# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author ; Dr. Rahul Banerjee Scientist Physical/Materials Chemistry Division National Chemical Laboratory Dr. Homi Bhaba Road Pune 411008, India ; _publ_contact_author_email r.banerjee@ncl.res.in _publ_contact_author_fax '91 020 2590 2636' _publ_contact_author_phone '91 020 2590 2535' _publ_contact_author_name 'Dr. Rahul Banerjee' loop_ _publ_author_name 'Rahul Banerjee' 'Tanay Kundu' 'Subash Sahoo' data_BaSBBA _database_code_depnum_ccdc_archive 'CCDC 850219' #TrackingRef 'CCDC850219-850221.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H56 Ba2 N4 O16 S2' _chemical_formula_sum 'C48 H56 Ba2 N4 O16 S2' _chemical_formula_weight 1283.77 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' S S 0.1246 0.1234 '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 Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.985(2) _cell_length_b 14.614(3) _cell_length_c 16.700(3) _cell_angle_alpha 68.406(3) _cell_angle_beta 84.457(3) _cell_angle_gamma 61.789(2) _cell_volume 2784.1(9) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9156 _cell_measurement_theta_min 2.12 _cell_measurement_theta_max 27.60 _exptl_crystal_description Rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.531 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 1.548 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.699 _exptl_absorpt_correction_T_max 0.736 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-58' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 31815 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_av_sigmaI/netI 0.1008 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.32 _diffrn_reflns_theta_max 27.56 _reflns_number_total 12609 _reflns_number_gt 8752 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12609 _refine_ls_number_parameters 655 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0837 _refine_ls_R_factor_gt 0.0557 _refine_ls_wR_factor_ref 0.1413 _refine_ls_wR_factor_gt 0.1273 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _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 S1 S 0.64321(15) 0.32059(14) 0.86374(11) 0.0384(4) Uani 1 1 d . . . O6 O 0.9286(4) 0.0330(4) 0.6128(3) 0.0443(12) Uani 1 1 d . . . O5 O 0.7701(4) 0.0385(4) 0.5975(3) 0.0424(12) Uani 1 1 d . . . O1 O 0.3658(3) 0.8496(4) 0.5831(3) 0.0382(11) Uani 1 1 d . . . O3 O 0.5511(4) 0.3059(4) 0.8988(3) 0.0526(14) Uani 1 1 d . . . O4 O 0.7288(4) 0.2978(4) 0.9207(3) 0.0496(13) Uani 1 1 d . . . O2 O 0.5292(4) 0.8383(4) 0.5863(3) 0.0486(13) Uani 1 1 d . . . C5 C 0.5920(5) 0.4603(5) 0.7902(4) 0.0335(15) Uani 1 1 d . . . C4 C 0.6568(5) 0.5129(6) 0.7703(4) 0.0385(17) Uani 1 1 d . . . H2 H 0.7280 0.4747 0.7958 0.046 Uiso 1 1 calc R . . C6 C 0.4863(6) 0.5161(6) 0.7512(5) 0.0394(17) Uani 1 1 d . . . H3 H 0.4432 0.4807 0.7637 0.047 Uiso 1 1 calc R . . C7 C 0.4466(5) 0.6244(6) 0.6939(4) 0.0384(17) Uani 1 1 d . . . H4 H 0.3755 0.6630 0.6684 0.046 Uiso 1 1 calc R . . C3 C 0.6160(5) 0.6202(6) 0.7134(4) 0.0385(17) Uani 1 1 d . . . H5 H 0.6592 0.6555 0.7013 0.046 Uiso 1 1 calc R . . C2 C 0.5113(5) 0.6775(5) 0.6735(4) 0.0312(15) Uani 1 1 d . . . C14 C 0.8334(5) 0.0556(5) 0.6308(4) 0.0296(14) Uani 1 1 d . . . C8 C 0.7010(5) 0.2396(5) 0.7994(4) 0.0322(15) Uani 1 1 d . . . C9 C 0.8113(5) 0.1980(6) 0.7872(4) 0.0387(17) Uani 1 1 d . . . H32 H 0.8559 0.2112 0.8144 0.046 Uiso 1 1 calc R . . C10 C 0.8543(5) 0.1365(6) 0.7341(4) 0.0401(17) Uani 1 1 d . . . H33 H 0.9280 0.1083 0.7257 0.048 Uiso 1 1 calc R . . C11 C 0.7870(5) 0.1170(5) 0.6934(4) 0.0283(14) Uani 1 1 d . . . C12 C 0.6785(5) 0.1585(5) 0.7056(4) 0.0362(16) Uani 1 1 d . . . H35 H 0.6339 0.1462 0.6776 0.043 Uiso 1 1 calc R . . C13 C 0.6345(6) 0.2187(6) 0.7595(5) 0.0408(17) Uani 1 1 d . . . H36 H 0.5612 0.2449 0.7688 0.049 Uiso 1 1 calc R . . C1 C 0.4663(5) 0.7969(5) 0.6102(4) 0.0327(15) Uani 1 1 d . . . S2 S 0.95903(14) 0.64007(14) 0.18998(12) 0.0380(4) Uani 1 1 d . . . O12 O 1.1660(3) 0.1239(3) 0.4958(3) 0.0298(10) Uani 1 1 d . . . O11 O 1.0063(3) 0.1455(3) 0.4555(3) 0.0367(11) Uani 1 1 d . . . O7 O 0.6044(4) 0.9252(4) 0.4180(3) 0.0509(14) Uani 1 1 d . . . O9 O 0.9161(4) 0.6537(4) 0.1090(3) 0.0498(13) Uani 1 1 d . . . O8 O 0.4918(4) 0.9117(5) 0.3436(4) 0.0577(15) Uani 1 1 d . . . O10 O 1.0477(4) 0.6636(4) 0.1913(3) 0.0505(14) Uani 1 1 d . . . C26 C 0.9554(5) 0.3518(5) 0.3259(4) 0.0359(16) Uani 1 1 d . . . H6 H 0.9098 0.3209 0.3284 0.043 Uiso 1 1 calc R . . C24 C 1.1176(5) 0.3390(5) 0.3776(4) 0.0354(16) Uani 1 1 d . . . H7 H 1.1812 0.2993 0.4147 0.042 Uiso 1 1 calc R . . C25 C 1.0495(5) 0.2919(5) 0.3830(4) 0.0297(14) Uani 1 1 d . . . C17 C 0.7839(5) 0.8027(5) 0.3446(4) 0.0359(16) Uani 1 1 d . . . H21 H 0.7973 0.8218 0.3881 0.043 Uiso 1 1 calc R . . C18 C 0.8702(5) 0.7458(5) 0.3026(4) 0.0386(17) Uani 1 1 d . . . H22 H 0.9412 0.7268 0.3180 0.046 Uiso 1 1 calc R . . C19 C 0.8496(5) 0.7186(5) 0.2393(4) 0.0336(15) Uani 1 1 d . . . C20 C 0.7445(6) 0.7458(6) 0.2148(5) 0.0435(18) Uani 1 1 d . . . H24 H 0.7318 0.7262 0.1714 0.052 Uiso 1 1 calc R . . C21 C 0.6594(5) 0.8023(6) 0.2560(5) 0.0414(18) Uani 1 1 d . . . H25 H 0.5887 0.8214 0.2397 0.050 Uiso 1 1 calc R . . C16 C 0.6777(5) 0.8309(5) 0.3210(4) 0.0328(15) Uani 1 1 d . . . C15 C 0.5833(5) 0.8939(6) 0.3657(5) 0.0372(16) Uani 1 1 d . . . C22 C 0.9982(5) 0.5029(5) 0.2626(4) 0.0311(15) Uani 1 1 d . . . C23 C 1.0912(5) 0.4444(5) 0.3175(5) 0.0376(17) Uani 1 1 d . . . H29 H 1.1367 0.4755 0.3144 0.045 Uiso 1 1 calc R . . C27 C 0.9299(5) 0.4558(6) 0.2663(5) 0.0396(17) Uani 1 1 d . . . H30 H 0.8673 0.4954 0.2282 0.048 Uiso 1 1 calc R . . C28 C 1.0763(5) 0.1760(5) 0.4497(4) 0.0303(15) Uani 1 1 d . . . O15 O 0.1604(5) 0.9822(5) 0.7083(4) 0.0656(17) Uani 1 1 d . . . N3 N 0.2979(6) 0.9150(6) 0.8118(4) 0.066(2) Uani 1 1 d . . . C43 C 0.2347(14) 0.9841(10) 0.9322(8) 0.171(8) Uani 1 1 d . . . H10A H 0.3075 0.9501 0.9582 0.257 Uiso 1 1 calc R . . H10B H 0.1856 0.9842 0.9766 0.257 Uiso 1 1 calc R . . H10C H 0.2136 1.0596 0.8940 0.257 Uiso 1 1 calc R . . C42 C 0.2302(8) 0.9185(9) 0.8814(6) 0.078(3) Uani 1 1 d . . . H37A H 0.2515 0.8426 0.9209 0.093 Uiso 1 1 calc R . . H37B H 0.1554 0.9512 0.8583 0.093 Uiso 1 1 calc R . . C40 C 0.4147(9) 0.8679(11) 0.8284(8) 0.108(4) Uani 1 1 d . . . H38A H 0.4292 0.9037 0.8610 0.130 Uiso 1 1 calc R . . H38B H 0.4464 0.8827 0.7738 0.130 Uiso 1 1 calc R . . C41 C 0.4671(9) 0.7450(12) 0.8778(7) 0.127(5) Uani 1 1 d . . . H39A H 0.4391 0.7303 0.9333 0.190 Uiso 1 1 calc R . . H39B H 0.5445 0.7158 0.8855 0.190 Uiso 1 1 calc R . . H39C H 0.4513 0.7096 0.8464 0.190 Uiso 1 1 calc R . . C39 C 0.2565(8) 0.9490(7) 0.7310(6) 0.060(2) Uani 1 1 d . . . H41 H 0.3041 0.9476 0.6880 0.072 Uiso 1 1 calc R . . O16 O 0.7113(5) 0.8260(5) 0.7238(4) 0.0723(18) Uani 1 1 d . . . N4 N 0.7315(6) 0.8043(6) 0.8643(4) 0.067(2) Uani 1 1 d . . . C45 C 0.7603(10) 0.6849(10) 0.8954(6) 0.106(4) Uani 1 1 d . . . H8A H 0.7290 0.6716 0.8542 0.127 Uiso 1 1 calc R . . H8B H 0.7309 0.6645 0.9503 0.127 Uiso 1 1 calc R . . C46 C 0.8827(10) 0.6147(10) 0.9064(8) 0.132(5) Uani 1 1 d . . . H1A H 0.9126 0.6430 0.8547 0.198 Uiso 1 1 calc R . . H9B H 0.9012 0.5388 0.9169 0.198 Uiso 1 1 calc R . . H9C H 0.9122 0.6175 0.9545 0.198 Uiso 1 1 calc R . . C47 C 0.7188(9) 0.8564(9) 0.9275(6) 0.100(4) Uani 1 1 d . . . H17A H 0.7771 0.8051 0.9737 0.120 Uiso 1 1 calc R . . H17B H 0.7275 0.9228 0.8994 0.120 Uiso 1 1 calc R . . C48 C 0.6149(10) 0.8876(15) 0.9654(11) 0.189(9) Uani 1 1 d . . . H18A H 0.5568 0.9432 0.9209 0.283 Uiso 1 1 calc R . . H18B H 0.6152 0.9173 1.0080 0.283 Uiso 1 1 calc R . . H18C H 0.6045 0.8230 0.9924 0.283 Uiso 1 1 calc R . . C44 C 0.7057(8) 0.8633(8) 0.7803(6) 0.072(3) Uani 1 1 d . . . H40 H 0.6811 0.9397 0.7625 0.086 Uiso 1 1 calc R . . O14 O 0.1694(5) 0.7617(4) 0.7319(3) 0.0555(14) Uani 1 1 d . . . N2 N 0.1221(8) 0.7258(8) 0.8694(5) 0.081(3) Uani 1 1 d . . . C34 C 0.1069(9) 0.7809(8) 0.7873(6) 0.072(3) Uani 1 1 d . . . H11 H 0.0393 0.8439 0.7673 0.086 Uiso 1 1 calc R . . C36 C 0.2488(13) 0.5480(12) 0.9028(9) 0.144(6) Uani 1 1 d . . . H12A H 0.1957 0.5428 0.8780 0.172 Uiso 1 1 calc R . . H12B H 0.3163 0.4854 0.9249 0.172 Uiso 1 1 calc R . . C37 C 0.0396(16) 0.7532(15) 0.9298(10) 0.183(9) Uani 1 1 d . . . H13 H 0.0081 0.7068 0.9543 0.220 Uiso 1 1 calc R . . C38 C 0.0083(11) 0.8413(11) 0.9508(10) 0.154(7) Uani 1 1 d . . . H14A H 0.0389 0.8887 0.9270 0.185 Uiso 1 1 calc R . . H14B H -0.0443 0.8560 0.9894 0.185 Uiso 1 1 calc R . . C35 C 0.2281(14) 0.6462(14) 0.9067(8) 0.133(5) Uani 1 1 d . . . H20 H 0.2763 0.6588 0.9302 0.160 Uiso 1 1 calc R . . O13 O 0.2465(4) 0.7132(4) 0.5459(4) 0.0535(15) Uani 1 1 d . . . N1 N 0.2518(9) 0.5851(7) 0.4972(6) 0.102(3) Uani 1 1 d . . . C29 C 0.2111(9) 0.6876(8) 0.5001(7) 0.081(3) Uani 1 1 d . . . H42 H 0.1495 0.7440 0.4629 0.097 Uiso 1 1 calc R . . C32 C 0.1798(12) 0.5720(11) 0.4469(9) 0.119(5) Uani 1 1 d . . . H43A H 0.1234 0.6454 0.4121 0.143 Uiso 1 1 calc R . . H43B H 0.2225 0.5358 0.4079 0.143 Uiso 1 1 calc R . . C33 C 0.1291(16) 0.5077(14) 0.5009(10) 0.195(9) Uani 1 1 d . . . H44A H 0.1842 0.4325 0.5312 0.293 Uiso 1 1 calc R . . H44B H 0.0795 0.5071 0.4655 0.293 Uiso 1 1 calc R . . H44C H 0.0900 0.5406 0.5419 0.293 Uiso 1 1 calc R . . C30 C 0.3385(16) 0.4967(15) 0.5516(16) 0.276(15) Uani 1 1 d . . . H47A H 0.3094 0.4602 0.6006 0.332 Uiso 1 1 calc R . . H47B H 0.3743 0.5271 0.5732 0.332 Uiso 1 1 calc R . . C31 C 0.4232(16) 0.4097(15) 0.5256(13) 0.237(11) Uani 1 1 d . . . H48A H 0.4435 0.4427 0.4701 0.356 Uiso 1 1 calc R . . H48B H 0.3968 0.3613 0.5221 0.356 Uiso 1 1 calc R . . H48C H 0.4856 0.3673 0.5675 0.356 Uiso 1 1 calc R . . Ba1 Ba 0.14171(3) 0.92104(3) 0.56927(2) 0.02558(11) Uani 1 1 d . . . Ba2 Ba 0.63246(3) 0.96994(3) 0.55603(2) 0.02505(11) 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 S1 0.0525(11) 0.0261(9) 0.0286(9) -0.0100(7) 0.0032(8) -0.0124(8) O6 0.037(3) 0.059(3) 0.052(3) -0.034(3) 0.016(2) -0.027(3) O5 0.031(3) 0.056(3) 0.056(3) -0.037(3) 0.003(2) -0.021(2) O1 0.022(2) 0.033(3) 0.051(3) -0.008(2) -0.005(2) -0.010(2) O3 0.071(4) 0.038(3) 0.044(3) -0.015(2) 0.024(3) -0.026(3) O4 0.069(4) 0.042(3) 0.031(3) -0.016(2) -0.010(3) -0.017(3) O2 0.031(3) 0.037(3) 0.066(4) 0.000(3) -0.008(2) -0.019(2) C5 0.039(4) 0.026(4) 0.028(4) -0.012(3) 0.002(3) -0.008(3) C4 0.029(4) 0.034(4) 0.043(4) -0.009(3) -0.005(3) -0.010(3) C6 0.038(4) 0.035(4) 0.049(4) -0.015(3) 0.003(3) -0.021(3) C7 0.033(4) 0.036(4) 0.047(4) -0.012(3) -0.006(3) -0.018(3) C3 0.027(4) 0.038(4) 0.046(4) -0.011(3) -0.001(3) -0.014(3) C2 0.023(3) 0.029(4) 0.034(4) -0.010(3) 0.002(3) -0.007(3) C14 0.030(4) 0.028(4) 0.030(4) -0.014(3) 0.005(3) -0.011(3) C8 0.039(4) 0.027(4) 0.030(4) -0.012(3) 0.005(3) -0.014(3) C9 0.037(4) 0.042(4) 0.044(4) -0.024(4) 0.002(3) -0.017(3) C10 0.029(4) 0.056(5) 0.044(4) -0.027(4) 0.002(3) -0.020(3) C11 0.027(3) 0.032(4) 0.029(3) -0.016(3) 0.003(3) -0.013(3) C12 0.032(4) 0.039(4) 0.046(4) -0.024(3) 0.005(3) -0.018(3) C13 0.031(4) 0.045(4) 0.053(5) -0.027(4) 0.009(3) -0.018(3) C1 0.028(4) 0.030(4) 0.036(4) -0.009(3) 0.000(3) -0.012(3) S2 0.0367(10) 0.0301(9) 0.0415(10) -0.0142(8) 0.0135(8) -0.0124(8) O12 0.023(2) 0.032(2) 0.038(3) -0.018(2) 0.0019(19) -0.012(2) O11 0.029(2) 0.026(2) 0.055(3) -0.012(2) -0.001(2) -0.014(2) O7 0.048(3) 0.084(4) 0.053(3) -0.053(3) 0.017(3) -0.037(3) O9 0.055(3) 0.048(3) 0.033(3) -0.017(2) 0.013(2) -0.013(3) O8 0.025(3) 0.083(4) 0.089(4) -0.064(4) 0.013(3) -0.022(3) O10 0.041(3) 0.042(3) 0.072(4) -0.024(3) 0.026(3) -0.023(2) C26 0.032(4) 0.034(4) 0.048(4) -0.015(3) -0.003(3) -0.019(3) C24 0.026(3) 0.027(4) 0.050(4) -0.015(3) -0.002(3) -0.009(3) C25 0.027(3) 0.031(4) 0.032(4) -0.018(3) 0.006(3) -0.010(3) C17 0.030(4) 0.039(4) 0.042(4) -0.019(3) 0.000(3) -0.015(3) C18 0.024(3) 0.039(4) 