# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Anthony C. Jones' 'Jamie F. Bickley' 'Gary W. Critchlow' 'Hywel O. Davies' 'Paul A. Marshall' 'Richard J. Potter' 'Lesley M. Smith' 'Neil L. Tobin' _publ_contact_author_name 'Prof Anthony C Jones' _publ_contact_author_address ; Department of Chemistry University of Liverpool Liverpool L69 7ZD UNITED KINGDOM ; _publ_contact_author_email TJCONSULTANCY@BTCONNECT.COM _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Synthesis and characterisation of four new heterometal alkoxides: Potential precursors for the MOCVD of ferroelectric oxides ; data_tony39 _database_code_depnum_ccdc_archive 'CCDC 164803' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H84 N4 Nb2 O12 Sr' _chemical_formula_weight 1014.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 20.796(2) _cell_length_b 9.7845(11) _cell_length_c 25.620(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.013(13) _cell_angle_gamma 90.00 _cell_volume 5099.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.322 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 1.535 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 'Stoe IPDS' _diffrn_measurement_method 'Image Plate' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22743 _diffrn_reflns_av_R_equivalents 0.1261 _diffrn_reflns_av_sigmaI/netI 0.1757 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 22.45 _reflns_number_total 6552 _reflns_number_gt 2459 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6552 _refine_ls_number_parameters 474 _refine_ls_number_restraints 322 _refine_ls_R_factor_all 0.1507 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_ref 0.1356 _refine_ls_wR_factor_gt 0.1213 _refine_ls_goodness_of_fit_ref 0.847 _refine_ls_restrained_S_all 0.993 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.36875(5) 0.22141(13) 0.12475(5) 0.0727(4) Uani 1 1 d . A . Nb1 Nb 0.25348(6) 0.26909(16) 0.01051(5) 0.1004(5) Uani 1 1 d . A . Nb2 Nb 0.52552(5) 0.18312(13) 0.19522(6) 0.0859(5) Uani 1 1 d . A . O1 O 0.3174(4) 0.3973(10) 0.0493(4) 0.105(3) Uani 1 1 d DU . . C1 C 0.3472(9) 0.499(2) 0.0346(9) 0.193(8) Uani 1 1 d DU . . H1A H 0.3732 0.4620 0.0100 0.232 Uiso 1 1 calc R . . H1B H 0.3789 0.5287 0.0664 0.232 Uiso 1 1 calc R . . C2 C 0.3164(11) 0.6265(18) 0.0090(9) 0.232(10) Uani 1 1 d DU . . H2A H 0.3505 0.6891 0.0034 0.348 Uiso 1 1 calc R . . H2B H 0.2906 0.6690 0.0320 0.348 Uiso 1 1 calc R . . H2C H 0.2881 0.6043 -0.0251 0.348 Uiso 1 1 calc R . . O2 O 0.1870(5) 0.3946(13) -0.0019(5) 0.149(4) Uani 1 1 d DU . . C3 C 0.1550(10) 0.488(2) -0.0289(10) 0.245(9) Uani 1 1 d DU . . H3A H 0.1601 0.4762 -0.0658 0.294 Uiso 1 1 calc R . . H3B H 0.1762 0.5746 -0.0162 0.294 Uiso 1 1 calc R . . C4 C 0.0844(9) 0.504(3) -0.0304(9) 0.267(12) Uani 1 1 d DU . . H4A H 0.0670 0.5774 -0.0546 0.401 Uiso 1 1 calc R . . H4B H 0.0778 0.5250 0.0051 0.401 Uiso 1 1 calc R . . H4C H 0.0618 0.4193 -0.0427 0.401 Uiso 1 1 calc R . . O3 O 0.2749(6) 0.2975(13) -0.0531(4) 0.153(4) Uani 1 1 d DU . . C5 C 0.2807(14) 0.353(2) -0.0956(8) 0.252(10) Uani 1 1 d DU . . H5A H 0.3170 0.4177 -0.0845 0.303 Uiso 1 1 calc R . . H5B H 0.2411 0.4093 -0.1054 0.303 Uiso 1 1 calc R . . C6 C 0.2909(12) 0.301(3) -0.1463(8) 0.239(11) Uani 1 1 d DU . . H6A H 0.2863 0.3752 -0.1719 0.359 Uiso 1 1 calc R . . H6B H 0.2585 0.2311 -0.1593 0.359 Uiso 1 1 calc R . . H6C H 0.3346 0.2623 -0.1416 0.359 Uiso 1 1 calc R . . O4 O 0.1984(5) 0.1192(13) -0.0135(5) 0.159(5) Uani 1 1 d DU . . C7 C 0.1617(11) 0.072(2) -0.0556(8) 0.221(9) Uani 1 1 d DU . . H7A H 0.1798 0.1007 -0.0862 0.265 Uiso 1 1 calc R . . H7B H 0.1182 0.1143 -0.0594 0.265 Uiso 1 1 calc R . . C8 C 0.1531(12) -0.079(2) -0.0579(11) 0.251(11) Uani 1 1 d DU . . H8A H 0.1273 -0.1052 -0.0925 0.376 Uiso 1 1 calc R . . H8B H 0.1306 -0.1085 -0.0302 0.376 Uiso 1 1 calc R . . H8C H 0.1959 -0.1232 -0.0524 0.376 Uiso 1 1 calc R . . O5 O 0.3303(4) 0.1419(10) 0.0312(4) 0.102(3) Uani 1 1 d DU . . C9 C 0.3492(9) 0.066(2) -0.0028(8) 0.182(8) Uani 1 1 d DU . . H9A H 0.3335 0.1086 -0.0377 0.218 Uiso 1 1 calc R . . H9B H 0.3248 -0.0203 -0.0033 0.218 Uiso 1 1 calc R . . C10 C 0.4176(10) 0.028(3) -0.0006(10) 0.300(13) Uani 1 1 d DU . . H10A H 0.4200 -0.0344 -0.0296 0.451 Uiso 1 1 calc R . . H10B H 0.4353 -0.0163 0.0332 0.451 Uiso 1 1 calc R . . H10C H 0.4430 0.1094 -0.0040 0.451 Uiso 1 1 calc R . . O7 O 0.4677(4) 0.0525(9) 0.1493(4) 0.089(3) Uani 1 1 d DU . . C18 C 0.4722(7) -0.0780(17) 0.1470(8) 0.162(7) Uani 1 1 d DU . . H18A H 0.4300 -0.1095 0.1260 0.194 Uiso 1 1 calc R . . H18B H 0.4744 -0.1109 0.1835 0.194 Uiso 1 1 calc R . . C19 C 0.5234(10) -0.1555(19) 0.1267(10) 0.243(11) Uani 1 1 d DU . . H19A H 0.5139 -0.2525 0.1269 0.364 Uiso 1 1 calc R . . H19B H 0.5662 -0.1379 0.1493 0.364 Uiso 1 1 calc R . . H19C H 0.5237 -0.1266 0.0905 0.364 Uiso 1 1 calc R . . O8 O 0.5549(4) 0.0496(11) 0.2456(4) 0.137(4) Uani 1 1 d DU . . C20 C 0.6039(10) 0.014(2) 0.2802(9) 0.240(9) Uani 1 1 d DU . . H20A H 0.6042 0.0744 0.3108 0.288 Uiso 1 1 calc R . . H20B H 0.6423 0.0397 0.2658 0.288 Uiso 1 1 calc R . . C21 C 0.6179(12) -0.122(2) 0.3026(11) 0.276(13) Uani 1 1 d DU . . H21A H 0.6607 -0.1227 0.3265 0.414 Uiso 1 1 calc R . . H21B H 0.6178 -0.1872 0.2739 0.414 Uiso 1 1 calc R . . H21C H 0.5846 -0.1479 0.3222 0.414 Uiso 1 1 calc R . . O9 O 0.5660(5) 0.3274(12) 0.2366(4) 0.136(4) Uani 1 1 d DU . . C22 C 0.6001(11) 0.390(2) 0.2751(8) 0.229(9) Uani 1 1 d DU . . H22A H 0.6317 0.3254 0.2955 0.275 Uiso 1 1 calc R . . H22B H 0.5712 0.4205 0.2985 0.275 Uiso 1 1 calc R . . C23 C 0.6366(14) 0.509(2) 0.2619(11) 0.314(14) Uani 1 1 d DU . . H23A H 0.6618 0.5485 0.2945 0.471 Uiso 1 1 calc R . . H23B H 0.6060 0.5759 0.2433 0.471 Uiso 1 1 calc R . . H23C H 0.6662 0.4802 0.2393 0.471 Uiso 1 1 calc R . . O10 O 0.5956(4) 0.1592(10) 0.1632(4) 0.130(4) Uani 1 1 d DU . . C24 C 0.6507(9) 0.122(2) 0.1567(11) 0.240(9) Uani 1 1 d DU . . H24A H 0.6424 0.0683 0.1237 0.288 Uiso 1 1 calc R . . H24B H 0.6668 0.0569 0.1856 0.288 Uiso 1 1 calc R . . C25 C 0.7068(10) 0.209(2) 0.1538(11) 0.257(11) Uani 1 1 d DU . . H25A H 0.7444 0.1531 0.1513 0.386 Uiso 1 1 calc R . . H25B H 0.7174 0.2657 0.1856 0.386 Uiso 1 1 calc R . . H25C H 0.6958 0.2677 0.1226 0.386 Uiso 1 1 calc R . . O11 O 0.4855(3) 0.3100(9) 0.1370(3) 0.089(3) Uani 1 1 d DU . . C26 C 0.5052(18) 0.322(3) 0.0927(10) 0.138(9) Uiso 0.51(2) 1 d PDU A 1 H26A H 0.4690 0.2994 0.0628 0.165 Uiso 0.51(2) 1 calc PR A 1 H26B H 0.5411 0.2570 0.0923 0.165 Uiso 0.51(2) 1 calc PR A 1 C27 C 0.5295(17) 0.469(3) 0.0858(14) 0.166(14) Uiso 0.51(2) 1 d PDU A 1 H27A H 0.5446 0.4756 0.0526 0.249 Uiso 0.51(2) 1 calc PR A 1 H27B H 0.5653 0.4912 0.1154 0.249 Uiso 0.51(2) 1 calc PR A 1 H27C H 0.4936 0.5329 0.0852 0.249 Uiso 0.51(2) 1 calc PR A 1 C26' C 0.5155(16) 0.398(3) 0.1133(10) 0.124(9) Uiso 0.49(2) 1 d PDU A 2 H26C H 0.5624 0.3997 0.1302 0.149 Uiso 0.49(2) 1 calc PR A 2 H26D H 0.4973 0.4890 0.1160 0.149 Uiso 0.49(2) 1 calc PR A 2 C27' C 0.5071(18) 0.357(4) 0.0536(10) 0.167(15) Uiso 0.49(2) 1 d PDU A 2 H27D H 0.5301 0.4222 0.0356 0.251 Uiso 0.49(2) 1 calc PR A 2 H27E H 0.4608 0.3568 0.0369 0.251 Uiso 0.49(2) 1 calc PR A 2 H27F H 0.5252 0.2664 0.0511 0.251 Uiso 0.49(2) 1 calc PR A 2 O6 O 0.2438(3) 0.2304(10) 0.0854(3) 0.097(3) Uani 1 1 d . . . N1 N 0.2938(5) 0.0099(14) 0.1529(5) 0.093(4) Uani 1 1 d . . . N2 N 0.0826(6) 0.1226(18) 0.1128(6) 0.155(6) Uani 1 1 d . A . C11 C 0.3227(7) -0.0481(14) 0.2061(6) 0.111(5) Uani 1 1 d . A . H11A H 0.3291 0.0242 0.2326 0.166 Uiso 1 1 calc R . . H11B H 0.3646 -0.0903 0.2052 0.166 Uiso 1 1 calc R . . H11C H 0.2931 -0.1163 0.2154 0.166 Uiso 1 1 calc R . . C12 C 0.2855(7) -0.1029(15) 0.1140(6) 0.115(5) Uani 1 1 d . A . H12A H 0.2669 -0.0678 0.0787 0.173 Uiso 1 1 calc R . . H12B H 0.2563 -0.1711 0.1238 0.173 Uiso 1 1 calc R . . H12C H 0.3279 -0.1441 0.1140 0.173 Uiso 1 1 calc R . . C13 C 0.2301(6) 0.0737(16) 0.1546(6) 0.111(5) Uani 1 1 d . A . H13A H 0.2367 0.1408 0.1836 0.133 Uiso 1 1 calc R . . H13B H 0.2002 0.0031 0.1628 0.133 Uiso 1 1 calc R . . C14 C 0.1981(6) 0.1439(17) 0.1033(7) 0.111(5) Uani 1 1 d . A . H14 H 0.1835 0.0730 0.0758 0.134 Uiso 1 1 calc R . . C15 C 0.1381(6) 0.2248(18) 0.1107(6) 0.141(7) Uani 1 1 d . . . H15A H 0.1246 0.2886 0.0810 0.169 Uiso 1 1 calc R A . H15B H 0.1485 0.2775 0.1440 0.169 Uiso 1 1 calc R . . C16 C 0.0480(9) 0.086(3) 0.0575(10) 0.291(17) Uani 1 1 d . . . H16A H 0.0782 0.0394 0.0395 0.437 Uiso 1 1 calc R A . H16B H 0.0323 0.1691 0.0381 0.437 Uiso 1 1 calc R . . H16C H 0.0111 0.0272 0.0591 0.437 Uiso 1 1 calc R . . C17 C 0.0359(7) 0.202(2) 0.1402(8) 0.204(10) Uani 1 1 d . . . H17A H 0.0591 0.2307 0.1753 0.305 Uiso 1 1 calc R A . H17B H -0.0008 0.1439 0.1437 0.305 Uiso 1 1 calc R . . H17C H 0.0197 0.2816 0.1190 0.305 Uiso 1 1 calc R . . O12 O 0.4413(4) 0.2245(9) 0.2197(3) 0.082(2) Uani 1 1 d . . . N3 N 0.3464(6) 0.4344(12) 0.1898(5) 0.089(3) Uani 1 1 d . . . C28 C 0.2785(6) 0.4853(14) 0.1777(6) 0.118(6) Uani 1 1 d . A . H28A H 0.2683 0.5213 0.1417 0.177 Uiso 1 1 calc R . . H28B H 0.2737 0.5572 0.2027 0.177 Uiso 1 1 calc R . . H28C H 0.2486 0.4111 0.1808 0.177 Uiso 1 1 calc R . . C29 C 0.3915(7) 0.5499(15) 0.1854(7) 0.128(6) Uani 1 1 d . A . H29A H 0.3826 0.5836 0.1490 0.191 Uiso 1 1 calc R . . H29B H 0.4367 0.5185 0.1950 0.191 Uiso 1 1 calc R . . H29C H 0.3847 0.6228 0.2093 0.191 Uiso 1 1 calc R . . C30 C 0.3627(7) 0.3785(16) 0.2432(6) 0.109(5) Uani 1 1 d . A . H30A H 0.3300 0.3089 0.2468 0.131 Uiso 1 1 calc R . . H30B H 0.3597 0.4516 0.2687 0.131 Uiso 1 1 calc R . . C31 C 0.4296(7) 0.3157(17) 0.2574(5) 0.111(5) Uani 1 1 d D A . H31 H 0.4661 0.3792 0.2718 0.133 Uiso 1 1 calc R B 1 C32 C 0.413(3) 0.209(4) 0.2976(16) 0.150(19) Uiso 0.338(16) 1 d PDU A 1 H32A H 0.3729 0.1604 0.2801 0.180 Uiso 0.338(16) 1 calc PR A 1 H32B H 0.4486 0.1411 0.3043 0.180 Uiso 0.338(16) 1 calc PR A 1 N4 N 0.4036(16) 0.257(4) 0.3472(14) 0.100(11) Uiso 0.338(16) 1 d PDU A 1 C33 C 0.450(3) 0.346(6) 0.378(3) 0.22(3) Uiso 0.338(16) 1 d PDU A 1 H33A H 0.4354 0.3712 0.4099 0.336 Uiso 0.338(16) 1 calc PR A 1 H33B H 0.4534 0.4279 0.3568 0.336 Uiso 0.338(16) 1 calc PR A 1 H33C H 0.4922 0.3015 0.3867 0.336 Uiso 