Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_nb10-srmn _database_code_CSD 195021 _journal_coden_Cambridge 182 loop_ _publ_author_name 'Simon J. Clarke' 'Nicolas Barrier' _publ_contact_author_name 'Dr Simon J Clarke' _publ_contact_author_address ; Inorganic Chemistry Laboratory, Department of Chemistry University of Oxford South Parks Road Oxford OX1 3QR UNITED KINGDOM ; _publ_contact_author_email 'SIMON.CLARKE@CHEM.OX.AC.UK' _publ_requested_journal 'Chemical Communications' _publ_section_title ; A novel layered oxysulfide intergrowth compound Sr4Mn2Cu5O4S5 containing a fragment of the a-Cu2S antifluorite structure. ; _audit_creation_method SHELXL-97 _chemical_name_systematic 'Strontium manganese copper oxide sulfide' _chemical_name_common 'Strontium manganese copper oxysulfide' _chemical_formula_sum 'Cu4.59 Mn2 O4 S4.92 Sr4' _chemical_formula_weight 973.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I4/mmm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z' '-x, y, -z' 'y, x, -z' 'y, -x, z' '-y, x, z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' '-x, y, z' 'x, y, -z' 'x, -y, z' '-y, -x, z' '-y, x, -z' 'y, -x, -z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 4.01570(10) _cell_length_b 4.01570(10) _cell_length_c 39.9951(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 644.95(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 11725 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 34.372 _exptl_crystal_description irregular _exptl_crystal_colour black _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.041 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 5.015 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 892 _exptl_absorpt_coefficient_mu 26.474 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.2584 _exptl_absorpt_correction_T_max 0.4418 _exptl_absorpt_process_details 'Busing and Levy 1957' _exptl_special_details ; ? ; _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 KappaCCD _diffrn_reflns_number 6854 _diffrn_reflns_av_R_equivalents 0.1223 _diffrn_reflns_av_sigmaI/netI 0.0460 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -64 