Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Rong Cao' _publ_contact_author_email RCAO@FJIRSM.AC.CN loop_ _publ_author_name 'Rong Cao' 'Stuart Batten' 'Jian Lu' data_2a _database_code_depnum_ccdc_archive 'CCDC 663155' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H28 Ca Cu2 O25 S2' _chemical_formula_weight 851.66 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/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 11.5976(2) _cell_length_b 20.8919(2) _cell_length_c 12.35380(10) _cell_angle_alpha 90.00 _cell_angle_beta 107.6130(10) _cell_angle_gamma 90.00 _cell_volume 2852.96(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.983 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 1.925 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min multi-scan _exptl_absorpt_correction_T_max 0.505 _exptl_absorpt_process_details 0.561 _exptl_special_details ; empirical from equivalent reflections (XEMP in SHELXTL; Siemens,1994) ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Siemens SMART 1K CCD ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 15371 _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_sigmaI/netI 0.0337 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 25.69 _reflns_number_total 5391 _reflns_number_gt 4688 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SADABS (University of Gottingen, 1996)' _computing_cell_refinement 'SADABS (University of Gottingen, 1996)' _computing_data_reduction 'SADABS (University of Gottingen, 1996)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0322P)^2^+9.9845P] 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 5391 _refine_ls_number_parameters 503 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1013 _refine_ls_wR_factor_gt 0.0947 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_restrained_S_all 1.111 _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 Cu1 Cu 0.66240(4) 0.01499(2) 0.13847(4) 0.02130(13) Uani 1 1 d . . . Cu2 Cu 1.01547(4) -0.36446(2) 0.07371(4) 0.02100(13) Uani 1 1 d . . . Ca1 Ca 0.53473(7) -0.32772(4) 0.55895(7) 0.02167(19) Uani 1 1 d . . . S1 S 0.46516(8) -0.34404(4) 0.25415(8) 0.0172(2) Uani 1 1 d . . . S2 S 1.54254(8) -0.38118(4) -0.15186(9) 0.0186(2) Uani 1 1 d . . . C1 C 0.7045(3) -0.20276(18) 0.1458(3) 0.0182(8) Uani 1 1 d . . . H1A H 0.7566 -0.1730 0.1258 0.022 Uiso 1 1 calc R . . C2 C 0.6063(3) -0.18016(18) 0.1767(3) 0.0182(8) Uani 1 1 d . . . C3 C 0.5299(3) -0.22369(18) 0.2062(3) 0.0179(8) Uani 1 1 d . . . H3A H 0.4619 -0.2089 0.2268 0.021 Uiso 1 1 calc R . . C4 C 0.5537(3) -0.28867(18) 0.2053(3) 0.0152(8) Uani 1 1 d . . . C5 C 0.6517(3) -0.31166(18) 0.1727(3) 0.0172(8) Uani 1 1 d . . . H5A H 0.6658 -0.3564 0.1707 0.021 Uiso 1 1 calc R . . C6 C 0.7285(3) -0.26813(18) 0.1432(3) 0.0154(8) Uani 1 1 d . . . C7 C 0.5813(4) -0.10939(18) 0.1733(4) 0.0214(9) Uani 1 1 d . . . C8 C 0.8382(3) -0.28810(18) 0.1114(3) 0.0182(8) Uani 1 1 d . . . C9 C 1.3080(3) -0.23096(18) -0.0579(3) 0.0170(8) Uani 1 1 d . . . H9A H 1.2560 -0.1994 -0.0428 0.020 Uiso 1 1 calc R . . C10 C 1.2822(3) -0.29520(18) -0.0485(3) 0.0156(8) Uani 1 1 d . . . C11 C 1.3557(3) -0.34158(17) -0.0757(3) 0.0158(8) Uani 1 1 d . . . H11A H 1.3379 -0.3858 -0.0717 0.019 Uiso 1 1 calc R . . C12 C 1.4545(3) -0.32267(18) -0.1085(3) 0.0155(8) Uani 1 1 d . . . C13 C 1.4834(3) -0.25805(18) -0.1128(3) 0.0175(8) Uani 1 1 d . . . H13A H 1.5538 -0.2458 -0.1318 0.021 Uiso 1 1 calc R . . C14 C 1.4087(3) -0.21183(18) -0.0890(3) 0.0151(8) Uani 1 1 d . . . C15 C 