0.338(16) 1 calc PR A 1 C34 C 0.395(3) 0.189(6) 0.394(2) 0.11(2) Uiso 0.338(16) 1 d PDU A 1 H34A H 0.3612 0.2350 0.4083 0.167 Uiso 0.338(16) 1 calc PR A 1 H34B H 0.4363 0.1918 0.4203 0.167 Uiso 0.338(16) 1 calc PR A 1 H34C H 0.3826 0.0951 0.3859 0.167 Uiso 0.338(16) 1 calc PR A 1 C32' C 0.4517(9) 0.279(2) 0.3162(7) 0.091(7) Uiso 0.662(16) 1 d PDU A 2 H32C H 0.4974 0.2471 0.3241 0.110 Uiso 0.662(16) 1 calc PR A 2 H32D H 0.4476 0.3572 0.3391 0.110 Uiso 0.662(16) 1 calc PR A 2 N4' N 0.4087(8) 0.1734(18) 0.3235(8) 0.086(5) Uiso 0.662(16) 1 d PDU A 2 C33' C 0.393(2) 0.184(5) 0.3758(13) 0.157(16) Uiso 0.662(16) 1 d PDU A 2 H33D H 0.3613 0.1147 0.3797 0.236 Uiso 0.662(16) 1 calc PR A 2 H33E H 0.3750 0.2740 0.3799 0.236 Uiso 0.662(16) 1 calc PR A 2 H33F H 0.4329 0.1716 0.4029 0.236 Uiso 0.662(16) 1 calc PR A 2 C34' C 0.4354(11) 0.043(2) 0.3212(9) 0.124(10) Uiso 0.662(16) 1 d PDU A 2 H34D H 0.4026 -0.0250 0.3244 0.187 Uiso 0.662(16) 1 calc PR A 2 H34E H 0.4732 0.0326 0.3503 0.187 Uiso 0.662(16) 1 calc PR A 2 H34F H 0.4489 0.0320 0.2875 0.187 Uiso 0.662(16) 1 calc PR A 2 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 Sr1 0.0591(7) 0.0904(10) 0.0747(9) 0.0107(8) 0.0284(6) 0.0089(7) Nb1 0.0852(9) 0.1383(14) 0.0770(10) 0.0219(10) 0.0150(7) 0.0138(9) Nb2 0.0596(7) 0.0916(10) 0.1074(11) -0.0051(9) 0.0194(7) 0.0128(7) O1 0.099(7) 0.103(8) 0.121(9) 0.033(7) 0.040(6) 0.008(6) C1 0.176(16) 0.189(19) 0.184(17) 0.027(16) -0.032(14) 0.015(15) C2 0.28(3) 0.148(19) 0.25(3) -0.016(18) 0.00(2) 0.015(18) O2 0.134(9) 0.181(12) 0.117(10) 0.065(8) -0.009(7) 0.050(8) C3 0.222(18) 0.29(2) 0.210(19) 0.037(17) 0.020(18) 0.015(19) C4 0.153(18) 0.38(3) 0.23(2) 0.01(2) -0.058(19) 0.01(2) O3 0.202(10) 0.187(11) 0.074(8) 0.052(8) 0.038(8) 0.028(9) C5 0.307(19) 0.230(19) 0.21(2) -0.012(18) 0.03(2) 0.038(17) C6 0.28(2) 0.28(3) 0.17(2) -0.02(2) 0.082(19) 0.02(2) O4 0.092(7) 0.252(13) 0.105(10) 0.011(9) -0.043(6) -0.024(8) C7 0.172(16) 0.29(2) 0.196(18) 0.032(19) 0.034(14) -0.022(18) C8 0.23(2) 0.20(2) 0.32(3) -0.06(2) 0.06(2) -0.01(2) O5 0.099(6) 0.130(9) 0.080(8) -0.034(6) 0.029(5) 0.008(6) C9 0.159(14) 0.226(18) 0.137(16) 0.008(14) -0.021(14) 0.001(15) C10 0.22(2) 0.48(3) 0.22(3) -0.10(2) 0.08(2) 0.01(3) O7 0.070(5) 0.065(6) 0.136(8) -0.009(6) 0.031(5) 0.011(5) C18 0.088(10) 0.172(15) 0.223(16) -0.043(15) 0.029(11) -0.003(12) C19 0.21(2) 0.168(19) 0.35(3) -0.115(19) 0.07(2) -0.005(16) O8 0.064(6) 0.186(10) 0.144(10) 0.035(8) -0.015(6) 0.056(6) C20 0.189(17) 0.256(19) 0.27(2) 0.044(18) 0.045(16) 0.026(17) C21 0.26(2) 0.23(2) 0.34(3) 0.08(2) 0.06(2) 0.09(2) O9 0.097(7) 0.170(10) 0.126(10) -0.053(8) -0.012(6) -0.007(7) C22 0.221(19) 0.25(2) 0.212(19) -0.001(18) 0.024(16) -0.037(16) C23 0.45(4) 0.20(2) 0.28(3) 0.04(2) 0.05(3) -0.10(3) O10 0.054(5) 0.160(9) 0.183(10) -0.036(7) 0.045(6) 0.030(6) C24 0.200(17) 0.235(18) 0.279(18) -0.053(16) 0.032(18) -0.016(16) C25 0.175(19) 0.27(3) 0.33(3) -0.03(2) 0.06(2) -0.058(18) O11 0.076(5) 0.104(6) 0.100(7) 0.009(6) 0.051(5) -0.016(5) O6 0.053(4) 0.153(8) 0.089(7) 0.025(6) 0.023(4) 0.013(5) N1 0.055(7) 0.130(11) 0.098(11) 0.024(9) 0.022(7) 0.003(7) N2 0.066(8) 0.280(19) 0.123(13) 0.037(12) 0.031(9) -0.004(10) C11 0.100(11) 0.112(12) 0.129(15) 0.046(11) 0.043(11) 0.016(9) C12 0.112(12) 0.104(13) 0.124(15) 0.014(12) 0.012(10) -0.025(10) C13 0.077(10) 0.173(16) 0.089(13) 0.031(11) 0.033(9) 0.007(10) C14 0.048(8) 0.173(16) 0.119(14) 0.025(12) 0.029(9) -0.001(9) C15 0.066(9) 0.213(18) 0.153(15) 0.082(14) 0.044(9) 0.037(11) C16 0.100(15) 0.59(5) 0.18(2) -0.03(3) 0.025(16) -0.10(2) C17 0.080(10) 0.34(3) 0.20(2) 0.08(2) 0.066(13) 0.034(15) O12 0.085(5) 0.102(7) 0.064(6) -0.008(6) 0.025(4) 0.022(5) N3 0.101(9) 0.089(9) 0.083(10) -0.007(8) 0.032(7) 0.037(8) C28 0.117(12) 0.122(13) 0.129(15) 0.037(10) 0.059(11) 0.077(10) C29 0.124(13) 0.097(13) 0.156(17) -0.013(12) 0.017(12) 0.022(11) C30 0.101(11) 0.146(14) 0.078(12) 0.003(11) 0.012(9) 0.049(10) C31 0.132(13) 0.139(14) 0.057(10) 0.015(10) 0.008(9) 0.056(11) _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 Sr1 O5 2.488(10) . ? Sr1 O11 2.534(7) . ? Sr1 O12 2.581(8) . ? Sr1 O6 2.586(7) . ? Sr1 O7 2.612(8) . ? Sr1 O1 2.641(10) . ? Sr1 N3 2.768(10) . ? Sr1 N1 2.774(11) . ? Sr1 Nb2 3.4028(16) . ? Sr1 Nb1 3.4072(18) . ? Nb1 O3 1.797(10) . ? Nb1 O2 1.827(11) . ? Nb1 O4 1.884(12) . ? Nb1 O1 1.945(11) . ? Nb1 O6 2.006(8) . ? Nb1 O5 2.007(9) . ? Nb2 O10 1.831(8) . ? Nb2 O8 1.850(10) . ? Nb2 O9 1.859(10) . ? Nb2 O7 1.968(9) . ? Nb2 O11 1.985(9) . ? Nb2 O12 2.020(8) . ? O1 C1 1.270(14) . ? C1 C2 1.491(12) . ? O2 C3 1.251(15) . ? C3 C4 1.467(13) . ? O3 C5 1.245(15) . ? C5 C6 1.451(13) . ? O4 C7 1.270(15) . ? C7 C8 1.494(13) . ? O5 C9 1.269(14) . ? C9 C10 1.460(13) . ? O7 C18 1.283(13) . ? C18 C19 1.487(12) . ? O8 C20 1.251(15) . ? C20 C21 1.459(13) . ? O9 C22 1.248(15) . ? C22 C23 1.464(13) . ? O10 C24 1.245(15) . ? C24 C25 1.462(13) . ? O11 C26' 1.287(17) . ? O11 C26 1.292(17) . ? C26 C27 1.550(14) . ? C26' C27' 1.552(14) . ? O6 C14 1.418(14) . ? N1 C12 1.473(16) . ? N1 C13 1.474(15) . ? N1 C11 1.484(15) . ? N2 C16 1.49(2) . ? N2 C17 1.52(2) . ? N2 C15 1.537(18) . ? C13 C14 1.510(17) . ? C14 C15 1.523(17) . ? O12 C31 1.375(14) . ? N3 C30 1.446(15) . ? N3 C28 1.469(14) . ? N3 C29 1.488(16) . ? C30 C31 1.495(16) . ? C31 C32' 1.525(19) . ? C31 C32 1.56(3) . ? C32 N4 1.41(3) . ? N4 C33 1.41(2) . ? N4 C34 1.41(2) . ? C32' N4' 1.40(2) . ? N4' C34' 1.394(18) . ? N4' C33' 1.45(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Sr1 O11 109.5(3) . . ? O5 Sr1 O12 156.7(3) . . ? O11 Sr1 O12 61.5(3) . . ? O5 Sr1 O6 62.6(3) . . ? O11 Sr1 O6 153.6(3) . . ? O12 Sr1 O6 135.2(3) . . ? O5 Sr1 O7 96.5(3) . . ? O11 Sr1 O7 60.0(3) . . ? O12 Sr1 O7 60.2(3) . . ? O6 Sr1 O7 142.5(3) . . ? O5 Sr1 O1 59.9(3) . . ? O11 Sr1 O1 95.7(3) . . ? O12 Sr1 O1 138.5(3) . . ? O6 Sr1 O1 58.1(3) . . ? O7 Sr1 O1 140.0(3) . . ? O5 Sr1 N3 139.0(3) . . ? O11 Sr1 N3 86.8(3) . . ? O12 Sr1 N3 64.1(3) . . ? O6 Sr1 N3 85.9(3) . . ? O7 Sr1 N3 123.6(3) . . ? O1 Sr1 N3 81.8(3) . . ? O5 Sr1 N1 86.1(4) . . ? O11 Sr1 N1 142.9(3) . . ? O12 Sr1 N1 90.8(3) . . ? O6 Sr1 N1 63.5(3) . . ? O7 Sr1 N1 85.6(3) . . ? O1 Sr1 N1 120.9(3) . . ? N3 Sr1 N1 103.4(4) . . ? O5 Sr1 Nb2 123.8(2) . . ? O11 Sr1 Nb2 35.4(2) . . ? O12 Sr1 Nb2 36.28(17) . . ? O6 Sr1 Nb2 169.99(19) . . ? O7 Sr1 Nb2 35.2(2) . . ? O1 Sr1 Nb2 131.0(2) . . ? N3 Sr1 Nb2 91.5(2) . . ? N1 Sr1 Nb2 107.9(2) . . ? O5 Sr1 Nb1 35.7(2) . . ? O11 Sr1 Nb1 123.0(2) . . ? O12 Sr1 Nb1 167.52(19) . . ? O6 Sr1 Nb1 35.90(18) . . ? O7 Sr1 Nb1 132.2(2) . . ? O1 Sr1 Nb1 34.7(2) . . ? N3 Sr1 Nb1 103.8(2) . . ? N1 Sr1 Nb1 89.6(3) . . ? Nb2 Sr1 Nb1 153.63(5) . . ? O3 Nb1 O2 93.4(5) . . ? O3 Nb1 O4 94.2(6) . . ? O2 Nb1 O4 94.6(5) . . ? O3 Nb1 O1 95.2(5) . . ? O2 Nb1 O1 93.9(5) . . ? O4 Nb1 O1 166.9(4) . . ? O3 Nb1 O6 171.4(4) . . ? O2 Nb1 O6 94.0(4) . . ? O4 Nb1 O6 89.4(5) . . ? O1 Nb1 O6 80.0(4) . . ? O3 Nb1 O5 90.1(5) . . ? O2 Nb1 O5 174.0(5) . . ? O4 Nb1 O5 90.0(4) . . ? O1 Nb1 O5 81.0(4) . . ? O6 Nb1 O5 82.2(4) . . ? O3 Nb1 Sr1 122.5(4) . . ? O2 Nb1 Sr1 127.8(4) . . ? O4 Nb1 Sr1 116.4(3) . . ? O1 Nb1 Sr1 50.6(3) . . ? O6 Nb1 Sr1 49.1(2) . . ? O5 Nb1 Sr1 46.3(3) . . ? O10 Nb2 O8 92.6(5) . . ? O10 Nb2 O9 92.5(5) . . ? O8 Nb2 O9 95.4(5) . . ? O10 Nb2 O7 95.4(4) . . ? O8 Nb2 O7 91.8(4) . . ? O9 Nb2 O7 169.1(4) . . ? O10 Nb2 O11 89.5(4) . . ? O8 Nb2 O11 172.9(4) . . ? O9 Nb2 O11 91.3(4) . . ? O7 Nb2 O11 81.3(4) . . ? O10 Nb2 O12 170.9(4) . . ? O8 Nb2 O12 96.2(4) . . ? O9 Nb2 O12 89.5(4) . . ? O7 Nb2 O12 81.6(3) . . ? O11 Nb2 O12 81.5(3) . . ? O10 Nb2 Sr1 122.7(3) . . ? O8 Nb2 Sr1 126.1(3) . . ? O9 Nb2 Sr1 119.3(3) . . ? O7 Nb2 Sr1 49.9(2) . . ? O11 Nb2 Sr1 47.7(2) . . ? O12 Nb2 Sr1 49.1(2) . . ? C1 O1 Nb1 132.6(13) . . ? C1 O1 Sr1 125.5(11) . . ? Nb1 O1 Sr1 94.7(4) . . ? O1 C1 C2 126.5(19) . . ? C3 O2 Nb1 152.1(15) . . ? O2 C3 C4 120(2) . . ? C5 O3 Nb1 161.5(16) . . ? O3 C5 C6 134(2) . . ? C7 O4 Nb1 140.9(14) . . ? O4 C7 C8 116(2) . . ? C9 O5 Nb1 121.8(12) . . ? C9 O5 Sr1 139.6(11) . . ? Nb1 O5 Sr1 98.0(4) . . ? O5 C9 C10 124.1(18) . . ? C18 O7 Nb2 129.2(11) . . ? C18 O7 Sr1 132.8(9) . . ? Nb2 O7 Sr1 94.9(3) . . ? O7 C18 C19 126.0(16) . . ? C20 O8 Nb2 142.4(14) . . ? O8 C20 C21 127(2) . . ? C22 O9 Nb2 159.8(16) . . ? O9 C22 C23 116(2) . . ? C24 O10 Nb2 159.5(16) . . ? O10 C24 C25 127(2) . . ? C26' O11 C26 41.3(16) . . ? C26' O11 Nb2 127.1(16) . . ? C26 O11 Nb2 123.8(17) . . ? C26' O11 Sr1 135.7(16) . . ? C26 O11 Sr1 113.1(16) . . ? Nb2 O11 Sr1 96.9(3) . . ? O11 C26 C27 111(2) . . ? O11 C26' C27' 109(2) . . ? C14 O6 Nb1 129.0(9) . . ? C14 O6 Sr1 122.7(7) . . ? Nb1 O6 Sr1 95.0(3) . . ? C12 N1 C13 111.0(11) . . ? C12 N1 C11 107.6(12) . . ? C13 N1 C11 109.2(11) . . ? C12 N1 Sr1 112.1(8) . . ? C13 N1 Sr1 104.4(8) . . ? C11 N1 Sr1 112.5(8) . . ? C16 N2 C17 109.3(14) . . ? C16 N2 C15 109.9(14) . . ? C17 N2 C15 103.8(15) . . ? N1 C13 C14 113.7(11) . . ? O6 C14 C13 110.5(10) . . ? O6 C14 C15 110.6(12) . . ? C13 C14 C15 110.6(13) . . ? C14 C15 N2 107.8(14) . . ? C31 O12 Nb2 129.8(9) . . ? C31 O12 Sr1 121.1(7) . . ? Nb2 O12 Sr1 94.6(3) . . ? C30 N3 C28 110.7(11) . . ? C30 N3 C29 109.4(12) . . ? C28 N3 C29 108.7(11) . . ? C30 N3 Sr1 104.4(8) . . ? C28 N3 Sr1 113.8(9) . . ? C29 N3 Sr1 109.8(8) . . ? N3 C30 C31 114.2(12) . . ? O12 C31 C30 112.8(12) . . ? O12 C31 C32' 118.7(13) . . ? C30 C31 C32' 114.4(14) . . ? O12 C31 C32 97(2) . . ? C30 C31 C32 97(3) . . ? C32' C31 C32 41(2) . . ? N4 C32 C31 118(3) . . ? C32 N4 C33 120(4) . . ? C32 N4 C34 133(4) . . ? C33 N4 C34 91(4) . . ? N4' C32' C31 103.7(16) . . ? C34' N4' C32' 113.3(17) . . ? C34' N4' C33' 106(2) . . ? C32' N4' C33' 110(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Sr1 Nb1 O3 -52.7(6) . . . . ? O11 Sr1 Nb1 O3 24.5(6) . . . . ? O12 Sr1 Nb1 O3 131.7(10) . . . . ? O6 Sr1 Nb1 O3 -178.0(6) . . . . ? O7 Sr1 Nb1 O3 -53.0(6) . . . . ? O1 Sr1 Nb1 O3 67.5(6) . . . . ? N3 Sr1 Nb1 O3 119.7(6) . . . . ? N1 Sr1 Nb1 O3 -136.6(6) . . . . ? Nb2 Sr1 Nb1 O3 -4.0(5) . . . . ? O5 Sr1 Nb1 O2 -178.4(6) . . . . ? O11 Sr1 Nb1 O2 -101.2(5) . . . . ? O12 Sr1 Nb1 O2 6.0(10) . . . . ? O6 Sr1 Nb1 O2 56.4(6) . . . . ? O7 Sr1 Nb1 O2 -178.7(5) . . . . ? O1 Sr1 Nb1 O2 -58.2(6) . . . . ? N3 Sr1 Nb1 O2 -6.0(6) . . . . ? N1 Sr1 Nb1 O2 97.7(6) . . . . ? Nb2 Sr1 Nb1 O2 -129.6(5) . . . . ? O5 Sr1 Nb1 O4 61.6(6) . . . . ? O11 Sr1 Nb1 O4 138.9(5) . . . . ? O12 Sr1 Nb1 O4 -113.9(10) . . . . ? O6 Sr1 Nb1 O4 -63.6(6) . . . . ? O7 Sr1 Nb1 O4 61.3(5) . . . . ? O1 Sr1 Nb1 O4 -178.1(6) . . . . ? N3 Sr1 Nb1 O4 -125.9(5) . . . . ? N1 Sr1 Nb1 O4 -22.3(5) . . . . ? Nb2 Sr1 Nb1 O4 110.4(5) . . . . ? O5 Sr1 Nb1 O1 -120.2(6) . . . . ? O11 Sr1 Nb1 O1 -43.0(4) . . . . ? O12 Sr1 Nb1 O1 64.2(9) . . . . ? O6 Sr1 Nb1 O1 114.5(5) . . . . ? O7 Sr1 Nb1 O1 -120.5(4) . . . . ? N3 Sr1 Nb1 O1 52.2(5) . . . . ? N1 Sr1 Nb1 O1 155.9(5) . . . . ? Nb2 Sr1 Nb1 O1 -71.4(4) . . . . ? O5 Sr1 Nb1 O6 125.2(5) . . . . ? O11 Sr1 Nb1 O6 -157.5(4) . . . . ? O12 Sr1 Nb1 O6 -50.4(9) . . . . ? O7 Sr1 Nb1 O6 124.9(4) . . . . ? O1 Sr1 Nb1 O6 -114.5(5) . . . . ? N3 Sr1 Nb1 O6 -62.3(5) . . . . ? N1 Sr1 Nb1 O6 41.3(4) . . . . ? Nb2 Sr1 Nb1 O6 174.0(4) . . . . ? O11 Sr1 Nb1 O5 77.2(5) . . . . ? O12 Sr1 Nb1 O5 -175.6(10) . . . . ? O6 Sr1 Nb1 O5 -125.2(5) . . . . ? O7 Sr1 Nb1 O5 -0.3(5) . . . . ? O1 Sr1 Nb1 O5 120.2(6) . . . . ? N3 Sr1 Nb1 O5 172.4(5) . . . . ? N1 Sr1 Nb1 O5 -83.9(5) . . . . ? Nb2 Sr1 Nb1 O5 48.8(4) . . . . ? O5 Sr1 Nb2 O10 22.3(5) . . . . ? O11 Sr1 Nb2 O10 -53.3(5) . . . . ? O12 Sr1 Nb2 O10 -174.8(5) . . . . ? O6 Sr1 Nb2 O10 149.8(13) . . . . ? O7 Sr1 Nb2 O10 66.7(5) . . . . ? O1 Sr1 Nb2 O10 -55.3(5) . . . . ? N3 Sr1 Nb2 O10 -135.6(5) . . . . ? N1 Sr1 Nb2 O10 119.8(5) . . . . ? Nb1 Sr1 Nb2 O10 -9.7(4) . . . . ? O5 Sr1 Nb2 O8 -100.0(5) . . . . ? O11 Sr1 Nb2 O8 -175.6(6) . . . . ? O12 Sr1 Nb2 O8 62.9(5) . . . . ? O6 Sr1 Nb2 O8 27.5(13) . . . . ? O7 Sr1 Nb2 O8 -55.6(6) . . . . ? O1 Sr1 Nb2 O8 -177.6(5) . . . . ? N3 Sr1 Nb2 O8 102.1(5) . . . . ? N1 Sr1 Nb2 O8 -2.5(5) . . . . ? Nb1 Sr1 Nb2 O8 -131.9(5) . . . . ? O5 Sr1 Nb2 O9 137.1(5) . . . . ? O11 Sr1 Nb2 O9 61.6(5) . . . . ? O12 Sr1 Nb2 O9 -60.0(5) . . . . ? O6 Sr1 Nb2 O9 -95.3(13) . . . . ? O7 Sr1 Nb2 O9 -178.4(6) . . . . ? O1 Sr1 Nb2 O9 59.6(5) . . . . ? N3 Sr1 Nb2 O9 -20.8(5) . . . . ? N1 Sr1 Nb2 O9 -125.4(5) . . . . ? Nb1 Sr1 Nb2 O9 105.2(4) . . . . ? O5 Sr1 Nb2 O7 -44.4(5) . . . . ? O11 Sr1 Nb2 O7 -120.0(5) . . . . ? O12 Sr1 Nb2 O7 118.5(5) . . . . ? O6 Sr1 Nb2 O7 83.1(13) . . . . ? O1 Sr1 Nb2 O7 -122.0(5) . . . . ? N3 Sr1 Nb2 O7 157.7(4) . . . . ? N1 Sr1 Nb2 O7 53.1(5) . . . . ? Nb1 Sr1 Nb2 O7 -76.3(4) . . . . ? O5 Sr1 Nb2 O11 75.5(4) . . . . ? O12 Sr1 Nb2 O11 -121.6(5) . . . . ? O6 Sr1 Nb2 O11 -156.9(13) . . . . ? O7 Sr1 Nb2 O11 120.0(5) . . . . ? O1 Sr1 Nb2 O11 -2.0(5) . . . . ? N3 Sr1 Nb2 O11 -82.4(4) . . . . ? N1 Sr1 Nb2 O11 173.0(5) . . . . ? Nb1 Sr1 Nb2 O11 43.6(3) . . . . ? O5 Sr1 Nb2 O12 -162.9(4) . . . . ? O11 Sr1 Nb2 O12 121.6(5) . . . . ? O6 Sr1 Nb2 O12 -35.3(12) . . . . ? O7 Sr1 Nb2 O12 -118.5(5) . . . . ? O1 Sr1 Nb2 O12 119.6(4) . . . . ? N3 Sr1 Nb2 O12 39.2(4) . . . . ? N1 Sr1 Nb2 O12 -65.4(4) . . . . ? Nb1 Sr1 Nb2 O12 165.2(3) . . . . ? O3 Nb1 O1 C1 21.7(18) . . . . ? O2 Nb1 O1 C1 -72.1(18) . . . . ? O4 Nb1 O1 C1 158(2) . . . . ? O6 Nb1 O1 C1 -165.5(18) . . . . ? O5 Nb1 O1 C1 110.9(17) . . . . ? Sr1 Nb1 O1 C1 150.2(19) . . . . ? O3 Nb1 O1 Sr1 -128.5(4) . . . . ? O2 Nb1 O1 Sr1 137.7(4) . . . . ? O4 Nb1 O1 Sr1 7(2) . . . . ? O6 Nb1 O1 Sr1 44.3(3) . . . . ? O5 Nb1 O1 Sr1 -39.3(4) . . . . ? O5 Sr1 O1 C1 -117.7(17) . . . . ? O11 Sr1 O1 C1 -8.4(17) . . . . ? O12 Sr1 O1 C1 43.8(18) . . . . ? O6 Sr1 O1 C1 167.8(18) . . . . ? O7 Sr1 O1 C1 -56.8(19) . . . . ? N3 Sr1 O1 C1 77.5(17) . . . . ? N1 Sr1 O1 C1 178.3(17) . . . . ? Nb2 Sr1 O1 C1 -7.2(18) . . . . ? Nb1 Sr1 O1 C1 -153.3(19) . . . . ? O5 Sr1 O1 Nb1 35.6(3) . . . . ? O11 Sr1 O1 Nb1 144.9(3) . . . . ? O12 Sr1 O1 Nb1 -162.9(3) . . . . ? O6 Sr1 O1 Nb1 -38.9(3) . . . . ? O7 Sr1 O1 Nb1 96.5(5) . . . . ? N3 Sr1 O1 Nb1 -129.2(4) . . . . ? N1 Sr1 O1 Nb1 -28.4(5) . . . . ? Nb2 Sr1 O1 Nb1 146.07(18) . . . . ? Nb1 O1 C1 C2 63(3) . . . . ? Sr1 O1 C1 C2 -155.0(17) . . . . ? O3 Nb1 O2 C3 -8(4) . . . . ? O4 Nb1 O2 C3 -102(4) . . . . ? O1 Nb1 O2 C3 88(4) . . . . ? O6 Nb1 O2 C3 168(4) . . . . ? O5 Nb1 O2 C3 118(5) . . . . ? Sr1 Nb1 O2 C3 129(4) . . . . ? Nb1 O2 C3 C4 148(2) . . . . ? O2 Nb1 O3 C5 23(6) . . . . ? O4 Nb1 O3 C5 118(6) . . . . ? O1 Nb1 O3 C5 -71(6) . . . . ? O6 Nb1 O3 C5 -127(5) . . . . ? O5 Nb1 O3 C5 -152(6) . . . . ? Sr1 Nb1 O3 C5 -117(5) . . . . ? Nb1 O3 C5 C6 -158(4) . . . . ? O3 Nb1 O4 C7 -29(2) . . . . ? O2 Nb1 O4 C7 65(2) . . . . ? O1 Nb1 O4 C7 -165(2) . . . . ? O6 Nb1 O4 C7 159(2) . . . . ? O5 Nb1 O4 C7 -119(2) . . . . ? Sr1 Nb1 O4 C7 -158(2) . . . . ? Nb1 O4 C7 C8 153.1(17) . . . . ? O3 Nb1 O5 C9 -34.4(16) . . . . ? O2 Nb1 O5 C9 -160(4) . . . . ? O4 Nb1 O5 C9 59.8(16) . . . . ? O1 Nb1 O5 C9 -129.7(16) . . . . ? O6 Nb1 O5 C9 149.2(16) . . . . ? Sr1 Nb1 O5 C9 -172.3(17) . . . . ? O3 Nb1 O5 Sr1 137.8(5) . . . . ? O2 Nb1 O5 Sr1 12(5) . . . . ? O4 Nb1 O5 Sr1 -128.0(5) . . . . ? O1 Nb1 O5 Sr1 42.5(4) . . . . ? O6 Nb1 O5 Sr1 -38.6(4) . . . . ? O11 Sr1 O5 C9 50(2) . . . . ? O12 Sr1 O5 C9 -13(3) . . . . ? O6 Sr1 O5 C9 -158(2) . . . . ? O7 Sr1 O5 C9 -10(2) . . . . ? O1 Sr1 O5 C9 135(2) . . . . ? N3 Sr1 O5 C9 159(2) . . . . ? N1 Sr1 O5 C9 -95(2) . . . . ? Nb2 Sr1 O5 C9 14(2) . . . . ? Nb1 Sr1 O5 C9 170(2) . . . . ? O11 Sr1 O5 Nb1 -119.8(4) . . . . ? O12 Sr1 O5 Nb1 177.6(5) . . . . ? O6 Sr1 O5 Nb1 32.7(3) . . . . ? O7 Sr1 O5 Nb1 179.8(4) . . . . ? O1 Sr1 O5 Nb1 -34.6(3) . . . . ? N3 Sr1 O5 Nb1 -11.3(7) . . . . ? N1 Sr1 O5 Nb1 94.7(4) . . . . ? Nb2 Sr1 O5 Nb1 -156.27(19) . . . . ? Nb1 O5 C9 C10 147(2) . . . . ? Sr1 O5 C9 C10 -22(4) . . . . ? O10 Nb2 O7 C18 68.8(14) . . . . ? O8 Nb2 O7 C18 -24.0(14) . . . . ? O9 Nb2 O7 C18 -155(2) . . . . ? O11 Nb2 O7 C18 157.5(14) . . . . ? O12 Nb2 O7 C18 -119.9(14) . . . . ? Sr1 Nb2 O7 C18 -162.1(15) . . . . ? O10 Nb2 O7 Sr1 -129.1(4) . . . . ? O8 Nb2 O7 Sr1 138.2(4) . . . . ? O9 Nb2 O7 Sr1 7(3) . . . . ? O11 Nb2 O7 Sr1 -40.4(3) . . . . ? O12 Nb2 O7 Sr1 42.2(3) . . . . ? O5 Sr1 O7 C18 -54.7(16) . . . . ? O11 Sr1 O7 C18 -163.5(16) . . . . ? O12 Sr1 O7 C18 124.3(16) . . . . ? O6 Sr1 O7 C18 -2.5(18) . . . . ? O1 Sr1 O7 C18 -104.3(16) . . . . ? N3 Sr1 O7 C18 133.9(15) . . . . ? N1 Sr1 O7 C18 30.8(16) . . . . ? Nb2 Sr1 O7 C18 161.1(17) . . . . ? Nb1 Sr1 O7 C18 -54.6(16) . . . . ? O5 Sr1 O7 Nb2 144.2(4) . . . . ? O11 Sr1 O7 Nb2 35.4(3) . . . . ? O12 Sr1 O7 Nb2 -36.8(3) . . . . ? O6 Sr1 O7 Nb2 -163.6(3) . . . . ? O1 Sr1 O7 Nb2 94.6(5) . . . . ? N3 Sr1 O7 Nb2 -27.1(5) . . . . ? N1 Sr1 O7 Nb2 -130.3(4) . . . . ? Nb1 Sr1 O7 Nb2 144.4(2) . . . . ? Nb2 O7 C18 C19 -69(3) . . . . ? Sr1 O7 C18 C19 135.6(17) . . . . ? O10 Nb2 O8 C20 54(3) . . . . ? O9 Nb2 O8 C20 -39(3) . . . . ? O7 Nb2 O8 C20 149(3) . . . . ? O11 Nb2 O8 C20 161(3) . . . . ? O12 Nb2 O8 C20 -129(3) . . . . ? Sr1 Nb2 O8 C20 -172(2) . . . . ? Nb2 O8 C20 C21 -159.2(19) . . . . ? O10 Nb2 O9 C22 -90(4) . . . . ? O8 Nb2 O9 C22 3(4) . . . . ? O7 Nb2 O9 C22 133(4) . . . . ? O11 Nb2 O9 C22 -180(4) . . . . ? O12 Nb2 O9 C22 99(4) . . . . ? Sr1 Nb2 O9 C22 140(4) . . . . ? Nb2 O9 C22 C23 144(3) . . . . ? O8 Nb2 O10 C24 -16(4) . . . . ? O9 Nb2 O10 C24 80(4) . . . . ? O7 Nb2 O10 C24 -108(4) . . . . ? O11 Nb2 O10 C24 171(4) . . . . ? O12 Nb2 O10 C24 -178(3) . . . . ? Sr1 Nb2 O10 C24 -153(4) . . . . ? Nb2 O10 C24 C25 -112(4) . . . . ? O10 Nb2 O11 C26' -37.5(18) . . . . ? O8 Nb2 O11 C26' -145(3) . . . . ? O9 Nb2 O11 C26' 55.0(18) . . . . ? O7 Nb2 O11 C26' -133.0(18) . . . . ? O12 Nb2 O11 C26' 144.3(18) . . . . ? Sr1 Nb2 O11 C26' -175.1(19) . . . . ? O10 Nb2 O11 C26 13.7(17) . . . . ? O8 Nb2 O11 C26 -94(4) . . . . ? O9 Nb2 O11 C26 106.2(17) . . . . ? O7 Nb2 O11 C26 -81.8(17) . . . . ? O12 Nb2 O11 C26 -164.5(17) . . . . ? Sr1 Nb2 O11 C26 -123.9(18) . . . . ? O10 Nb2 O11 Sr1 137.6(4) . . . . ? O8 Nb2 O11 Sr1 30(3) . . . . ? O9 Nb2 O11 Sr1 -129.9(4) . . . . ? O7 Nb2 O11 Sr1 42.1(3) . . . . ? O12 Nb2 O11 Sr1 -40.6(3) . . . . ? O5 Sr1 O11 C26' 53(2) . . . . ? O12 Sr1 O11 C26' -151(2) . . . . ? O6 Sr1 O11 C26' -14(2) . . . . ? O7 Sr1 O11 C26' 139(2) . . . . ? O1 Sr1 O11 C26' -7(2) . . . . ? N3 Sr1 O11 C26' -89(2) . . . . ? N1 Sr1 O11 C26' 163(2) . . . . ? Nb2 Sr1 O11 C26' 174(2) . . . . ? Nb1 Sr1 O11 C26' 16(2) . . . . ? O5 Sr1 O11 C26 9.9(16) . . . . ? O12 Sr1 O11 C26 166.4(17) . . . . ? O6 Sr1 O11 C26 -57.5(18) . . . . ? O7 Sr1 O11 C26 96.2(16) . . . . ? O1 Sr1 O11 C26 -50.2(16) . . . . ? N3 Sr1 O11 C26 -131.5(16) . . . . ? N1 Sr1 O11 C26 120.3(17) . . . . ? Nb2 Sr1 O11 C26 131.4(17) . . . . ? Nb1 Sr1 O11 C26 -27.2(16) . . . . ? O5 Sr1 O11 Nb2 -121.4(4) . . . . ? O12 Sr1 O11 Nb2 35.0(3) . . . . ? O6 Sr1 O11 Nb2 171.2(5) . . . . ? O7 Sr1 O11 Nb2 -35.2(3) . . . . ? O1 Sr1 O11 Nb2 178.5(4) . . . . ? N3 Sr1 O11 Nb2 97.1(4) . . . . ? N1 Sr1 O11 Nb2 -11.0(7) . . . . ? Nb1 Sr1 O11 Nb2 -158.57(17) . . . . ? C26' O11 C26 C27 -9(3) . . . . ? Nb2 O11 C26 C27 -119(2) . . . . ? Sr1 O11 C26 C27 125(2) . . . . ? C26 O11 C26' C27' 14(3) . . . . ? Nb2 O11 C26' C27' 115(2) . . . . ? Sr1 O11 C26' C27' -57(3) . . . . ? O3 Nb1 O6 C14 -129(3) . . . . ? O2 Nb1 O6 C14 81.1(11) . . . . ? O4 Nb1 O6 C14 -13.5(10) . . . . ? O1 Nb1 O6 C14 174.3(10) . . . . ? O5 Nb1 O6 C14 -103.6(10) . . . . ? Sr1 Nb1 O6 C14 -140.2(11) . . . . ? O3 Nb1 O6 Sr1 11(4) . . . . ? O2 Nb1 O6 Sr1 -138.8(5) . . . . ? O4 Nb1 O6 Sr1 126.7(4) . . . . ? O1 Nb1 O6 Sr1 -45.5(3) . . . . ? O5 Nb1 O6 Sr1 36.6(4) . . . . ? O5 Sr1 O6 C14 111.3(10) . . . . ? O11 Sr1 O6 C14 -170.2(9) . . . . ? O12 Sr1 O6 C14 -49.9(11) . . . . ? O7 Sr1 O6 C14 49.0(11) . . . . ? O1 Sr1 O6 C14 -178.7(11) . . . . ? N3 Sr1 O6 C14 -95.9(10) . . . . ? N1 Sr1 O6 C14 11.3(10) . . . . ? Nb2 Sr1 O6 C14 -20.9(19) . . . . ? Nb1 Sr1 O6 C14 143.7(11) . . . . ? O5 Sr1 O6 Nb1 -32.5(3) . . . . ? O11 Sr1 O6 Nb1 46.1(8) . . . . ? O12 Sr1 O6 Nb1 166.3(3) . . . . ? O7 Sr1 O6 Nb1 -94.7(5) . . . . ? O1 Sr1 O6 Nb1 37.5(3) . . . . ? N3 Sr1 O6 Nb1 120.4(4) . . . . ? N1 Sr1 O6 Nb1 -132.4(5) . . . . ? Nb2 Sr1 O6 Nb1 -164.6(9) . . . . ? O5 Sr1 N1 C12 26.2(9) . . . . ? O11 Sr1 N1 C12 -91.5(10) . . . . ? O12 Sr1 N1 C12 -130.7(9) . . . . ? O6 Sr1 N1 C12 87.4(9) . . . . ? O7 Sr1 N1 C12 -70.6(9) . . . . ? O1 