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 34.95 _reflns_number_total 516 _reflns_number_gt 452 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Atoms 5.1 Dowty 2000' _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^)+(0.0391P)^2^+5.9231P] 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 0.0035(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 516 _refine_ls_number_parameters 39 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0441 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.0960 _refine_ls_wR_factor_gt 0.0918 _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_restrained_S_all 1.153 _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 Sr1 Sr 0.5000 0.5000 0.316539(19) 0.0128(2) Uani 1 8 d S . . Sr2 Sr 0.5000 0.5000 0.59752(2) 0.0146(2) Uani 1 8 d S . . Cu1 Cu 0.5000 0.0000 0.2500 0.0208(4) Uani 0.804(6) 8 d SP . . Cu2 Cu 0.0000 0.5000 0.0342(2) 0.034(3) Uani 0.24(2) 4 d SP . . Cu2' Cu 0.157(3) 0.5000 0.0259(2) 0.048(2) Uani 0.253(10) 2 d SP . . Mn1 Mn 0.0000 0.0000 0.64055(3) 0.0129(3) Uani 1 8 d S . . S1 S 0.0000 0.0000 0.28461(5) 0.0140(4) Uani 1 8 d S . . S2 S 0.0000 0.0000 0.42945(5) 0.0161(4) Uani 1 8 d S . . S3 S 0.5000 0.5000 0.5000 0.0241(11) Uani 0.919(18) 16 d SP . . O1 O 0.5000 0.0000 0.64170(9) 0.0144(8) Uani 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.0111(3) 0.0111(3) 0.0164(3) 0.000 0.000 0.000 Sr2 0.0118(3) 0.0118(3) 0.0201(4) 0.000 0.000 0.000 Cu1 0.0225(6) 0.0225(6) 0.0174(6) 0.000 0.000 0.000 Cu2 0.052(7) 0.036(3) 0.013(2) 0.000 0.000 0.000 Cu2' 0.064(5) 0.060(3) 0.021(2) 0.000 -0.017(3) 0.000 Mn1 0.0080(3) 0.0080(3) 0.0225(6) 0.000 0.000 0.000 S1 0.0134(6) 0.0134(6) 0.0151(8) 0.000 0.000 0.000 S2 0.0163(6) 0.0163(6) 0.0158(8) 0.000 0.000 0.000 S3 0.0139(12) 0.0139(12) 0.045(2) 0.000 0.000 0.000 O1 0.015(2) 0.0107(18) 0.0177(17) 0.000 0.000 0.000 _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 O1 2.612(2) 5_656 ? Sr1 O1 2.612(2) 17_666 ? Sr1 O1 2.612(2) 5_556 ? Sr1 O1 2.612(2) 17_656 ? Sr1 S1 3.1135(9) . ? Sr1 S1 3.1135(9) 1_665 ? Sr1 S1 3.1135(9) 1_565 ? Sr1 S1 3.1135(9) 1_655 ? Sr1 Mn1 