . ? O106 Ba1 O7 116.0(3) . . ? O14 Ba1 O105 135.1(2) 2_554 . ? O12 Ba1 O105 65.06(19) 3_574 . ? O13 Ba1 O105 134.01(19) 3_574 . ? O11 Ba1 O105 132.1(2) 2_554 . ? O107 Ba1 O105 63.0(8) . . ? O8 Ba1 O105 72.1(2) 4_585 . ? O9 Ba1 O105 78.8(2) . . ? O106 Ba1 O105 83.0(4) . . ? O7 Ba1 O105 65.18(19) . . ? O14 Ba1 S1 82.59(12) 2_554 . ? O12 Ba1 S1 136.35(12) 3_574 . ? O13 Ba1 S1 149.56(10) 3_574 . ? O11 Ba1 S1 74.27(10) 2_554 . ? O107 Ba1 S1 90.3(6) . . ? O8 Ba1 S1 86.15(11) 4_585 . ? O9 Ba1 S1 24.00(10) . . ? O106 Ba1 S1 95.0(2) . . ? O7 Ba1 S1 24.24(9) . . ? O105 Ba1 S1 71.41(16) . . ? O14 Ba1 S1 133.19(14) 2_554 4_585 ? O12 Ba1 S1 79.67(11) 3_574 4_585 ? O13 Ba1 S1 94.81(11) 3_574 4_585 ? O11 Ba1 S1 67.41(10) 2_554 4_585 ? O107 Ba1 S1 143.4(7) . 4_585 ? O8 Ba1 S1 20.76(11) 4_585 4_585 ? O9 Ba1 S1 126.82(11) . 4_585 ? O106 Ba1 S1 156.7(2) . 4_585 ? O7 Ba1 S1 79.60(9) . 4_585 ? O105 Ba1 S1 89.0(2) . 4_585 ? S1 Ba1 S1 103.16(5) . 4_585 ? O20 Ba2 O103 76.15(13) . . ? O20 Ba2 O23 117.18(14) . 2_645 ? O103 Ba2 O23 127.28(13) . 2_645 ? O20 Ba2 O19 133.50(14) . 4_576 ? O103 Ba2 O19 141.92(14) . 4_576 ? O23 Ba2 O19 66.74(14) 2_645 4_576 ? O20 Ba2 O104 66.89(17) . . ? O103 Ba2 O104 140.97(19) . . ? O23 Ba2 O104 82.5(2) 2_645 . ? O19 Ba2 O104 68.04(17) 4_576 . ? O20 Ba2 O24 75.89(15) . 3_676 ? O103 Ba2 O24 75.34(14) . 3_676 ? O23 Ba2 O24 154.78(14) 2_645 3_676 ? O19 Ba2 O24 88.52(15) 4_576 3_676 ? O104 Ba2 O24 83.7(3) . 3_676 ? O20 Ba2 O16 148.37(13) . . ? O103 Ba2 O16 75.09(13) . . ? O23 Ba2 O16 72.05(13) 2_645 . ? O19 Ba2 O16 78.11(13) 4_576 . ? O104 Ba2 O16 143.66(17) . . ? O24 Ba2 O16 108.87(14) 3_676 . ? O20 Ba2 O18 76.32(13) . 4_575 ? O103 Ba2 O18 68.90(12) . 4_575 ? O23 Ba2 O18 66.30(12) 2_645 4_575 ? O19 Ba2 O18 132.49(13) 4_576 4_575 ? O104 Ba2 O18 112.0(2) . 4_575 ? O24 Ba2 O18 138.82(14) 3_676 4_575 ? O16 Ba2 O18 81.27(12) . 