Sr1 N1 C12 77.5(9) . . . . ? N3 Sr1 N1 C12 165.8(9) . . . . ? Nb2 Sr1 N1 C12 -98.2(9) . . . . ? Nb1 Sr1 N1 C12 61.8(9) . . . . ? O5 Sr1 N1 C13 -94.0(9) . . . . ? O11 Sr1 N1 C13 148.3(8) . . . . ? O12 Sr1 N1 C13 109.1(9) . . . . ? O6 Sr1 N1 C13 -32.8(8) . . . . ? O7 Sr1 N1 C13 169.1(9) . . . . ? O1 Sr1 N1 C13 -42.7(10) . . . . ? N3 Sr1 N1 C13 45.6(9) . . . . ? Nb2 Sr1 N1 C13 141.6(8) . . . . ? Nb1 Sr1 N1 C13 -58.5(9) . . . . ? O5 Sr1 N1 C11 147.7(9) . . . . ? O11 Sr1 N1 C11 30.0(13) . . . . ? O12 Sr1 N1 C11 -9.2(9) . . . . ? O6 Sr1 N1 C11 -151.1(10) . . . . ? O7 Sr1 N1 C11 50.9(9) . . . . ? O1 Sr1 N1 C11 -161.0(8) . . . . ? N3 Sr1 N1 C11 -72.7(9) . . . . ? Nb2 Sr1 N1 C11 23.3(10) . . . . ? Nb1 Sr1 N1 C11 -176.7(9) . . . . ? C12 N1 C13 C14 -65.1(16) . . . . ? C11 N1 C13 C14 176.5(13) . . . . ? Sr1 N1 C13 C14 55.9(14) . . . . ? Nb1 O6 C14 C13 143.4(10) . . . . ? Sr1 O6 C14 C13 12.7(16) . . . . ? Nb1 O6 C14 C15 -93.8(14) . . . . ? Sr1 O6 C14 C15 135.5(10) . . . . ? N1 C13 C14 O6 -48.8(18) . . . . ? N1 C13 C14 C15 -171.5(13) . . . . ? O6 C14 C15 N2 162.6(12) . . . . ? C13 C14 C15 N2 -74.7(16) . . . . ? C16 N2 C15 C14 -83.5(18) . . . . ? C17 N2 C15 C14 159.7(13) . . . . ? O10 Nb2 O12 C31 -109(3) . . . . ? O8 Nb2 O12 C31 88.5(11) . . . . ? O9 Nb2 O12 C31 -6.8(11) . . . . ? O7 Nb2 O12 C31 179.4(10) . . . . ? O11 Nb2 O12 C31 -98.2(10) . . . . ? Sr1 Nb2 O12 C31 -137.8(11) . . . . ? O10 Nb2 O12 Sr1 28(3) . . . . ? O8 Nb2 O12 Sr1 -133.7(4) . . . . ? O9 Nb2 O12 Sr1 131.0(4) . . . . ? O7 Nb2 O12 Sr1 -42.8(3) . . . . ? O11 Nb2 O12 Sr1 39.6(3) . . . . ? O5 Sr1 O12 C31 -178.9(10) . . . . ? O11 Sr1 O12 C31 108.8(10) . . . . ? O6 Sr1 O12 C31 -45.3(11) . . . . ? O7 Sr1 O12 C31 178.6(11) . . . . ? O1 Sr1 O12 C31 45.3(11) . . . . ? N3 Sr1 O12 C31 7.6(10) . . . . ? N1 Sr1 O12 C31 -96.9(10) . . . . ? Nb2 Sr1 O12 C31 142.9(11) . . . . ? Nb1 Sr1 O12 C31 -5.4(16) . . . . ? O5 Sr1 O12 Nb2 38.2(9) . . . . ? O11 Sr1 O12 Nb2 -34.2(3) . . . . ? O6 Sr1 O12 Nb2 171.8(3) . . . . ? O7 Sr1 O12 Nb2 35.7(3) . . . . ? O1 Sr1 O12 Nb2 -97.7(4) . . . . ? N3 Sr1 O12 Nb2 -135.4(4) . . . . ? N1 Sr1 O12 Nb2 120.1(4) . . . . ? Nb1 Sr1 O12 Nb2 -148.3(7) . . . . ? O5 Sr1 N3 C30 153.8(8) . . . . ? O11 Sr1 N3 C30 -89.7(9) . . . . ? O12 Sr1 N3 C30 -30.1(8) . . . . ? O6 Sr1 N3 C30 115.7(9) . . . . ? O7 Sr1 N3 C30 -39.4(10) . . . . ? O1 Sr1 N3 C30 174.1(9) . . . . ? N1 Sr1 N3 C30 54.2(9) . . . . ? Nb2 Sr1 N3 C30 -54.7(8) . . . . ? Nb1 Sr1 N3 C30 147.1(8) . . . . ? O5 Sr1 N3 C28 33.0(12) . . . . ? O11 Sr1 N3 C28 149.5(9) . . . . ? O12 Sr1 N3 C28 -150.9(10) . . . . ? O6 Sr1 N3 C28 -5.1(9) . . . . ? O7 Sr1 N3 C28 -160.2(8) . . . . ? O1 Sr1 N3 C28 53.3(9) . . . . ? N1 Sr1 N3 C28 -66.6(10) . . . . ? Nb2 Sr1 N3 C28 -175.5(9) . . . . ? Nb1 Sr1 N3 C28 26.3(10) . . . . ? O5 Sr1 N3 C29 -89.1(10) . . . . ? O11 Sr1 N3 C29 27.4(9) . . . . ? O12 Sr1 N3 C29 87.0(9) . . . . ? O6 Sr1 N3 C29 -127.2(9) . . . . ? O7 Sr1 N3 C29 77.7(10) . . . . ? O1 Sr1 N3 C29 -68.8(9) . . . . ? N1 Sr1 N3 C29 171.3(9) . . . . ? Nb2 Sr1 N3 C29 62.5(9) . . . . ? Nb1 Sr1 N3 C29 -95.8(9) . . . . ? C28 N3 C30 C31 176.1(13) . . . . ? C29 N3 C30 C31 -64.2(16) . . . . ? Sr1 N3 C30 C31 53.3(14) . . . . ? Nb2 O12 C31 C30 145.2(10) . . . . ? Sr1 O12 C31 C30 16.6(17) . . . . ? Nb2 O12 C31 C32' -77.1(17) . . . . ? Sr1 O12 C31 C32' 154.4(11) . . . . ? Nb2 O12 C31 C32 -115(3) . . . . ? Sr1 O12 C31 C32 117(2) . . . . ? N3 C30 C31 O12 -50.3(19) . . . . ? N3 C30 C31 C32' 170.1(14) . . . . ? N3 C30 C31 C32 -151(2) . . . . ? O12 C31 C32 N4 174(4) . . . . ? C30 C31 C32 N4 -72(5) . . . . ? C32' C31 C32 N4 47(3) . . . . ? C31 C32 N4 C33 -49(7) . . . . ? C31 C32 N4 C34 -172(4) . . . . ? O12 C31 C32' N4' -70.4(19) . . . . ? C30 C31 C32' N4' 66.7(19) . . . . ? C32 C31 C32' N4' -4(3) . . . . ? C31 C32' N4' C34' 98(2) . . . . ? C31 C32' N4' C33' -144(2) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 22.45 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.380 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.078 data_tony40 _database_code_depnum_ccdc_archive 'CCDC 164804' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H82 N2 Nb2 O14 Sr' _chemical_formula_weight 992.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y, -z-1/2' 'x-1/2, y-1/2, -z-1/2' _cell_length_a 14.9970(19) _cell_length_b 16.743(3) _cell_length_c 19.587(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4918.3(12) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.340 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 1.592 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 'Stoe IPDS' _diffrn_measurement_method 'Image Plate' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17602 _diffrn_reflns_av_R_equivalents 0.1661 _diffrn_reflns_av_sigmaI/netI 0.1345 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 24.25 _reflns_number_total 3877 _reflns_number_gt 1654 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3877 _refine_ls_number_parameters 225 _refine_ls_number_restraints 239 _refine_ls_R_factor_all 0.1190 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1276 _refine_ls_wR_factor_gt 0.1088 _refine_ls_goodness_of_fit_ref 0.743 _refine_ls_restrained_S_all 0.754 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.0000 0.85065(5) 0.2500 0.0520(3) Uani 1 2 d S . . Nb1 Nb 0.22462(5) 0.83978(4) 0.33736(4) 0.0685(3) Uani 1 1 d . A . O1 O 0.1938(4) 0.7728(3) 0.4118(3) 0.0886(17) Uani 1 1 d DU . . C1 C 0.2001(14) 0.7741(9) 0.4855(7) 0.097(4) Uiso 0.556(15) 1 d PDU A 1 H1A H 0.1529 0.8077 0.5048 0.116 Uiso 0.556(15) 1 calc PR A 1 H1B H 0.2579 0.7959 0.4996 0.116 Uiso 0.556(15) 1 calc PR A 1 C2 C 0.1902(14) 0.6882(10) 0.5108(11) 0.113(6) Uiso 0.556(15) 1 d PDU A 1 H2A H 0.1939 0.6872 0.5602 0.170 Uiso 0.556(15) 1 calc PR A 1 H2B H 0.2375 0.6556 0.4917 0.170 Uiso 0.556(15) 1 calc PR A 1 H2C H 0.1328 0.6673 0.4964 0.170 Uiso 0.556(15) 1 calc PR A 1 C1' C 0.2346(13) 0.7358(15) 0.4702(9) 0.101(4) Uiso 0.444(15) 1 d PDU A 2 H1'1 H 0.2835 0.7691 0.4875 0.121 Uiso 0.444(15) 1 calc PR A 2 H1'2 H 0.2588 0.6833 0.4579 0.121 Uiso 0.444(15) 1 calc PR A 2 C2' C 0.1621(15) 0.7268(16) 0.5247(11) 0.104(7) Uiso 0.444(15) 1 d PDU A 2 H2'1 H 0.1870 0.7011 0.5648 0.155 Uiso 0.444(15) 1 calc PR A 2 H2'2 H 0.1138 0.6945 0.5068 0.155 Uiso 0.444(15) 1 calc PR A 2 H2'3 H 0.1395 0.7791 0.5371 0.155 Uiso 0.444(15) 1 calc PR A 2 O2 O 0.2846(4) 0.9080(3) 0.3988(3) 0.0963(18) Uani 1 1 d DU . . C3 C 0.319(2) 0.9847(10) 0.4214(18) 0.112(5) Uiso 0.41(2) 1 d PDU A 1 H3A H 0.2771 1.0123 0.4514 0.135 Uiso 0.41(2) 1 calc PR A 1 H3B H 0.3340 1.0194 0.3827 0.135 Uiso 0.41(2) 1 calc PR A 1 C4 C 0.4024(19) 0.9591(19) 0.460(2) 0.134(9) Uiso 0.41(2) 1 d PDU A 1 H4A H 0.4326 1.0060 0.4775 0.201 Uiso 0.41(2) 1 calc PR A 1 H4B H 0.4419 0.9307 0.4290 0.201 Uiso 0.41(2) 1 calc PR A 1 H4C H 0.3857 0.9244 0.4973 0.201 Uiso 0.41(2) 1 calc PR A 1 C3' C 0.3562(16) 0.9648(14) 0.4070(9) 0.118(4) Uiso 0.59(2) 1 d PDU A 2 H3'1 H 0.3431 1.0144 0.3824 0.142 Uiso 0.59(2) 1 calc PR A 2 H3'2 H 0.4125 0.9428 0.3900 0.142 Uiso 0.59(2) 1 calc PR A 2 C4' C 0.361(2) 0.9800(14) 0.4838(9) 0.146(7) Uiso 0.59(2) 1 d PDU A 2 H4'1 H 0.4079 1.0185 0.4932 0.219 Uiso 0.59(2) 1 calc PR A 2 H4'2 H 0.3743 0.9303 0.5072 0.219 Uiso 0.59(2) 1 calc PR A 2 H4'3 H 0.3045 1.0008 0.4997 0.219 Uiso 0.59(2) 1 calc PR A 2 O3 O 0.3242(4) 0.7760(4) 0.3164(3) 0.0983(18) Uani 1 1 d DU . . C5 C 0.3694(12) 0.7098(8) 0.3481(13) 0.108(4) Uiso 0.58(2) 1 d PDU A 1 H5A H 0.3675 0.6622 0.3191 0.130 Uiso 0.58(2) 1 calc PR A 1 H5B H 0.3433 0.6971 0.3927 0.130 Uiso 0.58(2) 1 calc PR A 1 C6 C 0.4650(13) 0.7414(14) 0.3556(15) 0.138(7) Uiso 0.58(2) 1 d PDU A 1 H6A H 0.5020 0.7008 0.3768 0.206 Uiso 0.58(2) 1 calc PR A 1 H6B H 0.4647 0.7890 0.3838 0.206 Uiso 0.58(2) 1 calc PR A 1 H6C H 0.4887 0.7543 0.3108 0.206 Uiso 0.58(2) 1 calc PR A 1 C5' C 0.4008(17) 0.7245(17) 0.3160(14) 0.113(5) Uiso 0.42(2) 1 d PDU A 2 H5'1 H 0.4407 0.7378 0.2780 0.135 Uiso 0.42(2) 1 calc PR A 2 H5'2 H 0.3828 0.6684 0.3120 0.135 Uiso 0.42(2) 1 calc PR A 2 C6' C 0.447(2) 0.7404(17) 0.3853(13) 0.119(8) Uiso 0.42(2) 1 d PDU A 2 H6'1 H 0.4978 0.7054 0.3901 0.178 Uiso 0.42(2) 1 calc PR A 2 H6'2 H 0.4047 0.7300 0.4220 0.178 Uiso 0.42(2) 1 calc PR A 2 H6'3 H 0.4659 0.7956 0.3873 0.178 Uiso 0.42(2) 1 calc PR A 2 O4 O 0.2636(4) 0.9110(3) 0.2616(3) 0.0919(16) Uani 1 1 d DU . . C7 C 0.3489(9) 0.9485(10) 0.2497(10) 0.103(4) Uiso 0.612(19) 1 d PDU A 1 H7A H 0.3934 0.9273 0.2815 0.123 Uiso 0.612(19) 1 calc PR A 1 H7B H 0.3442 1.0063 0.2568 0.123 Uiso 0.612(19) 1 calc PR A 1 C8 C 0.3757(15) 0.9316(14) 0.1788(13) 0.143(7) Uiso 0.612(19) 1 d PU A 1 H8A H 0.4330 0.9562 0.1697 0.215 Uiso 0.612(19) 1 calc PR A 1 H8B H 0.3314 0.9532 0.1478 0.215 Uiso 0.612(19) 1 calc PR A 1 H8C H 0.3802 0.8743 0.1723 0.215 Uiso 0.612(19) 1 calc PR A 1 C7' C 0.3434(14) 0.8973(18) 0.2209(14) 0.103(5) Uiso 0.388(19) 1 d PDU A 2 H7'1 H 0.3276 0.8712 0.1778 0.124 Uiso 0.388(19) 1 calc PR A 2 H7'2 H 0.3849 0.8626 0.2457 0.124 Uiso 0.388(19) 1 calc PR A 2 C8' C 0.385(2) 0.9754(19) 0.2074(17) 0.123(8) Uiso 0.388(19) 1 d PU A 2 H8'1 H 0.4387 0.9677 0.1802 0.185 Uiso 0.388(19) 1 calc PR A 2 H8'2 H 0.4011 1.0006 0.2504 0.185 Uiso 0.388(19) 1 calc PR A 2 H8'3 H 0.3438 1.0092 0.1828 0.185 Uiso 0.388(19) 1 calc PR A 2 O5 O 0.1489(3) 0.7785(3) 0.2713(3) 0.0670(13) Uani 1 1 d DU . . C9 C 0.1954(14) 0.7436(19) 0.2138(11) 0.069(4) Uiso 0.287(15) 1 d PDU A 1 H9A H 0.2395 0.7051 0.2307 0.082 Uiso 0.287(15) 1 calc PR A 1 H9B H 0.2273 0.7856 0.1891 0.082 Uiso 0.287(15) 1 calc PR A 1 C10 C 0.1332(16) 0.7022(17) 0.1659(15) 0.061(5) Uiso 0.287(15) 1 d PDU . 1 H10A H 0.1660 0.6898 0.1240 0.073 Uiso 0.287(15) 1 calc PR A 1 H10B H 0.1155 0.6513 0.1866 0.073 Uiso 0.287(15) 1 calc PR A 1 C9' C 0.1672(10) 0.7095(7) 0.2292(5) 0.074(3) Uiso 0.713(15) 1 d PDU A 2 H9'C H 0.1259 0.6658 0.2399 0.089 Uiso 0.713(15) 1 calc PR A 2 H9'D H 0.2284 0.6907 0.2362 0.089 Uiso 0.713(15) 1 calc PR A 2 C10' C 0.1539(9) 0.7386(9) 0.1553(6) 0.078(3) Uiso 0.713(15) 1 d PDU . 