3.3178(8) 17_666 ? Sr1 Mn1 3.3178(8) 17_556 ? Sr1 Mn1 3.3178(8) 17_566 ? Sr1 Mn1 3.3178(8) 17_656 ? Sr2 O1 2.675(2) . ? Sr2 O1 2.675(2) 21_665 ? Sr2 O1 2.675(2) 1_565 ? Sr2 O1 2.675(2) 21_565 ? Sr2 S2 3.0374(8) 17_556 ? Sr2 S2 3.0374(8) 17_666 ? Sr2 S2 3.0374(8) 17_566 ? Sr2 S2 3.0374(8) 17_656 ? Sr2 Cu2 3.233(7) 9_545 ? Sr2 Cu2 3.233(7) 29 ? Sr2 Cu2 3.233(7) 9 ? Sr2 Cu2 3.233(7) 29_655 ? Cu1 S1 2.4387(11) 25_545 ? Cu1 S1 2.4387(11) 25 ? Cu1 S1 2.4387(11) . ? Cu1 S1 2.4387(11) 1_655 ? Cu1 Cu1 2.8395 25_655 ? Cu1 Cu1 2.8395 25_545 ? Cu1 Cu1 2.8395 25 ? Cu1 Cu1 2.8395 25_645 ? Cu1 Sr1 3.3337(6) 25 ? Cu1 Sr1 3.3337(6) 25_655 ? Cu1 Sr1 3.3337(6) 1_545 ? Cu2 Cu2' 0.712(11) 18 ? Cu2 Cu2' 0.712(11) . ? Cu2 S3 2.429(5) 9_444 ? Cu2 S3 2.429(5) 9_454 ? Cu2 Cu2' 2.456(7) 7 ? Cu2 Cu2' 2.456(7) 21_665 ? Cu2 Cu2' 2.456(7) 21_565 ? Cu2 Cu2' 2.456(7) 7_655 ? Cu2 S2 2.480(5) 25 ? Cu2 S2 2.480(5) 25_455 ? Cu2 Cu2' 2.486(12) 17_565 ? Cu2 Cu2' 2.486(12) 2_565 ? Cu2' Cu2' 1.26(2) 18 ? Cu2' Cu2' 1.946(17) 21_665 ? Cu2' Cu2' 1.946(17) 7_655 ? Cu2' Cu2' 2.076(16) 2_565 ? Cu2' S2 2.253(5) 25 ? Cu2' S3 2.347(2) 9_444 ? Cu2' S3 2.347(2) 9_454 ? Cu2' Cu2' 2.430(8) 17_565 ? Cu2' Cu2 2.456(7) 21_665 ? Cu2' Cu2 2.456(7) 21_655 ? Cu2' Cu2 2.486(12) 17_565 ? Mn1 O1 2.00838(12) . ? Mn1 O1 2.00838(12) 21_565 ? Mn1 O1 2.00838(11) 21 ? Mn1 O1 2.00838(11) 1_455 ? Mn1 S2 2.800(2) 17_556 ? Mn1 Sr1 3.3178(8) 17_666 ? Mn1 Sr1 3.3178(8) 17_556 ? Mn1 Sr1 3.3178(8) 17_656 ? Mn1 Sr1 3.3178(8) 17_566 ? Mn1 Sr2 3.3205(7) 1_445 ? Mn1 Sr2 3.3205(7) 1_455 ? Mn1 Sr2 3.3205(7) 1_545 ? S1 Cu1 2.4387(11) 25_545 ? S1 Cu1 2.4387(11) 1_455 ? S1 Cu1 2.4387(11) 25 ? S1 Sr1 3.1135(9) 1_445 ? S1 Sr1 3.1135(9) 1_545 ? S1 Sr1 3.1135(9) 1_455 ? S2 Cu2' 2.253(5) 31_455 ? S2 Cu2' 2.253(5) 25 ? S2 Cu2' 2.253(5) 13_445 ? S2 Cu2' 2.253(5) 10_455 ? S2 Cu2 2.480(5) 13_455 ? S2 Cu2 2.480(5) 25 ? S2 Cu2 2.480(5) 25_455 ? S2 Cu2 2.480(5) 13_445 ? S2 Mn1 2.800(2) 17_556 ? S2 Sr2 3.0374(8) 17_556 ? S2 Sr2 3.0374(8) 17_666 ? S2 Sr2 3.0374(8) 17_656 ? S3 Cu2' 2.347(2) 31_455 ? S3 Cu2' 2.347(2) 25 ? S3 Cu2' 2.347(2) 13_455 ? S3 Cu2' 2.347(2) 10 ? S3 Cu2' 2.347(2) 13 ? S3 Cu2' 2.347(2) 10_565 ? S3 Cu2' 2.347(2) 31 ? S3 Cu2' 2.347(2) 25_565 ? S3 Cu2' 2.347(2) 15_655 ? S3 Cu2' 2.347(2) 9 ? S3 Cu2' 2.347(2) 29_655 ? S3 Cu2' 2.347(2) 26 ? O1 Mn1 2.00838(11) 1_655 ? O1 Sr1 2.612(2) 17_666 ? O1 Sr1 2.612(2) 17_656 ? O1 Sr2 2.675(2) 1_545 ? 