0.052(5) -0.025(4) 0.000(3) -0.009(3) C19 0.032(4) 0.024(3) 0.037(4) -0.011(3) 0.006(3) -0.009(3) C20 0.037(4) 0.056(5) 0.048(5) -0.036(4) 0.011(3) -0.019(4) C21 0.023(3) 0.050(5) 0.054(5) -0.028(4) 0.000(3) -0.012(3) C16 0.026(3) 0.034(4) 0.043(4) -0.021(3) 0.005(3) -0.014(3) C15 0.033(4) 0.042(4) 0.048(4) -0.025(4) 0.009(3) -0.021(3) C22 0.026(3) 0.029(4) 0.037(4) -0.014(3) 0.009(3) -0.012(3) C23 0.029(4) 0.031(4) 0.057(5) -0.019(4) 0.009(3) -0.016(3) C27 0.034(4) 0.034(4) 0.046(4) -0.012(3) -0.008(3) -0.012(3) C28 0.017(3) 0.036(4) 0.035(4) -0.015(3) 0.007(3) -0.010(3) O15 0.091(5) 0.079(4) 0.052(4) -0.025(3) -0.004(3) -0.058(4) N3 0.082(6) 0.091(6) 0.046(4) -0.024(4) 0.003(4) -0.058(5) C43 0.34(2) 0.114(11) 0.089(10) -0.066(9) 0.069(12) -0.121(14) C42 0.086(7) 0.092(8) 0.049(6) -0.022(5) 0.017(5) -0.042(6) C40 0.091(9) 0.158(13) 0.108(10) -0.060(10) -0.008(8) -0.072(9) C41 0.075(8) 0.169(14) 0.083(9) -0.055(9) -0.012(7) -0.008(9) C39 0.089(7) 0.070(6) 0.053(6) -0.031(5) 0.023(5) -0.058(6) O16 0.099(5) 0.065(4) 0.040(3) -0.016(3) -0.020(3) -0.027(4) N4 0.081(5) 0.062(5) 0.036(4) -0.008(4) -0.018(4) -0.020(4) C45 0.135(12) 0.101(10) 0.050(6) 0.005(6) -0.011(7) -0.051(9) C46 0.107(11) 0.133(12) 0.137(12) -0.090(10) 0.014(9) -0.013(9) C47 0.107(9) 0.106(9) 0.058(7) -0.031(6) -0.025(6) -0.022(7) C48 0.079(10) 0.30(2) 0.223(18) -0.210(18) 0.018(11) -0.035(12) C44 0.084(7) 0.050(6) 0.053(6) -0.003(5) -0.019(5) -0.016(5) O14 0.076(4) 0.063(4) 0.038(3) -0.014(3) 0.010(3) -0.046(3) N2 0.108(7) 0.114(7) 0.037(4) -0.016(5) 0.018(5) -0.073(6) C34 0.105(8) 0.055(6) 0.065(7) -0.020(5) 0.017(6) -0.049(6) C36 0.181(16) 0.117(12) 0.171(15) -0.067(11) 0.057(12) -0.096(12) C37 0.32(2) 0.200(17) 0.156(14) -0.129(14) 0.190(16) -0.207(19) C38 0.125(12) 0.113(11) 0.174(15) -0.044(11) 0.107(11) -0.043(9) C35 0.163(15) 0.165(15) 0.092(10) -0.034(10) -0.015(10) -0.097(13) O13 0.046(3) 0.048(3) 0.080(4) -0.037(3) -0.009(3) -0.020(3) N1 0.138(9) 0.044(5) 0.106(7) -0.048(5) -0.036(6) -0.005(5) C29 0.086(8) 0.066(7) 0.083(8) -0.023(6) 0.016(6) -0.036(6) C32 0.170(14) 0.133(11) 0.115(10) -0.073(9) 0.023(10) -0.100(11) C33 0.37(3) 0.25(2) 0.137(14) -0.131(15) 0.128(16) -0.24(2) C30 0.23(2) 0.157(17) 0.45(4) -0.23(2) -0.13(2) 0.022(15) C31 0.26(2) 0.196(19) 0.28(2) -0.192(19) 0.034(19) -0.045(16) Ba1 0.01961(19) 0.0255(2) 0.0307(2) -0.00970(17) -0.00095(15) -0.00978(16) Ba2 0.01811(19) 0.0283(2) 0.0293(2) -0.01169(17) 0.00216(15) -0.01051(16) _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 S1 O4 1.435(5) . ? S1 O3 1.440(5) . ? S1 C8 1.753(6) . ? S1 C5 1.770(6) . ? O6 C14 1.246(7) . ? O6 Ba1 2.816(5) 1_645 ? O6 Ba1 3.019(5) 2_666 ? O5 C14 1.251(7) . ? O5 Ba2 2.789(4) 1_545 ? O5 Ba1 2.906(5) 2_666 ? O1 C1 1.272(7) . ? O1 Ba1 2.798(4) . ? O1 Ba2 2.809(4) 2_676 ? O2 C1 1.247(7) . ? O2 Ba2 2.795(4) . ? O2 Ba2 2.959(5) 2_676 ? C5 C6 1.390(9) . ? C5 C4 1.391(9) . ? C4 C3 1.360(9) . ? C4 H2 0.9300 . ? C6 C7 1.373(9) . ? C6 H3 0.9300 . ? C7 C2 1.395(9) . ? C7 H4 0.9300 . ? C3 C2 1.382(8) . ? C3 H5 0.9300 . ? C2 C1 1.514(9) . ? C14 C11 1.526(8) . ? C14 Ba1 3.233(6) 2_666 ? C8 C9 1.391(9) . ? C8 C13 1.393(9) . ? C9 C10 1.387(9) . ? C9 H32 0.9300 . ? C10 C11 1.397(8) . ? C10 H33 0.9300 . ? C11 C12 1.369(8) . ? C12 C13 1.387(9) . ? C12 H35 0.9300 . ? C13 H36 0.9300 . ? C1 Ba2 3.248(6) 2_676 ? S2 O10 1.438(5) . ? S2 O9 1.440(5) . ? S2 C22 1.758(7) . ? S2 C19 1.769(6) . ? O12 C28 1.265(7) . ? O12 Ba2 2.706(4) 2_766 ? O12 Ba1 2.933(4) 1_645 ? O11 C28 1.236(7) . ? O11 Ba1 2.787(4) 2_666 ? O11 Ba1 2.862(4) 1_645 ? O7 C15 1.238(7) . ? O7 Ba2 2.724(4) . ? O7 Ba2 2.986(5) 2_676 ? O8 C15 1.243(7) . ? O8 Ba2 2.748(5) 2_676 ? C26 C27 1.368(9) . ? C26 C25 1.395(8) . ? C26 H6 0.9300 . ? C24 C23 1.383(9) . ? C24 C25 1.395(8) . ? C24 H7 0.9300 . ? C25 C28 1.530(9) . ? C17 C16 1.395(8) . ? C17 C18 1.399(9) . ? C17 H21 0.9300 . ? C18 C19 1.354(9) . ? C18 H22 0.9300 . ? C19 C20 1.389(9) . ? C20 C21 1.379(9) . ? C20 H24 0.9300 . ? C21 C16 1.382(9) . ? C21 H25 0.9300 . ? C16 C15 1.522(9) . ? C15 Ba2 3.201(7) 2_676 ? C22 C23 1.365(9) . ? C22 C27 1.403(9) . ? C23 H29 0.9300 . ? C27 H30 0.9300 . ? C28 Ba1 3.219(7) 1_645 ? O15 C39 1.237(10) . ? O15 Ba1 2.850(5) . ? N3 C39 1.337(10) . ? N3 C42 1.428(10) . ? N3 C40 1.450(12) . ? C43 C42 1.519(13) . ? C43 H10A 0.9600 . ? C43 H10B 0.9600 . ? C43 H10C 0.9600 . ? C42 H37A 0.9700 . ? C42 H37B 0.9700 . ? C40 C41 1.492(15) . ? C40 H38A 0.9700 . ? C40 H38B 0.9700 . ? C41 H39A 0.9600 . ? C41 H39B 0.9600 . ? C41 H39C 0.9600 . ? C39 H41 0.9300 . ? O16 C44 1.233(10) . ? O16 Ba2 2.748(5) . ? N4 C44 1.323(10) . ? N4 C47 1.467(11) . ? N4 C45 1.478(12) . ? C45 C46 1.509(15) . ? C45 H8A 0.9700 . ? C45 H8B 0.9700 . ? C46 H1A 0.9600 . ? C46 H9B 0.9600 . ? C46 H9C 0.9600 . ? C47 C48 1.460(15) . ? C47 H17A 0.9700 . ? C47 H17B 0.9700 . ? C48 H18A 0.9600 . ? C48 H18B 0.9600 . ? C48 H18C 0.9600 . ? C44 H40 0.9300 . ? O14 C34 1.226(10) . ? O14 Ba1 2.765(5) . ? N2 C34 1.286(11) . ? N2 C35 1.398(16) . ? N2 C37 1.464(14) . ? C34 H11 0.9300 . ? C36 C35 1.349(16) . ? C36 H12A 0.9300 . ? C36 H12B 0.9300 . ? C37 C38 1.320(16) . ? C37 H13 0.9300 . ? C38 H14A 0.9300 . ? C38 H14B 0.9300 . ? C35 H20 0.9300 . ? O13 C29 1.194(11) . ? O13 Ba1 2.842(5) . ? N1 C29 1.347(11) . ? N1 C30 1.353(18) . ? N1 C32 1.489(13) . ? C29 H42 0.9300 . ? C32 C33 1.443(16) . ? C32 H43A 0.9700 . ? C32 H43B 0.9700 . ? C33 H44A 0.9600 . ? C33 H44B 0.9600 . ? C33 H44C 0.9600 . ? C30 C31 1.45(2) . ? C30 H47A 0.9700 . ? C30 H47B 0.9700 . ? C31 H48A 0.9600 . ? C31 H48B 0.9600 . ? C31 H48C 0.9600 . ? Ba1 O11 2.787(4) 2_666 ? Ba1 O6 2.817(5) 1_465 ? Ba1 O11 2.862(4) 1_465 ? Ba1 O5 2.906(5) 2_666 ? Ba1 O12 2.933(4) 1_465 ? Ba1 O6 3.019(5) 2_666 ? Ba1 C28 3.219(7) 1_465 ? Ba1 C14 3.233(6) 2_666 ? Ba2 O12 2.706(4) 2_766 ? Ba2 O8 2.748(5) 2_676 ? Ba2 O5 2.789(4) 1_565 ? Ba2 O1 2.809(4) 2_676 ? Ba2 O2 2.959(5) 2_676 ? Ba2 O7 2.986(5) 2_676 ? Ba2 C15 3.201(7) 2_676 ? Ba2 C1 3.248(6) 2_676 ? Ba2 Ba2 3.8797(8) 2_676 ? 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 O4 S1 O3 119.9(3) . . ? O4 S1 C8 108.3(3) . . ? O3 S1 C8 107.7(3) . . ? O4 S1 C5 107.9(3) . . ? O3 S1 C5 107.3(3) . . ? C8 S1 C5 104.8(3) . . ? C14 O6 Ba1 161.1(4) . 1_645 ? C14 O6 Ba1 88.4(4) . 2_666 ? Ba1 O6 Ba1 85.06(12) 1_645 2_666 ? C14 O5 Ba2 168.6(4) . 1_545 ? C14 O5 Ba1 93.5(4) . 2_666 ? Ba2 O5 Ba1 96.01(13) 1_545 2_666 ? C1 O1 Ba1 163.3(4) . . ? C1 O1 Ba2 98.4(4) . 2_676 ? Ba1 O1 Ba2 98.02(13) . 2_676 ? C1 O2 Ba2 164.2(5) . . ? C1 O2 Ba2 91.8(4) . 2_676 ? Ba2 O2 Ba2 84.74(12) . 2_676 ? C6 C5 C4 120.4(6) . . ? C6 C5 S1 118.7(5) . . ? C4 C5 S1 120.8(5) . . ? C3 C4 C5 119.9(6) . . ? C3 C4 H2 120.0 . . ? C5 C4 H2 120.0 . . ? C7 C6 C5 118.7(6) . . ? C7 C6 H3 120.6 . . ? C5 C6 H3 120.6 . . ? C6 C7 C2 121.1(6) . . ? C6 C7 H4 119.5 . . ? C2 C7 H4 119.5 . . ? C4 C3 C2 120.8(6) . . ? C4 C3 H5 119.6 . . ? C2 C3 H5 119.6 . . ? C3 C2 C7 119.0(6) . . ? C3 C2 C1 120.6(6) . . ? C7 C2 C1 120.4(6) . . ? O6 C14 O5 125.3(6) . . ? O6 C14 C11 117.6(6) . . ? O5 C14 C11 116.9(5) . . ? O6 C14 Ba1 69.0(4) . 2_666 ? O5 C14 Ba1 63.8(3) . 2_666 ? C11 C14 Ba1 146.2(4) . 2_666 ? C9 C8 C13 120.2(6) . . ? C9 C8 S1 120.7(5) . . ? C13 C8 S1 119.1(5) . . ? C10 C9 C8 119.4(6) . . ? C10 C9 H32 120.3 . . ? C8 C9 H32 120.3 . . ? C9 C10 C11 120.1(6) . . ? C9 C10 H33 120.0 . . ? C11 C10 H33 120.0 . . ? C12 C11 C10 120.1(6) . . ? C12 C11 C14 120.1(6) . . ? C10 C11 C14 119.7(6) . . ? C11 C12 C13 120.6(6) . . ? C11 C12 H35 119.7 . . ? C13 C12 H35 119.7 . . ? C12 C13 C8 119.6(6) . . ? C12 C13 H36 120.2 . . ? C8 C13 H36 120.2 . . ? O2 C1 O1 123.3(6) . . ? O2 C1 C2 118.9(6) . . ? O1 C1 C2 117.8(5) . . ? O2 C1 Ba2 65.6(3) . 2_676 ? O1 C1 Ba2 58.8(3) . 2_676 ? C2 C1 Ba2 167.4(4) . 2_676 ? O10 S2 O9 119.5(3) . . ? O10 S2 C22 108.1(3) . . ? O9 S2 C22 108.5(3) . . ? O10 S2 C19 109.6(3) . . ? O9 S2 C19 108.2(3) . . ? C22 S2 C19 101.6(3) . . ? C28 O12 Ba2 126.7(4) . 2_766 ? C28 O12 Ba1 91.3(4) . 1_645 ? Ba2 O12 Ba1 97.22(12) 2_766 1_645 ? C28 O11 Ba1 167.1(4) . 2_666 ? C28 O11 Ba1 95.2(4) . 1_645 ? Ba1 O11 Ba1 88.65(12) 2_666 1_645 ? C15 O7 Ba2 168.4(5) . . ? C15 O7 Ba2 88.4(4) . 2_676 ? Ba2 O7 Ba2 85.47(12) . 2_676 ? C15 O8 Ba2 99.7(4) . 2_676 ? C27 C26 C25 120.2(6) . . ? C27 C26 H6 119.9 . . ? C25 C26 H6 119.9 . . ? C23 C24 C25 120.4(6) . . ? C23 C24 H7 119.8 . . ? C25 C24 H7 119.8 . . ? C26 C25 C24 119.1(6) . . ? C26 C25 C28 119.5(6) . . ? C24 C25 C28 121.4(6) . . ? C16 C17 C18 119.8(6) . . ? C16 C17 H21 120.1 . . ? C18 C17 H21 120.1 . . ? C19 C18 C17 119.6(6) . . ? C19 C18 H22 120.2 . . ? C17 C18 H22 120.2 . . ? C18 C19 C20 121.6(6) . . ? C18 C19 S2 119.8(5) . . ? C20 C19 S2 118.5(5) . . ? C21 C20 C19 118.8(6) . . ? C21 C20 H24 120.6 . . ? C19 C20 H24 120.6 . . ? C20 C21 C16 121.0(6) . . ? C20 C21 H25 119.5 . . ? C16 C21 H25 119.5 . . ? C21 C16 C17 119.2(6) . . ? C21 C16 C15 120.6(6) . . ? C17 C16 C15 120.1(6) . . ? O7 C15 O8 126.6(6) . . ? O7 C15 C16 117.1(6) . . ? O8 C15 C16 116.2(6) . . ? O7 C15 Ba2 68.8(4) . 2_676 ? O8 C15 Ba2 57.8(3) . 2_676 ? C16 C15 Ba2 173.8(5) . 2_676 ? C23 C22 C27 120.2(6) . . ? C23 C22 S2 120.7(5) . . ? C27 C22 S2 119.0(5) . . ? C22 C23 C24 120.0(6) . . ? C22 C23 H29 120.0 . . ? C24 C23 H29 120.0 . . ? C26 C27 C22 120.0(6) . . ? C26 C27 H30 120.0 . . ? C22 C27 H30 120.0 . . ? O11 C28 O12 126.9(6) . . ? O11 C28 C25 116.9(5) . . ? O12 C28 C25 116.0(5) . . ? O11 C28 Ba1 62.3(3) . 1_645 ? O12 C28 Ba1 65.6(3) . 1_645 ? C25 C28 Ba1 172.5(4) . 1_645 ? C39 O15 Ba1 112.1(5) . . ? C39 N3 C42 121.1(8) . . ? C39 N3 C40 118.6(9) . . ? C42 N3 C40 120.3(8) . . ? C42 C43 H10A 109.5 . . ? C42 C43 H10B 109.5 . . ? H10A C43 H10B 109.5 . . ? C42 C43 H10C 109.5 . . ? H10A C43 H10C 109.5 . . ? H10B C43 H10C 109.5 . . ? N3 C42 C43 114.7(9) . . ? N3 C42 H37A 108.6 . . ? C43 C42 H37A 108.6 . . ? N3 C42 H37B 108.6 . . ? C43 C42 H37B 108.6 . . ? H37A C42 H37B 107.6 . . ? N3 C40 C41 111.5(10) . . ? N3 C40 H38A 109.3 . . ? C41 C40 H38A 109.3 . . ? N3 C40 H38B 109.3 . . ? C41 C40 H38B 109.3 . . ? H38A C40 H38B 108.0 . . ? C40 C41 H39A 109.5 . . ? C40 C41 H39B 109.5 . . ? H39A C41 H39B 109.5 . . ? C40 C41 H39C 109.5 . . ? H39A C41 H39C 109.5 . . ? H39B C41 H39C 109.5 . . ? O15 C39 N3 125.8(8) . . ? O15 C39 H41 117.1 . . ? N3 C39 H41 117.1 . . ? C44 O16 Ba2 119.8(5) . . ? C44 N4 C47 122.1(8) . . ? C44 N4 C45 118.2(8) . . ? C47 N4 C45 119.2(8) . . ? N4 C45 C46 109.6(10) . . ? N4 C45 H8A 109.7 . . ? C46 C45 H8A 109.7 . . ? N4 C45 H8B 109.7 . . ? C46 C45 H8B 109.7 . . ? H8A C45 H8B 108.2 . . ? C45 C46 H1A 109.5 . . ? C45 C46 H9B 109.5 . . ? H1A C46 H9B 109.5 . . ? C45 C46 H9C 109.5 . . ? H1A C46 H9C 109.5 . . ? H9B C46 H9C 109.5 . . ? C48 C47 N4 115.1(10) . . ? C48 C47 H17A 108.5 . . ? N4 C47 H17A 108.5 . . ? C48 C47 H17B 108.5 . . ? N4 C47 H17B 108.5 . . ? H17A C47 H17B 107.5 . . ? C47 C48 H18A 109.5 . . ? C47 C48 H18B 109.5 . . ? H18A C48 H18B 109.5 . . ? C47 C48 H18C 109.5 . . ? H18A C48 H18C 109.5 . . ? H18B C48 H18C 109.5 . . ? O16 C44 N4 125.8(9) . . ? O16 C44 H40 117.1 . . ? N4 C44 H40 117.1 . . ? C34 O14 Ba1 122.6(6) . . ? C34 N2 C35 118.6(10) . . ? C34 N2 C37 124.5(12) . . ? C35 N2 C37 116.0(11) . . ? O14 C34 N2 128.8(10) . . ? O14 C34 H11 115.6 . . ? N2 C34 H11 115.6 . . ? C35 C36 H12A 120.0 . . ? C35 C36 H12B 120.0 . . ? H12A C36 H12B 120.0 . . ? C38 C37 N2 122.5(12) . . ? C38 C37 H13 118.8 . . ? N2 C37 H13 118.8 . . ? C37 C38 H14A 120.0 . . ? C37 C38 H14B 120.0 . . ? H14A C38 H14B 120.0 . . ? C36 C35 N2 108.6(13) . . ? C36 C35 H20 125.7 . . ? N2 C35 H20 125.7 . . ? C29 O13 Ba1 125.7(6) . . ? C29 N1 C30 121.1(10) . . ? C29 N1 C32 114.8(10) . . ? C30 N1 C32 122.5(10) . . ? O13 C29 N1 126.4(10) . . ? O13 C29 H42 116.8 . . ? N1 C29 H42 116.8 . . ? C33 C32 N1 113.2(12) . . ? C33 C32 H43A 108.9 . . ? N1 C32 H43A 108.9 . . ? C33 C32 H43B 108.9 . . ? N1 C32 H43B 108.9 . . ? H43A C32 H43B 107.8 . . ? C32 C33 H44A 109.5 . . ? C32 C33 H44B 109.5 . . ? H44A C33 H44B 109.5 . . ? C32 C33 H44C 109.5 . . ? H44A C33 H44C 109.5 . . ? H44B C33 H44C 109.5 . . ? N1 C30 C31 123.0(19) . . ? N1 C30 H47A 106.6 . . ? C31 C30 H47A 106.6 . . ? N1 C30 H47B 106.6 . . ? C31 C30 H47B 106.6 . . ? H47A C30 H47B 106.5 . . ? C30 C31 H48A 109.5 . . ? C30 C31 H48B 109.5 . . ? H48A C31 H48B 109.5 . . ? C30 C31 H48C 109.5 . . ? H48A C31 H48C 109.5 . . ? H48B C31 H48C 109.5 . . ? O14 Ba1 O11 80.57(14) . 