2 H10C H 0.1828 0.7904 0.1482 0.094 Uiso 0.713(15) 1 calc PR A 2 H10D H 0.1784 0.7001 0.1226 0.094 Uiso 0.713(15) 1 calc PR A 2 O6 O 0.1124(3) 0.9034(3) 0.3405(3) 0.0687(13) Uani 1 1 d DU . . C11 C 0.1084(7) 0.9868(5) 0.3605(5) 0.096(3) Uani 1 1 d DU A . H11A H 0.1632 1.0137 0.3461 0.115 Uiso 1 1 calc R . . H11B H 0.0582 1.0125 0.3372 0.115 Uiso 1 1 calc R . . C12 C 0.0979(7) 0.9954(6) 0.4325(5) 0.131(4) Uani 1 1 d U . . H12A H 0.0958 1.0517 0.4441 0.196 Uiso 1 1 calc R A . H12B H 0.1478 0.9704 0.4557 0.196 Uiso 1 1 calc R . . H12C H 0.0428 0.9700 0.4468 0.196 Uiso 1 1 calc R . . O7 O -0.1146(4) 0.9452(3) 0.3094(3) 0.0943(17) Uani 1 1 d DU . . H7 H -0.1618 0.9524 0.2784 0.113 Uiso 1 1 calc R A 1 C13 C -0.1359(10) 0.9902(7) 0.3682(6) 0.092(4) Uiso 0.671(12) 1 d PDU A 1 H13A H -0.0879 0.9875 0.4020 0.111 Uiso 0.671(12) 1 calc PR A 1 H13B H -0.1914 0.9714 0.3890 0.111 Uiso 0.671(12) 1 calc PR A 1 C14 C -0.1464(13) 1.0748(8) 0.3403(10) 0.129(6) Uiso 0.671(12) 1 d PDU A 1 H14A H -0.1613 1.1109 0.3774 0.193 Uiso 0.671(12) 1 calc PR A 1 H14B H -0.1936 1.0757 0.3065 0.193 Uiso 0.671(12) 1 calc PR A 1 H14C H -0.0909 1.0917 0.3194 0.193 Uiso 0.671(12) 1 calc PR A 1 C13' C -0.119(2) 1.0327(9) 0.3111(13) 0.102(5) Uiso 0.329(12) 1 d PDU A 2 H13C H -0.1530 1.0526 0.2718 0.122 Uiso 0.329(12) 1 calc PR A 2 H13D H -0.0592 1.0556 0.3096 0.122 Uiso 0.329(12) 1 calc PR A 2 C14' C -0.166(2) 1.0558(18) 0.3779(14) 0.100(8) Uiso 0.329(12) 1 d PDU A 2 H14D H -0.1704 1.1135 0.3809 0.150 Uiso 0.329(12) 1 calc PR A 2 H14E H -0.1319 1.0358 0.4163 0.150 Uiso 0.329(12) 1 calc PR A 2 H14F H -0.2254 1.0327 0.3787 0.150 Uiso 0.329(12) 1 calc PR A 2 C15 C -0.0427(7) 0.7855(6) 0.4190(5) 0.114(3) Uani 1 1 d U A . H15A H -0.0611 0.7494 0.4550 0.137 Uiso 1 1 calc R . . H15B H -0.0799 0.8329 0.4199 0.137 Uiso 1 1 calc R . . H15C H 0.0191 0.8006 0.4258 0.137 Uiso 1 1 calc R . . C16 C 0.0004(7) 0.6730(6) 0.3552(5) 0.120(3) Uani 1 1 d U A . H16A H -0.0207 0.6393 0.3920 0.144 Uiso 1 1 calc R . . H16B H 0.0625 0.6865 0.3629 0.144 Uiso 1 1 calc R . . H16C H -0.0053 0.6448 0.3121 0.144 Uiso 1 1 calc R . . N1 N -0.0522(5) 0.7457(5) 0.3528(4) 0.090(2) Uani 1 1 d U . . 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 Sr1 0.0492(5) 0.0544(5) 0.0524(6) 0.000 0.0010(4) 0.000 Nb1 0.0573(4) 0.0753(4) 0.0729(5) 0.0000(4) -0.0114(4) 0.0004(4) O1 0.091(4) 0.090(3) 0.085(4) 0.018(3) -0.019(3) -0.009(3) O2 0.087(4) 0.094(3) 0.108(4) -0.007(3) -0.018(3) -0.012(3) O3 0.076(3) 0.112(4) 0.106(4) 0.007(3) -0.027(3) 0.019(3) O4 0.067(3) 0.114(4) 0.095(4) 0.016(3) 0.002(3) -0.007(3) O5 0.057(3) 0.068(3) 0.076(3) -0.011(2) -0.009(2) 0.020(2) O6 0.068(3) 0.070(3) 0.068(3) -0.018(3) -0.011(3) -0.010(2) C11 0.093(6) 0.104(5) 0.091(6) -0.021(5) -0.015(5) 0.004(5) C12 0.112(8) 0.176(9) 0.104(8) -0.046(7) 0.006(7) 0.013(7) O7 0.086(4) 0.097(3) 0.099(4) -0.030(3) -0.001(3) 0.029(3) C15 0.102(7) 0.163(8) 0.076(7) 0.025(6) 0.004(6) -0.016(7) C16 0.119(8) 0.121(7) 0.119(8) 0.050(6) -0.009(6) -0.033(7) N1 0.070(5) 0.118(5) 0.083(5) 0.038(4) -0.012(4) -0.015(4) _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 Sr1 O5 2.572(4) 7_556 ? Sr1 O5 2.572(4) . ? Sr1 O6 2.601(5) 7_556 ? Sr1 O6 2.601(5) . ? Sr1 O7 2.609(5) 7_556 ? Sr1 O7 2.609(5) . ? Sr1 N1 2.785(7) 7_556 ? Sr1 N1 2.785(7) . ? Sr1 Nb1 3.7827(8) 7_556 ? Sr1 Nb1 3.7827(8) . ? Nb1 O3 1.881(6) . ? Nb1 O2 1.888(6) . ? Nb1 O1 1.896(5) . ? Nb1 O4 1.990(5) . ? Nb1 O6 1.993(5) . ? Nb1 O5 2.004(5) . ? O1 C1' 1.439(13) . ? O1 C1 1.448(12) . ? C1 C2 1.529(14) . ? C1' C2' 1.532(15) . ? O2 C3' 1.443(12) . ? O2 C3 1.455(14) . ? C3 C4 1.516(16) . ? C3' C4' 1.526(15) . ? O3 C5' 1.436(14) . ? O3 C5 1.439(12) . ? C5 C6 1.535(15) . ? C5' C6' 1.545(15) . ? O4 C7 1.444(12) . ? O4 C7' 1.455(14) . ? C7 C8 1.47(3) . ? C7' C8' 1.47(5) . ? O5 C9' 1.447(9) . ? O5 C9 1.448(14) . ? C9 C10 1.493(18) . ? C10 N1 1.46(3) 7_556 ? C9' C10' 1.541(13) . ? C10' N1 1.537(14) 7_556 ? O6 C11 1.451(8) . ? C11 C12 1.428(13) . ? O7 C13 1.413(11) . ? O7 C13' 1.466(14) . ? C13 C14 1.526(13) . ? C13' C14' 1.534(16) . ? C15 N1 1.464(11) . ? C16 N1 1.451(11) . ? N1 C10 1.46(3) 7_556 ? N1 C10' 1.537(14) 7_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Sr1 O5 124.0(2) 7_556 . ? O5 Sr1 O6 59.08(14) 7_556 7_556 ? O5 Sr1 O6 146.36(16) . 7_556 ? O5 Sr1 O6 146.36(16) 7_556 . ? O5 Sr1 O6 59.08(14) . . ? O6 Sr1 O6 140.3(2) 7_556 . ? O5 Sr1 O7 141.62(17) 7_556 7_556 ? O5 Sr1 O7 77.64(18) . 7_556 ? O6 Sr1 O7 85.24(17) 7_556 7_556 ? O6 Sr1 O7 70.80(17) . 7_556 ? O5 Sr1 O7 77.64(18) 7_556 . ? O5 Sr1 O7 141.62(17) . . ? O6 Sr1 O7 70.80(17) 7_556 . ? O6 Sr1 O7 85.24(17) . . ? O7 Sr1 O7 105.3(3) 7_556 . ? O5 Sr1 N1 80.2(2) 7_556 7_556 ? O5 Sr1 N1 64.98(18) . 7_556 ? O6 Sr1 N1 84.46(19) 7_556 7_556 ? O6 Sr1 N1 121.65(18) . 7_556 ? O7 Sr1 N1 82.8(2) 7_556 7_556 ? O7 Sr1 N1 152.9(2) . 7_556 ? O5 Sr1 N1 64.98(18) 7_556 . ? O5 Sr1 N1 80.2(2) . . ? O6 Sr1 N1 121.65(18) 7_556 . ? O6 Sr1 N1 84.46(19) . . ? O7 Sr1 N1 152.9(2) 7_556 . ? O7 Sr1 N1 82.8(2) . . ? N1 Sr1 N1 101.8(4) 7_556 . ? O5 Sr1 Nb1 29.67(10) 7_556 7_556 ? O5 Sr1 Nb1 145.46(10) . 7_556 ? O6 Sr1 Nb1 29.63(10) 7_556 7_556 ? O6 Sr1 Nb1 154.41(11) . 7_556 ? O7 Sr1 Nb1 114.45(13) 7_556 7_556 ? O7 Sr1 Nb1 69.17(13) . 7_556 ? N1 Sr1 Nb1 83.86(15) 7_556 7_556 ? N1 Sr1 Nb1 92.65(15) . 7_556 ? O5 Sr1 Nb1 145.46(10) 7_556 . ? O5 Sr1 Nb1 29.67(10) . . ? O6 Sr1 Nb1 154.41(11) 7_556 . ? O6 Sr1 Nb1 29.63(10) . . ? O7 Sr1 Nb1 69.17(13) 7_556 . ? O7 Sr1 Nb1 114.45(13) . . ? N1 Sr1 Nb1 92.65(15) 7_556 . ? N1 Sr1 Nb1 83.86(15) . . ? Nb1 Sr1 Nb1 174.49(3) 7_556 . ? O3 Nb1 O2 96.0(3) . . ? O3 Nb1 O1 91.5(3) . . ? O2 Nb1 O1 89.1(3) . . ? O3 Nb1 O4 86.8(3) . . ? O2 Nb1 O4 88.5(3) . . ? O1 Nb1 O4 176.8(2) . . ? O3 Nb1 O6 168.7(2) . . ? O2 Nb1 O6 93.4(2) . . ? O1 Nb1 O6 94.9(2) . . ? O4 Nb1 O6 87.2(2) . . ? O3 Nb1 O5 91.1(2) . . ? O2 Nb1 O5 172.5(2) . . ? O1 Nb1 O5 93.2(2) . . ? O4 Nb1 O5 89.5(2) . . ? O6 Nb1 O5 79.32(18) . . ? O3 Nb1 Sr1 129.48(18) . . ? O2 Nb1 Sr1 133.14(18) . . ? O1 Nb1 Sr1 99.14(16) . . ? O4 Nb1 Sr1 84.01(16) . . ? O6 Nb1 Sr1 40.19(13) . . ? O5 Nb1 Sr1 39.44(12) . . ? C1' O1 C1 35.4(9) . . ? C1' O1 Nb1 139.7(9) . . ? C1 O1 Nb1 137.9(7) . . ? O1 C1 C2 107.5(13) . . ? O1 C1' C2' 107.1(16) . . ? C3' O2 C3 28.1(12) . . ? C3' O2 Nb1 145.5(8) . . ? C3 O2 Nb1 154.0(11) . . ? O2 C3 C4 101.2(19) . . ? O2 C3' C4' 104.9(14) . . ? C5' O3 C5 33.3(12) . . ? C5' O3 Nb1 167.7(13) . . ? C5 O3 Nb1 135.8(12) . . ? O3 C5 C6 102.5(15) . . ? O3 C5' C6' 104.3(18) . . ? C7 O4 C7' 41.6(10) . . ? C7 O4 Nb1 129.9(8) . . ? C7' O4 Nb1 123.7(12) . . ? O4 C7 C8 108.1(15) . . ? O4 C7' C8' 108(2) . . ? C9' O5 C9 30.9(11) . . ? C9' O5 Nb1 132.0(6) . . ? C9 O5 Nb1 115.8(9) . . ? C9' O5 Sr1 116.6(6) . . ? C9 O5 Sr1 118.8(11) . . ? Nb1 O5 Sr1 110.89(18) . . ? O5 C9 C10 112.0(18) . . ? N1 C10 C9 116(2) 7_556 . ? O5 C9' C10' 104.9(9) . . ? N1 C10' C9' 104.5(11) 7_556 . ? C11 O6 Nb1 123.9(5) . . ? C11 O6 Sr1 118.9(5) . . ? Nb1 O6 Sr1 110.18(18) . . ? C12 C11 O6 111.6(8) . . ? C13 O7 C13' 55.8(11) . . ? C13 O7 Sr1 146.7(7) . . ? C13' O7 Sr1 130.4(11) . . ? O7 C13 C14 103.1(10) . . ? O7 C13' C14' 107.1(17) . . ? C16 N1 C10 92.4(12) . 7_556 ? C16 N1 C15 107.5(8) . . ? C10 N1 C15 122.0(15) 7_556 . ? C16 N1 C10' 118.6(9) . 7_556 ? C10 N1 C10' 27.4(11) 7_556 7_556 ? C15 N1 C10' 102.9(8) . 7_556 ? C16 N1 Sr1 113.5(6) . . ? C10 N1 Sr1 111.5(10) 7_556 . ? C15 N1 Sr1 109.0(5) . . ? C10' N1 Sr1 104.6(6) 7_556 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Sr1 Nb1 O3 71.8(3) 7_556 . . . ? O5 Sr1 Nb1 O3 15.8(3) . . . . ? O6 Sr1 Nb1 O3 -87.5(4) 7_556 . . . ? O6 Sr1 Nb1 O3 -173.6(3) . . . . ? O7 Sr1 Nb1 O3 -86.1(3) 7_556 . . . ? O7 Sr1 Nb1 O3 176.0(3) . . . . ? N1 Sr1 Nb1 O3 -4.8(3) 7_556 . . . ? N1 Sr1 Nb1 O3 96.8(3) . . . . ? Nb1 Sr1 Nb1 O3 45.9(3) 7_556 . . . ? O5 Sr1 Nb1 O2 -125.1(3) 7_556 . . . ? O5 Sr1 Nb1 O2 178.8(3) . . . . ? O6 Sr1 Nb1 O2 75.6(4) 7_556 . . . ? O6 Sr1 Nb1 O2 -10.6(3) . . . . ? O7 Sr1 Nb1 O2 77.0(3) 7_556 . . . ? O7 Sr1 Nb1 O2 -20.9(3) . . . . ? N1 Sr1 Nb1 O2 158.3(3) 7_556 . . . ? N1 Sr1 Nb1 O2 -100.1(3) . . . . ? Nb1 Sr1 Nb1 O2 -151.1(3) 7_556 . . . ? O5 Sr1 Nb1 O1 -27.7(3) 7_556 . . . ? O5 Sr1 Nb1 O1 -83.8(3) . . . . ? O6 Sr1 Nb1 O1 173.0(3) 7_556 . . . ? O6 Sr1 Nb1 O1 86.8(3) . . . . ? O7 Sr1 Nb1 O1 174.4(2) 7_556 . . . ? O7 Sr1 Nb1 O1 76.5(2) . . . . ? N1 Sr1 Nb1 O1 -104.3(3) 7_556 . . . ? N1 Sr1 Nb1 O1 -2.8(3) . . . . ? Nb1 Sr1 Nb1 O1 -53.71(18) 7_556 . . . ? O5 Sr1 Nb1 O4 152.7(3) 7_556 . . . ? O5 Sr1 Nb1 O4 96.6(3) . . . . ? O6 Sr1 Nb1 O4 -6.6(3) 7_556 . . . ? O6 Sr1 Nb1 O4 -92.8(3) . . . . ? O7 Sr1 Nb1 O4 -5.2(2) 7_556 . . . ? O7 Sr1 Nb1 O4 -103.1(2) . . . . ? N1 Sr1 Nb1 O4 76.1(2) 7_556 . . . ? N1 Sr1 Nb1 O4 177.6(3) . . . . ? Nb1 Sr1 Nb1 O4 126.70(17) 7_556 . . . ? O5 Sr1 Nb1 O6 -114.6(3) 7_556 . . . ? O5 Sr1 Nb1 O6 -170.6(3) . . . . ? O6 Sr1 Nb1 O6 86.2(5) 7_556 . . . ? O7 Sr1 Nb1 O6 87.5(3) 7_556 . . . ? O7 Sr1 Nb1 O6 -10.3(3) . . . . ? N1 Sr1 Nb1 O6 168.9(3) 7_556 . . . ? N1 Sr1 Nb1 O6 -89.6(3) . . . . ? Nb1 Sr1 Nb1 O6 -140.5(2) 7_556 . . . ? O5 Sr1 Nb1 O5 56.1(4) 7_556 . . . ? O6 Sr1 Nb1 O5 -103.2(3) 7_556 . . . ? O6 Sr1 Nb1 O5 170.6(3) . . . . ? O7 Sr1 Nb1 O5 -101.8(3) 7_556 . . . ? O7 Sr1 Nb1 O5 160.3(3) . . . . ? N1 Sr1 Nb1 O5 -20.5(3) 7_556 . . . ? N1 Sr1 Nb1 O5 81.0(3) . . . . ? Nb1 Sr1 Nb1 O5 30.1(2) 7_556 . . . ? O3 Nb1 O1 C1' 48.5(17) . . . . ? O2 Nb1 O1 C1' -47.4(17) . . . . ? O4 Nb1 O1 C1' -8(5) . . . . ? O6 Nb1 O1 C1' -140.8(17) . . . . ? O5 Nb1 O1 C1' 139.7(17) . . . . ? Sr1 Nb1 O1 C1' 178.9(17) . . . . ? O3 Nb1 O1 C1 103.3(14) . . . . ? O2 Nb1 O1 C1 7.4(14) . . . . ? O4 Nb1 O1 C1 46(5) . . . . ? O6 Nb1 O1 C1 -85.9(14) . . . . ? O5 Nb1 O1 C1 -165.5(14) . . . . ? Sr1 Nb1 O1 C1 -126.2(14) . . . . ? C1' O1 C1 C2 -47.2(17) . . . . ? Nb1 O1 C1 C2 -161.2(11) . . . . ? C1 O1 C1' C2' 42.7(15) . . . . ? Nb1 O1 C1' C2' 151.3(13) . . . . ? O3 Nb1 O2 C3' 60(2) . . . . ? O1 Nb1 O2 C3' 152(2) . . . . ? O4 Nb1 O2 C3' -26(2) . . . . ? O6 Nb1 O2 C3' -113(2) . . . . ? O5 Nb1 O2 C3' -101(3) . . . . ? Sr1 Nb1 O2 C3' -106(2) . . . . ? O3 Nb1 O2 C3 116(4) . . . . ? O1 Nb1 O2 C3 -153(4) . . . . ? O4 Nb1 O2 C3 29(4) . . . . ? O6 Nb1 O2 C3 -58(4) . . . . ? O5 Nb1 O2 C3 -45(4) . . . . ? Sr1 Nb1 O2 C3 -51(4) . . . . ? C3' O2 C3 C4 -48(2) . . . . ? Nb1 O2 C3 C4 -147(2) . . . . ? C3 O2 C3' C4' 59(3) . . . . ? Nb1 O2 C3' C4' -171.5(12) . . . . ? O2 Nb1 O3 C5' 57(7) . . . . ? O1 Nb1 O3 C5' -32(7) . . . . ? O4 Nb1 O3 C5' 145(7) . . . . ? O6 Nb1 O3 C5' -157(7) . . . . ? O5 Nb1 O3 C5' -125(7) . . . . ? Sr1 Nb1 O3 C5' -135(7) . . . . ? O2 Nb1 O3 C5 81.1(11) . . . . ? O1 Nb1 O3 C5 -8.2(11) . . . . ? O4 Nb1 O3 C5 169.2(11) . . . . ? O6 Nb1 O3 C5 -132.8(14) . . . . ? O5 Nb1 O3 C5 -101.4(11) . . . . ? Sr1 Nb1 O3 C5 -111.3(11) . . . . ? C5' O3 C5 C6 48(2) . . . . ? Nb1 O3 C5 C6 -123.0(19) . . . . ? C5 O3 C5' C6' -62(2) . . . . ? Nb1 O3 C5' C6' -31(9) . . . . ? O3 Nb1 O4 C7 -53.5(11) . . . . ? O2 Nb1 O4 C7 42.5(11) . . . . ? O1 Nb1 O4 C7 3(5) . . . . ? O6 Nb1 O4 C7 136.0(11) . . . . ? O5 Nb1 O4 C7 -144.7(11) . . . . ? Sr1 Nb1 O4 C7 176.2(11) . . . . ? O3 Nb1 O4 C7' -1.4(16) . . . . ? O2 Nb1 O4 C7' 94.6(16) . . . . ? O1 Nb1 O4 C7' 56(5) . . . . ? O6 Nb1 O4 C7' -171.9(16) . . . . ? O5 Nb1 O4 C7' -92.5(16) . . . . ? Sr1 Nb1 O4 C7' -131.7(16) . . . . ? C7' O4 C7 C8 31(2) . . . . ? Nb1 O4 C7 C8 130.0(13) . . . . ? C7 O4 C7' C8' -27.3(19) . . . . ? Nb1 O4 C7' C8' -141.4(18) . . . . ? O3 Nb1 O5 C9' 3.4(8) . . . . ? O2 Nb1 O5 C9' 164.6(18) . . . . ? O1 Nb1 O5 C9' -88.1(8) . . . . ? O4 Nb1 O5 C9' 90.2(8) . . . . ? O6 Nb1 O5 C9' 177.5(8) . . . . ? Sr1 Nb1 O5 C9' 171.3(9) . . . . ? O3 Nb1 O5 C9 -28.7(16) . . . . ? O2 Nb1 O5 C9 132(2) . . . . ? O1 Nb1 O5 C9 -120.2(16) . . . . ? O4 Nb1 O5 C9 58.1(16) . . . . ? O6 Nb1 O5 C9 145.4(16) . . . . ? Sr1 Nb1 O5 C9 139.2(16) . . . . ? O3 Nb1 O5 Sr1 -167.9(3) . . . . ? O2 Nb1 O5 Sr1 -7(2) . . . . ? O1 Nb1 O5 Sr1 100.6(3) . . . . ? O4 Nb1 O5 Sr1 -81.1(2) . . . . ? O6 Nb1 O5 Sr1 6.1(2) . . . . ? O5 Sr1 O5 C9' 41.8(7) 7_556 . . . ? O6 Sr1 O5 C9' -42.2(8) 7_556 . . . ? O6 Sr1 O5 C9' -178.2(7) . . . . ? O7 Sr1 O5 C9' -103.3(7) 7_556 . . . ? O7 Sr1 O5 C9' 157.6(7) . . . . ? N1 Sr1 O5 C9' -15.5(7) 7_556 . . . ? N1 Sr1 O5 C9' 92.4(7) . . . . ? Nb1 Sr1 O5 C9' 12.1(8) 7_556 . . . ? Nb1 Sr1 O5 C9' -172.8(8) . . . . ? O5 Sr1 O5 C9 76.7(15) 7_556 . . . ? O6 Sr1 O5 C9 -7.3(15) 7_556 . . . ? O6 Sr1 O5 C9 -143.3(15) . . . . ? O7 Sr1 O5 C9 -68.4(15) 7_556 . . . ? O7 Sr1 O5 C9 -167.5(15) . . . . ? N1 Sr1 O5 C9 19.4(15) 7_556 . . . ? N1 Sr1 O5 C9 127.4(15) . . . . ? Nb1 Sr1 O5 C9 47.0(15) 7_556 . . . ? Nb1 Sr1 O5 C9 -137.9(15) . . . . ? O5 Sr1 O5 Nb1 -145.4(3) 7_556 . . . ? O6 Sr1 O5 Nb1 130.6(2) 7_556 . . . ? O6 Sr1 O5 Nb1 -5.39(19) . . . . ? O7 Sr1 O5 Nb1 69.5(2) 7_556 . . . ? O7 Sr1 O5 Nb1 -29.6(4) . . . . ? N1 Sr1 O5 Nb1 157.3(3) 7_556 . . . ? N1 Sr1 O5 Nb1 -94.7(3) . . . . ? Nb1 Sr1 O5 Nb1 -175.12(5) 7_556 . . . ? C9' O5 C9 C10 53(2) . . . . ? Nb1 O5 C9 C10 -178(2) . . . . ? Sr1 O5 C9 C10 -42(3) . . . . ? O5 C9 C10 N1 46(4) . . . 7_556 ? C9 O5 C9' C10' -50(2) . . . . ? Nb1 O5 C9' C10' -118.7(9) . . . . ? Sr1 O5 C9' C10' 52.2(13) . . . . ? O5 C9' C10' N1 -74.1(14) . . . 7_556 ? O3 Nb1 O6 C11 -124.1(12) . . . . ? O2 Nb1 O6 C11 22.2(6) . . . . ? O1 Nb1 O6 C11 111.6(6) . . . . ? O4 Nb1 O6 C11 -66.1(6) . . . . ? O5 Nb1 O6 C11 -156.2(6) . . . . ? Sr1 Nb1 O6 C11 -150.1(7) . . . . ? O3 Nb1 O6 Sr1 26.0(13) . . . . ? O2 Nb1 O6 Sr1 172.3(2) . . . . ? O1 Nb1 O6 Sr1 -98.3(2) . . . . ? O4 Nb1 O6 Sr1 84.0(2) . . . . ? O5 Nb1 O6 Sr1 -6.0(2) . . . . ? O5 Sr1 O6 C11 -96.8(6) 7_556 . . . ? O5 Sr1 O6 C11 157.2(6) . . . . ? O6 Sr1 O6 C11 14.3(5) 7_556 . . . ? O7 Sr1 O6 C11 70.4(6) 7_556 . . . ? O7 Sr1 O6 C11 -37.6(6) . . . . ? N1 Sr1 O6 C11 138.7(6) 7_556 . . . ? N1 Sr1 O6 C11 -120.9(6) . . . . ? Nb1 Sr1 O6 C11 -36.3(7) 7_556 . . . ? Nb1 Sr1 O6 C11 151.8(7) . . . . ? O5 Sr1 O6 Nb1 111.4(3) 7_556 . . . ? O5 Sr1 O6 Nb1 5.39(18) . . . . ? O6 Sr1 O6 Nb1 -137.5(2) 7_556 . . . ? O7 Sr1 O6 Nb1 -81.4(2) 7_556 . . . ? O7 Sr1 O6 Nb1 170.6(2) . . . . ? N1 Sr1 O6 Nb1 -13.1(3) 7_556 . . . ? N1 Sr1 O6 Nb1 87.3(3) . . . . ? Nb1 Sr1 O6 Nb1 171.87(7) 7_556 . . . ? Nb1 O6 C11 C12 -88.0(9) . . . . ? Sr1 O6 C11 C12 124.3(7) . . . . ? O5 Sr1 O7 C13 132.9(11) 7_556 . . . ? O5 Sr1 O7 C13 2.8(12) . . . . ? O6 Sr1 O7 C13 -165.8(12) 7_556 . . . ? O6 Sr1 O7 C13 -17.9(11) . . . . ? O7 Sr1 O7 C13 -86.5(11) 7_556 . . . ? N1 Sr1 O7 C13 168.9(11) 7_556 . . . ? N1 Sr1 O7 C13 67.1(11) . . . . ? Nb1 Sr1 O7 C13 162.7(12) 7_556 . . . ? Nb1 Sr1 O7 C13 -12.8(12) . . . . ? O5 Sr1 O7 C13' -140.0(16) 7_556 . . . ? O5 Sr1 O7 C13' 89.9(16) . . . . ? O6 Sr1 O7 C13' -78.7(16) 7_556 . . . ? O6 Sr1 O7 C13' 69.2(16) . . . . ? O7 Sr1 O7 C13' 0.6(16) 7_556 . . . ? N1 Sr1 O7 C13' -104.0(17) 7_556 . . . ? N1 Sr1 O7 C13' 154.2(16) . . . . ? Nb1 Sr1 O7 C13' -110.2(16) 7_556 . . . ? Nb1 Sr1 O7 C13' 74.3(16) . . . . ? C13' O7 C13 C14 8.8(19) . . . . ? Sr1 O7 C13 C14 121.8(12) . . . . ? C13 O7 C13' C14' -13.7(17) . . . . ? Sr1 O7 C13' C14' -152.1(15) . . . . ? O5 Sr1 N1 C16 107.7(7) 7_556 . . . ? O5 Sr1 N1 C16 -27.2(6) . . . . ? O6 Sr1 N1 C16 125.2(6) 7_556 . . . ? O6 Sr1 N1 C16 -86.8(6) . . . . ? O7 Sr1 N1 C16 -62.9(9) 7_556 . . . ? O7 Sr1 N1 C16 -172.7(6) . . . . ? N1 Sr1 N1 C16 34.5(6) 7_556 . . . ? Nb1 Sr1 N1 C16 118.7(6) 7_556 . . . ? Nb1 Sr1 N1 C16 -57.0(6) . . . . ? O5 Sr1 N1 C10 4.9(14) 7_556 . . 7_556 ? O5 Sr1 N1 C10 -130.0(15) . . . 7_556 ? O6 Sr1 N1 C10 22.4(15) 7_556 . . 7_556 ? O6 Sr1 N1 C10 170.5(15) . . . 7_556 ? O7 Sr1 N1 C10 -165.6(14) 7_556 . . 7_556 ? O7 Sr1 N1 C10 84.6(15) . . . 7_556 ? N1 Sr1 N1 C10 -68.3(14) 7_556 . . 7_556 ? Nb1 Sr1 N1 C10 16.0(14) 7_556 . . 7_556 ? Nb1 Sr1 N1 C10 -159.7(15) . . . 7_556 ? O5 Sr1 N1 C15 -132.6(6) 7_556 . . . ? O5 Sr1 N1 C15 92.5(6) . . . . ? O6 Sr1 N1 C15 -115.1(6) 7_556 . . . ? O6 Sr1 N1 C15 33.0(6) . . . . ? O7 Sr1 N1 C15 56.9(9) 7_556 . . . ? O7 Sr1 N1 C15 -52.9(6) . . . . ? N1 Sr1 N1 C15 154.2(7) 7_556 . . . ? Nb1 Sr1 N1 C15 -121.5(6) 7_556 . . . ? Nb1 Sr1 N1 C15 62.8(6) . . . . ? O5 Sr1 N1 C10' -23.1(6) 7_556 . . 7_556 ? O5 Sr1 N1 C10' -158.0(7) . . . 7_556 ? O6 Sr1 N1 C10' -5.6(7) 7_556 . . 7_556 ? O6 Sr1 N1 C10' 142.5(7) . . . 7_556 ? O7 Sr1 N1 C10' 166.4(6) 7_556 . . 7_556 ? O7 Sr1 N1 C10' 56.6(7) . . . 7_556 ? N1 Sr1 N1 C10' -96.3(7) 7_556 . . 7_556 ? Nb1 Sr1 N1 C10' -12.0(7) 7_556 . . 7_556 ? Nb1 Sr1 N1 C10' 172.3(7) . . . 7_556 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O7 H7 O4 0.94 1.85 2.694(8) 147.9 7_556 _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 24.25 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.501 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.080 data_tony62t _database_code_depnum_ccdc_archive 'CCDC 168829' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H90 N2 O12 Sr Ta2' _chemical_formula_weight 1216.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ta Ta -0.7052 6.5227 '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 11.7669(12) _cell_length_b 15.9611(15) _cell_length_c 16.1970(16) _cell_angle_alpha 61.296(2) _cell_angle_beta 81.524(2) _cell_angle_gamma 78.748(2) _cell_volume 2611.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.547 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1224 _exptl_absorpt_coefficient_mu 5.247 _exptl_absorpt_correction_type '(SABABS; Bruker, 2001)' _exptl_absorpt_correction_T_min 0.2280 _exptl_absorpt_correction_T_max 0.4201 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS Smart APEX' _diffrn_measurement_method '/w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10604 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_av_sigmaI/netI 0.0626 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 22.49 _reflns_number_total 6695 _reflns_number_gt 5990 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+2.9205P] 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 SHELXL _refine_ls_extinction_coef 0.00002(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6695 _refine_ls_number_parameters 521 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.1330 _refine_ls_wR_factor_gt 0.1278 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5853(6) 0.9179(5) 0.4217(5) 0.0454(18) Uani 1 1 d . . . H1 H 0.6195 0.9494 0.4508 0.054 Uiso 1 1 calc R . . C2 C 0.4943(7) 0.8605(7) 0.4923(6) 0.069(2) Uani 1 1 d . . . H2A H 0.4572 0.8310 0.4643 0.103 Uiso 1 1 calc R . . H2B H 0.4355 0.9037 0.5088 0.103 Uiso 1 1 calc R . . H2C H 0.5314 0.8098 0.5492 0.103 Uiso 1 1 calc R . . C3 C 0.5349(8) 0.9960(7) 0.3312(6) 0.070(3) Uani 1 1 d . . . H3A H 0.5973 1.0286 0.2869 0.105 Uiso 1 1 calc R . . H3B H 0.4787 1.0429 0.3443 0.105 Uiso 1 1 calc R . . H3C H 0.4959 0.9673 0.3036 0.105 Uiso 1 1 calc R . . C4 C 0.8121(7) 0.7855(6) 0.6009(5) 0.049(2) Uani 1 1 d . . . H4 H 0.7405 0.7577 0.6063 0.059 Uiso 1 1 calc R . . C5 C 0.8930(9) 0.7066(6) 0.6702(5) 0.066(3) Uani 1 1 d . . . H5A H 0.9039 0.6497 0.6600 0.099 Uiso 1 1 calc R . . H5B H 0.8599 0.6898 0.7345 0.099 Uiso 1 1 calc R . . H5C H 0.9681 0.7286 0.6615 0.099 Uiso 1 1 calc R . . C6 C 0.7759(9) 0.8670(7) 0.6220(6) 0.075(3) Uani 1 1 d . . . H6A H 0.8437 0.8972 0.6159 0.112 Uiso 1 1 calc R . . H6B H 0.7408 0.8437 0.6865 0.112 Uiso 1 1 calc R . . H6C H 0.7190 0.9145 0.5776 0.112 Uiso 1 1 calc R . . C7 C 0.8736(7) 1.0678(5) 0.3169(5) 0.0398(17) Uani 1 1 d . . . H7 H 0.9568 1.0524 0.2984 0.048 Uiso 1 1 calc R . . C8 C 0.8690(8) 1.0794(6) 0.4037(5) 0.059(2) Uani 1 1 d . . . H8A H 0.7882 1.0977 0.4212 0.088 Uiso 1 1 calc R . . H8B H 0.9147 1.1298 0.3914 0.088 Uiso 1 1 calc R . . H8C H 0.9009 1.0183 0.4555 0.088 Uiso 1 1 calc R . . C9 C 0.8221(9) 1.1602(5) 0.2360(6) 0.063(2) Uani 1 1 d . . . H9A H 0.8326 1.1529 0.1786 0.095 Uiso 1 1 calc R . . H9B H 0.8613 1.2135 0.2260 0.095 Uiso 1 1 calc R . . H9C H 0.7391 1.1743 0.2510 0.095 Uiso 1 1 calc R . . C10 C 1.1021(6) 0.8443(5) 0.4103(5) 0.0392(17) Uani 1 1 d . . . H10 H 1.0719 0.8673 0.4581 0.047 Uiso 1 1 calc R . . C11 C 1.1563(8) 0.7401(6) 0.4612(6) 0.060(2) Uani 1 1 d . . . H11A H 1.0983 0.7016 0.5061 0.090 Uiso 1 1 calc R . . H11B H 1.2217 0.7350 0.4952 0.090 Uiso 1 1 calc R . . H11C H 1.1840 0.7160 0.4153 0.090 Uiso 1 1 calc R . . C12 C 1.1899(6) 0.9078(6) 0.3425(6) 0.059(2) Uani 1 1 d . . . H12A H 1.2148 0.8901 0.2918 0.089 Uiso 1 1 calc R . . H12B H 1.2574 0.8987 0.3764 0.089 Uiso 1 1 calc R . . H12C H 1.1543 0.9756 0.3155 0.089 Uiso 1 1 calc