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 Sr1 O1 65.86(7) 5_656 17_666 ? O1 Sr1 O1 100.49(12) 5_656 5_556 ? O1 Sr1 O1 65.86(7) 17_666 5_556 ? O1 Sr1 O1 65.86(7) 5_656 17_656 ? O1 Sr1 O1 100.49(12) 17_666 17_656 ? O1 Sr1 O1 65.86(7) 5_556 17_656 ? O1 Sr1 S1 139.30(2) 5_656 . ? O1 Sr1 S1 139.30(2) 17_666 . ? O1 Sr1 S1 76.50(5) 5_556 . ? O1 Sr1 S1 76.50(5) 17_656 . ? O1 Sr1 S1 76.50(5) 5_656 1_665 ? O1 Sr1 S1 76.50(5) 17_666 1_665 ? O1 Sr1 S1 139.30(2) 5_556 1_665 ? O1 Sr1 S1 139.30(2) 17_656 1_665 ? S1 Sr1 S1 131.57(7) . 1_665 ? O1 Sr1 S1 139.30(2) 5_656 1_565 ? O1 Sr1 S1 76.50(5) 17_666 1_565 ? O1 Sr1 S1 76.50(5) 5_556 1_565 ? O1 Sr1 S1 139.30(2) 17_656 1_565 ? S1 Sr1 S1 80.31(3) . 1_565 ? S1 Sr1 S1 80.31(3) 1_665 1_565 ? O1 Sr1 S1 76.50(5) 5_656 1_655 ? O1 Sr1 S1 139.30(2) 17_666 1_655 ? O1 Sr1 S1 139.30(2) 5_556 1_655 ? O1 Sr1 S1 76.50(5) 17_656 1_655 ? S1 Sr1 S1 80.31(3) . 1_655 ? S1 Sr1 S1 80.31(3) 1_665 1_655 ? S1 Sr1 S1 131.57(7) 1_565 1_655 ? O1 Sr1 Mn1 37.248(10) 5_656 17_666 ? O1 Sr1 Mn1 37.248(10) 17_666 17_666 ? O1 Sr1 Mn1 97.73(5) 5_556 17_666 ? O1 Sr1 Mn1 97.73(5) 17_656 17_666 ? S1 Sr1 Mn1 173.07(5) . 17_666 ? S1 Sr1 Mn1 55.36(4) 1_665 17_666 ? S1 Sr1 Mn1 102.249(18) 1_565 17_666 ? S1 Sr1 Mn1 102.249(18) 1_655 17_666 ? O1 Sr1 Mn1 97.73(5) 5_656 17_556 ? O1 Sr1 Mn1 97.73(5) 17_666 17_556 ? O1 Sr1 Mn1 37.248(10) 5_556 17_556 ? O1 Sr1 Mn1 37.248(10) 17_656 17_556 ? S1 Sr1 Mn1 55.36(4) . 17_556 ? S1 Sr1 Mn1 173.07(5) 1_665 17_556 ? S1 Sr1 Mn1 102.249(18) 1_565 17_556 ? S1 Sr1 Mn1 102.249(17) 1_655 17_556 ? Mn1 Sr1 Mn1 117.71(4) 17_666 17_556 ? O1 Sr1 Mn1 97.73(5) 5_656 17_566 ? O1 Sr1 Mn1 37.248(10) 17_666 17_566 ? O1 Sr1 Mn1 37.248(10) 5_556 17_566 ? O1 Sr1 Mn1 97.73(5) 17_656 17_566 ? S1 Sr1 Mn1 102.249(17) . 