2_666 ? O14 Ba1 O1 88.37(15) . . ? O11 Ba1 O1 141.24(13) 2_666 . ? O14 Ba1 O6 83.76(16) . 1_465 ? O11 Ba1 O6 63.45(13) 2_666 1_465 ? O1 Ba1 O6 152.16(14) . 1_465 ? O14 Ba1 O13 74.65(17) . . ? O11 Ba1 O13 67.72(13) 2_666 . ? O1 Ba1 O13 73.53(14) . . ? O6 Ba1 O13 129.02(14) 1_465 . ? O14 Ba1 O15 65.56(16) . . ? O11 Ba1 O15 127.25(16) 2_666 . ? O1 Ba1 O15 79.08(16) . . ? O6 Ba1 O15 73.34(16) 1_465 . ? O13 Ba1 O15 131.79(17) . . ? O14 Ba1 O11 145.33(15) . 1_465 ? O11 Ba1 O11 91.35(12) 2_666 1_465 ? O1 Ba1 O11 116.80(12) . 1_465 ? O6 Ba1 O11 62.74(13) 1_465 1_465 ? O13 Ba1 O11 133.03(15) . 1_465 ? O15 Ba1 O11 94.67(15) . 1_465 ? O14 Ba1 O5 144.19(15) . 2_666 ? O11 Ba1 O5 102.17(13) 2_666 2_666 ? O1 Ba1 O5 66.99(13) . 2_666 ? O6 Ba1 O5 129.84(13) 1_465 2_666 ? O13 Ba1 O5 73.65(15) . 2_666 ? O15 Ba1 O5 129.13(15) . 2_666 ? O11 Ba1 O5 70.43(13) 1_465 2_666 ? O14 Ba1 O12 136.44(13) . 1_465 ? O11 Ba1 O12 136.36(12) 2_666 1_465 ? O1 Ba1 O12 73.94(12) . 1_465 ? O6 Ba1 O12 93.71(13) 1_465 1_465 ? O13 Ba1 O12 133.16(14) . 1_465 ? O15 Ba1 O12 72.06(14) . 1_465 ? O11 Ba1 O12 45.41(11) 1_465 1_465 ? O5 Ba1 O12 63.00(12) 2_666 1_465 ? O14 Ba1 O6 136.86(14) . 2_666 ? O11 Ba1 O6 61.06(13) 2_666 2_666 ? O1 Ba1 O6 108.80(13) . 2_666 ? O6 Ba1 O6 94.94(12) 1_465 2_666 ? O13 Ba1 O6 73.11(14) . 2_666 ? O15 Ba1 O6 154.61(15) . 2_666 ? O11 Ba1 O6 60.07(13) 1_465 2_666 ? O5 Ba1 O6 43.90(12) 2_666 2_666 ? O12 Ba1 O6 86.69(12) 1_465 2_666 ? O14 Ba1 C28 149.19(16) . 1_465 ? O11 Ba1 C28 113.28(14) 2_666 1_465 ? O1 Ba1 C28 95.02(14) . 1_465 ? O6 Ba1 C28 79.05(14) 1_465 1_465 ? O13 Ba1 C28 135.59(16) . 1_465 ? O15 Ba1 C28 85.00(16) . 1_465 ? O11 Ba1 C28 22.48(13) 1_465 1_465 ? O5 Ba1 C28 62.59(14) 2_666 1_465 ? O12 Ba1 C28 23.13(12) 1_465 1_465 ? O6 Ba1 C28 70.49(15) 2_666 1_465 ? O14 Ba1 C14 140.38(16) . 2_666 ? O11 Ba1 C14 79.54(15) 2_666 2_666 ? O1 Ba1 C14 86.16(15) . 2_666 ? O6 Ba1 C14 116.43(15) 1_465 2_666 ? O13 Ba1 C14 66.16(16) . 2_666 ? O15 Ba1 C14 150.09(16) . 2_666 ? O11 Ba1 C14 68.98(14) 1_465 2_666 ? O5 Ba1 C14 22.71(13) 2_666 2_666 ? O12 Ba1 C14 78.93(14) 1_465 2_666 ? O6 Ba1 C14 22.66(13) 2_666 2_666 ? C28 Ba1 C14 70.43(16) 1_465 2_666 ? O12 Ba2 O7 74.70(13) 2_766 . ? O12 Ba2 O8 144.92(13) 2_766 2_676 ? O7 Ba2 O8 138.92(14) . 2_676 ? O12 Ba2 O16 90.19(17) 2_766 . ? O7 Ba2 O16 128.95(17) . . ? O8 Ba2 O16 74.91(18) 2_676 . ? O12 Ba2 O5 67.43(12) 2_766 1_565 ? O7 Ba2 O5 133.81(14) . 1_565 ? O8 Ba2 O5 78.30(13) 2_676 1_565 ? O16 Ba2 O5 77.53(17) . 1_565 ? O12 Ba2 O2 112.40(13) 2_766 . ? O7 Ba2 O2 64.50(15) . . ? O8 Ba2 O2 95.64(15) 2_676 . ? O16 Ba2 O2 78.06(17) . . ? O5 Ba2 O2 155.59(14) 1_565 . ? O12 Ba2 O1 77.37(12) 2_766 2_676 ? O7 Ba2 O1 78.47(15) . 2_676 ? O8 Ba2 O1 97.31(16) 2_676 2_676 ? O16 Ba2 O1 145.99(16) . 2_676 ? O5 Ba2 O1 68.46(13) 1_565 2_676 ? O2 Ba2 O1 135.95(13) . 2_676 ? O12 Ba2 O2 112.84(13) 2_766 2_676 ? O7 Ba2 O2 64.27(15) . 2_676 ? O8 Ba2 O2 83.72(16) 2_676 2_676 ? O16 Ba2 O2 156.72(17) . 2_676 ? O5 Ba2 O2 107.37(13) 1_565 2_676 ? O2 Ba2 O2 95.26(12) . 2_676 ? O1 Ba2 O2 45.10(12) 2_676 2_676 ? O12 Ba2 O7 169.07(12) 2_766 2_676 ? O7 Ba2 O7 94.53(12) . 2_676 ? O8 Ba2 O7 45.25(13) 2_676 2_676 ? O16 Ba2 O7 98.23(17) . 2_676 ? O5 Ba2 O7 121.11(13) 1_565 2_676 ? O2 Ba2 O7 63.10(14) . 2_676 ? O1 Ba2 O7 98.94(14) 2_676 2_676 ? O2 Ba2 O7 59.39(14) 2_676 2_676 ? O12 Ba2 C15 167.05(14) 2_766 2_676 ? O7 Ba2 C15 116.91(16) . 2_676 ? O8 Ba2 C15 22.50(14) 2_676 2_676 ? O16 Ba2 C15 86.42(19) . 2_676 ? O5 Ba2 C15 99.63(15) 1_565 2_676 ? O2 Ba2 C15 79.13(16) . 2_676 ? O1 Ba2 C15 98.66(15) 2_676 2_676 ? O2 Ba2 C15 70.37(17) 2_676 2_676 ? O7 Ba2 C15 22.75(13) 2_676 2_676 ? O12 Ba2 C1 96.87(15) 2_766 2_676 ? O7 Ba2 C1 72.25(16) . 2_676 ? O8 Ba2 C1 88.15(17) 2_676 2_676 ? O16 Ba2 C1 158.80(17) . 2_676 ? O5 Ba2 C1 86.74(15) 1_565 2_676 ? O2 Ba2 C1 116.94(15) . 2_676 ? O1 Ba2 C1 22.79(13) 2_676 2_676 ? O2 Ba2 C1 22.57(13) 2_676 2_676 ? O7 Ba2 C1 77.70(15) 2_676 2_676 ? C15 Ba2 C1 82.25(17) 2_676 2_676 ? O12 Ba2 Ba2 124.79(9) 2_766 2_676 ? O7 Ba2 Ba2 50.12(10) . 2_676 ? O8 Ba2 Ba2 89.27(10) 2_676 2_676 ? O16 Ba2 Ba2 123.48(14) . 2_676 ? O5 Ba2 Ba2 152.10(10) 1_565 2_676 ? O2 Ba2 Ba2 49.42(9) . 2_676 ? O1 Ba2 Ba2 88.82(9) 2_676 2_676 ? O2 Ba2 Ba2 45.84(9) 2_676 2_676 ? O7 Ba2 Ba2 44.41(9) 2_676 2_676 ? C15 Ba2 Ba2 66.91(12) 2_676 2_676 ? C1 Ba2 Ba2 67.79(11) 2_676 2_676 ? 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 O4 S1 C5 C6 -155.9(5) . . . . ? O3 S1 C5 C6 -25.4(6) . . . . ? C8 S1 C5 C6 88.9(6) . . . . ? O4 S1 C5 C4 25.4(6) . . . . ? O3 S1 C5 C4 155.9(5) . . . . ? C8 S1 C5 C4 -89.8(6) . . . . ? C6 C5 C4 C3 1.2(10) . . . . ? S1 C5 C4 C3 179.8(5) . . . . ? C4 C5 C6 C7 -1.1(10) . . . . ? S1 C5 C6 C7 -179.8(5) . . . . ? C5 C6 C7 C2 1.3(10) . . . . ? C5 C4 C3 C2 -1.4(10) . . . . ? C4 C3 C2 C7 1.5(10) . . . . ? C4 C3 C2 C1 -180.0(6) . . . . ? C6 C7 C2 C3 -1.5(10) . . . . ? C6 C7 C2 C1 180.0(6) . . . . ? Ba1 O6 C14 O5 -37.9(18) 1_645 . . . ? Ba1 O6 C14 O5 31.6(7) 2_666 . . . ? Ba1 O6 C14 C11 147.1(11) 1_645 . . . ? Ba1 O6 C14 C11 -143.4(5) 2_666 . . . ? Ba1 O6 C14 Ba1 -69.5(13) 1_645 . . 2_666 ? Ba2 O5 C14 O6 114(2) 1_545 . . . ? Ba1 O5 C14 O6 -33.1(7) 2_666 . . . ? Ba2 O5 C14 C11 -71(2) 1_545 . . . ? Ba1 O5 C14 C11 142.0(5) 2_666 . . . ? Ba2 O5 C14 Ba1 147(2) 1_545 . . 2_666 ? O4 S1 C8 C9 -21.3(6) . . . . ? O3 S1 C8 C9 -152.4(5) . . . . ? C5 S1 C8 C9 93.6(6) . . . . ? O4 S1 C8 C13 159.6(5) . . . . ? O3 S1 C8 C13 28.5(6) . . . . ? C5 S1 C8 C13 -85.5(6) . . . . ? C13 C8 C9 C10 0.7(10) . . . . ? S1 C8 C9 C10 -178.3(5) . . . . ? C8 C9 C10 C11 0.1(10) . . . . ? C9 C10 C11 C12 0.1(10) . . . . ? C9 C10 C11 C14 176.2(6) . . . . ? O6 C14 C11 C12 170.3(6) . . . . ? O5 C14 C11 C12 -5.2(9) . . . . ? Ba1 C14 C11 C12 77.2(9) 2_666 . . . ? O6 C14 C11 C10 -5.9(9) . . . . ? O5 C14 C11 C10 178.6(6) . . . . ? Ba1 C14 C11 C10 -99.0(8) 2_666 . . . ? C10 C11 C12 C13 -1.0(10) . . . . ? C14 C11 C12 C13 -177.2(6) . . . . ? C11 C12 C13 C8 1.8(10) . . . . ? C9 C8 C13 C12 -1.7(10) . . . . ? S1 C8 C13 C12 177.4(5) . . . . ? Ba2 O2 C1 O1 64.9(19) . . . . ? Ba2 O2 C1 O1 -12.2(7) 2_676 . . . ? Ba2 O2 C1 C2 -116.1(15) . . . . ? Ba2 O2 C1 C2 166.8(5) 2_676 . . . ? Ba2 O2 C1 Ba2 77.1(15) . . . 2_676 ? Ba1 O1 C1 O2 -155.5(11) . . . . ? Ba2 O1 C1 O2 13.0(7) 2_676 . . . ? Ba1 O1 C1 C2 25.5(18) . . . . ? Ba2 O1 C1 C2 -166.0(5) 2_676 . . . ? Ba1 O1 C1 Ba2 -168.6(15) . . . 2_676 ? C3 C2 C1 O2 8.9(10) . . . . ? C7 C2 C1 O2 -172.6(7) . . . . ? C3 C2 C1 O1 -172.0(6) . . . . ? C7 C2 C1 O1 6.4(9) . . . . ? C3 C2 C1 Ba2 116.6(18) . . . 2_676 ? C7 C2 C1 Ba2 -65(2) . . . 2_676 ? C27 C26 C25 C24 -0.8(10) . . . . ? C27 C26 C25 C28 179.6(6) . . . . ? C23 C24 C25 C26 1.2(10) . . . . ? C23 C24 C25 C28 -179.3(6) . . . . ? C16 C17 C18 C19 0.0(10) . . . . ? C17 C18 C19 C20 0.0(10) . . . . ? C17 C18 C19 S2 -176.6(5) . . . . ? O10 S2 C19 C18 -29.7(7) . . . . ? O9 S2 C19 C18 -161.5(5) . . . . ? C22 S2 C19 C18 84.4(6) . . . . ? O10 S2 C19 C20 153.6(5) . . . . ? O9 S2 C19 C20 21.8(6) . . . . ? C22 S2 C19 C20 -92.3(6) . . . . ? C18 C19 C20 C21 0.3(11) . . . . ? S2 C19 C20 C21 176.9(5) . . . . ? C19 C20 C21 C16 -0.5(11) . . . . ? C20 C21 C16 C17 0.5(11) . . . . ? C20 C21 C16 C15 179.6(7) . . . . ? C18 C17 C16 C21 -0.2(10) . . . . ? C18 C17 C16 C15 -179.4(6) . . . . ? Ba2 O7 C15 O8 59(3) . . . . ? Ba2 O7 C15 O8 0.7(8) 2_676 . . . ? Ba2 O7 C15 C16 -124(2) . . . . ? Ba2 O7 C15 C16 178.2(6) 2_676 . . . ? Ba2 O7 C15 Ba2 58(2) . . . 2_676 ? Ba2 O8 C15 O7 -0.8(9) 2_676 . . . ? Ba2 O8 C15 C16 -178.3(5) 2_676 . . . ? C21 C16 C15 O7 -173.9(7) . . . . ? C17 C16 C15 O7 5.2(10) . . . . ? C21 C16 C15 O8 3.7(10) . . . . ? C17 C16 C15 O8 -177.1(6) . . . . ? C21 C16 C15 Ba2 -10(5) . . . 2_676 ? C17 C16 C15 Ba2 169(4) . . . 2_676 ? O10 S2 C22 C23 9.6(6) . . . . ? O9 S2 C22 C23 140.5(5) . . . . ? C19 S2 C22 C23 -105.6(6) . . . . ? O10 S2 C22 C27 -173.3(5) . . . . ? O9 S2 C22 C27 -42.4(6) . . . . ? C19 S2 C22 C27 71.5(6) . . . . ? C27 C22 C23 C24 -0.8(10) . . . . ? S2 C22 C23 C24 176.3(5) . . . . ? C25 C24 C23 C22 -0.4(10) . . . . ? C25 C26 C27 C22 -0.3(10) . . . . ? C23 C22 C27 C26 1.1(10) . . . . ? S2 C22 C27 C26 -176.0(5) . . . . ? Ba1 O11 C28 O12 -119.0(17) 2_666 . . . ? Ba1 O11 C28 O12 -11.9(7) 1_645 . . . ? Ba1 O11 C28 C25 65(2) 2_666 . . . ? Ba1 O11 C28 C25 171.6(5) 1_645 . . . ? Ba1 O11 C28 Ba1 -107.1(18) 2_666 . . 1_645 ? Ba2 O12 C28 O11 111.6(6) 2_766 . . . ? Ba1 O12 C28 O11 11.6(7) 1_645 . . . ? Ba2 O12 C28 C25 -72.0(6) 2_766 . . . ? Ba1 O12 C28 C25 -172.0(5) 1_645 . . . ? Ba2 O12 C28 Ba1 100.0(3) 2_766 . . 1_645 ? C26 C25 C28 O11 -7.3(9) . . . . ? C24 C25 C28 O11 173.2(6) . . . . ? C26 C25 C28 O12 175.9(6) . . . . ? C24 C25 C28 O12 -3.7(9) . . . . ? C26 C25 C28 Ba1 75(3) . . . 1_645 ? C24 C25 C28 Ba1 -105(3) . . . 1_645 ? C39 N3 C42 C43 -124.3(10) . . . . ? C40 N3 C42 C43 59.5(13) . . . . ? C39 N3 C40 C41 -108.4(11) . . . . ? C42 N3 C40 C41 67.9(12) . . . . ? Ba1 O15 C39 N3 -145.8(7) . . . . ? C42 N3 C39 O15 -2.6(14) . . . . ? C40 N3 C39 O15 173.7(9) . . . . ? C44 N4 C45 C46 97.6(11) . . . . ? C47 N4 C45 C46 -90.1(12) . . . . ? C44 N4 C47 C48 92.5(14) . . . . ? C45 N4 C47 C48 -79.5(14) . . . . ? Ba2 O16 C44 N4 173.6(7) . . . . ? C47 N4 C44 O16 -178.0(10) . . . . ? C45 N4 C44 O16 -5.9(16) . . . . ? Ba1 O14 C34 N2 -162.4(8) . . . . ? C35 N2 C34 O14 14.3(17) . . . . ? C37 N2 C34 O14 -177.0(10) . . . . ? C34 N2 C37 C38 -72(2) . . . . ? C35 N2 C37 C38 97(2) . . . . ? C34 N2 C35 C36 -87.7(14) . . . . ? C37 N2 C35 C36 102.6(14) . . . . ? Ba1 O13 C29 N1 -170.1(8) . . . . ? C30 N1 C29 O13 3(2) . . . . ? C32 N1 C29 O13 168.7(11) . . . . ? C29 N1 C32 C33 -106.6(14) . . . . ? C30 N1 C32 C33 59(2) . . . . ? C29 N1 C30 C31 -142.1(19) . . . . ? C32 N1 C30 C31 53(3) . . . . ? C34 O14 Ba1 O11 -80.8(7) . . . 2_666 ? C34 O14 Ba1 O1 136.5(7) . . . . ? C34 O14 Ba1 O6 -16.8(7) . . . 1_465 ? C34 O14 Ba1 O13 -150.1(7) . . . . ? C34 O14 Ba1 O15 57.8(7) . . . . ? C34 O14 Ba1 O11 -2.2(8) . . . 1_465 ? C34 O14 Ba1 O5 -178.6(6) . . . 2_666 ? C34 O14 Ba1 O12 72.1(7) . . . 1_465 ? C34 O14 Ba1 O6 -107.3(7) . . . 2_666 ? C34 O14 Ba1 C28 39.4(8) . . . 1_465 ? C34 O14 Ba1 C14 -141.5(6) . . . 2_666 ? C1 O1 Ba1 O14 2.3(15) . . . . ? Ba2 O1 Ba1 O14 -166.30(16) 2_676 . . . ? C1 O1 Ba1 O11 -70.4(15) . . . 2_666 ? Ba2 O1 Ba1 O11 121.00(19) 2_676 . . 2_666 ? C1 O1 Ba1 O6 75.6(15) . . . 1_465 ? Ba2 O1 Ba1 O6 -93.0(3) 2_676 . . 1_465 ? C1 O1 Ba1 O13 -72.2(15) . . . . ? Ba2 O1 Ba1 O13 119.23(18) 2_676 . . . ? C1 O1 Ba1 O15 67.7(15) . . . . ? Ba2 O1 Ba1 O15 -100.89(16) 2_676 . . . ? C1 O1 Ba1 O11 157.4(14) . . . 1_465 ? Ba2 O1 Ba1 O11 -11.15(19) 2_676 . . 1_465 ? C1 O1 Ba1 O5 -151.0(15) . . . 2_666 ? Ba2 O1 Ba1 O5 40.38(13) 2_676 . . 2_666 ? C1 O1 Ba1 O12 142.0(15) . . . 1_465 ? Ba2 O1 Ba1 O12 -26.61(12) 2_676 . . 1_465 ? C1 O1 Ba1 O6 -137.3(14) . . . 2_666 ? Ba2 O1 Ba1 O6 54.11(16) 2_676 . . 2_666 ? C1 O1 Ba1 C28 151.6(15) . . . 1_465 ? Ba2 O1 Ba1 C28 -16.98(16) 2_676 . . 1_465 ? C1 O1 Ba1 C14 -138.5(15) . . . 2_666 ? Ba2 O1 Ba1 C14 52.97(15) 2_676 . . 2_666 ? C29 O13 Ba1 O14 120.3(8) . . . . ? C29 O13 Ba1 O11 34.4(7) . . . 2_666 ? C29 O13 Ba1 O1 -146.8(8) . . . . ? C29 O13 Ba1 O6 51.9(8) . . . 