4_575 ? O20 Ba2 O18 133.45(12) . . ? O103 Ba2 O18 73.57(12) . . ? O23 Ba2 O18 109.26(13) 2_645 . ? O19 Ba2 O18 68.38(13) 4_576 . ? O104 Ba2 O18 124.7(2) . . ? O24 Ba2 O18 62.80(14) 3_676 . ? O16 Ba2 O18 47.19(11) . . ? O18 Ba2 O18 122.33(15) 4_575 . ? O20 Ba2 S4 143.40(10) . . ? O103 Ba2 S4 68.73(10) . . ? O23 Ba2 S4 92.81(11) 2_645 . ? O19 Ba2 S4 75.89(10) 4_576 . ? O104 Ba2 S4 142.49(17) . . ? O24 Ba2 S4 85.42(12) 3_676 . ? O16 Ba2 S4 23.47(8) . . ? O18 Ba2 S4 99.63(10) 4_575 . ? O18 Ba2 S4 24.41(8) . . ? O3 Sm1 O4 72.08(14) . . ? O3 Sm1 O1 69.19(14) . . ? O4 Sm1 O1 106.36(14) . . ? O3 Sm1 O6 74.91(14) . . ? O4 Sm1 O6 139.47(13) . . ? O1 Sm1 O6 82.67(14) . . ? O3 Sm1 O2 115.72(14) . . ? O4 Sm1 O2 75.00(14) . . ? O1 Sm1 O2 69.60(14) . . ? O6 Sm1 O2 142.18(14) . . ? O3 Sm1 O5 77.41(14) . . ? O4 Sm1 O5 78.87(13) . . ? O1 Sm1 O5 142.07(14) . . ? O6 Sm1 O5 71.50(14) . . ? O2 Sm1 O5 144.53(14) . . ? O3 Sm1 O102 138.04(14) . . ? O4 Sm1 O102 146.73(14) . . ? O1 Sm1 O102 80.49(15) . . ? O6 Sm1 O102 73.00(14) . . ? O2 Sm1 O102 77.35(15) . . ? O5 Sm1 O102 116.05(15) . . ? O3 Sm1 O101 145.86(15) . . ? O4 Sm1 O101 81.75(15) . . ? O1 Sm1 O101 141.26(15) . . ? O6 Sm1 O101 116.04(16) . . ? O2 Sm1 O101 76.56(15) . . ? O5 Sm1 O101 76.32(15) . . ? O102 Sm1 O101 74.10(16) . . ? 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 N1 C1 C2 C3 0.3(10) . . . . ? C1 C2 C3 C4 -1.7(9) . . . . ? C1 C2 C3 S1 175.6(5) . . . . ? C2 C3 C4 C5 2.4(9) . . . . ? S1 C3 C4 C5 -174.8(4) . . . . ? C3 C4 C5 N1 -1.7(8) . . . . ? C3 C4 C5 C6 -178.3(5) . . . . ? N1 C5 C6 C7 -117.1(6) . . . . ? C4 C5 C6 C7 59.6(8) . . . . ? N1 C5 C6 N2 64.2(7) . . . . ? C4 C5 C6 N2 -119.0(6) . . . . ? N2 C6 C7 C8 -1.5(9) . . . . ? C5 C6 C7 C8 179.9(5) . . . . ? C6 C7 C8 C9 1.5(9) . . . . ? C6 C7 C8 S2 -178.2(5) . . . . ? C7 C8 C9 C10 -0.3(9) . . . . ? S2 C8 C9 C10 179.4(5) . . . . ? C8 C9 C10 N2 -0.9(10) . . . . ? N3 C11 C12 C13 0.0(9) . . . . ? C11 C12 C13 C14 0.7(9) . . . . ? C11 C12 C13 S3 -177.3(5) . . . . ? C12 C13 C14 C15 -0.9(9) . . . . ? S3 C13 C14 C15 177.2(5) . . . . ? C13 C14 C15 N3 0.5(9) . . . . ? C13 C14 C15 C16 -169.6(5) . . . . ? N3 C15 C16 N4 63.7(7) . . . . ? C14 C15 C16 N4 -126.0(6) . . . . ? N3 C15 C16 