17_566 ? S1 Sr1 Mn1 102.249(18) 1_665 17_566 ? S1 Sr1 Mn1 55.36(4) 1_565 17_566 ? S1 Sr1 Mn1 173.07(5) 1_655 17_566 ? Mn1 Sr1 Mn1 74.48(2) 17_666 17_566 ? Mn1 Sr1 Mn1 74.48(2) 17_556 17_566 ? O1 Sr1 Mn1 37.248(10) 5_656 17_656 ? O1 Sr1 Mn1 97.73(5) 17_666 17_656 ? O1 Sr1 Mn1 97.73(5) 5_556 17_656 ? O1 Sr1 Mn1 37.248(10) 17_656 17_656 ? S1 Sr1 Mn1 102.249(17) . 17_656 ? S1 Sr1 Mn1 102.249(18) 1_665 17_656 ? S1 Sr1 Mn1 173.07(5) 1_565 17_656 ? S1 Sr1 Mn1 55.36(4) 1_655 17_656 ? Mn1 Sr1 Mn1 74.48(2) 17_666 17_656 ? Mn1 Sr1 Mn1 74.48(2) 17_556 17_656 ? Mn1 Sr1 Mn1 117.71(4) 17_566 17_656 ? O1 Sr2 O1 64.12(7) . 21_665 ? O1 Sr2 O1 97.29(12) . 1_565 ? O1 Sr2 O1 64.12(7) 21_665 1_565 ? O1 Sr2 O1 64.12(7) . 21_565 ? O1 Sr2 O1 97.29(12) 21_665 21_565 ? O1 Sr2 O1 64.12(7) 1_565 21_565 ? O1 Sr2 S2 74.83(5) . 17_556 ? O1 Sr2 S2 136.95(3) 21_665 17_556 ? O1 Sr2 S2 136.95(3) 1_565 17_556 ? O1 Sr2 S2 74.83(5) 21_565 17_556 ? O1 Sr2 S2 136.95(3) . 17_666 ? O1 Sr2 S2 74.83(5) 21_665 17_666 ? O1 Sr2 S2 74.83(5) 1_565 17_666 ? O1 Sr2 S2 136.95(3) 21_565 17_666 ? S2 Sr2 S2 138.41(8) 17_556 17_666 ? O1 Sr2 S2 136.95(3) . 17_566 ? O1 Sr2 S2 136.95(3) 21_665 17_566 ? O1 Sr2 S2 74.83(5) 1_565 17_566 ? O1 Sr2 S2 74.83(5) 21_565 17_566 ? S2 Sr2 S2 82.76(3) 17_556 17_566 ? S2 Sr2 S2 82.76(3) 17_666 17_566 ? O1 Sr2 S2 74.83(5) . 17_656 ? O1 Sr2 S2 74.83(5) 21_665 17_656 ? O1 Sr2 S2 136.95(3) 1_565 17_656 ? O1 Sr2 S2 136.95(3) 21_565 17_656 ? S2 Sr2 S2 82.76(3) 17_556 17_656 ? S2 Sr2 S2 82.76(3) 17_666 17_656 ? S2 Sr2 S2 138.41(8) 17_566 17_656 ? O1 Sr2 Cu2 92.96(11) . 9_545 ? O1 Sr2 Cu2 121.19(6) 21_665 9_545 ? O1 Sr2 Cu2 169.75(12) 1_565 9_545 ? O1 Sr2 Cu2 121.19(6) 21_565 9_545 ? S2 Sr2 Cu2 46.46(5) 17_556 9_545 ? S2 Sr2 Cu2 97.60(8) 17_666 9_545 ? S2 Sr2 Cu2 97.60(8) 17_566 9_545 ? S2 Sr2 Cu2 46.46(5) 17_656 9_545 ? O1 Sr2 Cu2 121.19(6) . 29 ? O1 Sr2 Cu2 169.75(12) 21_665 29 ? O1 Sr2 Cu2 121.19(6) 1_565 29 ? O1 Sr2 Cu2 92.96(11) 21_565 29 ? S2 Sr2 Cu2 46.46(5) 17_556 29 ? S2 Sr2 Cu2 97.60(8) 17_666 29 ? S2 Sr2 Cu2 46.46(5) 17_566 29 ? S2 Sr2 Cu2 97.60(8) 17_656 29 ? Cu2 Sr2 Cu2 52.10(12) 9_545 29 ? O1 Sr2 Cu2 169.75(12) . 