1_465 ? C29 O13 Ba1 O15 155.2(7) . . . . ? C29 O13 Ba1 O11 -35.2(8) . . . 1_465 ? C29 O13 Ba1 O5 -76.5(7) . . . 2_666 ? C29 O13 Ba1 O12 -99.0(7) . . . 1_465 ? C29 O13 Ba1 O6 -30.6(7) . . . 2_666 ? C29 O13 Ba1 C28 -66.6(8) . . . 1_465 ? C29 O13 Ba1 C14 -53.7(7) . . . 2_666 ? C39 O15 Ba1 O14 87.3(6) . . . . ? C39 O15 Ba1 O11 142.4(5) . . . 2_666 ? C39 O15 Ba1 O1 -5.9(5) . . . . ? C39 O15 Ba1 O6 178.0(6) . . . 1_465 ? C39 O15 Ba1 O13 50.1(6) . . . . ? C39 O15 Ba1 O11 -122.3(5) . . . 1_465 ? C39 O15 Ba1 O5 -53.8(6) . . . 2_666 ? C39 O15 Ba1 O12 -82.4(6) . . . 1_465 ? C39 O15 Ba1 O6 -116.9(6) . . . 2_666 ? C39 O15 Ba1 C28 -102.0(6) . . . 1_465 ? C39 O15 Ba1 C14 -67.7(7) . . . 2_666 ? C15 O7 Ba2 O12 123(2) . . . 2_766 ? Ba2 O7 Ba2 O12 -178.11(16) 2_676 . . 2_766 ? C15 O7 Ba2 O8 -69(2) . . . 2_676 ? Ba2 O7 Ba2 O8 -10.3(3) 2_676 . . 2_676 ? C15 O7 Ba2 O16 46(2) . . . . ? Ba2 O7 Ba2 O16 104.4(2) 2_676 . . . ? C15 O7 Ba2 O5 159(2) . . . 1_565 ? Ba2 O7 Ba2 O5 -142.59(15) 2_676 . . 1_565 ? C15 O7 Ba2 O2 -1(2) . . . . ? Ba2 O7 Ba2 O2 57.27(13) 2_676 . . . ? C15 O7 Ba2 O1 -157(2) . . . 2_676 ? Ba2 O7 Ba2 O1 -98.22(13) 2_676 . . 2_676 ? C15 O7 Ba2 O2 -111(2) . . . 2_676 ? Ba2 O7 Ba2 O2 -52.76(12) 2_676 . . 2_676 ? C15 O7 Ba2 O7 -59(2) . . . 2_676 ? Ba2 O7 Ba2 O7 0.000(2) 2_676 . . 2_676 ? C15 O7 Ba2 C15 -63(2) . . . 2_676 ? Ba2 O7 Ba2 C15 -4.3(2) 2_676 . . 2_676 ? C15 O7 Ba2 C1 -134(2) . . . 2_676 ? Ba2 O7 Ba2 C1 -75.54(15) 2_676 . . 2_676 ? C15 O7 Ba2 Ba2 -59(2) . . . 2_676 ? C44 O16 Ba2 O12 118.8(7) . . . 2_766 ? C44 O16 Ba2 O7 -170.9(7) . . . . ? C44 O16 Ba2 O8 -29.1(7) . . . 2_676 ? C44 O16 Ba2 O5 51.9(7) . . . 1_565 ? C44 O16 Ba2 O2 -128.4(7) . . . . ? C44 O16 Ba2 O1 51.5(8) . . . 2_676 ? C44 O16 Ba2 O2 -53.1(9) . . . 2_676 ? C44 O16 Ba2 O7 -68.2(7) . . . 2_676 ? C44 O16 Ba2 C15 -48.7(7) . . . 2_676 ? C44 O16 Ba2 C1 8.9(10) . . . 2_676 ? C44 O16 Ba2 Ba2 -107.9(7) . . . 2_676 ? C1 O2 Ba2 O12 164.6(16) . . . 2_766 ? Ba2 O2 Ba2 O12 -117.36(12) 2_676 . . 2_766 ? C1 O2 Ba2 O7 -136.3(16) . . . . ? Ba2 O2 Ba2 O7 -58.20(14) 2_676 . . . ? C1 O2 Ba2 O8 6.1(16) . . . 2_676 ? Ba2 O2 Ba2 O8 84.19(15) 2_676 . . 2_676 ? C1 O2 Ba2 O16 79.3(16) . . . . ? Ba2 O2 Ba2 O16 157.43(18) 2_676 . . . ? C1 O2 Ba2 O5 80.1(16) . . . 1_565 ? Ba2 O2 Ba2 O5 158.2(3) 2_676 . . 1_565 ? C1 O2 Ba2 O1 -100.5(16) . . . 2_676 ? Ba2 O2 Ba2 O1 -22.4(2) 2_676 . . 2_676 ? C1 O2 Ba2 O2 -78.1(16) . . . 2_676 ? Ba2 O2 Ba2 O2 0.0 2_676 . . 2_676 ? C1 O2 Ba2 O7 -26.4(16) . . . 2_676 ? Ba2 O2 Ba2 O7 51.68(12) 2_676 . . 2_676 ? C1 O2 Ba2 C15 -9.3(16) . . . 2_676 ? Ba2 O2 Ba2 C15 68.82(16) 2_676 . . 2_676 ? C1 O2 Ba2 C1 -84.7(16) . . . 2_676 ? Ba2 O2 Ba2 C1 -6.6(2) 2_676 . . 2_676 ? C1 O2 Ba2 Ba2 -78.1(16) . . . 2_676 ? _diffrn_measured_fraction_theta_max 0.98 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.98 _refine_diff_density_max 2.153 _refine_diff_density_min -0.988 _refine_diff_density_rms 0.187 data_CASBBA _database_code_depnum_ccdc_archive 'CCDC 850220' #TrackingRef 'CCDC850219-850221.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common CASBBA _chemical_melting_point ? _chemical_formula_moiety 'C20 H22 Ca N2 O8 S, C3 H7 N O' _chemical_formula_sum 'C23 H29 Ca N3 O9 S' _chemical_formula_weight 563.633 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.3641 1.2855 '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_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 8.7220(3) _cell_length_b 27.5302(8) _cell_length_c 11.2194(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.284(3) _cell_angle_gamma 90.00 _cell_volume 2572.31(13) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9156 _cell_measurement_theta_min 2.12 _cell_measurement_theta_max 27.60 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.455 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 3.361 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.469 _exptl_absorpt_correction_T_max 0.715 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-58' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\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 7612 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_sigmaI/netI 0.0433 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 4.43 _diffrn_reflns_theta_max 67.70 _reflns_number_total 4407 _reflns_number_gt 3315 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0500P)^2^+0.4832P] 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 4407 _refine_ls_number_parameters 340 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0591 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.1045 _refine_ls_wR_factor_gt 0.0936 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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 Ca1 Ca 0.48428(5) 0.499882(17) 0.24585(4) 0.01654(13) Uani 1 1 d . . . S1 S 0.80002(7) 0.74928(2) 0.19460(5) 0.01763(15) Uani 1 1 d . . . O7 O 0.7296(2) 0.54053(7) 0.26840(16) 0.0262(4) Uani 1 1 d . . . O1 O 0.3780(2) 0.54239(6) 0.05858(15) 0.0208(4) Uani 1 1 d . . . O8 O 0.2466(2) 0.45507(6) 0.20842(17) 0.0264(4) Uani 1 1 d . . . O5 O 0.4178(2) 0.55688(6) 0.37611(15) 0.0213(4) Uani 1 1 d . . . C18 C 0.1354(3) 0.42938(10) 0.2223(2) 0.0267(6) Uani 1 1 d . . . H3 H 0.0962 0.4049 0.1642 0.032 Uiso 1 1 calc R . . O9 O 0.8876(3) 0.15888(8) 0.5560(2) 0.0444(5) Uani 1 1 d . . . C12 C 0.5146(3) 0.86621(9) 0.1487(2) 0.0208(5) Uani 1 1 d . . . H25 H 0.4532 0.8816 0.1925 0.025 Uiso 1 1 calc R . . C4 C 0.7265(3) 0.67174(9) 0.0347(2) 0.0197(5) Uani 1 1 d . . . H6AA H 0.8095 0.6822 0.0046 0.024 Uiso 1 1 calc R . . C7 C 0.4791(3) 0.64026(9) 0.1265(2) 0.0203(5) Uani 1 1 d . . . H18 H 0.3979 0.6293 0.1580 0.024 Uiso 1 1 calc R . . C13 C 0.5952(3) 0.82351(9) 0.1945(2) 0.0200(5) Uani 1 1 d . . . H8AA H 0.5865 0.8098 0.2680 0.024 Uiso 1 1 calc R . . C6 C 0.5594(3) 0.68295(9) 0.1710(2) 0.0211(5) Uani 1 1 d . . . H108 H 0.5300 0.7014 0.2301 0.025 Uiso 1 1 calc R . . C9 C 0.7012(3) 0.82068(9) 0.0180(2) 0.0226(5) Uani 1 1 d . . . H107 H 0.7637 0.8054 -0.0251 0.027 Uiso 1 1 calc R . . O6 O 0.57499(19) 0.44493(6) 0.12416(15) 0.0207(4) Uani 1 1 d . . . C3 C 0.6422(3) 0.62972(9) -0.0111(2) 0.0194(5) Uani 1 1 d . . . H0BA H 0.6679 0.6121 -0.0733 0.023 Uiso 1 1 calc R . . N1 N 0.9367(2) 0.56598(8) 0.20132(19) 0.0229(5) Uani 1 1 d . . . C15 C 0.8099(3) 0.53870(9) 0.1933(2) 0.0232(5) Uani 1 1 d . . . H2BA H 0.7784 0.5167 0.1275 0.028 Uiso 1 1 calc R . . C11 C 0.5254(3) 0.88612(8) 0.0372(2) 0.0173(5) Uani 1 1 d . . . N3 N 0.7802(3) 0.23285(9) 0.5738(2) 0.0291(5) Uani 1 1 d . . . C16 C 1.0266(4) 0.56227(11) 0.1113(3) 0.0366(7) Uani 1 1 d . . . H16A H 0.9772 0.5385 0.0492 0.055 Uiso 1 1 calc R . . H16B H 1.1350 0.5526 0.1534 0.055 Uiso 1 1 calc R . . H16C H 1.0271 0.5932 0.0720 0.055 Uiso 1 1 calc R . . N2 N 0.0692(2) 0.43424(8) 0.31309(19) 0.0238(5) Uani 1 1 d . . . C22 C 0.6910(4) 0.21656(13) 0.6558(3) 0.0401(7) Uani 1 1 d . . . H4A H 0.6882 0.1817 0.6561 0.060 Uiso 1 1 calc R . . H4B H 0.5835 0.2290 0.6270 0.060 Uiso 1 1 calc R . . H4C H 0.7421 0.2281 0.7388 0.060 Uiso 1 1 calc R . . C17 C 0.9914(4) 0.60178(11) 0.2988(3) 0.0371(7) Uani 1 1 d . . . H17A H 0.9198 0.6024 0.3493 0.056 Uiso 1 1 calc R . . H17B H 0.9932 0.6332 0.2621 0.056 Uiso 1 1 calc R . . H17C H 1.0975 0.5935 0.3499 0.056 Uiso 1 1 calc R . . C2 C 0.5196(3) 0.61350(8) 0.0346(2) 0.0169(5) Uani 1 1 d . . . C21 C 0.8724(3) 0.20239(11) 0.5328(3) 0.0324(6) Uani 1 1 d . . . H2 H 0.9299 0.2153 0.4823 0.039 Uiso 1 1 calc R . . C1 C 0.4334(3) 0.56639(9) -0.0143(2) 0.0173(5) Uani 1 1 d . . . C10 C 0.6183(3) 0.86304(9) -0.0277(2) 0.0214(5) Uani 1 1 d . . . H26 H 0.6249 0.8762 -0.1024 0.026 Uiso 1 1 calc R . . C19 C 0.1245(4) 0.47137(11) 0.4085(3) 0.0342(7) Uani 1 1 d . . . H0A1 H 0.2077 0.4902 0.3908 0.051 Uiso 1 1 calc R . . H0A2 H 0.1658 0.4562 0.4887 0.051 Uiso 1 1 calc R . . H0A3 H 0.0364 0.4922 0.4090 0.051 Uiso 1 1 calc R . . C20 C -0.0587(4) 0.40264(13) 0.3236(3) 0.0419(8) Uani 1 1 d . . . H1A H -0.0845 0.3798 0.2558 0.063 Uiso 1 1 calc R . . H1B H -0.1519 0.4217 0.3206 0.063 Uiso 1 1 calc R . . H1C H -0.0246 0.3854 0.4014 0.063 Uiso 1 1 calc R . . O4 O 0.6005(2) 0.45893(6) 0.43259(15) 0.0229(4) Uani 1 1 d . . . C8 C 0.6889(3) 0.80151(8) 0.1294(2) 0.0184(5) Uani 1 1 d . . . C5 C 0.6851(3) 0.69799(8) 0.1263(2) 0.0172(5) Uani 1 1 d . . . O3 O 0.94514(19) 0.74898(6) 0.15836(16) 0.0235(4) Uani 1 1 d . . . O2 O 0.8114(2) 0.74874(6) 0.32532(15) 0.0228(4) Uani 1 1 d . . . C14 C 0.5594(3) 0.43341(9) 0.5104(2) 0.0173(5) Uani 1 1 d . . . C23 C 0.7851(4) 0.28422(12) 0.5533(4) 0.0522(9) Uani 1 1 d . . . H11A H 0.8542 0.2908 0.5028 0.078 Uiso 1 1 calc R . . H11B H 0.8254 0.3005 0.6321 0.078 Uiso 1 1 calc R . . H11C H 0.6788 0.2957 0.5114 0.078 Uiso 1 1 calc R . . 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 Ca1 0.0235(3) 0.0158(2) 0.0125(2) -0.00127(17) 0.00861(18) -0.00320(18) S1 0.0213(3) 0.0159(3) 0.0156(3) -0.0001(2) 0.0053(2) -0.0004(2) O7 0.0247(9) 0.0319(10) 0.0238(9) -0.0015(8) 0.0102(7) -0.0084(8) O1 0.0260(9) 0.0209(9) 0.0172(8) 0.0020(7) 0.0088(7) -0.0042(7) O8 0.0273(10) 0.0256(10) 0.0302(10) -0.0011(8) 0.0145(8) -0.0061(8) O5 0.0313(9) 0.0187(9) 0.0149(8) -0.0033(7) 0.0085(7) 0.0001(7) C18 0.0296(14) 0.0260(14) 0.0244(13) -0.0045(11) 0.0080(11) -0.0055(11) O9 0.0506(13) 0.0338(12) 0.0497(14) -0.0051(10) 0.0161(10) 0.0079(10) C12 0.0283(13) 0.0183(12) 0.0194(12) -0.0013(10) 0.0125(10) 0.0003(10) C4 0.0230(12) 0.0192(12) 0.0192(12) -0.0003(10) 0.0099(10) -0.0015(10) C7 0.0232(12) 0.0207(12) 0.0204(12) -0.0005(10) 0.0116(10) -0.0011(10) C13 0.0289(13) 0.0184(12) 0.0158(12) 0.0015(10) 0.0113(10) -0.0011(10) C6 0.0243(13) 0.0225(13) 0.0188(12) -0.0033(10) 0.0101(10) 0.0008(10) C9 0.0299(13) 0.0208(13) 0.0206(13) -0.0032(10) 0.0130(10) 0.0014(10) O6 0.0281(9) 0.0202(9) 0.0159(8) -0.0046(7) 0.0100(7) -0.0033(7) C3 0.0267(13) 0.0197(12) 0.0136(11) -0.0016(10) 0.0086(9) 0.0005(10) N1 0.0217(11) 0.0240(11) 0.0240(11) 0.0034(9) 0.0084(9) -0.0019(9) C15 0.0272(13) 0.0215(13) 0.0198(12) 0.0014(10) 0.0051(10) -0.0014(10) C11 0.0222(12) 0.0146(12) 0.0154(12) -0.0011(9) 0.0060(9) -0.0025(9) N3 0.0261(12) 0.0289(12) 0.0314(13) -0.0022(10) 0.0069(9) -0.0009(9) C16 0.0372(16) 0.0375(17) 0.0444(18) 0.0066(14) 0.0262(14) 0.0027(13) N2 0.0218(11) 0.0293(12) 0.0220(11) 0.0000(9) 0.0091(9) -0.0029(9) C22 0.0331(16) 0.055(2) 0.0359(17) -0.0099(15) 0.0163(13) -0.0068(14) C17 0.0366(16) 0.0374(17) 0.0367(17) -0.0059(14) 0.0099(13) -0.0121(13) C2 0.0222(12) 0.0163(12) 0.0127(11) 0.0022(9) 0.0058(9) 0.0026(9) C21 0.0255(14) 0.0440(19) 0.0280(15) 0.0003(13) 0.0085(11) 0.0008(12) C1 0.0178(11) 0.0157(12) 0.0180(12) 0.0013(10) 0.0047(9) 0.0029(9) C10 0.0319(13) 0.0207(13) 0.0145(12) 0.0009(10) 0.0113(10) -0.0003(10) C19 0.0471(17) 0.0339(16) 0.0259(14) -0.0056(12) 0.0173(13) -0.0027(13) C20 0.0355(17) 0.056(2) 0.0383(17) -0.0003(15) 0.0171(14) -0.0176(15) O4 0.0320(10) 0.0200(9) 0.0179(8) 0.0017(7) 0.0095(7) -0.0027(7) C8 0.0250(12) 0.0139(11) 0.0170(12) -0.0017(10) 0.0072(9) -0.0005(9) C5 0.0208(12) 0.0153(11) 0.0145(11) 0.0006(9) 0.0040(9) 0.0022(9) O3 0.0193(9) 0.0244(9) 0.0268(9) -0.0006(8) 0.0070(7) -0.0012(7) O2 0.0286(9) 0.0223(9) 0.0151(8) -0.0005(7) 0.0029(7) -0.0021(7) C14 0.0187(11) 0.0167(12) 0.0167(12) -0.0002(10) 0.0053(9) 0.0042(9) C23 0.045(2) 0.0339(17) 0.067(2) 0.0065(17) 0.0011(17) 0.0068(15) _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 Ca1 O6 2.3282(17) . ? Ca1 O4 2.3295(17) . ? Ca1 O5 2.3319(17) . ? Ca1 O8 2.3405(17) . ? Ca1 O1 2.3421(17) . ? Ca1 O7 2.3605(17) . ? S1 O3 1.4399(17) . ? S1 O2 1.4404(17) . ? S1 C8 1.767(2) . ? S1 C5 1.769(2) . ? O7 C15 1.247(3) . ? O1 C1 1.254(3) . ? O8 C18 1.247(3) . ? O5 C14 1.257(3) 3_666 ? C18 N2 1.319(3) . ? O9 C21 1.225(4) . ? C12 C13 1.387(3) . ? C12 C11 1.395(3) . ? C4 C3 1.385(3) . ? C4 C5 1.389(3) . ? C7 C6 1.383(4) . ? C7 C2 1.395(3) . ? C13 C8 1.387(3) . ? C6 C5 1.397(3) . ? C9 C10 1.387(4) . ? C9 C8 1.390(3) . ? O6 C1 1.253(3) 3_665 ? C3 C2 1.390(3) . ? N1 C15 1.318(3) . ? N1 C17 1.444(4) . ? N1 C16 1.455(3) . ? C11 C10 1.393(3) . ? C11 C14 1.514(3) 2_655 ? N3 C21 1.335(4) . ? N3 C23 1.435(4) . ? N3 C22 1.442(4) . ? N2 C20 1.446(3) . ? N2 C19 1.455(3) . ? C2 C1 1.517(3) . ? C1 O6 1.253(3) 3_665 ? O4 C14 1.253(3) . ? C14 O5 1.258(3) 3_666 ? C14 C11 1.514(3) 2_645 ? 