C17 -114.6(6) . . . . ? C14 C15 C16 C17 55.7(8) . . . . ? N4 C16 C17 C18 -2.8(8) . . . . ? C15 C16 C17 C18 175.5(5) . . . . ? C16 C17 C18 C19 3.1(9) . . . . ? C16 C17 C18 S4 -173.8(4) . . . . ? C17 C18 C19 C20 -1.3(9) . . . . ? S4 C18 C19 C20 175.5(5) . . . . ? C18 C19 C20 N4 -0.9(9) . . . . ? N5 C21 C22 C23 0.8(10) . . . . ? C21 C22 C23 C24 -1.8(10) . . . . ? C21 C22 C23 S6 -178.0(5) . . . . ? C22 C23 C24 C25 0.8(9) . . . . ? S6 C23 C24 C25 177.1(5) . . . . ? C23 C24 C25 N5 1.1(9) . . . . ? C23 C24 C25 C26 -171.3(5) . . . . ? N5 C25 C26 C27 -116.8(6) . . . . ? C24 C25 C26 C27 55.7(8) . . . . ? N5 C25 C26 N6 64.9(7) . . . . ? C24 C25 C26 N6 -122.6(6) . . . . ? N6 C26 C27 C28 -2.7(8) . . . . ? C25 C26 C27 C28 179.0(5) . . . . ? C26 C27 C28 C29 1.2(8) . . . . ? C26 C27 C28 S5 -176.0(4) . . . . ? C27 C28 C29 C30 -0.1(8) . . . . ? S5 C28 C29 C30 176.9(4) . . . . ? C28 C29 C30 N6 0.7(9) . . . . ? C2 C1 N1 O1 179.8(5) . . . . ? C2 C1 N1 C5 0.4(9) . . . . ? C4 C5 N1 O1 -179.1(5) . . . . ? C6 C5 N1 O1 -2.2(7) . . . . ? C4 C5 N1 C1 0.3(8) . . . . ? C6 C5 N1 C1 177.2(5) . . . . ? C9 C10 N2 O2 179.6(5) . . . . ? C9 C10 N2 C6 0.9(9) . . . . ? C7 C6 N2 O2 -178.4(5) . . . . ? C5 C6 N2 O2 0.3(8) . . . . ? C7 C6 N2 C10 0.4(9) . . . . ? C5 C6 N2 C10 179.1(5) . . . . ? C12 C11 N3 O3 175.0(5) . . . . ? C12 C11 N3 C15 -0.4(9) . . . . ? C14 C15 N3 O3 -175.3(5) . . . . ? C16 C15 N3 O3 -4.8(7) . . . . ? C14 C15 N3 C11 0.2(8) . . . . ? C16 C15 N3 C11 170.7(5) . . . . ? C17 C16 N4 O4 -179.4(5) . . . . ? C15 C16 N4 O4 2.3(8) . . . . ? C17 C16 N4 C20 0.7(9) . . . . ? C15 C16 N4 C20 -177.7(5) . . . . ? C19 C20 N4 O4 -178.7(5) . . . . ? C19 C20 N4 C16 1.2(9) . . . . ? C22 C21 N5 O5 178.0(6) . . . . ? C22 C21 N5 C25 1.2(9) . . . . ? C24 C25 N5 O5 -179.0(5) . . . . ? C26 C25 N5 O5 -6.4(8) . . . . ? C24 C25 N5 C21 -2.2(8) . . . . ? C26 C25 N5 C21 170.4(5) . . . . ? C29 C30 N6 O6 175.3(5) . . . . ? C29 C30 N6 C26 -2.3(8) . . . . ? C27 C26 N6 O6 -174.3(5) . . . . ? C25 C26 N6 O6 4.1(7) . . . . ? C27 C26 N6 C30 3.3(8) . . . . ? C25 