9 ? O1 Sr2 Cu2 121.19(6) 21_665 9 ? O1 Sr2 Cu2 92.96(11) 1_565 9 ? O1 Sr2 Cu2 121.19(6) 21_565 9 ? S2 Sr2 Cu2 97.60(8) 17_556 9 ? S2 Sr2 Cu2 46.46(5) 17_666 9 ? S2 Sr2 Cu2 46.46(5) 17_566 9 ? S2 Sr2 Cu2 97.60(8) 17_656 9 ? Cu2 Sr2 Cu2 76.8(2) 9_545 9 ? Cu2 Sr2 Cu2 52.10(12) 29 9 ? O1 Sr2 Cu2 121.19(6) . 29_655 ? O1 Sr2 Cu2 92.96(11) 21_665 29_655 ? O1 Sr2 Cu2 121.19(6) 1_565 29_655 ? O1 Sr2 Cu2 169.75(12) 21_565 29_655 ? S2 Sr2 Cu2 97.60(8) 17_556 29_655 ? S2 Sr2 Cu2 46.46(5) 17_666 29_655 ? S2 Sr2 Cu2 97.60(8) 17_566 29_655 ? S2 Sr2 Cu2 46.46(5) 17_656 29_655 ? Cu2 Sr2 Cu2 52.10(12) 9_545 29_655 ? Cu2 Sr2 Cu2 76.8(2) 29 29_655 ? Cu2 Sr2 Cu2 52.10(12) 9 29_655 ? S1 Cu1 S1 110.84(8) 25_545 25 ? S1 Cu1 S1 108.79(4) 25_545 . ? S1 Cu1 S1 108.79(4) 25 . ? S1 Cu1 S1 108.79(4) 25_545 1_655 ? S1 Cu1 S1 108.79(4) 25 1_655 ? S1 Cu1 S1 110.84(8) . 1_655 ? S1 Cu1 Cu1 125.604(19) 25_545 25_655 ? S1 Cu1 Cu1 54.396(19) 25 25_655 ? S1 Cu1 Cu1 125.604(19) . 25_655 ? S1 Cu1 Cu1 54.396(19) 1_655 25_655 ? S1 Cu1 Cu1 54.396(19) 25_545 25_545 ? S1 Cu1 Cu1 125.604(19) 25 25_545 ? S1 Cu1 Cu1 54.396(19) . 25_545 ? S1 Cu1 Cu1 125.604(19) 1_655 25_545 ? Cu1 Cu1 Cu1 180.0 25_655 25_545 ? S1 Cu1 Cu1 125.604(19) 25_545 25 ? S1 Cu1 Cu1 54.396(19) 25 25 ? S1 Cu1 Cu1 54.396(19) . 25 ? S1 Cu1 Cu1 125.604(19) 1_655 25 ? Cu1 Cu1 Cu1 90.0 25_655 25 ? Cu1 Cu1 Cu1 90.0 25_545 25 ? S1 Cu1 Cu1 54.396(19) 25_545 25_645 ? S1 Cu1 Cu1 125.604(19) 25 25_645 ? S1 Cu1 Cu1 125.604(19) . 25_645 ? S1 Cu1 Cu1 54.396(19) 1_655 25_645 ? Cu1 Cu1 Cu1 90.0 25_655 25_645 ? Cu1 Cu1 Cu1 90.0 25_545 25_645 ? Cu1 Cu1 Cu1 180.0 25 25_645 ? S1 Cu1 Sr1 63.06(3) 25_545 25 ? S1 Cu1 Sr1 63.06(3) 25 25 ? S1 Cu1 Sr1 87.55(4) . 25 ? S1 Cu1 Sr1 161.61(4) 1_655 25 ? Cu1 Cu1 Sr1 115.206(5) 25_655 25 ? Cu1 Cu1 Sr1 64.794(5) 25_545 25 ? Cu1 Cu1 Sr1 64.794(5) 25 25 ? Cu1 Cu1 Sr1 115.206(5) 25_645 25 ? S1 Cu1 Sr1 63.06(3) 25_545 25_655 ? S1 Cu1 Sr1 63.06(3) 25 25_655 ? S1 Cu1 Sr1 161.61(4) . 