R . . C13 C 0.8414(7) 0.9592(5) 0.1590(4) 0.0402(18) Uani 1 1 d . . . H13 H 0.7893 1.0128 0.1667 0.048 Uiso 1 1 calc R . . C14 C 0.7960(8) 0.9461(6) 0.0831(5) 0.047(2) Uani 1 1 d . . . H14A H 0.8453 0.8927 0.0758 0.070 Uiso 1 1 calc R . . H14B H 0.7974 1.0056 0.0232 0.070 Uiso 1 1 calc R . . H14C H 0.7162 0.9317 0.1016 0.070 Uiso 1 1 calc R . . C15 C 0.9626(7) 0.9851(6) 0.1314(5) 0.052(2) Uani 1 1 d . . . H15A H 0.9872 0.9986 0.1785 0.078 Uiso 1 1 calc R . . H15B H 0.9636 1.0424 0.0696 0.078 Uiso 1 1 calc R . . H15C H 1.0157 0.9311 0.1282 0.078 Uiso 1 1 calc R . . C16 C 0.8340(7) 0.6365(5) 0.4936(4) 0.0388(17) Uani 1 1 d . . . H16A H 0.7725 0.6577 0.5312 0.047 Uiso 1 1 calc R . . H16B H 0.9070 0.6150 0.5263 0.047 Uiso 1 1 calc R . . C17 C 0.8006(7) 0.5532(5) 0.4864(4) 0.0416(18) Uani 1 1 d . . . H17A H 0.8686 0.5241 0.4603 0.050 Uiso 1 1 calc R . . H17B H 0.7796 0.5033 0.5505 0.050 Uiso 1 1 calc R . . C18 C 0.6790(8) 0.5003(5) 0.4189(5) 0.049(2) Uani 1 1 d . . . H18A H 0.7494 0.4724 0.3951 0.073 Uiso 1 1 calc R . . H18B H 0.6177 0.5224 0.3751 0.073 Uiso 1 1 calc R . . H18C H 0.6533 0.4514 0.4809 0.073 Uiso 1 1 calc R . . C19 C 0.5978(7) 0.6212(6) 0.4674(6) 0.056(2) Uani 1 1 d . . . H19A H 0.5815 0.5737 0.5328 0.085 Uiso 1 1 calc R . . H19B H 0.5320 0.6344 0.4302 0.085 Uiso 1 1 calc R . . H19C H 0.6101 0.6811 0.4655 0.085 Uiso 1 1 calc R . . C20 C 0.4941(6) 0.7799(6) 0.1843(5) 0.0421(18) Uani 1 1 d . . . H20 H 0.4746 0.8197 0.1169 0.051 Uiso 1 1 calc R . . C21 C 0.5011(8) 0.8473(6) 0.2237(7) 0.062(2) Uani 1 1 d . . . H21A H 0.5222 0.8094 0.2894 0.092 Uiso 1 1 calc R . . H21B H 0.4255 0.8871 0.2209 0.092 Uiso 1 1 calc R . . H21C H 0.5600 0.8890 0.1864 0.092 Uiso 1 1 calc R . . C22 C 0.3982(7) 0.7189(7) 0.2380(7) 0.067(3) Uani 1 1 d . . . H22A H 0.3967 0.6732 0.2141 0.101 Uiso 1 1 calc R . . H22B H 0.3234 0.7608 0.2294 0.101 Uiso 1 1 calc R . . H22C H 0.4127 0.6832 0.3053 0.101 Uiso 1 1 calc R . . C23 C 0.9017(6) 0.5525(5) 0.1947(5) 0.0366(16) Uani 1 1 d . . . H23A H 0.9265 0.5765 0.1270 0.044 Uiso 1 1 calc R . . H23B H 0.8957 0.4830 0.2223 0.044 Uiso 1 1 calc R . . C24 C 0.9920(6) 0.5663(5) 0.2452(5) 0.0372(16) Uani 1 1 d . . . H24A H 0.9741 0.5316 0.3141 0.045 Uiso 1 1 calc R . . H24B H 1.0697 0.5370 0.2312 0.045 Uiso 1 1 calc R . . C25 C 1.0308(7) 0.7198(6) 0.1167(5) 0.053(2) Uani 1 1 d . . . H25A H 1.1028 0.6848 0.1028 0.079 Uiso 1 1 calc R . . H25B H 1.0436 0.7848 0.1010 0.079 Uiso 1 1 calc R . . H25C H 0.9696 0.7244 0.0791 0.079 Uiso 1 1 calc R . . C26 C 1.0767(6) 0.6737(6) 0.2729(5) 0.0467(19) Uani 1 1 d . . . H26A H 1.0511 0.6412 0.3399 0.070 Uiso 1 1 calc R . . H26B H 1.0801 0.7416 0.2536 0.070 Uiso 1 1 calc R . . H26C H 1.1539 0.6423 0.2629 0.070 Uiso 1 1 calc R . . C27 C 0.7525(6) 0.7947(5) -0.0753(4) 0.0373(16) Uani 1 1 d . . . H27 H 0.7102 0.7644 -0.1009 0.045 Uiso 1 1 calc R . . C28 C 0.6871(7) 0.8923(5) -0.0960(5) 0.053(2) Uani 1 1 d . . . H28A H 0.6106 0.8853 -0.0621 0.079 Uiso 1 1 calc R . . H28B H 0.6775 0.9305 -0.1640 0.079 Uiso 1 1 calc R . . H28C H 0.7303 0.9251 -0.0757 0.079 Uiso 1 1 calc R . . C29 C 0.8741(7) 0.8001(5) -0.1205(5) 0.052(2) Uani 1 1 d . . . H29A H 0.9153 0.8333 -0.0992 0.078 Uiso 1 1 calc R . . H29B H 0.8708 0.8359 -0.1893 0.078 Uiso 1 1 calc R . . H29C H 0.9151 0.7347 -0.1026 0.078 Uiso 1 1 calc R . . C30 C 0.8087(6) 0.5280(5) 0.0132(5) 0.0367(16) Uani 1 1 d . . . H30 H 0.8699 0.5707 -0.0067 0.044 Uiso 1 1 calc R . . C31 C 0.7545(8) 0.5475(5) -0.0737(5) 0.052(2) Uani 1 1 d . . . H31A H 0.6906 0.5095 -0.0557 0.078 Uiso 1 1 calc R . . H31B H 0.8129 0.5295 -0.1144 0.078 Uiso 1 1 calc R . . H31C H 0.7244 0.6164 -0.1079 0.078 Uiso 1 1 calc R . . C32 C 0.8659(7) 0.4250(5) 0.0632(5) 0.0459(18) Uani 1 1 d . . . H32A H 0.9069 0.4160 0.1160 0.069 Uiso 1 1 calc R . . H32B H 0.9215 0.4100 0.0191 0.069 Uiso 1 1 calc R . . H32C H 0.8068 0.3818 0.0872 0.069 Uiso 1 1 calc R . . C33 C 0.5421(8) 0.4550(6) 0.2201(5) 0.055(2) Uani 1 1 d . . . H33 H 0.5575 0.4525 0.1589 0.066 Uiso 1 1 calc R . . C34 C 0.4172(8) 0.4448(8) 0.2528(6) 0.078(3) Uani 1 1 d . . . H34A H 0.4007 0.4488 0.3120 0.116 Uiso 1 1 calc R . . H34B H 0.4018 0.3823 0.2629 0.116 Uiso 1 1 calc R . . H34C H 0.3675 0.4968 0.2048 0.116 Uiso 1 1 calc R . . C35 C 0.6220(9) 0.3748(6) 0.2907(6) 0.072(3) Uani 1 1 d . . . H35A H 0.7023 0.3878 0.2717 0.108 Uiso 1 1 calc R . . H35B H 0.6149 0.3134 0.2933 0.108 Uiso 1 1 calc R . . H35C H 0.6007 0.3711 0.3531 0.108 Uiso 1 1 calc R . . C36 C 0.4310(7) 0.7006(6) 0.0098(6) 0.053(2) Uani 1 1 d . . . H36 H 0.3944 0.6491 0.0664 0.064 Uiso 1 1 calc R . . C37 C 0.4522(8) 0.6724(8) -0.0659(8) 0.083(3) Uani 1 1 d . . . H37A H 0.4837 0.7241 -0.1232 0.124 Uiso 1 1 calc R . . H37B H 0.3791 0.6614 -0.0786 0.124 Uiso 1 1 calc R . . H37C H 0.5080 0.6130 -0.0463 0.124 Uiso 1 1 calc R . . C38 C 0.3495(8) 0.7953(8) -0.0190(7) 0.079(3) Uani 1 1 d . . . H38A H 0.3332 0.8098 0.0342 0.119 Uiso 1 1 calc R . . H38B H 0.2767 0.7898 -0.0375 0.119 Uiso 1 1 calc R . . H38C H 0.3859 0.8473 -0.0724 0.119 Uiso 1 1 calc R . . N1 N 0.7039(5) 0.5824(4) 0.4273(4) 0.0361(15) Uani 1 1 d . . . N2 N 0.9954(5) 0.6680(4) 0.2174(4) 0.0313(13) Uani 1 1 d . . . O1 O 0.6745(4) 0.8555(3) 0.4037(3) 0.0405(11) Uani 1 1 d . . . O2 O 0.8612(4) 0.8130(3) 0.5095(3) 0.0366(11) Uani 1 1 d . . . O3 O 0.8153(4) 0.9907(3) 0.3348(3) 0.0311(10) Uani 1 1 d . . . O4 O 1.0091(4) 0.8524(3) 0.3611(3) 0.0305(10) Uani 1 1 d . . . O5 O 0.8366(4) 0.8716(3) 0.2464(3) 0.0272(10) Uani 1 1 d . . . O6 O 0.8492(4) 0.7142(3) 0.4033(2) 0.0260(9) Uani 1 1 d . . . O7 O 0.6045(3) 0.7221(3) 0.1876(3) 0.0282(10) Uani 1 1 d . . . O8 O 0.7921(3) 0.6038(3) 0.2045(3) 0.0272(9) Uani 1 1 d . . . O9 O 0.7570(4) 0.7352(3) 0.0234(3) 0.0356(11) Uani 1 1 d . . . O10 O 0.7278(4) 0.5494(3) 0.0742(3) 0.0324(10) Uani 1 1 d . . . O11 O 0.5674(4) 0.5453(3) 0.2060(3) 0.0342(11) Uani 1 1 d . . . O12 O 0.5371(4) 0.7088(3) 0.0345(3) 0.0358(11) Uani 1 1 d . . . Sr1 Sr 0.77308(5) 0.72494(5) 0.26229(4) 0.02436(19) Uani 1 1 d . . . Ta1 Ta 0.84328(2) 0.854029(17) 0.378947(16) 0.02294(16) Uani 1 1 d . . . Ta2 Ta 0.65972(2) 0.642290(17) 0.118047(16) 0.02336(16) 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 C1 0.024(4) 0.052(5) 0.054(4) -0.021(4) 0.003(3) -0.004(3) C2 0.032(5) 0.081(6) 0.077(6) -0.029(5) 0.009(4) -0.004(4) C3 0.043(5) 0.066(6) 0.078(6) -0.022(5) -0.005(5) 0.010(4) C4 0.061(5) 0.054(5) 0.029(4) -0.018(4) 0.006(4) -0.014(4) C5 0.109(8) 0.047(5) 0.029(4) -0.007(4) -0.005(4) -0.009(5) C6 0.083(7) 0.088(7) 0.047(5) -0.040(5) -0.001(5) 0.020(5) C7 0.043(4) 0.032(4) 0.044(4) -0.015(3) -0.007(3) -0.010(3) C8 0.078(6) 0.059(5) 0.055(5) -0.033(4) -0.010(4) -0.022(5) C9 0.096(7) 0.027(4) 0.062(5) -0.010(4) -0.028(5) -0.008(4) C10 0.021(4) 0.058(5) 0.049(4) -0.033(4) -0.003(3) -0.007(3) C11 0.057(6) 0.050(5) 0.055(5) -0.009(4) -0.016(4) -0.002(4) C12 0.025(4) 0.065(5) 0.090(6) -0.034(5) -0.002(4) -0.017(4) C13 0.059(5) 0.029(4) 0.027(4) -0.010(3) 0.001(3) -0.006(3) C14 0.063(6) 0.043(5) 0.028(4) -0.012(4) -0.005(4) -0.010(4) C15 0.066(6) 0.058(5) 0.034(4) -0.017(4) 0.010(4) -0.036(4) C16 0.053(5) 0.030(4) 0.029(3) -0.007(3) -0.010(3) -0.010(3) C17 0.057(5) 0.036(4) 0.027(3) -0.006(3) -0.008(3) -0.016(3) C18 0.075(6) 0.039(4) 0.036(4) -0.012(3) 0.000(4) -0.032(4) C19 0.044(5) 0.072(6) 0.057(5) -0.035(5) 0.014(4) -0.016(4) C20 0.017(4) 0.058(5) 0.055(4) -0.034(4) -0.004(3) 0.009(3) C21 0.049(5) 0.058(6) 0.077(6) -0.037(5) -0.005(5) 0.008(4) C22 0.040(5) 0.077(6) 0.098(7) -0.052(6) 0.012(5) -0.015(4) C23 0.027(4) 0.039(4) 0.043(4) -0.021(3) -0.002(3) 0.001(3) C24 0.027(4) 0.046(4) 0.039(4) -0.023(3) -0.007(3) 0.005(3) C25 0.047(5) 0.055(5) 0.050(4) -0.023(4) 0.008(4) -0.008(4) C26 0.033(4) 0.057(5) 0.060(5) -0.036(4) -0.005(4) -0.001(4) C27 0.038(4) 0.033(4) 0.034(4) -0.009(3) -0.006(3) -0.007(3) C28 0.064(6) 0.036(4) 0.042(4) -0.007(3) -0.006(4) -0.003(4) C29 0.050(5) 0.045(5) 0.040(4) -0.002(3) -0.003(4) -0.007(4) C30 0.038(4) 0.034(4) 0.043(4) -0.023(3) 0.009(3) -0.010(3) C31 0.081(6) 0.043(5) 0.032(4) -0.022(4) 0.006(4) -0.002(4) C32 0.045(5) 0.044(4) 0.054(4) -0.029(4) 0.000(4) -0.005(4) C33 0.087(7) 0.058(5) 0.040(4) -0.034(4) 0.024(4) -0.045(5) C34 0.084(7) 0.106(8) 0.046(5) -0.019(5) 0.007(5) -0.075(6) C35 0.096(8) 0.039(5) 0.075(6) -0.025(5) 0.027(6) -0.025(5) C36 0.054(5) 0.056(5) 0.050(5) -0.019(4) -0.023(4) -0.013(4) C37 0.052(6) 0.117(9) 0.115(8) -0.082(8) -0.026(6) 0.003(6) C38 0.057(6) 0.098(8) 0.094(7) -0.053(7) -0.044(6) 0.020(5) N1 0.047(4) 0.032(3) 0.030(3) -0.012(3) 0.002(3) -0.017(3) N2 0.026(3) 0.037(3) 0.037(3) -0.022(3) -0.004(3) -0.003(2) O1 0.022(3) 0.045(3) 0.043(3) -0.013(2) 0.004(2) -0.007(2) O2 0.042(3) 0.040(3) 0.024(2) -0.015(2) 0.004(2) -0.001(2) O3 0.033(3) 0.032(2) 0.030(2) -0.016(2) 0.001(2) -0.007(2) O4 0.026(2) 0.037(3) 0.030(2) -0.017(2) -0.0027(19) -0.005(2) O5 0.034(3) 0.024(2) 0.019(2) -0.0045(18) 0.0030(18) -0.0099(19) O6 0.039(3) 0.022(2) 0.0161(19) -0.0077(18) -0.0019(18) -0.0050(19) O7 0.022(2) 0.030(2) 0.043(2) -0.026(2) -0.0023(19) -0.0019(18) O8 0.021(2) 0.033(2) 0.027(2) -0.0159(19) -0.0022(18) 0.0011(18) O9 0.033(3) 0.036(3) 0.032(2) -0.009(2) -0.003(2) -0.010(2) O10 0.033(3) 0.033(3) 0.032(2) -0.018(2) 0.003(2) -0.003(2) O11 0.036(3) 0.043(3) 0.030(2) -0.021(2) 0.005(2) -0.013(2) O12 0.026(3) 0.042(3) 0.043(3) -0.020(2) -0.009(2) -0.008(2) Sr1 0.0237(3) 0.0266(3) 0.0232(3) -0.0120(2) -0.0009(2) -0.0042(2) Ta1 0.0220(2) 0.0255(2) 0.0208(2) -0.01052(17) -0.00017(14) -0.00381(15) Ta2 0.0222(2) 0.0246(2) 0.0244(2) -0.01227(17) -0.00209(15) -0.00298(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 C1 O1 1.400(8) . ? C1 C3 1.505(11) . ? C1 C2 1.520(10) . ? C4 O2 1.393(8) . ? C4 C6 1.469(11) . ? C4 C5 1.497(11) . ? C7 O3 1.412(8) . ? C7 C8 1.496(10) . ? C7 C9 1.512(10) . ? C10 O4 1.398(7) . ? C10 C11 1.509(11) . ? C10 C12 1.519(10) . ? C13 O5 1.438(7) . ? C13 C15 1.506(10) . ? C13 C14 1.523(10) . ? C16 O6 1.405(7) . ? C16 C17 1.517(9) . ? C17 N1 1.455(9) . ? C18 N1 1.467(9) . ? C19 N1 1.486(9) . ? C20 O7 1.431(8) . ? C20 C21 1.509(11) . ? C20 C22 1.518(11) . ? C23 O8 1.419(8) . ? C23 C24 1.538(9) . ? C24 