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 O6 Ca1 O4 94.59(6) . . ? O6 Ca1 O5 174.78(6) . . ? O4 Ca1 O5 83.38(6) . . ? O6 Ca1 O8 89.40(6) . . ? O4 Ca1 O8 91.82(6) . . ? O5 Ca1 O8 95.46(6) . . ? O6 Ca1 O1 84.93(6) . . ? O4 Ca1 O1 177.61(6) . . ? O5 Ca1 O1 96.90(6) . . ? O8 Ca1 O1 90.51(6) . . ? O6 Ca1 O7 85.17(6) . . ? O4 Ca1 O7 89.70(6) . . ? O5 Ca1 O7 90.00(6) . . ? O8 Ca1 O7 174.46(7) . . ? O1 Ca1 O7 87.93(6) . . ? O3 S1 O2 119.15(10) . . ? O3 S1 C8 107.93(11) . . ? O2 S1 C8 107.04(11) . . ? O3 S1 C5 107.80(11) . . ? O2 S1 C5 106.96(11) . . ? C8 S1 C5 107.44(11) . . ? C15 O7 Ca1 125.58(17) . . ? C1 O1 Ca1 136.17(15) . . ? C18 O8 Ca1 163.08(18) . . ? C14 O5 Ca1 141.58(15) 3_666 . ? O8 C18 N2 125.1(2) . . ? C13 C12 C11 120.2(2) . . ? C3 C4 C5 118.8(2) . . ? C6 C7 C2 120.2(2) . . ? C8 C13 C12 119.2(2) . . ? C7 C6 C5 119.3(2) . . ? C10 C9 C8 118.7(2) . . ? C1 O6 Ca1 143.93(15) 3_665 . ? C4 C3 C2 120.9(2) . . ? C15 N1 C17 121.5(2) . . ? C15 N1 C16 121.8(2) . . ? C17 N1 C16 116.7(2) . . ? O7 C15 N1 124.0(2) . . ? C10 C11 C12 119.6(2) . . ? C10 C11 C14 120.4(2) . 2_655 ? C12 C11 C14 119.9(2) . 2_655 ? C21 N3 C23 121.0(3) . . ? C21 N3 C22 121.3(3) . . ? C23 N3 C22 117.1(3) . . ? C18 N2 C20 121.8(2) . . ? C18 N2 C19 120.9(2) . . ? C20 N2 C19 117.2(2) . . ? C3 C2 C7 119.6(2) . . ? C3 C2 C1 119.6(2) . . ? C7 C2 C1 120.7(2) . . ? O9 C21 N3 125.4(3) . . ? O6 C1 O1 126.1(2) 3_665 . ? O6 C1 C2 116.5(2) 3_665 . ? O1 C1 C2 117.4(2) . . ? C9 C10 C11 120.7(2) . . ? C14 O4 Ca1 139.45(15) . . ? C13 C8 C9 121.5(2) . . ? C13 C8 S1 118.32(18) . . ? C9 C8 S1 120.13(19) . . ? C4 C5 C6 121.1(2) . . ? C4 C5 S1 119.83(18) . . ? C6 C5 S1 119.01(18) . . ? O4 C14 O5 126.5(2) . 3_666 ? O4 C14 C11 116.6(2) . 2_645 ? O5 C14 C11 117.0(2) 3_666 2_645 ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 67.70 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 0.297 _refine_diff_density_min -0.361 _refine_diff_density_rms 0.059 data_SrSBBA _database_code_depnum_ccdc_archive 'CCDC 850221' #TrackingRef 'CCDC850219-850221.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common SrSBBA _chemical_melting_point ? _chemical_formula_moiety 'C80 H76 N8 O36 S4 Sr5' _chemical_formula_sum 'C80 H76 N8 O36 S4 Sr5' _chemical_formula_weight 2291.87 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.9492(9) _cell_length_b 15.6692(13) _cell_length_c 15.9071(13) _cell_angle_alpha 60.919(9) _cell_angle_beta 72.626(6) _cell_angle_gamma 88.389(6) _cell_volume 2871.2(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(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 0.28 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1154 _exptl_absorpt_coefficient_mu 4.247 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.465 _exptl_absorpt_correction_T_max 0.712 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-58' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\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 19525 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_sigmaI/netI 0.0471 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 73.36 _reflns_number_total 11542 _reflns_number_gt 8511 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1491P)^2^+7.1816P] 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 10945 _refine_ls_number_parameters 527 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0990 _refine_ls_R_factor_gt 0.0825 _refine_ls_wR_factor_ref 0.2534 _refine_ls_wR_factor_gt 0.2336 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.116 _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 1.0568(5) 0.1058(5) 0.7266(5) 0.0428(14) Uani 1 1 d . . . C2 C 0.9622(5) 0.1407(5) 0.7003(5) 0.0419(14) Uani 1 1 d . . . C3 C 0.8697(5) 0.0793(5) 0.7545(5) 0.0434(14) Uani 1 1 d . . . H3 H 0.8651 0.0169 0.8096 0.052 Uiso 1 1 calc R . . C4 C 0.7842(5) 0.1107(6) 0.7266(5) 0.0462(15) Uani 1 1 d . . . H4 H 0.7225 0.0695 0.7612 0.055 Uiso 1 1 calc R . . C5 C 0.7933(5) 0.2058(6) 0.6456(6) 0.0495(17) Uani 1 1 d . . . C6 C 0.8834(6) 0.2689(6) 0.5925(6) 0.0524(17) Uani 1 1 d . . . H6 H 0.8874 0.3325 0.5394 0.063 Uiso 1 1 calc R . . C7 C 0.9686(6) 0.2348(6) 0.6208(6) 0.0525(17) Uani 1 1 d . . . H7 H 1.0304 0.2760 0.5858 0.063 Uiso 1 1 calc R . . C8 C 0.6909(5) 0.1935(6) 0.5279(5) 0.0467(16) Uani 1 1 d . . . C9 C 0.6223(5) 0.1119(6) 0.5636(5) 0.0507(17) Uani 1 1 d . . . H9 H 0.5721 0.0852 0.6269 0.061 Uiso 1 1 calc R . . C10 C 0.6308(6) 0.0714(6) 0.5017(5) 0.0516(17) Uani 1 1 d . . . H10 H 0.5844 0.0175 0.5232 0.062 Uiso 1 1 calc R . . C11 C 0.7079(5) 0.1099(6) 0.4072(6) 0.0506(16) Uani 1 1 d . . . C12 C 0.7729(6) 0.1899(6) 0.3755(5) 0.0512(17) Uani 1 1 d . . . H12 H 0.8234 0.2160 0.3125 0.061 Uiso 1 1 calc R . . C13 C 0.7673(6) 0.2348(7) 0.4336(6) 0.0560(18) Uani 1 1 d . . . H13 H 0.8126 0.2900 0.4105 0.067 Uiso 1 1 calc R . . C14 C 0.7178(6) 0.0590(6) 0.3472(6) 0.056(2) Uani 1 1 d . . . C15 C 0.5753(7) -0.2336(8) 0.4483(7) 0.074(3) Uani 1 1 d . . . H15 H 0.5696 -0.1832 0.4638 0.089 Uiso 1 1 calc R . . C16 C 0.4537(9) -0.3416(9) 0.6144(9) 0.095(3) Uiso 1 1 d . . . H16A H 0.4549 -0.2858 0.6240 0.142 Uiso 1 1 calc R . . H16B H 0.4720 -0.3965 0.6670 0.142 Uiso 1 1 calc R . . H16C H 0.3867 -0.3587 0.6174 0.142 Uiso 1 1 calc R . . C17 C 0.5274(10) -0.3994(9) 0.4967(10) 0.107(4) Uani 1 1 d . . . H17A H 0.5831 -0.3821 0.4358 0.160 Uiso 1 1 calc R . . H17B H 0.4651 -0.4108 0.4872 0.160 Uiso 1 1 calc R . . H17C H 0.5368 -0.4582 0.5524 0.160 Uiso 1 1 calc R . . C18 C 0.5593(17) -0.0497(16) 0.1399(17) 0.159(7) Uiso 1 1 d . . . C19 C 0.4515(14) -0.0840(13) 0.0463(14) 0.129(5) Uiso 1 1 d . . . C20 C 0.8328(12) 0.3736(12) 0.0405(13) 0.118(4) Uiso 1 1 d . . . H20 H 0.8731 0.3844 -0.0230 0.141 Uiso 1 1 calc R . . C21 C 0.6909(16) 0.4086(16) 0.1415(16) 0.169(8) Uiso 1 1 d . . . H21A H 0.7228 0.3809 0.1931 0.254 Uiso 1 1 calc R . . H21B H 0.6368 0.3611 0.1574 0.254 Uiso 1 1 calc R . . H21C H 0.6641 0.4667 0.1386 0.254 Uiso 1 1 calc R . . C23 C 0.8506(5) 0.1514(5) -0.0310(5) 0.0406(13) Uani 1 1 d . . . C24 C 0.7745(5) 0.2207(5) -0.0601(5) 0.0407(14) Uani 1 1 d . . . C25 C 0.7022(6) 0.2342(6) 0.0117(6) 0.0517(17) Uani 1 1 d . . . H25 H 0.7015 0.2023 0.0788 0.062 Uiso 1 1 calc R . . C26 C 0.6313(6) 0.2950(6) -0.0163(6) 0.0538(17) Uani 1 1 d . . . H26 H 0.5820 0.3038 0.0319 0.065 Uiso 1 1 calc R . . C27 C 0.6332(5) 0.3430(5) -0.1164(6) 0.0442(15) Uani 1 1 d . . . C28 C 0.7055(5) 0.3307(5) -0.1896(5) 0.0465(15) Uani 1 1 d . . . H28 H 0.7056 0.3625 -0.2565 0.056 Uiso 1 1 calc R . . C29 C 0.7772(5) 0.2706(5) -0.1617(5) 0.0463(15) Uani 1 1 d . . . H29 H 0.8275 0.2631 -0.2104 0.056 Uiso 1 1 calc R . . C30 C 0.4364(5) 0.3389(5) -0.1238(6) 0.0477(16) Uani 1 1 d . . . C31 C 0.3629(6) 0.2957(7) -0.0278(7) 0.059(2) Uani 1 1 d . . . H31 H 0.3699 0.3077 0.0220 0.070 Uiso 1 1 calc R . . C32 C 0.2797(5) 0.2347(6) -0.0078(6) 0.0532(18) Uani 1 1 d . . . H32 H 0.2288 0.2077 0.0551 0.064 Uiso 1 1 calc R . . C33 C 0.2711(5) 0.2133(5) -0.0807(5) 0.0413(14) Uani 1 1 d . . . C34 C 0.3469(6) 0.2550(6) -0.1744(6) 0.0554(18) Uani 1 1 d . . . H34 H 0.3421 0.2409 -0.2236 0.067 Uiso 1 1 calc R . . C35 C 0.4292(6) 0.3172(6) -0.1953(6) 0.0559(18) Uani 1 1 d . . . H35 H 0.4800 0.3444 -0.2583 0.067 Uiso 1 1 calc R . . C36 C 0.1790(5) 0.1453(4) -0.0556(5) 0.0392(13) Uani 1 1 d . . . C39 C 0.7574(18) 0.5222(17) -0.0518(17) 0.180(8) Uiso 1 1 d . . . H39A H 0.6934 0.5446 -0.0354 0.269 Uiso 1 1 calc R . . H39B H 0.7615 0.5040 -0.1022 0.269 Uiso 1 1 calc R . . H39C H 0.8115 0.5741 -0.0779 0.269 Uiso 1 1 calc R . . C41 C 1.0717(19) 0.3621(18) -0.1241(19) 0.175(8) Uiso 1 1 d . . . H41 H 1.0930 0.4039 -0.1051 0.210 Uiso 1 1 calc R . . C42 C 1.0855(15) 0.3312(14) -0.2549(15) 0.151(6) Uiso 1 1 d . . . H42D H 1.0347 0.3637 -0.2839 0.226 Uiso 1 1 calc R . . H43E H 1.0564 0.2659 -0.1996 0.226 Uiso 1 1 calc R . . H42E H 1.1404 0.3274 -0.3059 0.226 Uiso 1 1 calc R . . C43 C 1.1979(17) 0.4687(15) -0.2984(16) 0.191(9) Uiso 1 1 d D . . H43A H 1.2512 0.4453 -0.3326 0.286 Uiso 1 1 calc R . . H43B H 1.2256 0.5017 -0.2717 0.286 Uiso 1 1 calc R . . H43C H 1.1665 0.5140 -0.3458 0.286 Uiso 1 1 calc R . . C44 C 1.087(3) 0.207(3) 0.230(3) 0.33(2) Uiso 1 1 d . . . H100 H 1.1310 0.2163 0.2599 0.499 Uiso 1 1 calc R . . N2 N 0.7665(10) 0.4349(9) 0.0417(9) 0.121(4) Uani 1 1 d . . . N3 N 0.5230(5) -0.3181(6) 0.5190(5) 0.0655(19) Uani 1 1 d . . . N4 N 0.5206(12) -0.0144(13) 0.0600(11) 0.158(6) Uani 1 1 d . . . N5 N 1.1240(9) 0.3873(8) -0.2171(9) 0.103(3) Uiso 1 1 d D . . O1 O 1.1403(4) 0.1584(4) 0.6648(4) 0.0653(16) Uani 1 1 d . . . O2 O 1.0489(3) 0.0256(3) 0.8083(3) 0.0389(9) Uani 1 1 d . . . O3 O 0.5952(4) 0.2003(6) 0.6924(5) 0.0734(19) Uani 1 1 d . . . O4 O 0.7062(5) 0.3504(5) 0.5423(5) 0.0745(19) Uani 1 1 d . . . O5 O 0.7956(4) 0.0858(4) 0.2706(4) 0.0595(14) Uani 1 1 d . . . O6 O 0.6477(6) -0.0070(5) 0.3723(6) 0.0837(19) Uiso 1 1 d . . . O7 O 1.0280(8) 0.1049(8) 0.2806(8) 0.127(3) Uiso 1 1 d . . . O8 O 1.0765(12) 0.3122(12) 0.1141(12) 0.181(5) Uiso 1 1 d . . . O9 O 0.8466(6) 0.3035(6) 0.1152(6) 0.097(2) Uani 1 1 d . . . O10 O 0.6323(4) -0.2118(4) 0.3619(4) 0.0577(13) Uani 1 1 d . . . O12 O 0.6073(7) -0.0060(7) 0.1550(7) 0.103(2) Uiso 1 1 d . . . O13 O 1.0047(6) 0.3010(6) -0.0567(7) 0.093(2) Uiso 1 1 d . . . O14 O 0.8489(3) 0.1072(3) 0.0611(3) 0.0431(10) Uani 1 1 d . . . O15 O 0.9117(4) 0.1395(4) -0.0968(4) 0.0590(14) Uani 1 1 d . . . O16 O 0.5778(4) 0.4861(4) -0.2591(5) 0.0705(18) Uani 1 1 d . . . O17 O 0.5106(4) 0.4602(5) -0.0842(6) 0.080(2) Uani 1 1 d . . . O18 O 0.1054(3) 0.1257(4) 0.0207(4) 0.0462(11) Uani 1 1 d . . . O19 O 0.1823(3) 0.1141(4) -0.1161(3) 0.0429(10) Uani 1 1 d . . . S1 S 0.68741(15) 0.24587(17) 0.60475(16) 0.0589(5) Uani 1 1 d . . . S2 S 0.54091(13) 0.42038(14) -0.15136(18) 0.0577(5) Uani 1 1 d . . . Sr1 Sr 0.96166(4) 0.16774(5) 0.12987(5) 0.04268(19) Uani 1 1 d . . . Sr2 Sr 0.74804(4) -0.04881(5) 0.23306(4) 0.03927(19) Uani 1 1 d . . . Sr3 Sr 1.0000 0.0000 0.0000 0.0339(2) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.029(3) 0.056(4) 0.044(3) -0.022(3) -0.019(3) 0.008(3) C2 0.039(3) 0.057(4) 0.041(3) -0.027(3) -0.023(3) 0.015(3) C3 0.035(3) 0.063(4) 0.043(3) -0.031(3) -0.020(3) 0.012(3) C4 0.038(3) 0.068(4) 0.050(4) -0.037(3) -0.024(3) 0.016(3) C5 0.049(4) 0.075(5) 0.055(4) -0.045(4) -0.036(3) 0.031(3) C6 0.056(4) 0.059(4) 0.052(4) -0.026(3) -0.035(3) 0.019(3) C7 0.050(4) 0.064(4) 0.050(4) -0.024(3) -0.031(3) 0.010(3) C8 0.045(4) 0.071(4) 0.048(4) -0.038(3) -0.033(3) 0.027(3) C9 0.035(3) 0.081(5) 0.042(3) -0.036(4) -0.012(3) 0.017(3) C10 0.048(4) 0.071(5) 0.042(4) -0.038(4) -0.006(3) 0.003(3) C11 0.033(3) 0.058(4) 0.065(5) -0.034(4) -0.015(3) 0.003(3) C12 0.048(4) 0.069(5) 0.042(4) -0.035(3) -0.008(3) 0.006(3) C13 0.050(4) 0.075(5) 0.062(5) -0.045(4) -0.024(4) 0.010(4) C14 0.050(4) 0.080(5) 0.057(4) -0.057(4) -0.002(3) -0.009(4) C15 0.051(5) 0.100(7) 0.060(5) -0.029(5) -0.024(4) 0.022(5) C17 0.090(8) 0.092(8) 0.103(9) -0.009(7) -0.056(7) 0.005(6) C23 0.041(3) 0.049(3) 0.041(3) -0.025(3) -0.022(3) 0.017(3) C24 0.033(3) 0.056(4) 0.042(3) -0.030(3) -0.016(3) 0.016(3) C25 0.048(4) 0.073(5) 0.044(4) -0.036(4) -0.018(3) 0.023(3) C26 0.043(4) 0.071(5) 0.061(4) -0.043(4) -0.018(3) 0.022(3) C27 0.033(3) 0.045(3) 0.063(4) -0.029(3) -0.024(3) 