1.1751(3) -0.31167(18) -0.0098(3) 0.0184(8) Uani 1 1 d . . . C16 C 1.4317(4) -0.14138(18) -0.0997(3) 0.0188(8) Uani 1 1 d . . . O1 O 0.3524(3) -0.31186(15) 0.2487(3) 0.0422(9) Uani 1 1 d . . . O1W O 0.8656(3) 0.00975(16) 0.1707(3) 0.0358(8) Uani 1 1 d D . . O2W O 0.6621(3) 0.03627(15) 0.2941(3) 0.0348(8) Uani 1 1 d D . . O2 O 0.4495(3) -0.40091(14) 0.1840(3) 0.0304(7) Uani 1 1 d . . . O3W O 0.6275(3) -0.00552(15) -0.0260(3) 0.0300(7) Uani 1 1 d D . . O3 O 0.5352(3) -0.35840(16) 0.3711(3) 0.0348(8) Uani 1 1 d . . . O4W O 1.1214(3) -0.34396(18) 0.2250(3) 0.0357(8) Uani 1 1 d D . . O4 O 1.5088(3) -0.37577(15) -0.2753(3) 0.0304(7) Uani 1 1 d . . . O5W O 0.9059(3) -0.3951(2) -0.0690(3) 0.0417(9) Uani 1 1 d D . . O5 O 1.5102(3) -0.44336(14) -0.1171(3) 0.0316(7) Uani 1 1 d . . . O9W O 1.0578(4) -0.48056(19) 0.1407(4) 0.0452(9) Uani 1 1 d D . . O6 O 1.6681(3) -0.36301(15) -0.0979(3) 0.0332(8) Uani 1 1 d . . . O7 O 0.6698(3) -0.07460(13) 0.1708(3) 0.0281(7) Uani 1 1 d . . . O10W O 0.7655(3) -0.01048(17) 0.4963(3) 0.0409(8) Uani 1 1 d D . . O8 O 0.4796(3) -0.08940(15) 0.1700(3) 0.0413(9) Uani 1 1 d . . . O11W O 1.2993(4) -0.4787(2) 0.2874(4) 0.0474(9) Uani 1 1 d D . . O9 O 0.8914(3) -0.24767(14) 0.0707(3) 0.0330(8) Uani 1 1 d . . . O10 O 0.8740(2) -0.34654(12) 0.1285(2) 0.0215(6) Uani 1 1 d . . . O11 O 1.1552(2) -0.36946(13) 0.0115(3) 0.0229(6) Uani 1 1 d . . . O12 O 1.1078(3) -0.26750(14) 0.0026(3) 0.0296(7) Uani 1 1 d . . . O13 O 1.3433(3) -0.10457(13) -0.1008(3) 0.0261(7) Uani 1 1 d . . . O14 O 1.5312(3) -0.12239(13) -0.1067(2) 0.0241(6) Uani 1 1 d . . . O8W O 0.3809(5) -0.4079(2) 0.5006(4) 0.0657(14) Uani 1 1 d D . . O7W O 0.7008(4) -0.4057(2) 0.5808(4) 0.0517(10) Uani 1 1 d D . . O6W O 0.7157(4) -0.30040(19) 0.7162(4) 0.0496(10) Uani 1 1 d D . . H5WA H 0.832(2) -0.392(3) -0.074(5) 0.07(2) Uiso 1 1 d D . . H9WA H 1.006(5) -0.485(3) 0.176(5) 0.07(2) Uiso 1 1 d D . . H7WA H 0.638(3) -0.429(2) 0.562(5) 0.042(18) Uiso 1 1 d D . . H4WA H 1.195(2) -0.341(3) 0.231(5) 0.07(2) Uiso 1 1 d D . . H3WA H 0.592(5) 0.022(2) -0.075(4) 0.045(17) Uiso 1 1 d D . . H6WA H 0.757(5) -0.2666(18) 0.722(5) 0.056(18) Uiso 1 1 d D . . H2WA H 0.666(6) 0.0751(12) 0.313(5) 0.07(2) Uiso 1 1 d D . . H2WB H 0.704(5) 0.016(3) 0.352(4) 0.07(2) Uiso 1 1 d D . . H8WA H 0.358(8) -0.431(4) 0.547(6) 0.11(3) Uiso 1 1 d D . . H1WA H 0.903(5) 0.0444(18) 0.178(6) 0.07(2) Uiso 1 1 d D . . H3WB H 0.602(5) -0.0426(15) -0.046(5) 0.061(19) Uiso 1 1 d D . . H1WB H 0.893(6) -0.010(3) 0.232(3) 0.08(2) Uiso 1 1 d D . . H4WB H 1.101(6) -0.355(3) 0.283(3) 0.06(2) Uiso 1 1 d D . . H8WB H 0.346(6) -0.427(3) 0.439(3) 0.08(2) Uiso 1 1 d D . . H6WB H 0.717(8) -0.316(4) 0.781(4) 0.12(3) Uiso 1 1 d D . . H9WB H 1.128(4) -0.477(4) 0.188(6) 0.12(3) Uiso 1 1 d D . . H5WB H 0.916(9) -0.432(2) -0.092(8) 0.14(4) Uiso 1 1 d D . . H7WB H 0.737(12) -0.415(7) 0.532(9) 0.25(7) Uiso 1 1 d D . . H10W H 0.839(2) 0.000(3) 0.524(5) 0.06(2) Uiso 1 1 d D . . H12W H 1.342(5) -0.471(3) 0.245(5) 0.08(2) Uiso 1 1 d D . . H11W H 0.756(6) -0.0478(15) 0.519(5) 0.07(2) Uiso 1 1 d D . . H13W H 1.333(7) -0.512(2) 0.319(6) 0.09(3) Uiso 1 1 d 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 Cu1 0.0220(3) 0.0095(2) 0.0360(3) -0.0006(2) 0.0141(2) -0.00021(19) Cu2 0.0154(2) 0.0197(3) 0.0316(3) -0.0037(2) 0.0126(2) -0.00126(19) Ca1 0.0240(4) 0.0143(4) 0.0328(5) 0.0010(3) 0.0178(4) 0.0005(3) S1 0.0151(4) 0.0140(5) 0.0248(5) 0.0022(4) 0.0092(4) -0.0006(4) S2 0.0166(5) 0.0151(5) 0.0265(5) -0.0013(4) 0.0101(4) 0.0023(4) C1 0.0192(19) 