N2 1.468(9) . ? C25 N2 1.468(9) . ? C26 N2 1.449(9) . ? C27 O9 1.416(8) . ? C27 C28 1.496(10) . ? C27 C29 1.506(10) . ? C30 O10 1.386(8) . ? C30 C31 1.500(10) . ? C30 C32 1.504(10) . ? C33 O11 1.432(8) . ? C33 C34 1.499(12) . ? C33 C35 1.506(13) . ? C36 O12 1.413(8) . ? C36 C37 1.471(11) . ? C36 C38 1.520(12) . ? N1 Sr1 2.687(6) . ? N2 Sr1 2.711(5) . ? O1 Ta1 1.964(4) . ? O2 Ta1 1.921(4) . ? O3 Ta1 1.916(4) . ? O4 Ta1 1.927(4) . ? O5 Ta1 2.039(4) . ? O5 Sr1 2.480(4) . ? O6 Ta1 2.060(4) . ? O6 Sr1 2.493(4) . ? O7 Ta2 2.039(4) . ? O7 Sr1 2.488(4) . ? O8 Ta2 2.052(4) . ? O8 Sr1 2.484(4) . ? O9 Ta2 1.955(4) . ? O10 Ta2 1.930(4) . ? O11 Ta2 1.920(4) . ? O12 Ta2 1.908(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C3 110.6(6) . . ? O1 C1 C2 109.8(6) . . ? C3 C1 C2 112.5(7) . . ? O2 C4 C6 113.1(7) . . ? O2 C4 C5 109.7(6) . . ? C6 C4 C5 112.5(7) . . ? O3 C7 C8 110.6(6) . . ? O3 C7 C9 110.5(6) . . ? C8 C7 C9 111.0(7) . . ? O4 C10 C11 109.9(6) . . ? O4 C10 C12 109.7(6) . . ? C11 C10 C12 111.5(6) . . ? O5 C13 C15 111.7(6) . . ? O5 C13 C14 108.3(5) . . ? C15 C13 C14 111.0(6) . . ? O6 C16 C17 110.4(5) . . ? N1 C17 C16 113.0(6) . . ? O7 C20 C21 109.6(6) . . ? O7 C20 C22 112.1(7) . . ? C21 C20 C22 109.9(6) . . ? O8 C23 C24 109.8(5) . . ? N2 C24 C23 113.3(5) . . ? O9 C27 C28 110.2(6) . . ? O9 C27 C29 109.5(5) . . ? C28 C27 C29 112.1(6) . . ? O10 C30 C31 111.4(6) . . ? O10 C30 C32 110.1(6) . . ? C31 C30 C32 111.4(6) . . ? O11 C33 C34 110.7(7) . . ? O11 C33 C35 108.5(6) . . ? C34 C33 C35 111.3(7) . . ? O12 C36 C37 110.2(7) . . ? O12 C36 C38 109.7(6) . . ? C37 C36 C38 111.6(7) . . ? C17 N1 C18 110.7(6) . . ? C17 N1 C19 110.7(6) . . ? C18 N1 C19 108.8(6) . . ? C17 N1 Sr1 104.1(4) . . ? C18 N1 Sr1 113.3(4) . . ? C19 N1 Sr1 109.2(4) . . ? C26 N2 C25 109.8(6) . . ? C26 N2 C24 109.5(5) . . ? C25 N2 C24 110.2(5) . . ? C26 N2 Sr1 111.8(4) . . ? C25 N2 Sr1 114.0(4) . . ? C24 N2 Sr1 101.1(4) . . ? C1 O1 Ta1 133.2(4) . . ? C4 O2 Ta1 149.5(5) . . ? C7 O3 Ta1 140.7(4) . . ? C10 O4 Ta1 139.3(4) . . ? C13 O5 Ta1 127.3(4) . . ? C13 O5 Sr1 123.8(3) . . ? Ta1 O5 Sr1 107.58(15) . . ? C16 O6 Ta1 123.4(4) . . ? C16 O6 Sr1 121.6(3) . . ? Ta1 O6 Sr1 106.41(15) . . ? C20 O7 Ta2 127.5(4) . . ? C20 O7 Sr1 123.6(4) . . ? Ta2 O7 Sr1 108.35(16) . . ? C23 O8 Ta2 123.6(4) . . ? C23 O8 Sr1 121.3(4) . . ? Ta2 O8 Sr1 108.10(16) . . ? C27 O9 Ta2 133.3(4) . . ? C30 O10 Ta2 147.2(4) . . ? C33 O11 Ta2 137.3(4) . . ? C36 O12 Ta2 144.6(4) . . ? O5 Sr1 O8 147.96(13) . . ? O5 Sr1 O7 125.68(13) . . ? O8 Sr1 O7 62.05(13) . . ? O5 Sr1 O6 62.33(12) . . ? O8 Sr1 O6 130.76(13) . . ? O7 Sr1 O6 147.78(14) . . ? O5 Sr1 N1 123.86(14) . . ? O8 Sr1 N1 84.28(15) . . ? O7 Sr1 N1 90.00(16) . . ? O6 Sr1 N1 65.69(15) . . ? O5 Sr1 N2 88.37(15) . . ? O8 Sr1 N2 66.39(14) . . ? O7 Sr1 N2 122.76(14) . . ? O6 Sr1 N2 86.29(14) . . ? N1 Sr1 N2 108.21(18) . . ? O3 Ta1 O2 98.79(18) . . ? O3 Ta1 O4 92.24(18) . . ? O2 Ta1 O4 86.46(18) . . ? O3 Ta1 O1 87.37(19) . . ? O2 Ta1 O1 90.61(19) . . ? O4 Ta1 O1 176.95(17) . . ? O3 Ta1 O5 91.65(16) . . ? O2 Ta1 O5 169.30(17) . . ? O4 Ta1 O5 90.85(16) . . ? O1 Ta1 O5 92.19(18) . . ? O3 Ta1 O6 167.20(16) . . ? O2 Ta1 O6 92.10(17) . . ? O4 Ta1 O6 95.14(17) . . ? O1 Ta1 O6 85.80(18) . . ? O5 Ta1 O6 77.81(15) . . ? O12 Ta2 O11 92.31(19) . . ? O12 Ta2 O10 99.31(18) . . ? O11 Ta2 O10 85.66(18) . . ? O12 Ta2 O9 87.40(18) . . ? O11 Ta2 O9 175.65(17) . . ? O10 Ta2 O9 90.10(18) . . ? O12 Ta2 O7 91.33(17) . . ? O11 Ta2 O7 90.26(17) . . ? O10 Ta2 O7 168.74(17) . . ? O9 Ta2 O7 94.08(17) . . ? O12 Ta2 O8 165.84(17) . . ? O11 Ta2 O8 96.47(17) . . ? O10 Ta2 O8 92.43(17) . . ? O9 Ta2 O8 84.69(17) . . ? O7 Ta2 O8 77.58(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 C16 C17 N1 -50.7(8) . . . . ? O8 C23 C24 N2 -51.7(7) . . . . ? C16 C17 N1 C18 177.2(6) . . . . ? C16 C17 N1 C19 -62.1(7) . . . . ? C16 C17 N1 Sr1 55.1(6) . . . . ? C23 C24 N2 C26 176.1(6) . . . . ? C23 C24 N2 C25 -63.1(7) . . . . ? C23 C24 N2 Sr1 57.9(5) . . . . ? C3 C1 O1 Ta1 91.1(7) . . . . ? C2 C1 O1 Ta1 -144.1(5) . . . . ? C6 C4 O2 Ta1 -91.2(10) . . . . ? C5 C4 O2 Ta1 142.3(7) . . . . ? C8 C7 O3 Ta1 -88.2(8) . . . . ? C9 C7 O3 Ta1 148.5(6) . . . . ? C11 C10 O4 Ta1 93.0(7) . . . . ? C12 C10 O4 Ta1 -144.1(5) . . . . ? C15 C13 O5 Ta1 75.0(7) . . . . ? C14 C13 O5 Ta1 -162.4(5) . . . . ? C15 C13 O5 Sr1 -119.8(5) . . . . ? C14 C13 O5 Sr1 2.7(8) . . . . ? C17 C16 O6 Ta1 159.9(4) . . . . ? C17 C16 O6 Sr1 16.4(7) . . . . ? C21 C20 O7 Ta2 -164.5(5) . . . . ? C22 C20 O7 Ta2 73.2(7) . . . . ? C21 C20 O7 Sr1 5.4(8) . . . . ? C22 C20 O7 Sr1 -117.0(6) . . . . ? C24 C23 O8 Ta2 160.3(4) . . . . ? C24 C23 O8 Sr1 13.0(7) . . . . ? C28 C27 O9 Ta2 93.1(7) . . . . ? C29 C27 O9 Ta2 -143.2(5) . . . . ? C31 C30 O10 Ta2 -96.6(8) . . . . ? C32 C30 O10 Ta2 139.4(6) . . . . ? C34 C33 O11 Ta2 -141.7(5) . . . . ? C35 C33 O11 Ta2 95.9(7) . . . . ? C37 C36 O12 Ta2 -93.3(10) . . . . ? C38 C36 O12 Ta2 143.5(7) . . . . ? C13 O5 Sr1 O8 50.9(6) . . . . ? Ta1 O5 Sr1 O8 -141.4(2) . . . . ? C13 O5 Sr1 O7 -42.5(5) . . . . ? Ta1 O5 Sr1 O7 125.18(17) . . . . ? C13 O5 Sr1 O6 174.4(5) . . . . ? Ta1 O5 Sr1 O6 -17.91(15) . . . . ? C13 O5 Sr1 N1 -161.3(4) . . . . ? Ta1 O5 Sr1 N1 6.4(3) . . . . ? C13 O5 Sr1 N2 87.8(5) . . . . ? Ta1 O5 Sr1 N2 -104.57(19) . . . . ? C23 O8 Sr1 O5 52.9(5) . . . . ? Ta2 O8 Sr1 O5 -98.8(3) . . . . ? C23 O8 Sr1 O7 166.2(5) . . . . ? Ta2 O8 Sr1 O7 14.54(15) . . . . ? C23 O8 Sr1 O6 -49.9(5) . . . . ? Ta2 O8 Sr1 O6 158.35(15) . . . . ? C23 O8 Sr1 N1 -100.7(4) . . . . ? Ta2 O8 Sr1 N1 107.6(2) . . . . ? C23 O8 Sr1 N2 12.0(4) . . . . ? Ta2 O8 Sr1 N2 -139.7(2) . . . . ? C20 O7 Sr1 O5 -43.0(5) . . . . ? Ta2 O7 Sr1 O5 128.51(16) . . . . ? C20 O7 Sr1 O8 173.8(5) . . . . ? Ta2 O7 Sr1 O8 -14.65(15) . . . . ? C20 O7 Sr1 O6 50.8(6) . . . . ? Ta2 O7 Sr1 O6 -137.6(2) . . . . ? C20 O7 Sr1 N1 90.3(5) . . . . ? Ta2 O7 Sr1 N1 -98.2(2) . . . . ? C20 O7 Sr1 N2 -157.9(5) . . . . ? Ta2 O7 Sr1 N2 13.6(3) . . . . ? C16 O6 Sr1 O5 166.4(5) . . . . ? Ta1 O6 Sr1 O5 17.60(15) . . . . ? C16 O6 Sr1 O8 -49.3(5) . . . . ? Ta1 O6 Sr1 O8 161.86(14) . . . . ? C16 O6 Sr1 O7 52.6(5) . . . . ? Ta1 O6 Sr1 O7 -96.2(3) . . . . ? C16 O6 Sr1 N1 8.4(5) . . . . ? Ta1 O6 Sr1 N1 -140.4(2) . . . . ? C16 O6 Sr1 N2 -103.5(5) . . . . ? Ta1 O6 Sr1 N2 107.71(19) . . . . ? C17 N1 Sr1 O5 -55.3(5) . . . . ? C18 N1 Sr1 O5 -175.7(5) . . . . ? C19 N1 Sr1 O5 62.9(5) . . . . ? C17 N1 Sr1 O8 108.1(4) . . . . ? C18 N1 Sr1 O8 -12.2(5) . . . . ? C19 N1 Sr1 O8 -133.7(5) . . . . ? C17 N1 Sr1 O7 170.0(4) . . . . ? C18 N1 Sr1 O7 49.7(5) . . . . ? C19 N1 Sr1 O7 -71.8(4) . . . . ? C17 N1 Sr1 O6 -31.8(4) . . . . ? C18 N1 Sr1 O6 -152.1(6) . . . . ? C19 N1 Sr1 O6 86.4(4) . . . . ? C17 N1 Sr1 N2 45.3(4) . . . . ? C18 N1 Sr1 N2 -75.0(5) . . . . ? C19 N1 Sr1 N2 163.5(4) . . . . ? C26 N2 Sr1 O5 49.3(5) . . . . ? C25 N2 Sr1 O5 -76.0(5) . . . . ? C24 N2 Sr1 O5 165.8(4) . . . . ? C26 N2 Sr1 O8 -151.0(5) . . . . ? C25 N2 Sr1 O8 83.7(5) . . . . ? C24 N2 Sr1 O8 -34.6(3) . . . . ? C26 N2 Sr1 O7 -178.2(4) . . . . ? C25 N2 Sr1 O7 56.5(5) . . . . ? C24 N2 Sr1 O7 -61.7(4) . . . . ? C26 N2 Sr1 O6 -13.1(4) . . . . ? C25 N2 Sr1 O6 -138.4(5) . . . . ? C24 N2 Sr1 O6 103.4(4) . . . . ? C26 N2 Sr1 N1 -76.0(5) . . . . ? C25 N2 Sr1 N1 158.7(4) . . . . ? C24 N2 Sr1 N1 40.5(4) . . . . ? C7 O3 Ta1 O2 71.0(6) . . . . ? C7 O3 Ta1 O4 -15.8(6) . . . . ? C7 O3 Ta1 O1 161.2(6) . . . . ? C7 O3 Ta1 O5 -106.7(6) . . . . ? C7 O3 Ta1 O6 -141.0(7) . . . . ? C4 O2 Ta1 O3 90.0(9) . . . . ? C4 O2 Ta1 O4 -178.2(9) . . . . ? C4 O2 Ta1 O1 2.6(9) . . . . ? C4 O2 Ta1 O5 -102.6(12) . . . . ? C4 O2 Ta1 O6 -83.2(9) . . . . ? C10 O4 Ta1 O3 87.7(6) . . . . ? C10 O4 Ta1 O2 -10.9(6) . . . . ? C10 O4 Ta1 O1 5(4) . . . . ? C10 O4 Ta1 O5 179.4(6) . . . . ? C10 O4 Ta1 O6 -102.7(6) . . . . ? C1 O1 Ta1 O3 -24.7(6) . . . . ? C1 O1 Ta1 O2 74.1(6) . . . . ? C1 O1 Ta1 O4 58(4) . . . . ? C1 O1 Ta1 O5 -116.3(6) . . . . ? C1 O1 Ta1 O6 166.1(6) . . . . ? C13 O5 Ta1 O3 14.2(5) . . . . ? Sr1 O5 Ta1 O3 -152.95(19) . . . . ? C13 O5 Ta1 O2 -153.4(9) . . . . ? Sr1 O5 Ta1 O2 39.5(10) . . . . ? C13 O5 Ta1 O4 -78.1(5) . . . . ? Sr1 O5 Ta1 O4 114.79(19) . . . . ? C13 O5 Ta1 O1 101.6(5) . . . . ? Sr1 O5 Ta1 O1 -65.5(2) . . . . ? C13 O5 Ta1 O6 -173.2(5) . . . . ? Sr1 O5 Ta1 O6 19.71(16) . . . . ? C16 O6 Ta1 O3 -132.4(7) . . . . ? Sr1 O6 Ta1 O3 15.7(8) . . . . ? C16 O6 Ta1 O2 16.0(5) . . . . ? Sr1 O6 Ta1 O2 164.14(19) . . . . ? C16 O6 Ta1 O4 102.7(5) . . . . ? Sr1 O6 Ta1 O4 -109.23(17) . . . . ? C16 O6 Ta1 O1 -74.4(5) . . . . ? Sr1 O6 Ta1 O1 73.68(19) . . . . ? C16 O6 Ta1 O5 -167.6(5) . . . . ? Sr1 O6 Ta1 O5 -19.48(16) . . . . ? C36 O12 Ta2 O11 -18.3(8) . . . . ? C36 O12 Ta2 O10 67.7(8) . . . . ? C36 O12 Ta2 O9 157.3(8) . . . . ? C36 O12 Ta2 O7 -108.6(8) . . . . ? C36 O12 Ta2 O8 -146.7(8) . . . . ? C33 O11 Ta2 O12 87.6(7) . . . . ? C33 O11 Ta2 O10 -11.6(7) . . . . ? C33 O11 Ta2 O9 2(3) . . . . ? C33 O11 Ta2 O7 178.9(7) . . . . ? C33 O11 Ta2 O8 -103.6(7) . . . . ? C30 O10 Ta2 O12 90.3(8) . . . . ? C30 O10 Ta2 O11 -178.1(8) . . . . ? C30 O10 Ta2 O9 2.9(8) . . . . ? C30 O10 Ta2 O7 -109.0(10) . . . . ? C30 O10 Ta2 O8 -81.7(8) . . . . ? C27 O9 Ta2 O12 -23.4(6) . . . . ? C27 O9 Ta2 O11 63(2) . . . . ? C27 O9 Ta2 O10 76.0(6) . . . . ? C27 O9 Ta2 O7 -114.5(6) . . . . ? C27 O9 Ta2 O8 168.4(6) . . . . ? C20 O7 Ta2 O12 16.1(5) . . . . ? Sr1 O7 Ta2 O12 -155.04(19) . . . . ? C20 O7 Ta2 O11 -76.2(5) . . . . ? Sr1 O7 Ta2 O11 112.65(19) . . . . ? C20 O7 Ta2 O10 -144.9(8) . . . . ? Sr1 O7 Ta2 O10 44.0(9) . . . . ? C20 O7 Ta2 O9 103.6(5) . . . . ? Sr1 O7 Ta2 O9 -67.56(19) . . . . ? C20 O7 Ta2 O8 -172.8(5) . . . . ? Sr1 O7 Ta2 O8 16.08(16) . . . . ? C23 O8 Ta2 O12 -127.9(7) . . . . ? Sr1 O8 Ta2 O12 23.0(8) . . . . ? C23 O8 Ta2 O11 104.2(5) . . . . ? Sr1 O8 Ta2 O11 -104.93(18) . . . . ? C23 O8 Ta2 O10 18.3(5) . . . . ? Sr1 O8 Ta2 O10 169.16(18) . . . . ? C23 O8 Ta2 O9 -71.6(5) . . . . ? Sr1 O8 Ta2 O9 79.28(19) . . . . ? C23 O8 Ta2 O7 -167.0(5) . . . . ? Sr1 O8 Ta2 O7 -16.09(16) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 22.49 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 2.572 _refine_diff_density_min -2.853 _refine_diff_density_rms 0.190