0.013(3) C28 0.049(4) 0.053(4) 0.047(4) -0.026(3) -0.028(3) 0.015(3) C29 0.039(3) 0.064(4) 0.044(3) -0.031(3) -0.019(3) 0.019(3) C30 0.026(3) 0.046(4) 0.071(5) -0.028(3) -0.018(3) 0.010(3) C31 0.042(4) 0.088(6) 0.074(5) -0.059(5) -0.020(4) 0.012(4) C32 0.032(3) 0.083(5) 0.055(4) -0.047(4) -0.007(3) 0.009(3) C33 0.034(3) 0.054(4) 0.047(3) -0.031(3) -0.018(3) 0.015(3) C34 0.046(4) 0.070(5) 0.048(4) -0.031(4) -0.009(3) -0.008(3) C35 0.042(4) 0.073(5) 0.049(4) -0.030(4) -0.010(3) -0.003(3) C36 0.034(3) 0.036(3) 0.037(3) -0.011(2) -0.010(2) 0.001(2) N2 0.144(10) 0.122(9) 0.086(7) -0.049(6) -0.034(7) 0.071(8) N3 0.049(4) 0.073(5) 0.048(4) -0.014(3) -0.012(3) 0.019(3) N4 0.134(11) 0.191(15) 0.124(11) -0.038(10) -0.079(9) 0.005(10) O1 0.038(3) 0.076(4) 0.055(3) -0.010(3) -0.020(2) -0.003(2) O2 0.034(2) 0.056(3) 0.036(2) -0.026(2) -0.0190(17) 0.0154(18) O3 0.049(3) 0.153(6) 0.080(4) -0.095(4) -0.041(3) 0.053(3) O4 0.101(5) 0.086(4) 0.102(5) -0.072(4) -0.079(4) 0.060(4) O5 0.043(3) 0.085(4) 0.060(3) -0.054(3) 0.002(2) -0.007(3) O9 0.098(6) 0.094(5) 0.079(5) -0.032(4) -0.025(4) 0.038(4) O10 0.037(3) 0.080(4) 0.049(3) -0.031(3) -0.007(2) 0.000(2) O14 0.039(2) 0.055(3) 0.040(2) -0.023(2) -0.0210(19) 0.0154(19) O15 0.060(3) 0.085(4) 0.044(3) -0.038(3) -0.026(2) 0.043(3) O16 0.044(3) 0.049(3) 0.104(5) -0.018(3) -0.042(3) 0.008(2) O17 0.049(3) 0.083(4) 0.166(7) -0.092(5) -0.058(4) 0.035(3) O18 0.032(2) 0.068(3) 0.047(3) -0.037(2) -0.0071(19) 0.001(2) O19 0.033(2) 0.059(3) 0.045(2) -0.033(2) -0.0133(19) 0.0070(19) S1 0.0594(11) 0.0938(14) 0.0722(12) -0.0635(12) -0.0492(10) 0.0456(10) S2 0.0381(9) 0.0498(9) 0.0982(15) -0.0380(10) -0.0384(10) 0.0167(7) Sr1 0.0325(3) 0.0567(4) 0.0440(3) -0.0313(3) -0.0086(2) 0.0071(2) Sr2 0.0257(3) 0.0625(4) 0.0387(3) -0.0314(3) -0.0119(2) 0.0076(2) Sr3 0.0248(4) 0.0468(4) 0.0362(4) -0.0232(3) -0.0137(3) 0.0104(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.259(8) . ? C1 O2 1.271(8) . ? C1 C2 1.511(8) . ? C1 Sr2 2.995(6) 2_756 ? C2 C7 1.382(10) . ? C2 C3 1.390(10) . ? C3 C4 1.391(9) . ? C3 H3 0.9300 . ? C4 C5 1.393(11) . ? C4 H4 0.9300 . ? C5 C6 1.377(11) . ? C5 S1 1.767(6) . ? C6 C7 1.397(9) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.383(11) . ? C8 C13 1.394(11) . ? C8 S1 1.763(7) . ? C9 C10 1.386(10) . ? C9 H9 0.9300 . ? C10 C11 1.404(10) . ? C10 H10 0.9300 . ? C11 C12 1.351(10) . ? C11 C14 1.491(10) . ? C12 C13 1.392(10) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 O5 1.255(8) . ? C14 O6 1.268(10) . ? C14 Sr2 2.968(6) . ? C15 O10 1.243(10) . ? C15 N3 1.291(12) . ? C15 H15 0.9300 . ? C16 N3 1.405(13) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 N3 1.475(16) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 O12 1.12(2) . ? C18 N4 1.39(2) . ? C18 Sr2 3.39(2) . ? C19 N4 1.58(2) 2_655 ? C19 N4 1.61(2) . ? C20 O9 1.230(17) . ? C20 N2 1.317(18) . ? C20 H20 0.9300 . ? C21 N2 1.48(2) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C23 O15 1.227(8) . ? C23 O14 1.273(8) . ? C23 C24 1.503(8) . ? C23 Sr3 3.069(6) . ? C24 C25 1.378(9) . ? C24 C29 1.402(9) . ? C25 C26 1.372(10) . ? C25 H25 0.9300 . ? C26 C27 1.383(11) . ? C26 H26 0.9300 . ? C27 C28 1.385(10) . ? C27 S2 1.767(6) . ? C28 C29 1.374(9) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C30 C35 1.366(11) . ? C30 C31 1.392(11) . ? C30 S2 1.769(7) . ? C31 C32 1.382(11) . ? C31 H31 0.9300 . ? C32 C33 1.391(9) . ? C32 H32 0.9300 . ? C33 C34 1.385(10) . ? C33 C36 1.518(9) . ? C34 C35 1.378(10) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 O18 1.238(8) . ? C36 O19 1.263(8) . ? C36 Sr3 3.041(6) 1_455 ? C39 N2 1.49(2) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C41 O13 1.18(2) . ? C41 N5 1.30(2) . ? C41 H41 0.9300 . ? C42 N5 1.47(2) . ? C42 H42D 0.9600 . ? C42 H43E 0.9600 . ? C42 H42E 0.9600 . ? C43 N5 1.427(15) . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 O7 1.52(4) . ? C44 O8 1.83(4) . ? C44 Sr1 2.94(5) . ? C44 H100 0.9300 . ? N4 C19 1.58(2) 2_655 ? O1 Sr2 2.581(5) 2_756 ? O2 Sr1 2.685(5) 2_756 ? O2 Sr2 2.702(4) 2_756 ? O2 Sr3 2.741(4) 1_556 ? O3 S1 1.457(7) . ? O4 S1 1.423(7) . ? O5 Sr1 2.511(5) . ? O5 Sr2 2.606(5) . ? O6 Sr2 2.608(8) . ? O7 Sr1 2.560(11) . ? O8 Sr1 2.677(16) . ? O9 Sr1 2.589(8) . ? O10 Sr2 2.549(5) . ? O12 Sr2 2.533(10) . ? O13 Sr1 2.552(9) . ? O14 Sr1 2.587(4) . ? O14 Sr2 2.613(5) . ? O14 Sr3 2.894(4) . ? O15 Sr3 2.525(5) . ? O16 S2 1.432(7) . ? O17 S2 1.439(7) . ? O18 Sr1 2.536(4) 1_455 ? O18 Sr3 2.689(5) 1_455 ? O19 Sr2 2.484(4) 2_655 ? O19 Sr3 2.705(4) 1_455 ? Sr1 O18 2.536(4) 1_655 ? Sr1 O2 2.685(5) 2_756 ? Sr1 Sr2 3.9142(9) . ? Sr1 Sr3 4.0003(7) . ? Sr2 O19 2.484(4) 2_655 ? Sr2 O1 2.581(5) 2_756 ? Sr2 O2 2.702(4) 2_756 ? Sr2 C1 2.995(6) 2_756 ? Sr3 O15 2.525(5) 2_755 ? Sr3 O18 2.689(5) 2_655 ? Sr3 O18 2.689(5) 1_655 ? Sr3 O19 2.705(4) 1_655 ? Sr3 O19 2.705(4) 2_655 ? Sr3 O2 2.741(4) 2_756 ? Sr3 O2 2.741(4) 1_554 ? Sr3 O14 2.894(4) 2_755 ? Sr3 C36 3.040(6) 2_655 ? Sr3 C36 3.040(6) 1_655 ? 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 O1 C1 O2 123.4(6) . . ? O1 C1 C2 117.4(6) . . ? O2 C1 C2 119.2(6) . . ? O1 C1 Sr2 58.9(3) . 2_756 ? O2 C1 Sr2 64.5(3) . 2_756 ? C2 C1 Sr2 176.3(5) . 2_756 ? C7 C2 C3 120.0(6) . . ? C7 C2 C1 119.1(6) . . ? C3 C2 C1 120.9(6) . . ? C2 C3 C4 120.3(7) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C3 C4 C5 118.3(7) . . ? C3 C4 H4 120.9 . . ? C5 C4 H4 120.9 . . ? C6 C5 C4 122.5(6) . . ? C6 C5 S1 118.1(6) . . ? C4 C5 S1 119.3(6) . . ? C5 C6 C7 118.0(7) . . ? C5 C6 H6 121.0 . . ? C7 C6 H6 121.0 . . ? C2 C7 C6 120.8(7) . . ? C2 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C9 C8 C13 122.5(6) . . ? C9 C8 S1 120.0(5) . . ? C13 C8 S1 117.5(6) . . ? C8 C9 C10 117.6(6) . . ? C8 C9 H9 121.2 . . ? C10 C9 H9 121.2 . . ? C9 C10 C11 121.3(7) . . ? C9 C10 H10 119.3 . . ? C11 C10 H10 119.3 . . ? C12 C11 C10 118.7(7) . . ? C12 C11 C14 122.2(7) . . ? C10 C11 C14 119.0(6) . . ? C11 C12 C13 122.6(7) . . ? C11 C12 H12 118.7 . . ? C13 C12 H12 118.7 . . ? C12 C13 C8 117.2(7) . . ? C12 C13 H13 121.4 . . ? C8 C13 H13 121.4 . . ? O5 C14 O6 122.2(6) . . ? O5 C14 C11 117.7(6) . . ? O6 C14 C11 120.0(7) . . ? O5 C14 Sr2 61.2(3) . . ? O6 C14 Sr2 61.3(4) . . ? C11 C14 Sr2 176.3(6) . . ? O10 C15 N3 127.5(11) . . ? O10 C15 H15 116.3 . . ? N3 C15 H15 116.3 . . ? N3 C16 H16A 109.5 . . ? N3 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? N3 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N3 C17 H17A 109.5 . . ? N3 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N3 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O12 C18 N4 127(2) . . ? O12 C18 Sr2 33.7(11) . . ? N4 C18 Sr2 150.9(15) . . ? N4 C19 N4 77.5(12) 2_655 . ? O9 C20 N2 126.3(15) . . ? O9 C20 H20 116.8 . . ? N2 C20 H20 116.8 . . ? N2 C21 H21A 109.5 . . ? N2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O15 C23 O14 122.6(6) . . ? O15 C23 C24 118.8(6) . . ? O14 C23 C24 118.7(6) . . ? O15 C23 Sr3 52.9(3) . . ? O14 C23 Sr3 70.1(3) . . ? C24 C23 Sr3 169.3(4) . . ? C25 C24 C29 120.2(6) . . ? C25 C24 C23 121.0(6) . . ? C29 C24 C23 118.8(6) . . ? C26 C25 C24 119.7(7) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C27 119.9(6) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C26 C27 C28 121.2(6) . . ? C26 C27 S2 119.5(5) . . ? C28 C27 S2 119.3(5) . . ? C29 C28 C27 118.9(6) . . ? C29 C28 H28 120.6 . . ? C27 C28 H28 120.6 . . ? C28 C29 C24 120.0(6) . . ? C28 C29 H29 120.0 . . ? C24 C29 H29 120.0 . . ? C35 C30 C31 120.6(6) . . ? C35 C30 S2 120.2(6) . . ? C31 C30 S2 119.2(6) . . ? C32 C31 C30 118.9(7) . . ? C32 C31 H31 120.5 . . ? C30 C31 H31 120.5 . . ? C31 C32 C33 120.7(7) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C34 C33 C32 119.0(6) . . ? C34 C33 C36 121.8(6) . . ? C32 C33 C36 119.2(6) . . ? C35 C34 C33 120.4(7) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C30 C35 C34 120.2(7) . . ? C30 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? O18 C36 O19 124.4(6) . . ? O18 C36 C33 118.5(6) . . ? O19 C36 C33 117.1(5) . . ? O18 C36 Sr3 61.9(3) . 1_455 ? O19 C36 Sr3 62.7(3) . 1_455 ? C33 C36 Sr3 177.0(4) . 1_455 ? N2 C39 H39A 109.5 . . ? N2 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? N2 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? O13 C41 N5 138(2) . . ? O13 C41 H41 111.0 . . ? N5 C41 H41 111.0 . . ? N5 C42 H42D 109.5 . . ? N5 C42 H43E 109.5 . . ? H42D C42 H43E 109.5 . . ? N5 C42 H42E 109.5 . . ? H42D C42 H42E 109.5 . . ? H43E C42 H42E 109.5 . . ? N5 C43 H43A 109.5 . . ? N5 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N5 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O7 C44 O8 123(3) . . ? O7 C44 Sr1 60.4(16) . . ? O8 C44 Sr1 63.2(14) . . ? O7 C44 H100 118.3 . . ? O8 C44 H100 118.3 . . ? Sr1 C44 H100 174.9 . . ? C20 N2 C21 117.0(14) . . ? C20 N2 C39 123.8(15) . . ? C21 N2 C39 118.9(15) . . ? C15 N3 C16 127.8(10) . . ? C15 N3 C17 118.1(9) . . ? C16 N3 C17 113.9(9) . . ? C18 N4 C19 133.0(17) . 2_655 ? C18 N4 C19 122.9(17) . . ? C19 N4 C19 102.5(12) 2_655 . ? C41 N5 C43 134.9(19) . . ? C41 N5 C42 113.2(17) . . ? C43 N5 C42 110.6(15) . . ? C1 O1 Sr2 96.4(4) . 2_756 ? C1 O2 Sr1 137.4(4) . 2_756 ? C1 O2 Sr2 90.4(3) . 2_756 ? Sr1 O2 Sr2 93.21(13) 2_756 2_756 ? C1 O2 Sr3 126.8(4) . 1_556 ? Sr1 O2 Sr3 95.00(13) 2_756 1_556 ? Sr2 O2 Sr3 95.75(12) 2_756 1_556 ? C14 O5 Sr1 166.3(4) . . ? C14 O5 Sr2 93.9(4) . . ? Sr1 O5 Sr2 99.80(16) . . ? C14 O6 Sr2 93.4(5) . . ? C44 O7 Sr1 88.6(18) . . ? C44 O8 Sr1 79.2(16) . . ? C20 O9 Sr1 131.1(10) . . ? C15 O10 Sr2 125.7(7) . . ? C18 O12 Sr2 132.0(14) . . ? C41 O13 Sr1 140.4(14) . . ? C23 O14 Sr1 124.5(4) . . ? C23 O14 Sr2 137.9(4) . . ? Sr1 O14 Sr2 97.64(14) . . ? C23 O14 Sr3 85.5(4) . . ? Sr1 O14 Sr3 93.58(13) . . ? Sr2 O14 Sr3 94.13(14) . . ? C23 O15 Sr3 104.3(4) . . ? C36 O18 Sr1 154.5(5) . 1_455 ? C36 O18 Sr3 94.2(4) . 1_455 ? Sr1 O18 Sr3 99.90(15) 1_455 1_455 ? C36 O19 Sr2 159.4(4) . 2_655 ? C36 O19 Sr3 92.8(4) . 1_455 ? Sr2 O19 Sr3 102.06(16) 2_655 1_455 ? O4 S1 O3 119.2(4) . . ? O4 S1 C8 108.8(4) . . ? O3 S1 C8 108.0(4) . . ? O4 S1 C5 108.3(4) . . ? O3 S1 C5 109.0(4) . . ? C8 S1 C5 102.2(3) . . ? O16 S2 O17 119.5(4) . . ? O16 S2 C27 108.6(3) . . ? O17 S2 C27 108.1(4) . . ? O16 S2 C30 107.9(4) . . ? O17 S2 C30 107.7(4) . . ? C27 S2 C30 104.1(3) . . ? O5 Sr1 O18 139.06(17) . 1_655 ? O5 Sr1 O13 132.1(2) . . ? O18 Sr1 O13 70.2(2) 1_655 . ? O5 Sr1 O7 81.8(3) . . ? O18 Sr1 O7 96.3(3) 1_655 . ? O13 Sr1 O7 141.6(3) . . ? O5 Sr1 O14 73.11(16) . . ? O18 Sr1 O14 84.24(14) 1_655 . ? O13 Sr1 O14 75.4(2) . . ? O7 Sr1 O14 140.9(3) . . ? O5 Sr1 O9 72.7(2) . . ? O18 Sr1 O9 140.9(2) 1_655 . ? O13 Sr1 O9 70.7(3) . . ? O7 Sr1 O9 113.7(3) . . ? O14 Sr1 O9 87.3(2) . . ? O5 Sr1 O8 121.6(4) . . ? O18 Sr1 O8 94.7(4) 1_655 . ? O13 Sr1 O8 76.6(4) . . ? O7 Sr1 O8 68.6(4) . . ? O14 Sr1 O8 150.5(4) . . ? O9 Sr1 O8 75.0(4) . . ? O5 Sr1 O2 73.23(16) . 2_756 ? O18 Sr1 O2 66.34(14) 1_655 2_756 ? O13 Sr1 O2 122.9(2) . 2_756 ? O7 Sr1 O2 79.1(3) . 2_756 ? O14 Sr1 O2 65.22(13) . 2_756 ? O9 Sr1 O2 141.1(2) . 2_756 ? O8 Sr1 O2 140.6(4) . 2_756 ? O5 Sr1 C44 102.8(8) . . ? O18 Sr1 C44 95.0(8) 1_655 . ? O13 Sr1 C44 112.1(9) . . ? O7 Sr1 C44 31.1(8) . . ? O14 Sr1 C44 171.9(9) . . ? O9 Sr1 C44 98.3(9) . . ? O8 Sr1 C44 37.6(8) . . ? O2 Sr1 C44 107.0(9) 2_756 . ? O5 Sr1 Sr2 41.00(11) . . ? O18 Sr1 Sr2 100.79(11) 1_655 . ? O13 Sr1 Sr2 116.66(19) . . ? O7 Sr1 Sr2 101.0(3) . . ? O14 Sr1 Sr2 41.43(10) . . ? O9 Sr1 Sr2 97.6(2) . . ? O8 Sr1 Sr2 162.3(3) . . ? O2 Sr1 Sr2 43.57(9) 2_756 . ? C44 Sr1 Sr2 131.3(9) . . ? O5 Sr1 Sr3 102.22(12) . . ? O18 Sr1 Sr3 41.46(10) 1_655 . ? O13 Sr1 Sr3 79.84(18) . . ? O7 Sr1 Sr3 114.3(2) . . ? O14 Sr1 Sr3 46.22(10) . . ? O9 Sr1 Sr3 130.3(2) . . ? O8 Sr1 Sr3 135.5(3) . . ? O2 Sr1 Sr3 43.04(9) 2_756 . ? C44 Sr1 Sr3 130.0(8) . . ? Sr2 Sr1 Sr3 61.322(14) . . ? O19 Sr2 O12 85.1(2) 2_655 . ? O19 Sr2 O10 90.06(17) 2_655 . ? O12 Sr2 O10 84.4(2) . . ? O19 Sr2 O1 85.48(18) 2_655 2_756 ? O12 Sr2 O1 158.1(3) . 