C26 N6 C30 -178.4(5) . . . . ? C1 N1 O1 Sm1 90.8(5) . . . . ? C5 N1 O1 Sm1 -89.8(5) . . . . ? C10 N2 O2 Sm1 90.2(5) . . . . ? C6 N2 O2 Sm1 -91.0(5) . . . . ? C11 N3 O3 Sm1 97.8(5) . . . . ? C15 N3 O3 Sm1 -86.7(5) . . . . ? C16 N4 O4 Sm1 -87.0(5) . . . . ? C20 N4 O4 Sm1 93.0(5) . . . . ? C21 N5 O5 Sm1 95.7(5) . . . . ? C25 N5 O5 Sm1 -87.5(5) . . . . ? C30 N6 O6 Sm1 95.2(5) . . . . ? C26 N6 O6 Sm1 -87.3(5) . . . . ? Ba1 O8 S1 O7 123.8(3) 4_586 . . . ? Ba1 O8 S1 O9 -5.4(4) 4_586 . . . ? Ba1 O8 S1 C3 -120.6(3) 4_586 . . . ? Ba1 O8 S1 Ba1 56.6(4) 4_586 . . . ? Ba1 O7 S1 O8 -125.2(3) . . . . ? Ba1 O7 S1 O9 4.3(3) . . . . ? Ba1 O7 S1 C3 119.3(2) . . . . ? Ba1 O7 S1 Ba1 -76.5(2) . . . 4_586 ? Ba1 O9 S1 O8 125.3(3) . . . . ? Ba1 O9 S1 O7 -4.4(3) . . . . ? Ba1 O9 S1 C3 -119.6(2) . . . . ? Ba1 O9 S1 Ba1 121.3(2) . . . 4_586 ? C4 C3 S1 O8 94.8(5) . . . . ? C2 C3 S1 O8 -82.4(6) . . . . ? C4 C3 S1 O7 -144.6(5) . . . . ? C2 C3 S1 O7 38.2(6) . . . . ? C4 C3 S1 O9 -25.1(6) . . . . ? C2 C3 S1 O9 157.7(5) . . . . ? C4 C3 S1 Ba1 -82.7(5) . . . . ? C2 C3 S1 Ba1 100.1(5) . . . . ? C4 C3 S1 Ba1 49.7(6) . . . 4_586 ? C2 C3 S1 Ba1 -127.5(4) . . . 4_586 ? Ba1 O12 S2 O11 65.6(6) 3_574 . . . ? Ba1 O12 S2 O10 -66.3(6) 3_574 . . . ? Ba1 O12 S2 C8 -179.7(5) 3_574 . . . ? Ba1 O11 S2 O12 7.8(7) 2_544 . . . ? Ba1 O11 S2 O10 139.6(5) 2_544 . . . ? Ba1 O11 S2 C8 -106.8(5) 2_544 . . . ? C9 C8 S2 O12 -125.7(5) . . . . ? C7 C8 S2 O12 54.0(5) . . . . ? C9 C8 S2 O11 -3.9(6) . . . . ? C7 C8 S2 O11 175.8(5) . . . . ? C9 C8 S2 O10 115.3(5) . . . . ? C7 C8 S2 O10 -65.0(5) . . . . ? Ba1 O14 S3 O15 -24.3(13) 2_544 . . . ? Ba1 O14 S3 O13 107.8(12) 2_544 . . . ? Ba1 O14 S3 C13 -138.5(11) 2_544 . . . ? Ba1 O13 S3 O15 129.0(4) 3_574 . . . ? Ba1 O13 S3 O14 -3.0(5) 3_574 . . . ? Ba1 O13 S3 C13 -116.2(4) 3_574 . . . ? C12 C13 S3 O15 112.2(6) . . . . ? C14 C13 S3 O15 -65.8(5) . . . . ? C12 C13 S3 O14 -127.9(6) . . . . ? C14 C13 S3 O14 54.2(6) . . . . ? C12 C13 S3 O13 -8.2(6) . . . . ? C14 C13 S3 O13 173.8(5) . . . . ? Ba2 O16 S4 O17 -148.7(2) . . . . ? Ba2 