0.0142(18) 0.022(2) 0.0036(15) 0.0067(16) -0.0016(15) C2 0.0178(18) 0.0141(19) 0.023(2) -0.0005(15) 0.0061(16) -0.0003(15) C3 0.0159(18) 0.0163(19) 0.022(2) 0.0024(16) 0.0066(16) 0.0022(15) C4 0.0126(17) 0.0148(18) 0.0168(19) 0.0023(15) 0.0022(15) -0.0035(14) C5 0.0159(18) 0.0141(18) 0.020(2) -0.0008(15) 0.0031(15) -0.0003(15) C6 0.0132(17) 0.0171(19) 0.0165(19) -0.0011(15) 0.0055(15) -0.0007(15) C7 0.022(2) 0.0116(19) 0.030(2) 0.0035(16) 0.0071(17) 0.0036(16) C8 0.0173(19) 0.0169(19) 0.023(2) -0.0018(16) 0.0103(16) -0.0039(15) C9 0.0201(19) 0.0147(19) 0.018(2) 0.0000(15) 0.0086(16) 0.0040(15) C10 0.0138(17) 0.0186(19) 0.0151(18) -0.0004(15) 0.0055(15) -0.0015(15) C11 0.0169(18) 0.0103(17) 0.021(2) 0.0007(15) 0.0068(15) 0.0009(14) C12 0.0126(17) 0.0142(18) 0.0188(19) 0.0002(15) 0.0034(15) 0.0039(14) C13 0.0143(18) 0.0167(19) 0.022(2) 0.0000(16) 0.0070(15) -0.0017(15) C14 0.0155(18) 0.0137(18) 0.0150(19) 0.0007(15) 0.0031(15) 0.0004(14) C15 0.0157(18) 0.019(2) 0.021(2) -0.0027(16) 0.0064(16) 0.0023(15) C16 0.024(2) 0.0127(19) 0.022(2) -0.0011(15) 0.0097(16) -0.0007(16) O1 0.0222(16) 0.0247(17) 0.089(3) 0.0114(17) 0.0306(18) 0.0036(13) O1W 0.0258(17) 0.0209(17) 0.058(2) -0.0005(17) 0.0089(16) -0.0014(14) O2W 0.053(2) 0.0166(16) 0.038(2) 0.0012(15) 0.0183(17) 0.0068(15) O2 0.0423(18) 0.0190(15) 0.0355(18) -0.0064(13) 0.0201(15) -0.0117(13) O3W 0.0358(18) 0.0162(16) 0.0376(19) -0.0011(14) 0.0104(15) 0.0001(14) O3 0.0382(18) 0.0403(19) 0.0269(17) 0.0062(14) 0.0115(14) -0.0106(15) O4W 0.0209(16) 0.059(2) 0.0305(18) -0.0011(16) 0.0131(14) -0.0097(15) O4 0.0358(17) 0.0308(17) 0.0302(17) -0.0047(14) 0.0186(14) -0.0026(14) O5W 0.0176(17) 0.058(2) 0.047(2) -0.0218(19) 0.0075(15) -0.0004(16) O5 0.0382(18) 0.0153(14) 0.048(2) 0.0054(13) 0.0223(15) 0.0062(13) O9W 0.037(2) 0.050(2) 0.055(2) -0.0103(19) 0.022(2) -0.0051(18) O6 0.0161(14) 0.0306(17) 0.050(2) -0.0095(15) 0.0063(14) 0.0048(13) O7 0.0266(16) 0.0111(14) 0.049(2) 0.0005(13) 0.0147(14) -0.0021(12) O10W 0.041(2) 0.0260(18) 0.050(2) 0.0044(17) 0.0049(18) -0.0047(16) O8 0.0284(17) 0.0183(16) 0.081(3) 0.0074(16) 0.0216(18) 0.0088(13) O11W 0.049(2) 0.048(2) 0.047(2) 0.0072(19) 0.0159(19) -0.0041(19) O9 0.0288(16) 0.0224(16) 0.060(2) 0.0064(15) 0.0313(16) -0.0006(13) O10 0.0163(13) 0.0161(14) 0.0352(17) 0.0019(12) 0.0127(12) 0.0013(11) O11 0.0202(14) 0.0149(14) 0.0405(18) 0.0005(12) 0.0196(13) -0.0023(11) O12 0.0287(16) 0.0206(15) 0.050(2) 0.0004(14) 0.0269(15) 0.0045(13) O13 0.0283(16) 0.0116(14) 0.0429(19) 0.0020(12) 0.0176(14) 0.0029(12) O14 0.0238(15) 0.0175(14) 0.0337(17) -0.0050(12) 0.0130(13) -0.0062(12) O8W 0.096(4) 0.067(3) 0.045(3) -0.021(2) 0.039(3) -0.057(3) O7W 0.058(3) 0.052(3) 0.048(2) 0.007(2) 0.020(2) 0.024(2) O6W 0.043(2) 0.039(2) 0.061(3) 0.010(2) 0.0084(19) -0.0178(18) _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 Cu1 O7 1.910(3) . ? Cu1 O13 1.925(3) 3_755 ? Cu1 O2W 1.974(3) . ? Cu1 O3W 1.995(3) . ? Cu1 O1W 2.270(3) . ? Cu2 O5W 1.943(3) . ? Cu2 O4W 1.949(3) . ? Cu2 O10 1.991(3) . ? Cu2 O11 1.995(3) . ? Ca1 O9 2.327(3) 4_556 ? Ca1 O12 2.349(3) 4_556 ? Ca1 O4 2.380(3) 1_456 ? Ca1 O8W 2.394(4) . ? Ca1 O3 2.410(3) . ? Ca1 O6W 2.457(4) . ? Ca1 O7W 2.474(4) . ? Ca1 H7WA 2.43(6) . ? S1 O1 1.454(3) . ? S1 O2 1.449(3) . ? S1 O3 1.458(3) . ? S1 C4 1.770(4) . ? S2 O5 1.452(3) . ? S2 O6 1.456(3) . ? S2 O4 1.459(3) . ? S2 C12 1.776(4) . ? C1 C2 1.389(5) . ? C1 C6 1.396(5) . ? C1 H1A 0.9500 . ? C2 C3 1.393(5) . ? C2 C7 1.505(5) . ? C3 C4 1.386(5) . ? C3 H3A 0.9500 . ? C4 