2_756 ? O10 Sr2 O1 75.83(17) . 2_756 ? O19 Sr2 O5 140.44(15) 2_655 . ? O12 Sr2 O5 111.4(3) . . ? O10 Sr2 O5 125.98(17) . . ? O1 Sr2 O5 88.2(2) 2_756 . ? O19 Sr2 O6 169.4(2) 2_655 . ? O12 Sr2 O6 90.7(3) . . ? O10 Sr2 O6 79.8(2) . . ? O1 Sr2 O6 95.0(2) 2_756 . ? O5 Sr2 O6 50.13(19) . . ? O19 Sr2 O14 76.14(15) 2_655 . ? O12 Sr2 O14 82.3(2) . . ? O10 Sr2 O14 161.59(16) . . ? O1 Sr2 O14 114.42(15) 2_756 . ? O5 Sr2 O14 71.16(16) . . ? O6 Sr2 O14 112.99(19) . . ? O19 Sr2 O2 74.76(13) 2_655 2_756 ? O12 Sr2 O2 144.4(2) . 2_756 ? O10 Sr2 O2 123.89(16) . 2_756 ? O1 Sr2 O2 49.81(15) 2_756 2_756 ? O5 Sr2 O2 71.50(15) . 2_756 ? O6 Sr2 O2 113.55(19) . 2_756 ? O14 Sr2 O2 64.63(13) . 2_756 ? O19 Sr2 C14 165.20(17) 2_655 . ? O12 Sr2 C14 103.3(3) . . ? O10 Sr2 C14 102.7(2) . . ? O1 Sr2 C14 90.4(2) 2_756 . ? O5 Sr2 C14 24.95(18) . . ? O6 Sr2 C14 25.3(2) . . ? O14 Sr2 C14 92.76(19) . . ? O2 Sr2 C14 91.73(17) 2_756 . ? O19 Sr2 C1 78.98(17) 2_655 2_756 ? O12 Sr2 C1 163.6(3) . 2_756 ? O10 Sr2 C1 99.68(18) . 2_756 ? O1 Sr2 C1 24.69(17) 2_756 2_756 ? O5 Sr2 C1 79.21(19) . 2_756 ? O6 Sr2 C1 105.7(2) . 2_756 ? O14 Sr2 C1 89.73(16) . 2_756 ? O2 Sr2 C1 25.12(16) 2_756 2_756 ? C14 Sr2 C1 91.4(2) . 2_756 ? O19 Sr2 C18 75.7(4) 2_655 . ? O12 Sr2 C18 14.2(4) . . ? O10 Sr2 C18 74.1(4) . . ? O1 Sr2 C18 144.2(4) 2_756 . ? O5 Sr2 C18 125.3(4) . . ? O6 Sr2 C18 98.2(4) . . ? O14 Sr2 C18 90.5(4) . . ? O2 Sr2 C18 145.1(4) 2_756 . ? C14 Sr2 C18 114.7(4) . . ? C1 Sr2 C18 153.9(4) 2_756 . ? O19 Sr2 Sr1 101.28(10) 2_655 . ? O12 Sr2 Sr1 116.3(2) . . ? O10 Sr2 Sr1 156.91(12) . . ? O1 Sr2 Sr1 84.99(12) 2_756 . ? O5 Sr2 Sr1 39.20(11) . . ? O6 Sr2 Sr1 89.31(16) . . ? O14 Sr2 Sr1 40.92(10) . . ? O2 Sr2 Sr1 43.22(10) 2_756 . ? C14 Sr2 Sr1 64.15(14) . . ? C1 Sr2 Sr1 63.56(13) 2_756 . ? C18 Sr2 Sr1 128.0(4) . . ? O15 Sr3 O15 180.0 2_755 . ? O15 Sr3 O18 89.26(18) 2_755 2_655 ? O15 Sr3 O18 90.74(18) . 2_655 ? O15 Sr3 O18 90.74(18) 2_755 1_655 ? O15 Sr3 O18 89.26(18) . 1_655 ? O18 Sr3 O18 180.0 2_655 1_655 ? O15 Sr3 O19 89.35(17) 2_755 1_655 ? O15 Sr3 O19 90.65(17) . 1_655 ? O18 Sr3 O19 131.57(13) 2_655 1_655 ? O18 Sr3 O19 48.43(13) 1_655 1_655 ? O15 Sr3 O19 90.65(17) 2_755 2_655 ? O15 Sr3 O19 89.35(17) . 2_655 ? O18 Sr3 O19 48.43(13) 2_655 2_655 ? O18 Sr3 O19 131.57(13) 1_655 2_655 ? O19 Sr3 O19 180.0 1_655 2_655 ? O15 Sr3 O2 72.96(14) 2_755 2_756 ? O15 Sr3 O2 107.04(14) . 2_756 ? O18 Sr3 O2 116.46(14) 2_655 2_756 ? O18 Sr3 O2 63.54(14) 1_655 2_756 ? O19 Sr3 O2 109.24(13) 1_655 2_756 ? O19 Sr3 O2 70.76(13) 2_655 2_756 ? O15 Sr3 O2 107.04(14) 2_755 1_554 ? O15 Sr3 O2 72.96(14) . 1_554 ? O18 Sr3 O2 63.54(14) 2_655 1_554 ? O18 Sr3 O2 116.46(14) 1_655 1_554 ? O19 Sr3 O2 70.76(13) 1_655 1_554 ? O19 Sr3 O2 109.24(13) 2_655 1_554 ? O2 Sr3 O2 180.0 2_756 1_554 ? O15 Sr3 O14 132.86(14) 2_755 . ? O15 Sr3 O14 47.13(14) . . ? O18 Sr3 O14 104.13(13) 2_655 . ? O18 Sr3 O14 75.87(13) 1_655 . ? O19 Sr3 O14 111.75(13) 1_655 . ? O19 Sr3 O14 68.25(13) 2_655 . ? O2 Sr3 O14 60.51(12) 2_756 . ? O2 Sr3 O14 119.48(12) 1_554 . ? O15 Sr3 O14 47.13(14) 2_755 2_755 ? O15 Sr3 O14 132.87(14) . 2_755 ? O18 Sr3 O14 75.87(13) 2_655 2_755 ? O18 Sr3 O14 104.13(13) 1_655 2_755 ? O19 Sr3 O14 68.25(13) 1_655 2_755 ? O19 Sr3 O14 111.75(13) 2_655 2_755 ? O2 Sr3 O14 119.48(12) 2_756 2_755 ? O2 Sr3 O14 60.52(12) 1_554 2_755 ? O14 Sr3 O14 180.00(14) . 2_755 ? O15 Sr3 C36 90.98(19) 2_755 2_655 ? O15 Sr3 C36 89.02(19) . 2_655 ? O18 Sr3 C36 23.96(16) 2_655 2_655 ? O18 Sr3 C36 156.04(16) 1_655 2_655 ? O19 Sr3 C36 155.49(15) 1_655 2_655 ? O19 Sr3 C36 24.51(15) 2_655 2_655 ? O2 Sr3 C36 94.24(15) 2_756 2_655 ? O2 Sr3 C36 85.76(15) 1_554 2_655 ? O14 Sr3 C36 85.55(15) . 2_655 ? O14 Sr3 C36 94.45(15) 2_755 2_655 ? O15 Sr3 C36 89.02(19) 2_755 1_655 ? O15 Sr3 C36 90.98(19) . 1_655 ? O18 Sr3 C36 156.04(16) 2_655 1_655 ? O18 Sr3 C36 23.96(16) 1_655 1_655 ? O19 Sr3 C36 24.51(15) 1_655 1_655 ? O19 Sr3 C36 155.49(15) 2_655 1_655 ? O2 Sr3 C36 85.76(15) 2_756 1_655 ? O2 Sr3 C36 94.24(15) 1_554 1_655 ? O14 Sr3 C36 94.45(15) . 1_655 ? O14 Sr3 C36 85.55(15) 2_755 1_655 ? C36 Sr3 C36 180.0 2_655 1_655 ? 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 O1 C1 C2 C7 -10.9(10) . . . . ? O2 C1 C2 C7 169.6(6) . . . . ? Sr2 C1 C2 C7 -5(8) 2_756 . . . ? O1 C1 C2 C3 168.7(7) . . . . ? O2 C1 C2 C3 -10.8(10) . . . . ? Sr2 C1 C2 C3 174(7) 2_756 . . . ? C7 C2 C3 C4 2.5(10) . . . . ? C1 C2 C3 C4 -177.1(6) . . . . ? C2 C3 C4 C5 -1.9(10) . . . . ? C3 C4 C5 C6 0.1(10) . . . . ? C3 C4 C5 S1 177.2(5) . . . . ? C4 C5 C6 C7 1.1(11) . . . . ? S1 C5 C6 C7 -176.0(6) . . . . ? C3 C2 C7 C6 -1.3(11) . . . . ? C1 C2 C7 C6 178.4(7) . . . . ? C5 C6 C7 C2 -0.5(11) . . . . ? C13 C8 C9 C10 -0.4(11) . . . . ? S1 C8 C9 C10 -177.6(6) . . . . ? C8 C9 C10 C11 1.7(11) . . . . ? C9 C10 C11 C12 -2.0(12) . . . . ? C9 C10 C11 C14 175.7(8) . . . . ? C10 C11 C12 C13 1.0(12) . . . . ? C14 C11 C12 C13 -176.6(8) . . . . ? C11 C12 C13 C8 0.2(12) . . . . ? C9 C8 C13 C12 -0.5(11) . . . . ? S1 C8 C13 C12 176.7(6) . . . . ? C12 C11 C14 O5 7.7(13) . . . . ? C10 C11 C14 O5 -169.9(8) . . . . ? C12 C11 C14 O6 -170.2(8) . . . . ? C10 C11 C14 O6 12.1(13) . . . . ? C12 C11 C14 Sr2 80(9) . . . . ? C10 C11 C14 Sr2 -98(8) . . . . ? O15 C23 C24 C25 177.9(7) . . . . ? O14 C23 C24 C25 -2.0(10) . . . . ? Sr3 C23 C24 C25 141(2) . . . . ? O15 C23 C24 C29 -1.1(10) . . . . ? O14 C23 C24 C29 179.1(6) . . . . ? Sr3 C23 C24 C29 -38(3) . . . . ? C29 C24 C25 C26 1.5(12) . . . . ? C23 C24 C25 C26 -177.4(7) . . . . ? C24 C25 C26 C27 -0.6(12) . . . . ? C25 C26 C27 C28 0.3(12) . . . . ? C25 C26 C27 S2 179.5(6) . . . . ? C26 C27 C28 C29 -1.0(11) . . . . ? S2 C27 C28 C29 179.8(5) . . . . ? C27 C28 C29 C24 1.9(11) . . . . ? C25 C24 C29 C28 -2.2(11) . . . . ? C23 C24 C29 C28 176.8(6) . . . . ? C35 C30 C31 C32 -3.6(12) . . . . ? S2 C30 C31 C32 177.8(6) . . . . ? C30 C31 C32 C33 2.7(12) . . . . ? C31 C32 C33 C34 -0.7(11) . . . . ? C31 C32 C33 C36 179.5(7) . . . . ? C32 C33 C34 C35 -0.4(12) . . . . ? C36 C33 C34 C35 179.4(7) . . . . ? C31 C30 C35 C34 2.5(12) . . . . ? S2 C30 C35 C34 -178.9(6) . . . . ? C33 C34 C35 C30 -0.5(13) . . . . ? C34 C33 C36 O18 -166.3(7) . . . . ? C32 C33 C36 O18 13.5(9) . . . . ? C34 C33 C36 O19 12.2(9) . . . . ? C32 C33 C36 O19 -168.0(6) . . . . ? C34 C33 C36 Sr3 97(9) . . . 1_455 ? C32 C33 C36 Sr3 -84(9) . . . 1_455 ? O9 C20 N2 C21 -10(3) . . . . ? O9 C20 N2 C39 176.3(17) . . . . ? O10 C15 N3 C16 -175.7(9) . . . . ? O10 C15 N3 C17 -1.7(13) . . . . ? O12 C18 N4 C19 18(4) . . . 2_655 ? Sr2 C18 N4 C19 -21(5) . . . 2_655 ? O12 C18 N4 C19 -179.4(19) . . . . ? Sr2 C18 N4 C19 142(2) . . . . ? N4 C19 N4 C18 -167(2) 2_655 . . . ? N4 C19 N4 C19 -0.002(2) 2_655 . . 2_655 ? O13 C41 N5 C43 172(2) . . . . ? O13 C41 N5 C42 7(4) . . . . ? O2 C1 O1 Sr2 -1.0(8) . . . 2_756 ? C2 C1 O1 Sr2 179.6(5) . . . 2_756 ? O1 C1 O2 Sr1 -94.3(8) . . . 2_756 ? C2 C1 O2 Sr1 85.1(8) . . . 2_756 ? Sr2 C1 O2 Sr1 -95.2(5) 2_756 . . 2_756 ? O1 C1 O2 Sr2 0.9(8) . . . 2_756 ? C2 C1 O2 Sr2 -179.6(6) . . . 2_756 ? O1 C1 O2 Sr3 98.4(8) . . . 1_556 ? C2 C1 O2 Sr3 -82.1(7) . . . 1_556 ? Sr2 C1 O2 Sr3 97.5(3) 2_756 . . 1_556 ? O6 C14 O5 Sr1 178(2) . . . . ? C11 C14 O5 Sr1 0(3) . . . . ? Sr2 C14 O5 Sr1 -176(3) . . . . ? O6 C14 O5 Sr2 -6.1(10) . . . . ? C11 C14 O5 Sr2 176.0(7) . . . . ? O5 C14 O6 Sr2 6.1(10) . . . . ? C11 C14 O6 Sr2 -176.0(7) . . . . ? O8 C44 O7 Sr1 6(3) . . . . ? O7 C44 O8 Sr1 -6(3) . . . . ? N2 C20 O9 Sr1 174.6(12) . . . . ? N3 C15 O10 Sr2 -172.9(6) . . . . ? N4 C18 O12 Sr2 -147.0(17) . . . . ? N5 C41 O13 Sr1 126(3) . . . . ? O15 C23 O14 Sr1 84.7(8) . . . . ? C24 C23 O14 Sr1 -95.5(6) . . . . ? Sr3 C23 O14 Sr1 91.2(3) . . . . ? O15 C23 O14 Sr2 -97.7(8) . . . . ? C24 C23 O14 Sr2 82.1(8) . . . . ? Sr3 C23 O14 Sr2 -91.2(5) . . . . ? O15 C23 O14 Sr3 -6.6(7) . . . . ? C24 C23 O14 Sr3 173.2(6) . . . . ? O14 C23 O15 Sr3 7.8(8) . . . . ? C24 C23 O15 Sr3 -172.1(5) . . . . ? O19 C36 O18 Sr1 -118.6(9) . . . 1_455 ? C33 C36 O18 Sr1 59.8(12) . . . 1_455 ? Sr3 C36 O18 Sr1 -123.6(10) 1_455 . . 1_455 ? O19 C36 O18 Sr3 5.0(7) . . . 1_455 ? C33 C36 O18 Sr3 -176.7(5) . . . 1_455 ? O18 C36 O19 Sr2 -141.2(9) . . . 2_655 ? C33 C36 O19 Sr2 40.4(15) . . . 2_655 ? Sr3 C36 O19 Sr2 -136.3(12) 1_455 . . 2_655 ? O18 C36 O19 Sr3 -4.9(7) . . . 1_455 ? C33 C36 O19 Sr3 176.7(5) . . . 1_455 ? C9 C8 S1 O4 -140.6(6) . . . . ? C13 C8 S1 O4 42.1(6) . . . . ? C9 C8 S1 O3 -9.9(6) . . . . ? C13 C8 S1 O3 172.8(6) . . . . ? C9 C8 S1 C5 105.0(6) . . . . ? C13 C8 S1 C5 -72.3(6) . . . . ? C6 C5 S1 O4 -18.5(7) . . . . ? C4 C5 S1 O4 164.3(6) . . . . ? C6 C5 S1 O3 -149.6(6) . . . . ? C4 C5 S1 O3 33.2(7) . . . . ? C6 C5 S1 C8 96.3(6) . . . . ? C4 C5 S1 C8 -80.9(6) . . . . ? C26 C27 S2 O16 160.2(6) . . . . ? C28 C27 S2 O16 -20.6(7) . . . . ? C26 C27 S2 O17 29.2(7) . . . . ? C28 C27 S2 O17 -151.6(6) . . . . ? C26 C27 S2 C30 -85.0(7) . . . . ? C28 C27 S2 C30 94.2(6) . . . . ? C35 C30 S2 O16 26.9(7) . . . . ? C31 C30 S2 O16 -154.4(6) . . . . ? C35 C30 S2 O17 157.2(6) . . . . ? C31 C30 S2 O17 -24.2(7) . . . . ? C35 C30 S2 C27 -88.3(7) . . . . ? C31 C30 S2 C27 90.3(6) . . . . ? C14 O5 Sr1 O18 149(3) . . . 1_655 ? Sr2 O5 Sr1 O18 -27.0(4) . . . 1_655 ? C14 O5 Sr1 O13 -101(3) . . . . ? Sr2 O5 Sr1 O13 83.2(3) . . . . ? C14 O5 Sr1 O7 59(3) . . . . ? Sr2 O5 Sr1 O7 -117.3(3) . . . . ? C14 O5 Sr1 O14 -152(3) . . . . ? Sr2 O5 Sr1 O14 32.32(17) . . . . ? C14 O5 Sr1 O9 -59(3) . . . . ? Sr2 O5 Sr1 O9 124.7(3) . . . . ? C14 O5 Sr1 O8 0(3) . . . . ? Sr2 O5 Sr1 O8 -175.9(4) . . . . ? C14 O5 Sr1 O2 140(3) . . . 2_756 ? Sr2 O5 Sr1 O2 -36.21(16) . . . 2_756 ? C14 O5 Sr1 C44 35(3) . . . . ? Sr2 O5 Sr1 C44 -140.4(9) . . . . ? C14 O5 Sr1 Sr2 176(3) . . . . ? C14 O5 Sr1 Sr3 172(3) . . . . ? Sr2 O5 Sr1 Sr3 -4.0(2) . . . . ? C41 O13 Sr1 O5 156(2) . . . . ? C41 O13 Sr1 O18 -65(2) . . . 1_655 ? C41 O13 Sr1 O7 10(2) . . . . ? C41 O13 Sr1 O14 -154(2) . . . . ? C41 O13 Sr1 O9 114(2) . . . . ? C41 O13 Sr1 O8 36(2) . . . . ? C41 O13 Sr1 O2 -107(2) . . . 2_756 ? C41 O13 Sr1 C44 23(2) . . . . ? C41 O13 Sr1 Sr2 -157(2) . . . . ? C41 O13 Sr1 Sr3 -106(2) . . . . ? C44 O7 Sr1 O5 -132.1(17) . . . . ? C44 O7 Sr1 O18 89.2(16) . . . 1_655 ? C44 O7 Sr1 O13 23.2(18) . . . . ? C44 O7 Sr1 O14 177.8(16) . . . . ? C44 O7 Sr1 O9 -65.1(17) . . . . ? C44 O7 Sr1 O8 -3.5(17) . . . . ? C44 O7 Sr1 O2 153.5(17) . . . 2_756 ? C44 O7 Sr1 Sr2 -168.5(16) . . . . ? C44 O7 Sr1 Sr3 128.1(16) . . . . ? C23 O14 Sr1 O5 146.4(5) . . . . ? Sr2 O14 Sr1 O5 -32.01(18) . . . . ? Sr3 O14 Sr1 O5 -126.67(19) . . . . ? C23 O14 Sr1 O18 -68.1(5) . . . 1_655 ? Sr2 O14 Sr1 O18 113.49(16) . . . 1_655 ? Sr3 O14 Sr1 O18 18.83(15) . . . 1_655 ? C23 O14 Sr1 O13 2.9(5) . . . . ? Sr2 O14 Sr1 O13 -175.5(2) . . . . ? Sr3 O14 Sr1 O13 89.9(2) . . . . ? C23 O14 Sr1 O7 -161.1(6) . . . . ? Sr2 O14 Sr1 O7 20.5(4) . . . . ? Sr3 O14 Sr1 O7 -74.1(4) . . . . ? C23 O14 Sr1 O9 73.6(5) . . . . ? Sr2 O14 Sr1 O9 -104.7(2) . . . . ? Sr3 O14 Sr1 O9 160.6(2) . . . . ? C23 O14 Sr1 O8 21.3(9) . . . . ? Sr2 O14 Sr1 O8 -157.1(7) . . . . ? Sr3 O14 Sr1 O8 108.3(7) . . . . ? C23 O14 Sr1 O2 -134.7(5) . . . 2_756 ? Sr2 O14 Sr1 O2 46.92(13) . . . 2_756 ? Sr3 O14 Sr1 O2 -47.73(12) . . . 2_756 ? C23 O14 Sr1 C44 -153(6) . . . . ? Sr2 O14 Sr1 C44 29(6) . . . . ? Sr3 O14 Sr1 C44 -66(6) . . . . ? C23 O14 Sr1 Sr2 178.4(5) . . . . ? Sr3 O14 Sr1 Sr2 -94.66(15) . . . . ? C23 O14 Sr1 Sr3 -87.0(5) . . . . ? Sr2 O14 Sr1 Sr3 94.66(15) . . . . ? C20 O9 Sr1 O5 -138.4(13) . . . . ? C20 O9 Sr1 O18 12.1(15) . . . 1_655 ? C20 O9 Sr1 O13 10.2(12) . . . . ? C20 O9 Sr1 O7 149.0(13) . . . . ? C20 O9 Sr1 O14 -65.3(13) . . . . ? C20 O9 Sr1 O8 91.0(13) . . . . ? C20 O9 Sr1 O2 -108.6(12) . . . 