O16 S4 O18 -17.9(3) . . . . ? Ba2 O16 S4 C18 96.2(2) . . . . ? Ba2 O18 S4 O17 -11.5(5) 4_576 . . . ? Ba2 O18 S4 O17 146.3(2) . . . . ? Ba2 O18 S4 O16 -142.1(4) 4_576 . . . ? Ba2 O18 S4 O16 15.6(2) . . . . ? Ba2 O18 S4 C18 104.0(4) 4_576 . . . ? Ba2 O18 S4 C18 -98.2(2) . . . . ? Ba2 O18 S4 Ba2 -157.7(4) 4_576 . . . ? C19 C18 S4 O17 83.7(5) . . . . ? C17 C18 S4 O17 -99.5(5) . . . . ? C19 C18 S4 O16 -155.6(5) . . . . ? C17 C18 S4 O16 21.2(5) . . . . ? C19 C18 S4 O18 -37.7(6) . . . . ? C17 C18 S4 O18 139.1(5) . . . . ? C19 C18 S4 Ba2 -102.6(5) . . . . ? C17 C18 S4 Ba2 74.2(5) . . . . ? Ba2 O20 S5 O19 -48.0(5) . . . . ? Ba2 O20 S5 O21 -179.0(4) . . . . ? Ba2 O20 S5 C28 67.1(5) . . . . ? Ba2 O19 S5 O20 13.4(8) 4_575 . . . ? Ba2 O19 S5 O21 144.1(6) 4_575 . . . ? Ba2 O19 S5 C28 -101.8(6) 4_575 . . . ? C29 C28 S5 O20 -122.5(5) . . . . ? C27 C28 S5 O20 54.5(5) . . . . ? C29 C28 S5 O19 -1.5(6) . . . . ? C27 C28 S5 O19 175.6(4) . . . . ? C29 C28 S5 O21 118.3(5) . . . . ? C27 C28 S5 O21 -64.7(5) . . . . ? Ba2 O23 S6 O24 -12.1(4) 2_655 . . . ? Ba2 O23 S6 O22 -143.6(3) 2_655 . . . ? Ba2 O23 S6 C23 103.6(3) 2_655 . . . ? Ba2 O24 S6 O23 -93.0(4) 3_676 . . . ? Ba2 O24 S6 O22 38.7(5) 3_676 . . . ? Ba2 O24 S6 C23 151.2(4) 3_676 . . . ? C24 C23 S6 O23 15.5(6) . . . . ? C22 C23 S6 O23 -168.3(5) . . . . ? C24 C23 S6 O24 137.3(5) . . . . ? C22 C23 S6 O24 -46.6(6) . . . . ? C24 C23 S6 O22 -103.8(5) . . . . ? C22 C23 S6 O22 72.3(6) . . . . ? S1 O9 Ba1 O14 -137.0(4) . . . 2_554 ? S1 O9 Ba1 O12 105.0(3) . . . 3_574 ? S1 O9 Ba1 O13 -151.3(2) . . . 3_574 ? S1 O9 Ba1 O11 -66.1(3) . . . 2_554 ? S1 O9 Ba1 O107 134.2(9) . . . . ? S1 O9 Ba1 O8 3.2(3) . . . 4_585 ? S1 O9 Ba1 O106 155.3(4) . . . . ? S1 O9 Ba1 O7 2.7(2) . . . . ? S1 O9 Ba1 O105 69.3(3) . . . . ? S1 O9 Ba1 S1 -10.9(4) . . . 4_585 ? S1 O7 Ba1 O14 34.1(3) . . . 2_554 ? S1 O7 Ba1 O12 -124.6(2) . . . 3_574 ? S1 O7 Ba1 O13 91.4(4) . . . 3_574 ? S1 O7 Ba1 O11 96.7(2) . . . 2_554 ? S1 O7 Ba1 O107 -50.8(8) . . . . ? S1 O7 Ba1 O8 177.9(3) . . . 