C5 1.400(5) . ? C5 C6 1.396(5) . ? C5 H5A 0.9500 . ? C6 C8 1.500(5) . ? C7 O8 1.241(5) . ? C7 O7 1.266(5) . ? C8 O9 1.239(5) . ? C8 O10 1.286(5) . ? C9 C10 1.388(5) . ? C9 C14 1.394(5) . ? C9 H9A 0.9500 . ? C10 C11 1.396(5) . ? C10 C15 1.499(5) . ? C11 C12 1.384(5) . ? C11 H11A 0.9500 . ? C12 C13 1.396(5) . ? C13 C14 1.387(5) . ? C13 H13A 0.9500 . ? C14 C16 1.509(5) . ? C15 O12 1.248(5) . ? C15 O11 1.272(5) . ? C16 O14 1.247(5) . ? C16 O13 1.278(5) . ? O1W H1WA 0.83(2) . ? O1W H1WB 0.84(2) . ? O2W H2WA 0.84(2) . ? O2W H2WB 0.85(2) . ? O3W H3WA 0.84(2) . ? O3W H3WB 0.84(2) . ? O4W H4WA 0.83(2) . ? O4W H4WB 0.85(2) . ? O4 Ca1 2.380(3) 1_654 ? O5W H5WA 0.84(2) . ? O5W H5WB 0.85(2) . ? O9W H9WA 0.85(2) . ? O9W H9WB 0.85(2) . ? O10W H10W 0.84(2) . ? O10W H11W 0.85(2) . ? O11W H12W 0.84(2) . ? O11W H13W 0.84(2) . ? O9 Ca1 2.327(3) 4_655 ? O12 Ca1 2.349(3) 4_655 ? O13 Cu1 1.925(3) 3_755 ? O8W H8WA 0.85(2) . ? O8W H8WB 0.85(2) . ? O7W H7WA 0.85(2) . ? O7W H7WB 0.85(2) . ? O6W H6WA 0.84(2) . ? O6W H6WB 0.86(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 O7 Cu1 O13 177.80(13) . 3_755 ? O7 Cu1 O2W 91.75(14) . . ? O13 Cu1 O2W 90.37(13) 3_755 . ? O7 Cu1 O3W 89.13(13) . . ? O13 Cu1 O3W 88.91(13) 3_755 . ? O2W Cu1 O3W 168.75(15) . . ? O7 Cu1 O1W 86.41(12) . . ? O13 Cu1 O1W 92.70(12) 3_755 . ? O2W Cu1 O1W 98.49(15) . . ? O3W Cu1 O1W 92.76(14) . . ? O5W Cu2 O4W 172.72(17) . . ? O5W Cu2 O10 89.45(13) . . ? O4W Cu2 O10 88.74(13) . . ? O5W Cu2 O11 91.00(13) . . ? O4W Cu2 O11 91.79(13) . . ? O10 Cu2 O11 171.83(11) . . ? O9 Ca1 O12 76.93(10) 4_556 4_556 ? O9 Ca1 O4 87.30(11) 4_556 1_456 ? O12 Ca1 O4 139.73(11) 4_556 1_456 ? O9 Ca1 O8W 90.62(16) 4_556 . ? O12 Ca1 O8W 143.76(15) 4_556 . ? O4 Ca1 O8W 71.75(13) 1_456 . ? O9 Ca1 O3 116.76(12) 4_556 . ? O12 Ca1 O3 80.44(11) 4_556 . ? O4 Ca1 O3 138.97(11) 1_456 . ? O8W Ca1 O3 75.10(13) . . ? O9 Ca1 O6W 104.42(14) 4_556 . ? O12 Ca1 O6W 74.87(12) 4_556 . ? O4 Ca1 O6W 73.62(12) 1_456 . ? O8W Ca1 O6W 141.35(16) . . ? O3 Ca1 O6W 124.95(13) . . ? O9 Ca1 O7W 170.53(14) 4_556 . ? O12 Ca1 O7W 104.53(14) 4_556 . ? O4 Ca1 O7W 85.74(13) 1_456 . ? O8W Ca1 O7W 93.28(18) . . ? O3 Ca1 O7W 72.62(13) . . ? O6W Ca1 O7W 67.41(15) . . ? O9 Ca1 H7WA 161.5(8) 4_556 . ? O12 Ca1 H7WA 121.4(9) 4_556 . ? O4 Ca1 H7WA 79.1(13) 1_456 . ? O8W Ca1 H7WA 73.4(5) . . ? O3 Ca1 H7WA 68.7(14) . . ? O6W Ca1 H7WA 83.8(9) . . ? O7W Ca1 H7WA 19.9(5) . . ? O1 S1 O2 113.8(2) . . ? O1 S1 O3 111.4(2) . . ? O2 S1 O3 110.8(2) . . ? O1 S1 C4 106.76(18) . . ? O2 S1 C4 108.22(18) . . ? O3 S1 C4 105.40(17) . . ? O5 S2 O6 114.21(19) . . ? O5 S2 O4 111.48(19) . . ? O6 S2 O4 111.92(19) . . ? O5 S2 C12 107.63(18) . . ? O6 S2 C12 105.61(18) . . ? O4 S2 C12 105.33(18) . . ? C2 C1 C6 121.6(3) . . ? C2 C1 H1A 119.2 . . ? C6 C1 H1A 119.2 . . ? C1 C2 C3 119.3(3) . . ? C1 C2 C7 119.6(3) . . ? C3 C2 C7 121.1(3) . . ? C4 C3 C2 119.5(3) . . ? C4 C3 H3A 120.2 . . ? C2 C3 H3A 120.2 . . ? C3 C4 C5 121.3(3) . . ? C3 C4 S1 120.0(3) . . ? C5 C4 S1 118.6(3) . . ? C6 C5 C4 119.3(3) . . ? C6 C5 H5A 120.4 . . ? C4 C5 H5A 120.4 . . ? C5 C6 C1 119.0(3) . . ? C5 C6 C8 123.1(3) . . ? C1 C6 C8 117.9(3) . . ? O8 C7 O7 125.2(4) . . ? O8 C7 C2 120.3(4) . . ? O7 C7 C2 114.4(3) . . ? O9 C8 O10 122.6(3) . . ? O9 C8 C6 118.9(3) . . ? O10 C8 C6 118.6(3) . . ? C10 C9 C14 121.3(3) . . ? C10 C9 H9A 119.3 . . ? C14 C9 H9A 119.3 . . ? C9 C10 C11 119.2(3) . . ? C9 C10 C15 118.0(3) . . ? C11 C10 C15 122.8(3) . . ? C12 C11 C10 119.5(3) . . ? C12 C11 H11A 120.3 . . ? C10 C11 H11A 120.3 . . ? C11 C12 C13 121.1(3) . . ? C11 C12 S2 119.6(3) . . ? C13 C12 S2 119.2(3) . . ? C14 C13 C12 119.5(3) . . ? C14 C13 H13A 120.2 . . ? C12 C13 H13A 120.2 . . ? C13 C14 C9 119.2(3) . . ? C13 C14 C16 121.5(3) . . ? C9 C14 C16 119.3(3) . . ? O12 C15 O11 121.1(3) . . ? O12 C15 C10 118.6(3) . . ? O11 C15 C10 120.3(3) . . ? O14 C16 O13 124.3(4) . . ? O14 C16 C14 120.5(3) . . ? O13 C16 C14 115.2(3) . . ? Cu1 O1W H1WA 117(5) . . ? Cu1 O1W H1WB 106(5) . . ? H1WA O1W H1WB 107(6) . . ? Cu1 O2W H2WA 118(4) . . ? Cu1 O2W H2WB 123(4) . . ? H2WA O2W H2WB 106(6) . . ? Cu1 O3W H3WA 119(4) . . ? Cu1 O3W H3WB 116(4) . . ? H3WA O3W H3WB 111(6) . . ? S1 O3 Ca1 137.4(2) . . ? Cu2 O4W H4WA 115(4) . . ? Cu2 O4W H4WB 119(4) . . ? H4WA O4W H4WB 119(6) . . ? S2 O4 Ca1 150.19(19) . 1_654 ? Cu2 O5W H5WA 114(4) . . ? Cu2 O5W H5WB 119(7) . . ? H5WA O5W H5WB 107(8) . . ? H9WA O9W H9WB 110(7) . . ? C7 O7 Cu1 125.6(3) . . ? H10W O10W H11W 108(6) . . ? H12W O11W H13W 99(7) . . ? C8 O9 Ca1 160.0(3) . 4_655 ? C8 O10 Cu2 112.4(2) . . ? C15 O11 Cu2 104.5(2) . . ? C15 O12 Ca1 163.4(3) . 4_655 ? C16 O13 Cu1 123.8(3) . 3_755 ? Ca1 O8W H8WA 123(6) . . ? Ca1 O8W H8WB 135(5) . . ? H8WA O8W H8WB 100(7) . . ? Ca1 O7W H7WA 77(4) . . ? Ca1 O7W H7WB 127(10) . . ? H7WA O7W H7WB 103(10) . . ? Ca1 O6W H6WA 126(4) . . ? Ca1 O6W H6WB 115(6) . . ? H6WA O6W H6WB 112(7) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.69 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.392 _refine_diff_density_min -0.440 _refine_diff_density_rms 0.083 # Attachment 'complex 2b.cif' data_2b _database_code_depnum_ccdc_archive 'CCDC 663156' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H28 Cu2 O25 S2 Sr' _chemical_formula_weight 899.03 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/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 7.15990(10) _cell_length_b 19.4285(2) _cell_length_c 21.3245(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.42 _cell_angle_gamma 90.00 _cell_volume 2934.40(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description hexa-prism _exptl_crystal_colour blue _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.985 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1720 _exptl_absorpt_coefficient_mu 3.493 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.296 _exptl_absorpt_correction_T_max 0.351 _exptl_absorpt_process_details ? _exptl_special_details ; empirical from equivalent reflections (XEMP in SHELXTL; Siemens,1994) ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Siemens SMART 1K CCD ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 15936 _diffrn_reflns_av_R_equivalents 0.0813 _diffrn_reflns_av_sigmaI/netI 0.0835 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 25.75 _reflns_number_total 5593 _reflns_number_gt 4212 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SADABS (University of Gottingen, 1996)' _computing_cell_refinement 'SADABS (University of Gottingen, 1996)' _computing_data_reduction 'SADABS (University of Gottingen, 1996)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0573P)^2^+50.7092P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5593 _refine_ls_number_parameters 416 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1202 _refine_ls_R_factor_gt 0.0849 _refine_ls_wR_factor_ref 0.2012 _refine_ls_wR_factor_gt 0.1790 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _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 0.11144(13) 0.00897(4) 0.36684(4) 0.0192(2) Uani 1 1 d . . . Cu2 Cu -0.05291(17) 0.00060(6) 0.17446(5) 0.0207(3) Uani 1 1 d . . . S2 S 0.0590(3) -0.35571(12) 0.12738(11) 0.0165(8) Uani 0.956(11) 1 d P . . S1 S 0.0368(3) 0.35649(11) 0.11585(10) 0.0175(5) Uani 1 1 d . . . O6 O -0.0566(10) 0.0993(3) 0.1731(3) 0.0246(15) Uani 1 1 d . . . O7 O -0.0014(12) 0.0898(3) 0.2778(3) 0.0356(19) Uani 1 1 d . . . O3 O 0.0985(10) 0.4255(3) 0.1330(3) 0.0241(15) Uani 1 1 d . . . O11 O -0.0444(10) -0.0978(3) 0.1802(3) 0.0273(16) Uani 1 1 d . . . O7W O 0.0202(10) -0.0984(4) 0.4313(3) 0.0306(17) Uani 1 1 d . . . O10W O -0.1573(12) -0.0086(4) 0.0643(4) 0.042(2) Uani 1 1 d . . . O9W O -0.3201(11) 0.0002(4) 0.1908(4) 0.0340(17) Uani 1 1 d . . . O8W O 0.2209(11) 0.0018(4) 0.1687(4) 0.045(2) Uani 1 1 d . . . O11W O 0.9078(14) 0.1025(5) -0.0223(4) 0.057(3) Uani 1 1 d . . . C11 C 0.0175(14) -0.2374(5) 0.1899(4) 0.020(2) Uani 1 1 d . . . H11A H 0.0177 -0.2167 0.1506 0.024 Uiso 1 1 calc R . . O6W O -0.0830(12) 0.0732(5) 0.4393(4) 0.049(2) Uani 1 1 d . . . C6 C -0.0257(14) 0.2016(5) 0.2340(4) 0.020(2) Uani 1 1 d . . . C2 C -0.0048(13) 0.3052(5) 0.2970(4) 0.0177(19) Uani 1 1 d . . . C15 C -0.0096(14) -0.1210(5) 0.2366(4) 0.021(2) Uani 1 1 d . . . C14 C 0.0112(13) -0.3011(5) 0.3073(4) 0.0167(19) Uani 1 1 d . . . O5W O -0.2586(12) -0.0076(4) 0.3312(4) 0.045(2) Uani 1 1 d . . . C1 C -0.0292(13) 0.2346(5) 0.2914(4) 0.021(2) Uani 1 1 d . . . H1A H -0.0483 0.2090 0.3268 0.026 Uiso 1 1 calc R . . C10 C 0.0001(13) -0.1976(4) 0.2428(4) 0.0175(19) Uani 1 1 d . . . C7 C 0.0106(14) 0.3381(5) 0.3614(5) 0.025(2) Uani 1 1 d . . . C13 C 0.0352(14) -0.3410(5) 0.2542(4) 0.019(2) Uani 1 1 d . . . H13A H 0.0512 -0.3884 0.2578 0.023 Uiso 1 1 calc R . . O4 O 0.0774(15) 0.3976(4) 0.3692(4) 0.055(3) Uani 1 1 d . . . C8 C -0.0284(14) 0.1242(5) 0.2290(5) 0.022(2) Uani 1 1 d . . . C12 C 0.0346(13) -0.3084(5) 0.1961(4) 0.0177(19) Uani 1 1 d . . . C4 C 0.0122(14) 0.3104(4) 0.1868(4) 0.0173(19) Uani 1 1 d . . . C5 C -0.0083(13) 0.2409(5) 0.1805(4) 0.019(2) Uani 1 1 d . . . H5A H -0.0107 0.2200 0.1412 0.023 Uiso 1 1 calc R . . C9 C -0.0038(14) -0.2303(5) 0.3012(4) 0.021(2) Uani 1 1 d . . . H9A H -0.0167 -0.2038 0.3367 0.025 Uiso 1 1 calc R . . C3 C 0.0157(14) 0.3435(5) 0.2431(4) 0.020(2) Uani 1 1 d . . . H3A H 0.0315 0.3910 0.2456 0.025 Uiso 1 1 calc R . . O12 O 0.0212(12) -0.0841(4) 0.2830(3) 0.0360(19) Uani 1 1 d . . . O2 O 0.1721(10) 0.3175(4) 0.0854(3) 0.0268(16) Uani 1 1 d . . . O4W O 0.3007(11) 0.0208(4) 0.4849(4) 0.0376(19) Uani 1 1 d . . . O5 O -0.0469(11) 0.3031(4) 0.4043(3) 0.0310(17) Uani 1 1 d . . . O1 O -0.1514(10) 0.3552(4) 0.0778(3) 0.0297(17) Uani 1 1 d . . . C16 C 0.0159(13) -0.3354(5) 0.3699(4) 0.019(2) Uani 1 1 d . . . O14 O -0.0213(11) -0.2976(3) 0.4148(3) 0.0285(17) Uani 1 1 d . . . O13 O 0.0512(11) -0.3976(4) 0.3756(3) 0.0317(17) Uani 1 1 d . . . O10 O -0.1133(11) -0.3407(4) 0.0832(3) 0.0331(18) Uani 1 1 d . . . O9 O 0.0749(11) -0.4274(3) 0.1462(3) 0.0294(17) Uani 1 1 d . . . O8 O 0.2256(12) -0.3312(4) 0.1038(3) 0.041(2) Uani 1 1 d . . . Cu1 Cu -0.00891(19) 0.31171(6) 0.49423(5) 0.0254(3) Uani 1 1 d . . . O3W O -0.0410(11) 0.4133(4) 0.5020(3) 0.0340(19) Uani 1 1 d . . . O2W O -0.3118(10) 0.2766(4) 0.4903(3) 0.0318(17) Uani 1 1 d . . . O1W O 0.1863(16) 0.2404(5) 0.4936(4) 0.070(3) 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 Sr1 0.0201(5) 0.0189(4) 0.0183(4) 0.0017(4) 0.0013(3) 0.0010(4) Cu2 0.0229(6) 0.0130(6) 0.0253(6) -0.0010(5) 0.0003(5) 0.0002(5) S2 0.0176(15) 0.0167(13) 0.0150(13) -0.0024(9) 0.0016(9) -0.0014(9) S1 0.0195(13) 