2_756 ? C20 O9 Sr1 C44 120.7(15) . . . . ? C20 O9 Sr1 Sr2 -105.5(13) . . . . ? C20 O9 Sr1 Sr3 -46.9(14) . . . . ? C44 O8 Sr1 O5 68.1(15) . . . . ? C44 O8 Sr1 O18 -92.0(14) . . . 1_655 ? C44 O8 Sr1 O13 -160.4(15) . . . . ? C44 O8 Sr1 O7 2.9(14) . . . . ? C44 O8 Sr1 O14 -178.7(13) . . . . ? C44 O8 Sr1 O9 126.4(15) . . . . ? C44 O8 Sr1 O2 -34.3(16) . . . 2_756 ? C44 O8 Sr1 Sr2 59(2) . . . . ? C44 O8 Sr1 Sr3 -100.5(15) . . . . ? O7 C44 Sr1 O5 48.9(16) . . . . ? O8 C44 Sr1 O5 -125.8(12) . . . . ? O7 C44 Sr1 O18 -94.0(15) . . . 1_655 ? O8 C44 Sr1 O18 91.3(12) . . . 1_655 ? O7 C44 Sr1 O13 -164.7(12) . . . . ? O8 C44 Sr1 O13 20.6(15) . . . . ? O8 C44 Sr1 O7 -175(3) . . . . ? O7 C44 Sr1 O14 -10(7) . . . . ? O8 C44 Sr1 O14 175(5) . . . . ? O7 C44 Sr1 O9 122.9(14) . . . . ? O8 C44 Sr1 O9 -51.8(13) . . . . ? O7 C44 Sr1 O8 175(3) . . . . ? O7 C44 Sr1 O2 -27.2(17) . . . 2_756 ? O8 C44 Sr1 O2 158.1(10) . . . 2_756 ? O7 C44 Sr1 Sr2 15(2) . . . . ? O8 C44 Sr1 Sr2 -159.6(8) . . . . ? O7 C44 Sr1 Sr3 -69.4(18) . . . . ? O8 C44 Sr1 Sr3 115.9(12) . . . . ? C18 O12 Sr2 O19 47.9(19) . . . 2_655 ? C18 O12 Sr2 O10 -42.7(19) . . . . ? C18 O12 Sr2 O1 -17(2) . . . 2_756 ? C18 O12 Sr2 O5 -169.2(18) . . . . ? C18 O12 Sr2 O6 -122.4(19) . . . . ? C18 O12 Sr2 O14 124.5(19) . . . . ? C18 O12 Sr2 O2 103.0(19) . . . 2_756 ? C18 O12 Sr2 C14 -144.4(18) . . . . ? C18 O12 Sr2 C1 63(2) . . . 2_756 ? C18 O12 Sr2 Sr1 148.1(18) . . . . ? C15 O10 Sr2 O19 175.7(6) . . . 2_655 ? C15 O10 Sr2 O12 -99.2(6) . . . . ? C15 O10 Sr2 O1 90.4(6) . . . 2_756 ? C15 O10 Sr2 O5 13.2(7) . . . . ? C15 O10 Sr2 O6 -7.5(6) . . . . ? C15 O10 Sr2 O14 -143.3(6) . . . . ? C15 O10 Sr2 O2 104.1(6) . . . 2_756 ? C15 O10 Sr2 C14 3.2(7) . . . . ? C15 O10 Sr2 C1 96.9(6) . . . 2_756 ? C15 O10 Sr2 C18 -109.2(7) . . . . ? C15 O10 Sr2 Sr1 55.6(8) . . . . ? C14 O5 Sr2 O19 -175.5(5) . . . 2_655 ? Sr1 O5 Sr2 O19 3.5(4) . . . 2_655 ? C14 O5 Sr2 O12 75.2(6) . . . . ? Sr1 O5 Sr2 O12 -105.8(3) . . . . ? C14 O5 Sr2 O10 -23.7(6) . . . . ? Sr1 O5 Sr2 O10 155.28(18) . . . . ? C14 O5 Sr2 O1 -94.8(6) . . . 2_756 ? Sr1 O5 Sr2 O1 84.2(2) . . . 2_756 ? C14 O5 Sr2 O6 3.3(5) . . . . ? Sr1 O5 Sr2 O6 -177.7(4) . . . . ? C14 O5 Sr2 O14 148.7(6) . . . . ? Sr1 O5 Sr2 O14 -32.35(17) . . . . ? C14 O5 Sr2 O2 -142.7(6) . . . 2_756 ? Sr1 O5 Sr2 O2 36.35(17) . . . 2_756 ? Sr1 O5 Sr2 C14 179.0(7) . . . . ? C14 O5 Sr2 C1 -117.9(6) . . . 2_756 ? Sr1 O5 Sr2 C1 61.1(2) . . . 2_756 ? C14 O5 Sr2 C18 72.0(7) . . . . ? Sr1 O5 Sr2 C18 -109.0(5) . . . . ? C14 O5 Sr2 Sr1 -179.0(7) . . . . ? C14 O6 Sr2 O19 172.5(9) . . . 2_655 ? C14 O6 Sr2 O12 -121.0(6) . . . . ? C14 O6 Sr2 O10 154.8(6) . . . . ? C14 O6 Sr2 O1 80.2(6) . . . 2_756 ? C14 O6 Sr2 O5 -3.2(5) . . . . ? C14 O6 Sr2 O14 -39.0(6) . . . . ? C14 O6 Sr2 O2 32.2(6) . . . 2_756 ? C14 O6 Sr2 C1 57.5(6) . . . 2_756 ? C14 O6 Sr2 C18 -133.1(7) . . . . ? C14 O6 Sr2 Sr1 -4.7(6) . . . . ? C23 O14 Sr2 O19 55.7(6) . . . 2_655 ? Sr1 O14 Sr2 O19 -126.31(16) . . . 2_655 ? Sr3 O14 Sr2 O19 -32.13(13) . . . 2_655 ? C23 O14 Sr2 O12 -31.2(6) . . . . ? Sr1 O14 Sr2 O12 146.8(2) . . . . ? Sr3 O14 Sr2 O12 -119.0(2) . . . . ? C23 O14 Sr2 O10 13.2(9) . . . . ? Sr1 O14 Sr2 O10 -168.8(4) . . . . ? Sr3 O14 Sr2 O10 -74.6(5) . . . . ? C23 O14 Sr2 O1 134.1(6) . . . 2_756 ? Sr1 O14 Sr2 O1 -47.9(2) . . . 2_756 ? Sr3 O14 Sr2 O1 46.3(2) . . . 2_756 ? C23 O14 Sr2 O5 -146.9(6) . . . . ? Sr1 O14 Sr2 O5 31.09(16) . . . . ? Sr3 O14 Sr2 O5 125.26(18) . . . . ? C23 O14 Sr2 O6 -118.6(6) . . . . ? Sr1 O14 Sr2 O6 59.4(2) . . . . ? Sr3 O14 Sr2 O6 153.55(19) . . . . ? C23 O14 Sr2 O2 135.2(6) . . . 2_756 ? Sr1 O14 Sr2 O2 -46.83(13) . . . 2_756 ? Sr3 O14 Sr2 O2 47.34(12) . . . 2_756 ? C23 O14 Sr2 C14 -134.2(6) . . . . ? Sr1 O14 Sr2 C14 43.8(2) . . . . ? Sr3 O14 Sr2 C14 137.95(19) . . . . ? C23 O14 Sr2 C1 134.4(6) . . . 2_756 ? Sr1 O14 Sr2 C1 -47.59(18) . . . 2_756 ? Sr3 O14 Sr2 C1 46.58(16) . . . 2_756 ? C23 O14 Sr2 C18 -19.5(7) . . . . ? Sr1 O14 Sr2 C18 158.5(4) . . . . ? Sr3 O14 Sr2 C18 -107.3(4) . . . . ? C23 O14 Sr2 Sr1 -178.0(7) . . . . ? Sr3 O14 Sr2 Sr1 94.17(14) . . . . ? O5 C14 Sr2 O19 11.3(12) . . . 2_655 ? O6 C14 Sr2 O19 -174.6(7) . . . 2_655 ? C11 C14 Sr2 O19 -63(9) . . . 2_655 ? O5 C14 Sr2 O12 -112.3(6) . . . . ? O6 C14 Sr2 O12 61.8(6) . . . . ? C11 C14 Sr2 O12 174(8) . . . . ? O5 C14 Sr2 O10 160.5(5) . . . . ? O6 C14 Sr2 O10 -25.4(6) . . . . ? C11 C14 Sr2 O10 86(8) . . . . ? O5 C14 Sr2 O1 84.9(5) . . . 2_756 ? O6 C14 Sr2 O1 -101.0(6) . . . 2_756 ? C11 C14 Sr2 O1 11(8) . . . 2_756 ? O6 C14 Sr2 O5 174.1(10) . . . . ? C11 C14 Sr2 O5 -74(8) . . . . ? O5 C14 Sr2 O6 -174.1(10) . . . . ? C11 C14 Sr2 O6 112(9) . . . . ? O5 C14 Sr2 O14 -29.5(5) . . . . ? O6 C14 Sr2 O14 144.6(6) . . . . ? C11 C14 Sr2 O14 -104(8) . . . . ? O5 C14 Sr2 O2 35.1(5) . . . 2_756 ? O6 C14 Sr2 O2 -150.8(6) . . . 2_756 ? C11 C14 Sr2 O2 -39(8) . . . 2_756 ? O5 C14 Sr2 C1 60.3(5) . . . 2_756 ? O6 C14 Sr2 C1 -125.7(6) . . . 2_756 ? C11 C14 Sr2 C1 -14(8) . . . 2_756 ? O5 C14 Sr2 C18 -121.4(6) . . . . ? O6 C14 Sr2 C18 52.7(7) . . . . ? C11 C14 Sr2 C18 165(8) . . . . ? O5 C14 Sr2 Sr1 0.7(5) . . . . ? O6 C14 Sr2 Sr1 174.8(6) . . . . ? C11 C14 Sr2 Sr1 -73(8) . . . . ? O12 C18 Sr2 O19 -130.3(19) . . . 2_655 ? N4 C18 Sr2 O19 -67(3) . . . 2_655 ? N4 C18 Sr2 O12 63(3) . . . . ? O12 C18 Sr2 O10 135.5(19) . . . . ? N4 C18 Sr2 O10 -162(3) . . . . ? O12 C18 Sr2 O1 169.2(14) . . . 2_756 ? N4 C18 Sr2 O1 -128(3) . . . 2_756 ? O12 C18 Sr2 O5 12(2) . . . . ? N4 C18 Sr2 O5 75(3) . . . . ? O12 C18 Sr2 O6 58.6(19) . . . . ? N4 C18 Sr2 O6 122(3) . . . . ? O12 C18 Sr2 O14 -54.8(18) . . . . ? N4 C18 Sr2 O14 8(3) . . . . ? O12 C18 Sr2 O2 -97.3(19) . . . 2_756 ? N4 C18 Sr2 O2 -34(4) . . . 2_756 ? O12 C18 Sr2 C14 39(2) . . . . ? N4 C18 Sr2 C14 102(3) . . . . ? O12 C18 Sr2 C1 -145.2(14) . . . 2_756 ? N4 C18 Sr2 C1 -82(3) . . . 2_756 ? O12 C18 Sr2 Sr1 -37(2) . . . . ? N4 C18 Sr2 Sr1 26(3) . . . . ? O5 Sr1 Sr2 O19 -177.7(3) . . . 2_655 ? O18 Sr1 Sr2 O19 -15.34(16) 1_655 . . 2_655 ? O13 Sr1 Sr2 O19 57.8(2) . . . 2_655 ? O7 Sr1 Sr2 O19 -114.0(3) . . . 2_655 ? O14 Sr1 Sr2 O19 52.92(18) . . . 2_655 ? O9 Sr1 Sr2 O19 130.0(2) . . . 2_655 ? O8 Sr1 Sr2 O19 -166.1(12) . . . 2_655 ? O2 Sr1 Sr2 O19 -52.87(16) 2_756 . . 2_655 ? C44 Sr1 Sr2 O19 -121.9(11) . . . 2_655 ? Sr3 Sr1 Sr2 O19 -2.19(11) . . . 2_655 ? O5 Sr1 Sr2 O12 92.2(3) . . . . ? O18 Sr1 Sr2 O12 -105.5(3) 1_655 . . . ? O13 Sr1 Sr2 O12 -32.3(3) . . . . ? O7 Sr1 Sr2 O12 155.8(4) . . . . ? O14 Sr1 Sr2 O12 -37.2(3) . . . . ? O9 Sr1 Sr2 O12 39.8(3) . . . . ? O8 Sr1 Sr2 O12 103.8(12) . . . . ? O2 Sr1 Sr2 O12 -143.0(3) 2_756 . . . ? C44 Sr1 Sr2 O12 148.0(11) . . . . ? Sr3 Sr1 Sr2 O12 -92.3(2) . . . . ? O5 Sr1 Sr2 O10 -59.6(4) . . . . ? O18 Sr1 Sr2 O10 102.7(3) 1_655 . . . ? O13 Sr1 Sr2 O10 175.9(4) . . . . ? O7 Sr1 Sr2 O10 4.0(4) . . . . ? O14 Sr1 Sr2 O10 171.0(4) . . . . ? O9 Sr1 Sr2 O10 -112.0(4) . . . . ? O8 Sr1 Sr2 O10 -48.0(12) . . . . ? O2 Sr1 Sr2 O10 65.2(3) 2_756 . . . ? C44 Sr1 Sr2 O10 -3.8(11) . . . . ? Sr3 Sr1 Sr2 O10 115.9(3) . . . . ? O5 Sr1 Sr2 O1 -93.4(3) . . . 2_756 ? O18 Sr1 Sr2 O1 69.02(19) 1_655 . . 2_756 ? O13 Sr1 Sr2 O1 142.2(3) . . . 2_756 ? O7 Sr1 Sr2 O1 -29.7(3) . . . 2_756 ? O14 Sr1 Sr2 O1 137.3(2) . . . 2_756 ? O9 Sr1 Sr2 O1 -145.7(2) . . . 2_756 ? O8 Sr1 Sr2 O1 -81.7(12) . . . 2_756 ? O2 Sr1 Sr2 O1 31.49(19) 2_756 . . 2_756 ? C44 Sr1 Sr2 O1 -37.5(11) . . . 2_756 ? Sr3 Sr1 Sr2 O1 82.17(15) . . . 2_756 ? O18 Sr1 Sr2 O5 162.4(3) 1_655 . . . ? O13 Sr1 Sr2 O5 -124.5(3) . . . . ? O7 Sr1 Sr2 O5 63.7(3) . . . . ? O14 Sr1 Sr2 O5 -129.4(3) . . . . ? O9 Sr1 Sr2 O5 -52.3(3) . . . . ? O8 Sr1 Sr2 O5 11.7(12) . . . . ? O2 Sr1 Sr2 O5 124.8(3) 2_756 . . . ? C44 Sr1 Sr2 O5 55.8(11) . . . . ? Sr3 Sr1 Sr2 O5 175.5(2) . . . . ? O5 Sr1 Sr2 O6 1.8(3) . . . . ? O18 Sr1 Sr2 O6 164.1(2) 1_655 . . . ? O13 Sr1 Sr2 O6 -122.7(3) . . . . ? O7 Sr1 Sr2 O6 65.4(3) . . . . ? O14 Sr1 Sr2 O6 -127.6(2) . . . . ? O9 Sr1 Sr2 O6 -50.6(3) . . . . ? O8 Sr1 Sr2 O6 13.4(12) . . . . ? O2 Sr1 Sr2 O6 126.6(2) 2_756 . . . ? C44 Sr1 Sr2 O6 57.6(11) . . . . ? Sr3 Sr1 Sr2 O6 177.27(17) . . . . ? O5 Sr1 Sr2 O14 129.4(3) . . . . ? O18 Sr1 Sr2 O14 -68.26(19) 1_655 . . . ? O13 Sr1 Sr2 O14 4.9(3) . . . . ? O7 Sr1 Sr2 O14 -167.0(3) . . . . ? O9 Sr1 Sr2 O14 77.0(2) . . . . ? O8 Sr1 Sr2 O14 141.0(12) . . . . ? O2 Sr1 Sr2 O14 -105.79(19) 2_756 . . . ? C44 Sr1 Sr2 O14 -174.8(11) . . . . ? Sr3 Sr1 Sr2 O14 -55.12(15) . . . . ? O5 Sr1 Sr2 O2 -124.8(3) . . . 2_756 ? O18 Sr1 Sr2 O2 37.53(17) 1_655 . . 2_756 ? O13 Sr1 Sr2 O2 110.7(2) . . . 2_756 ? O7 Sr1 Sr2 O2 -61.2(3) . . . 2_756 ? O14 Sr1 Sr2 O2 105.79(19) . . . 2_756 ? O9 Sr1 Sr2 O2 -177.2(2) . . . 2_756 ? O8 Sr1 Sr2 O2 -113.2(12) . . . 2_756 ? C44 Sr1 Sr2 O2 -69.0(11) . . . 2_756 ? Sr3 Sr1 Sr2 O2 50.67(12) . . . 2_756 ? O5 Sr1 Sr2 C14 -0.5(3) . . . . ? O18 Sr1 Sr2 C14 161.9(2) 1_655 . . . ? O13 Sr1 Sr2 C14 -124.9(3) . . . . ? O7 Sr1 Sr2 C14 63.2(3) . . . . ? O14 Sr1 Sr2 C14 -129.8(3) . . . . ? O9 Sr1 Sr2 C14 -52.8(3) . . . . ? O8 Sr1 Sr2 C14 11.2(12) . . . . ? O2 Sr1 Sr2 C14 124.4(2) 2_756 . . . ? C44 Sr1 Sr2 C14 55.4(11) . . . . ? Sr3 Sr1 Sr2 C14 175.1(2) . . . . ? O5 Sr1 Sr2 C1 -106.2(3) . . . 2_756 ? O18 Sr1 Sr2 C1 56.19(19) 1_655 . . 2_756 ? O13 Sr1 Sr2 C1 129.4(3) . . . 2_756 ? O7 Sr1 Sr2 C1 -42.5(3) . . . 2_756 ? O14 Sr1 Sr2 C1 124.5(2) . . . 2_756 ? O9 Sr1 Sr2 C1 -158.5(2) . . . 2_756 ? O8 Sr1 Sr2 C1 -94.5(12) . . . 2_756 ? O2 Sr1 Sr2 C1 18.66(19) 2_756 . . 2_756 ? C44 Sr1 Sr2 C1 -50.4(11) . . . 2_756 ? Sr3 Sr1 Sr2 C1 69.33(15) . . . 2_756 ? O5 Sr1 Sr2 C18 101.7(5) . . . . ? O18 Sr1 Sr2 C18 -96.0(5) 1_655 . . . ? O13 Sr1 Sr2 C18 -22.8(5) . . . . ? O7 Sr1 Sr2 C18 165.3(5) . . . . ? O14 Sr1 Sr2 C18 -27.7(5) . . . . ? O9 Sr1 Sr2 C18 49.3(5) . . . . ? O8 Sr1 Sr2 C18 113.3(13) . . . . ? O2 Sr1 Sr2 C18 -133.5(5) 2_756 . . . ? C44 Sr1 Sr2 C18 157.5(12) . . . . ? Sr3 Sr1 Sr2 C18 -82.8(5) . . . . ? C23 O15 Sr3 O15 17(28) . . . 2_755 ? C23 O15 Sr3 O18 104.8(5) . . . 2_655 ? C23 O15 Sr3 O18 -75.2(5) . . . 1_655 ? C23 O15 Sr3 O19 -123.6(5) . . . 1_655 ? C23 O15 Sr3 O19 56.4(5) . . . 2_655 ? C23 O15 Sr3 O2 -13.2(5) . . . 2_756 ? C23 O15 Sr3 O2 166.8(5) . . . 1_554 ? C23 O15 Sr3 O14 -3.9(4) . . . . ? C23 O15 Sr3 O14 176.1(4) . . . 2_755 ? C23 O15 Sr3 C36 80.9(5) . . . 2_655 ? C23 O15 Sr3 C36 -99.1(5) . . . 1_655 ? C23 O14 Sr3 O15 -176.3(4) . . . 2_755 ? Sr1 O14 Sr3 O15 59.4(3) . . . 2_755 ? Sr2 O14 Sr3 O15 -38.6(3) . . . 2_755 ? C23 O14 Sr3 O15 3.7(4) . . . . ? Sr1 O14 Sr3 O15 -120.6(3) . . . . ? Sr2 O14 Sr3 O15 141.4(3) . . . . ? C23 O14 Sr3 O18 -73.9(4) . . . 2_655 ? Sr1 O14 Sr3 O18 161.80(14) . . . 2_655 ? Sr2 O14 Sr3 O18 63.86(15) . . . 2_655 ? C23 O14 Sr3 O18 106.1(4) . . . 1_655 ? Sr1 O14 Sr3 O18 -18.20(14) . . . 1_655 ? Sr2 O14 Sr3 O18 -116.14(15) . . . 1_655 ? C23 O14 Sr3 O19 73.0(4) . . . 1_655 ? Sr1 O14 Sr3 O19 -51.36(16) . . . 1_655 ? Sr2 O14 Sr3 O19 -149.30(13) . . . 1_655 ? C23 O14 Sr3 O19 -107.0(4) . . . 2_655 ? Sr1 O14 Sr3 O19 128.64(16) . . . 2_655 ? Sr2 O14 Sr3 O19 30.70(13) . . . 2_655 ? C23 O14 Sr3 O2 173.4(4) . . . 2_756 ? Sr1 O14 Sr3 O2 49.13(13) . . . 2_756 ? Sr2 O14 Sr3 O2 -48.81(13) . . . 2_756 ? C23 O14 Sr3 O2 -6.6(4) . . . 1_554 ? Sr1 O14 Sr3 O2 -130.87(13) . . . 1_554 ? Sr2 O14 Sr3 O2 131.19(13) . . . 1_554 ? C23 O14 Sr3 O14 -154(21) . . . 2_755 ? Sr1 O14 Sr3 O14 82(21) . . . 2_755 ? Sr2 O14 Sr3 O14 -16(21) . . . 2_755 ? C23 O14 Sr3 C36 -89.1(4) . . . 2_655 ? Sr1 O14 Sr3 C36 146.55(16) . . . 2_655 ? Sr2 O14 Sr3 C36 48.61(15) . . . 2_655 ? C23 O14 Sr3 C36 90.9(4) . . . 1_655 ? Sr1 O14 Sr3 C36 -33.45(16) . . . 1_655 ? Sr2 O14 Sr3 C36 -131.39(15) . . . 1_655 ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 73.36 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 1.745 _refine_diff_density_min -1.153 _refine_diff_density_rms 0.153