4_585 ? S1 O7 Ba1 O9 -2.6(2) . . . . ? S1 O7 Ba1 O106 -32.0(4) . . . . ? S1 O7 Ba1 O105 -99.9(3) . . . . ? S1 O7 Ba1 S1 166.3(2) . . . 4_585 ? O8 S1 Ba1 O14 -52.2(4) . . . 2_554 ? O7 S1 Ba1 O14 -146.5(3) . . . 2_554 ? O9 S1 Ba1 O14 38.3(3) . . . 2_554 ? C3 S1 Ba1 O14 124.6(3) . . . 2_554 ? Ba1 S1 Ba1 O14 -16.02(15) 4_586 . . 2_554 ? O8 S1 Ba1 O12 169.3(4) . . . 3_574 ? O7 S1 Ba1 O12 74.9(3) . . . 3_574 ? O9 S1 Ba1 O12 -100.2(3) . . . 3_574 ? C3 S1 Ba1 O12 -13.9(3) . . . 3_574 ? Ba1 S1 Ba1 O12 -154.55(15) 4_586 . . 3_574 ? O8 S1 Ba1 O13 -44.1(4) . . . 3_574 ? O7 S1 Ba1 O13 -138.4(3) . . . 3_574 ? O9 S1 Ba1 O13 46.4(4) . . . 3_574 ? C3 S1 Ba1 O13 132.7(3) . . . 3_574 ? Ba1 S1 Ba1 O13 -7.9(2) 4_586 . . 3_574 ? O8 S1 Ba1 O11 18.9(3) . . . 2_554 ? O7 S1 Ba1 O11 -75.4(2) . . . 2_554 ? O9 S1 Ba1 O11 109.4(3) . . . 2_554 ? C3 S1 Ba1 O11 -164.3(3) . . . 2_554 ? Ba1 S1 Ba1 O11 55.11(10) 4_586 . . 2_554 ? O8 S1 Ba1 O107 -133.8(8) . . . . ? O7 S1 Ba1 O107 131.9(8) . . . . ? O9 S1 Ba1 O107 -43.3(8) . . . . ? C3 S1 Ba1 O107 43.0(8) . . . . ? Ba1 S1 Ba1 O107 -97.6(8) 4_586 . . . ? O8 S1 Ba1 O8 92.5(3) . . . 4_585 ? O7 S1 Ba1 O8 -1.8(3) . . . 4_585 ? O9 S1 Ba1 O8 -177.0(3) . . . 4_585 ? C3 S1 Ba1 O8 -90.7(3) . . . 4_585 ? Ba1 S1 Ba1 O8 128.69(11) 4_586 . . 4_585 ? O8 S1 Ba1 O9 -90.5(4) . . . . ? O7 S1 Ba1 O9 175.2(4) . . . . ? C3 S1 Ba1 O9 86.3(4) . . . . ? Ba1 S1 Ba1 O9 -54.3(3) 4_586 . . . ? O8 S1 Ba1 O106 -114.2(5) . . . . ? O7 S1 Ba1 O106 151.5(4) . . . . ? O9 S1 Ba1 O106 -23.7(4) . . . . ? C3 S1 Ba1 O106 62.6(4) . . . . ? Ba1 S1 Ba1 O106 -78.0(3) 4_586 . . . ? O8 S1 Ba1 O7 94.3(4) . . . . ? O9 S1 Ba1 O7 -175.2(4) . . . . ? C3 S1 Ba1 O7 -88.9(3) . . . . ? Ba1 S1 Ba1 O7 130.5(2) 4_586 . . . ? O8 S1 Ba1 O105 165.0(4) . . . . ? O7 S1 Ba1 O105 70.6(3) . . . . ? O9 S1 Ba1 O105 -104.6(4) . . . . ? C3 S1 Ba1 O105 -18.3(3) . . . . ? Ba1 S1 Ba1 O105 -158.9(2) 4_586 . . . ? O8 S1 Ba1 S1 80.5(3) . . . 4_585 ? O7 S1 Ba1 S1 -13.8(2) . . . 4_585 ? O9 S1 Ba1 S1 171.0(3) . . . 4_585 ? C3 S1 Ba1 S1 -102.7(2) . . . 4_585 ? Ba1 S1 Ba1 S1 116.70(6) 4_586 . . 