25_655 ? S1 Cu1 Sr1 87.55(4) 1_655 25_655 ? Cu1 Cu1 Sr1 64.794(5) 25_655 25_655 ? Cu1 Cu1 Sr1 115.206(5) 25_545 25_655 ? Cu1 Cu1 Sr1 115.206(5) 25 25_655 ? Cu1 Cu1 Sr1 64.794(5) 25_645 25_655 ? Sr1 Cu1 Sr1 74.067(16) 25 25_655 ? S1 Cu1 Sr1 161.61(4) 25_545 . ? S1 Cu1 Sr1 87.55(4) 25 . ? S1 Cu1 Sr1 63.06(3) . . ? S1 Cu1 Sr1 63.06(3) 1_655 . ? Cu1 Cu1 Sr1 64.794(5) 25_655 . ? Cu1 Cu1 Sr1 115.206(5) 25_545 . ? Cu1 Cu1 Sr1 64.794(5) 25 . ? Cu1 Cu1 Sr1 115.206(5) 25_645 . ? Sr1 Cu1 Sr1 129.587(10) 25 . ? Sr1 Cu1 Sr1 129.587(10) 25_655 . ? S1 Cu1 Sr1 87.55(4) 25_545 1_545 ? S1 Cu1 Sr1 161.61(4) 25 1_545 ? S1 Cu1 Sr1 63.06(3) . 1_545 ? S1 Cu1 Sr1 63.06(3) 1_655 1_545 ? Cu1 Cu1 Sr1 115.206(5) 25_655 1_545 ? Cu1 Cu1 Sr1 64.794(5) 25_545 1_545 ? Cu1 Cu1 Sr1 115.206(5) 25 1_545 ? Cu1 Cu1 Sr1 64.794(5) 25_645 1_545 ? Sr1 Cu1 Sr1 129.587(10) 25 1_545 ? Sr1 Cu1 Sr1 129.587(10) 25_655 1_545 ? Sr1 Cu1 Sr1 74.067(16) . 1_545 ? Cu2' Cu2 Cu2' 125.0(15) 18 . ? Cu2' Cu2 S3 74.9(4) 18 9_444 ? Cu2' Cu2 S3 74.9(4) . 9_444 ? Cu2' Cu2 S3 74.9(4) 18 9_454 ? Cu2' Cu2 S3 74.9(4) . 9_454 ? S3 Cu2 S3 111.5(3) 9_444 9_454 ? Cu2' Cu2 Cu2' 38.1(4) 18 7 ? Cu2' Cu2 Cu2' 131.6(7) . 7 ? S3 Cu2 Cu2' 57.42(18) 9_444 7 ? S3 Cu2 Cu2' 112.82(18) 9_454 7 ? Cu2' Cu2 Cu2' 131.6(7) 18 21_665 ? Cu2' Cu2 Cu2' 38.1(4) . 21_665 ? S3 Cu2 Cu2' 112.82(18) 9_444 21_665 ? S3 Cu2 Cu2' 57.42(18) 9_454 21_665 ? Cu2' Cu2 Cu2' 164.6(3) 7 21_665 ? Cu2' Cu2 Cu2' 38.1(4) 18 21_565 ? Cu2' Cu2 Cu2' 131.6(7) . 21_565 ? S3 Cu2 Cu2' 112.82(18) 9_444 21_565 ? S3 Cu2 Cu2' 57.42(18) 9_454 21_565 ? Cu2' Cu2 Cu2' 68.1(5) 7 21_565 ? Cu2' Cu2 Cu2' 109.7(5) 21_665 21_565 ? Cu2' Cu2 Cu2' 131.6(7) 18 7_655 ? Cu2' Cu2 Cu2' 38.1(4) . 7_655 ? S3 Cu2 Cu2' 57.42(18) 9_444 7_655 ? S3 Cu2 Cu2' 112.82(18) 9_454 7_655 ? Cu2' Cu2 Cu2' 109.7(5) 7 7_655 ? Cu2' Cu2 Cu2' 68.1(5) 21_665 7_655 ? Cu2' Cu2 Cu2' 164.6(3) 21_565 7_655 ? Cu2' Cu2 S2 171.6(9) 18 25 ? Cu2' Cu2 S2 63.4(6) . 25 ? S3 Cu2 S2 109.28(2) 9_444 25 ? S3 Cu2 S2 109.28(2) 9_454 25 ? Cu2' Cu2 S2 137.77(18) 7 25 ? Cu2' Cu2 S2 54.31(11) 21_665 25 ? Cu2' Cu2 S2 137.77(18) 21_565 25 ? Cu2' Cu2 S2 54.31(11) 7_655 25 ? Cu2' Cu2 S2 63.4(6) 18 25_455 ? Cu2' Cu2 S2 171.6(9) . 25_455 ? S3 Cu2 S2 109.28(2) 9_444 25_455 ? S3 Cu2 S2 109.28(2) 9_454 25_455 ? Cu2' Cu2 S2 54.31(11) 7 25_455 ? Cu2' Cu2 S2 137.77(18) 21_665 25_455 ? Cu2' Cu2 S2 54.31(11) 21_565 25_455 ? Cu2' Cu2 S2 137.77(18) 7_655 25_455 ? S2 Cu2 S2 108.1(3) 25 25_455 ? Cu2' Cu2 Cu2' 47.8(5) 18 17_565 ? Cu2' Cu2 Cu2' 77.2(10) . 