0.0170(11) 0.0154(11) 0.0008(9) 0.0004(9) -0.0002(9) O6 0.037(4) 0.013(3) 0.024(4) -0.001(3) 0.005(3) -0.001(3) O7 0.057(6) 0.018(4) 0.028(4) 0.006(3) -0.009(4) 0.000(3) O3 0.024(4) 0.019(3) 0.030(4) 0.001(3) 0.007(3) -0.006(3) O11 0.039(5) 0.015(3) 0.024(4) -0.001(3) -0.004(3) 0.002(3) O7W 0.029(4) 0.035(4) 0.027(4) 0.005(3) 0.003(3) -0.002(3) O10W 0.054(6) 0.039(5) 0.029(4) -0.002(3) -0.002(4) -0.004(4) O9W 0.033(4) 0.025(4) 0.046(5) -0.001(3) 0.012(4) -0.001(3) O8W 0.033(5) 0.026(4) 0.079(6) -0.004(4) 0.021(4) 0.003(3) O11W 0.066(7) 0.042(5) 0.063(6) 0.001(4) 0.011(5) 0.001(5) C11 0.023(5) 0.018(5) 0.019(5) 0.000(4) 0.003(4) 0.005(4) O6W 0.044(5) 0.069(6) 0.032(4) -0.012(4) -0.002(4) 0.020(5) C6 0.019(5) 0.018(5) 0.021(5) 0.003(4) -0.008(4) -0.002(4) C2 0.017(5) 0.019(5) 0.015(4) 0.000(4) -0.004(4) 0.003(4) C15 0.020(5) 0.019(5) 0.022(5) -0.002(4) -0.006(4) 0.001(4) C14 0.017(5) 0.018(5) 0.014(4) -0.004(4) 0.000(4) 0.003(4) O5W 0.032(5) 0.056(5) 0.051(5) 0.001(4) 0.014(4) -0.004(4) C1 0.015(5) 0.027(5) 0.022(5) 0.003(4) 0.002(4) 0.000(4) C10 0.012(5) 0.014(4) 0.025(5) -0.001(4) -0.001(4) -0.002(3) C7 0.020(6) 0.029(6) 0.026(5) -0.008(4) -0.001(4) -0.007(4) C13 0.021(5) 0.018(5) 0.018(5) 0.003(4) 0.000(4) -0.001(4) O4 0.095(8) 0.041(5) 0.030(4) -0.012(4) 0.015(5) -0.036(5) C8 0.024(5) 0.016(5) 0.027(5) 0.003(4) 0.002(4) -0.001(4) C12 0.013(5) 0.021(5) 0.019(5) -0.003(4) 0.001(4) -0.003(4) C4 0.022(5) 0.013(4) 0.017(4) 0.001(3) 0.003(4) -0.001(4) C5 0.021(5) 0.018(5) 0.019(5) -0.001(4) 0.002(4) 0.000(4) C9 0.027(6) 0.019(5) 0.016(5) -0.007(4) 0.000(4) 0.003(4) C3 0.021(5) 0.013(4) 0.025(5) 0.000(4) -0.005(4) 0.000(4) O12 0.058(6) 0.022(4) 0.024(4) -0.011(3) -0.005(4) 0.001(3) O2 0.023(4) 0.030(4) 0.029(4) 0.002(3) 0.010(3) 0.000(3) O4W 0.030(4) 0.045(5) 0.036(4) -0.006(4) 0.001(3) -0.003(4) O5 0.049(5) 0.029(4) 0.015(3) 0.003(3) 0.004(3) -0.009(3) O1 0.023(4) 0.033(4) 0.029(4) 0.005(3) -0.007(3) -0.001(3) C16 0.021(5) 0.018(5) 0.017(5) -0.001(4) 0.000(4) -0.006(4) O14 0.047(5) 0.025(4) 0.013(3) -0.001(3) 0.001(3) 0.006(3) O13 0.043(5) 0.023(4) 0.031(4) 0.005(3) 0.010(3) 0.007(3) O10 0.032(4) 0.036(4) 0.028(4) -0.002(3) -0.010(3) 0.006(3) O9 0.037(5) 0.018(3) 0.035(4) -0.001(3) 0.009(3) 0.001(3) O8 0.041(5) 0.056(5) 0.026(4) -0.008(4) 0.008(4) -0.017(4) Cu1 0.0369(8) 0.0241(7) 0.0154(6) 0.0012(5) 0.0043(5) 0.0034(5) O3W 0.051(6) 0.023(4) 0.028(4) 0.002(3) 0.003(4) -0.002(3) O2W 0.030(4) 0.039(4) 0.026(4) 0.002(3) 0.004(3) -0.009(3) O1W 0.096(8) 0.085(7) 0.028(5) 0.002(5) 0.009(5) 0.070(6) _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 O7 2.505(7) . ? Sr1 O6W 2.552(8) . ? Sr1 O12 2.558(7) . ? Sr1 O9 2.614(7) 2 ? Sr1 O7W 2.632(7) . ? Sr1 O3 2.634(6) 2_545 ? Sr1 O5W 2.667(8) . ? Sr1 O4W 2.688(8) . ? Cu2 O11 1.917(6) . ? Cu2 O6 1.918(6) . ? Cu2 O8W 1.982(8) . ? Cu2 O9W 1.994(7) . ? Cu2 O10W 2.365(8) . ? S2 O8 1.442(8) . ? S2 O9 1.449(7) . ? S2 O10 1.467(7) . ? S2 C12 1.759(9) . ? S1 O3 1.443(7) . ? S1 O2 1.456(7) . ? S1 O1 1.468(7) . ? S1 C4 1.788(9) . ? O6 C8 1.275(11) . ? O7 C8 1.229(11) . ? O3 Sr1 2.634(6) 2 ? O11 C15 1.275(11) . ? C11 C10 1.387(12) . ? C11 C12 1.389(13) . ? C6 C1 1.387(13) . ? C6 C5 1.392(13) . ? C6 C8 1.507(13) . ? C2 C1 1.385(13) . ? C2 C3 1.396(13) . ? C2 C7 1.503(12) . ? C15 O12 1.216(11) . ? C15 C10 1.495(12) . ? C14 C9 1.384(13) . ? C14 C13 1.404(12) . ? C14 C16 1.489(12) . ? C10 C9 1.402(13) . ? C7 O4 1.253(12) . ? C7 O5 1.256(12) . ? C13 C12 1.391(12) . ? C4 C3 1.359(13) . ? C4 C5 1.364(12) . ? O5 Cu1 1.905(6) . ? C16 O13 1.237(11) . ? C16 O14 1.264(11) . ? O14 Cu1 1.941(6) 3_556 ? O9 Sr1 2.614(7) 2_545 ? Cu1 O14 1.941(6) 3_556 ? Cu1 O1W 1.969(8) . ? Cu1 O3W 1.997(7) . ? Cu1 O2W 2.263(7) . ? Cu1 O5 1.905(6) . ? 