4_585 ? S5 O20 Ba2 O103 -60.1(4) . . . . ? S5 O20 Ba2 O23 64.9(5) . . . 2_645 ? S5 O20 Ba2 O19 147.8(4) . . . 4_576 ? S5 O20 Ba2 O104 132.7(5) . . . . ? S5 O20 Ba2 O24 -138.2(5) . . . 3_676 ? S5 O20 Ba2 O16 -35.0(6) . . . . ? S5 O20 Ba2 O18 11.1(4) . . . 4_575 ? S5 O20 Ba2 O18 -110.7(4) . . . . ? S5 O20 Ba2 S4 -76.7(5) . . . . ? S4 O16 Ba2 O20 -96.0(3) . . . . ? S4 O16 Ba2 O103 -70.8(2) . . . . ? S4 O16 Ba2 O23 151.1(2) . . . 2_645 ? S4 O16 Ba2 O19 81.9(2) . . . 4_576 ? S4 O16 Ba2 O104 103.3(5) . . . . ? S4 O16 Ba2 O24 -2.3(2) . . . 3_676 ? S4 O16 Ba2 O18 -141.1(2) . . . 4_575 ? S4 O16 Ba2 O18 10.48(16) . . . . ? S4 O18 Ba2 O20 126.1(2) . . . . ? Ba2 O18 Ba2 O20 -70.0(2) 4_576 . . . ? S4 O18 Ba2 O103 74.6(2) . . . . ? Ba2 O18 Ba2 O103 -121.48(19) 4_576 . . . ? S4 O18 Ba2 O23 -49.9(2) . . . 2_645 ? Ba2 O18 Ba2 O23 114.05(17) 4_576 . . 2_645 ? S4 O18 Ba2 O19 -103.8(2) . . . 4_576 ? Ba2 O18 Ba2 O19 60.10(17) 4_576 . . 4_576 ? S4 O18 Ba2 O104 -144.1(3) . . . . ? Ba2 O18 Ba2 O104 19.9(3) 4_576 . . . ? S4 O18 Ba2 O24 156.3(2) . . . 3_676 ? Ba2 O18 Ba2 O24 -39.82(17) 4_576 . . 3_676 ? S4 O18 Ba2 O16 -10.10(16) . . . . ? Ba2 O18 Ba2 O16 153.8(2) 4_576 . . . ? S4 O18 Ba2 O18 23.70(13) . . . 4_575 ? Ba2 O18 Ba2 O18 -172.4(2) 4_576 . . 4_575 ? Ba2 O18 Ba2 S4 163.9(3) 4_576 . . . ? O17 S4 Ba2 O20 -171.4(4) . . . . ? O16 S4 Ba2 O20 119.0(3) . . . . ? O18 S4 Ba2 O20 -79.9(3) . . . . ? C18 S4 Ba2 O20 20.7(3) . . . . ? O17 S4 Ba2 O103 171.4(4) . . . . ? O16 S4 Ba2 O103 101.7(2) . . . . ? O18 S4 Ba2 O103 -97.1(2) . . . . ? C18 S4 Ba2 O103 3.5(2) . . . . ? O17 S4 Ba2 O23 42.2(4) . . . 2_645 ? O16 S4 Ba2 O23 -27.4(2) . . . 2_645 ? O18 S4 Ba2 O23 133.7(2) . . . 2_645 ? C18 S4 Ba2 O23 -125.7(2) . . . 2_645 ? O17 S4 Ba2 O19 -23.0(4) . . . 4_576 ? O16 S4 Ba2 O19 -92.6(2) . . . 4_576 ? O18 S4 Ba2 O19 68.6(2) . . . 4_576 ? C18 S4 Ba2 O19 169.1(2) . . . 4_576 ? O17 S4 Ba2 O104 -39.1(5) . . . . ? O16 S4 Ba2 O104 -108.7(4) . . . . ? O18 S4 Ba2 O104 52.4(4) . . . . ? C18 S4 Ba2 O104 153.0(4) . . . . ? O17 S4 Ba2 O24 -112.6(4) . . . 3_676 ? O16 S4 Ba2 O24 177.8(2) . . . 3_676 ? O18 S4 Ba2 O24 -21.1(2) . . . 3_676 ? C18 S4 Ba2 O24 79.5(2) . . . 3_676 ? O17 S4 Ba2 O16 69.6(4) . . . . ? O18 S4 Ba2 O16 161.2(3) . . . . ? C18 S4 Ba2 O16 -98.3(3) . . . . ? O17 S4 Ba2 O18 108.6(4) . . . 4_575 ? O16 S4 Ba2 O18 39.0(2) . . . 4_575 ? O18 S4 Ba2 O18 -159.84(13) . . . 4_575 ? C18 S4 Ba2 O18 -59.3(2) . . . 4_575 ? O17 S4 Ba2 O18 -91.5(4) . . . . ? O16 S4 Ba2 O18 -161.2(3) . . . . ? C18 S4 Ba2 O18 100.6(3) . . . . ? N3 O3 Sm1 O4 56.2(4) . . . . ? N3 O3 Sm1 O1 -59.9(4) . . . . ? N3 O3 Sm1 O6 -147.6(4) . . . . ? N3 O3 Sm1 O2 -6.5(4) . . . . ? N3 O3 Sm1 O5 138.4(4) . . . . ? N3 O3 Sm1 O102 -106.4(4) . . . . ? N3 O3 Sm1 O101 98.0(4) . . . . ? N4 O4 Sm1 O3 48.2(3) . . . . ? N4 O4 Sm1 O1 109.3(4) . . . . ? N4 O4 Sm1 O6 11.3(5) . . . . ? N4 O4 Sm1 O2 172.2(4) . . . . ? N4 O4 Sm1 O5 -32.0(4) . . . . ? N4 O4 Sm1 O102 -153.0(3) . . . . ? N4 O4 Sm1 O101 -109.6(4) . . . . ? N1 O1 Sm1 O3 -177.4(4) . . . . ? N1 O1 Sm1 O4 119.6(4) . . . . ? N1 O1 Sm1 O6 -100.8(4) . . . . ? N1 O1 Sm1 O2 53.0(4) . . . . ? N1 O1 Sm1 O5 -147.6(3) . . . . ? N1 O1 Sm1 O102 -26.9(4) . . . . ? N1 O1 Sm1 O101 22.3(5) . . . . ? N6 O6 Sm1 O3 -35.7(4) . . . . ? N6 O6 Sm1 O4 0.6(5) . . . . ? N6 O6 Sm1 O1 -106.0(4) . . . . ? N6 O6 Sm1 O2 -148.4(3) . . . . ? N6 O6 Sm1 O5 45.8(4) . . . . ? N6 O6 Sm1 O102 171.7(4) . . . . ? N6 O6 Sm1 O101 109.6(4) . . . . ? N2 O2 Sm1 O3 0.3(4) . . . . ? N2 O2 Sm1 O4 -60.9(4) . . . . ? N2 O2 Sm1 O1 53.4(3) . . . . ? N2 O2 Sm1 O6 98.9(4) . . . . ? N2 O2 Sm1 O5 -104.8(4) . . . . ? N2 O2 Sm1 O102 137.8(4) . . . . ? N2 O2 Sm1 O101 -145.8(4) . . . . ? N5 O5 Sm1 O3 136.7(4) . . . . ? N5 O5 Sm1 O4 -149.4(4) . . . . ? N5 O5 Sm1 O1 108.2(4) . . . . ? N5 O5 Sm1 O6 58.6(3) . . . . ? N5 O5 Sm1 O2 -106.4(4) . . . . ? N5 O5 Sm1 O102 -1.0(4) . . . . ? N5 O5 Sm1 O101 -65.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.09 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.992 _refine_diff_density_min -1.751 _refine_diff_density_rms 0.300