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 O7 Sr1 O6W 90.4(3) . . ? O7 Sr1 O12 83.9(2) . . ? O6W Sr1 O12 131.6(3) . . ? O7 Sr1 O9 79.0(2) . 2 ? O6W Sr1 O9 112.7(3) . 2 ? O12 Sr1 O9 113.1(2) . 2 ? O7 Sr1 O7W 144.6(2) . . ? O6W Sr1 O7W 82.7(3) . . ? O12 Sr1 O7W 75.4(2) . . ? O9 Sr1 O7W 135.5(2) 2 . ? O7 Sr1 O3 123.6(2) . 2_545 ? O6W Sr1 O3 143.2(2) . 2_545 ? O12 Sr1 O3 71.6(2) . 2_545 ? O9 Sr1 O3 66.5(2) 2 2_545 ? O7W Sr1 O3 76.6(2) . 2_545 ? O7 Sr1 O5W 70.3(3) . . ? O6W Sr1 O5W 67.9(3) . . ? O12 Sr1 O5W 65.0(3) . . ? O9 Sr1 O5W 149.3(2) 2 . ? O7W Sr1 O5W 75.0(2) . . ? O3 Sr1 O5W 132.6(2) 2_545 . ? O7 Sr1 O4W 135.9(2) . . ? O6W Sr1 O4W 68.7(2) . . ? O12 Sr1 O4W 139.1(2) . . ? O9 Sr1 O4W 74.7(2) 2 . ? O7W Sr1 O4W 73.0(2) . . ? O3 Sr1 O4W 76.3(2) 2_545 . ? O5W Sr1 O4W 128.4(2) . . ? O7 Sr1 S2 72.46(18) . 2 ? O6W Sr1 S2 92.0(2) . 2 ? O12 Sr1 S2 130.63(19) . 2 ? O9 Sr1 S2 21.44(15) 2 2 ? O7W Sr1 S2 142.12(16) . 2 ? O3 Sr1 S2 86.29(15) 2_545 2 ? O5W Sr1 S2 137.09(19) . 2 ? O4W Sr1 S2 70.15(17) . 2 ? O11 Cu2 O6 177.2(3) . . ? O11 Cu2 O8W 89.6(3) . . ? O6 Cu2 O8W 89.9(3) . . ? O11 Cu2 O9W 90.4(3) . . ? O6 Cu2 O9W 89.7(3) . . ? O8W Cu2 O9W 173.6(4) . . ? O11 Cu2 O10W 89.4(3) . . ? O6 Cu2 O10W 93.4(3) . . ? O8W Cu2 O10W 96.3(4) . . ? O9W Cu2 O10W 90.1(3) . . ? O8 S2 O9 112.3(5) . . ? O8 S2 O10 111.8(5) . . ? O9 S2 O10 113.2(4) . . ? O8 S2 C12 107.8(4) . . ? O9 S2 C12 106.5(4) . . ? O10 S2 C12 104.7(4) . . ? O8 S2 Sr1 71.0(4) . 2_545 ? O9 S2 Sr1 41.2(3) . 2_545 ? O10 S2 Sr1 131.8(3) . 2_545 ? C12 S2 Sr1 120.6(3) . 2_545 ? O3 S1 O2 113.5(4) . . ? O3 S1 O1 112.3(4) . . ? O2 S1 O1 111.1(4) . . ? O3 S1 C4 108.4(4) . . ? O2 S1 C4 105.7(4) . . ? O1 S1 C4 105.2(4) . . ? C8 O6 Cu2 111.5(6) . . ? C8 O7 Sr1 167.7(7) . . ? S1 O3 Sr1 141.7(4) . 2 ? C15 O11 Cu2 114.3(6) . . ? C10 C11 C12 119.6(8) . . ? C1 C6 C5 119.1(8) . . ? C1 C6 C8 121.4(8) . . ? C5 C6 C8 119.4(8) . . ? C1 C2 C3 119.0(8) . . ? C1 C2 C7 119.4(8) . . ? C3 C2 C7 121.5(8) . . ? O12 C15 O11 123.2(9) . . ? O12 C15 C10 121.0(9) . . ? O11 C15 C10 115.8(8) . . ? C9 C14 C13 119.3(8) . . ? C9 C14 C16 121.4(8) . . ? C13 C14 C16 119.1(8) . . ? C6 C1 C2 121.0(9) . . ? C11 C10 C9 119.0(8) . . ? C11 C10 C15 119.4(8) . . ? C9 C10 C15 121.5(8) . . ? O4 C7 O5 124.1(9) . . ? O4 C7 C2 119.3(9) . . ? O5 C7 C2 116.5(8) . . ? C12 C13 C14 118.9(8) . . ? O7 C8 O6 124.6(9) . . ? O7 C8 C6 119.0(9) . . ? O6 C8 C6 116.4(8) . . ? C13 C12 C11 121.6(8) . . ? C13 C12 S2 121.1(7) . . ? C11 C12 S2 117.3(7) . . ? C3 C4 C5 122.9(8) . . ? C3 C4 S1 121.3(7) . . ? C5 C4 S1 115.9(7) . . ? C4 C5 C6 119.0(8) . . ? C14 C9 C10 121.5(8) . . ? C4 C3 C2 119.0(8) . . ? C15 O12 Sr1 169.4(7) . . ? C7 O5 Cu1 132.2(6) . . ? O13 C16 O14 123.8(8) . . ? O13 C16 C14 120.2(8) . . ? O14 C16 C14 116.0(8) . . ? C16 O14 Cu1 132.0(6) . 3_556 ? S2 O9 Sr1 117.3(4) . 2_545 ? O5 Cu1 O14 166.7(3) . 3_556 ? O5 Cu1 O1W 85.8(3) . . ? O14 Cu1 O1W 86.1(3) 3_556 . ? O5 Cu1 O3W 99.7(3) . . ? O14 Cu1 O3W 93.1(3) 3_556 . ? O1W Cu1 O3W 141.8(5) . . ? O5 Cu1 O2W 86.6(3) . . ? O14 Cu1 O2W 87.7(3) 3_556 . ? O1W Cu1 O2W 117.7(4) . . ? O3W Cu1 O2W 100.3(3) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.75 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.980 _refine_diff_density_min -1.629 _refine_diff_density_rms 0.202