17_565 ? S3 Cu2 Cu2' 57.0(2) 9_444 17_565 ? S3 Cu2 Cu2' 57.0(2) 9_454 17_565 ? Cu2' Cu2 Cu2' 70.3(4) 7 17_565 ? Cu2' Cu2 Cu2' 94.5(4) 21_665 17_565 ? Cu2' Cu2 Cu2' 70.3(4) 21_565 17_565 ? Cu2' Cu2 Cu2' 94.5(4) 7_655 17_565 ? S2 Cu2 Cu2' 140.7(5) 25 17_565 ? S2 Cu2 Cu2' 111.2(2) 25_455 17_565 ? Cu2' Cu2 Cu2' 77.2(10) 18 2_565 ? Cu2' Cu2 Cu2' 47.8(5) . 2_565 ? S3 Cu2 Cu2' 57.0(2) 9_444 2_565 ? S3 Cu2 Cu2' 57.0(2) 9_454 2_565 ? Cu2' Cu2 Cu2' 94.5(4) 7 2_565 ? Cu2' Cu2 Cu2' 70.3(4) 21_665 2_565 ? Cu2' Cu2 Cu2' 94.5(4) 21_565 2_565 ? Cu2' Cu2 Cu2' 70.3(4) 7_655 2_565 ? S2 Cu2 Cu2' 111.2(2) 25 2_565 ? S2 Cu2 Cu2' 140.7(5) 25_455 2_565 ? Cu2' Cu2 Cu2' 29.4(7) 17_565 2_565 ? Cu2 Cu2' Cu2' 27.5(7) . 18 ? Cu2 Cu2' Cu2' 128.8(3) . 21_665 ? Cu2' Cu2' Cu2' 135.000(7) 18 21_665 ? Cu2 Cu2' Cu2' 128.8(3) . 7_655 ? Cu2' Cu2' Cu2' 135.000(7) 18 7_655 ? Cu2' Cu2' Cu2' 90.000(1) 21_665 7_655 ? Cu2 Cu2' Cu2' 117.5(7) . 2_565 ? Cu2' Cu2' Cu2' 90.0 18 2_565 ? Cu2' Cu2' Cu2' 90.0 21_665 2_565 ? Cu2' Cu2' Cu2' 90.0 7_655 2_565 ? Cu2 Cu2' S2 100.2(6) . 25 ? Cu2' Cu2' S2 127.6(4) 18 25 ? Cu2' Cu2' S2 64.4(2) 21_665 25 ? Cu2' Cu2' S2 64.4(2) 7_655 25 ? Cu2' Cu2' S2 142.4(4) 2_565 25 ? Cu2 Cu2' S3 88.0(6) . 9_444 ? Cu2' Cu2' S3 74.4(3) 18 9_444 ? Cu2' Cu2' S3 142.7(3) 21_665 9_444 ? Cu2' Cu2' S3 65.5(2) 7_655 9_444 ? Cu2' Cu2' S3 63.8(2) 2_565 9_444 ? S2 Cu2' S3 120.97(11) 25 9_444 ? Cu2 Cu2' S3 88.0(6) . 9_454 ? Cu2' Cu2' S3 74.4(3) 18 9_454 ? Cu2' Cu2' S3 65.5(2) 21_665 9_454 ? Cu2' Cu2' S3 142.7(3) 7_655 9_454 ? Cu2' Cu2' S3 63.8(2) 2_565 9_454 ? S2 Cu2' S3 120.97(11) 25 9_454 ? S3 Cu2' S3 117.64(17) 9_444 9_454 ? Cu2 Cu2' Cu2' 86.2(13) . 17_565 ? Cu2' Cu2' Cu2' 58.7(7) 18 17_565 ? Cu2' Cu2' Cu2' 111.6(4) 21_665 17_565 ? Cu2' Cu2' Cu2' 111.6(4) 7_655 17_565 ? Cu2' Cu2' Cu2' 31.3(7) 2_565 17_565 ? S2 Cu2' Cu2' 173.7(10) 25 17_565 ? S3 Cu2' Cu2' 58.82(9) 9_444 17_565 ? S3 Cu2' Cu2' 58.82(9) 9_454 17_565 ? Cu2 Cu2' Cu2 115.8(3) . 21_665 ? Cu2' Cu2' Cu2 124.1(2) 18 21_665 ? Cu2' Cu2' Cu2 13.1(2) 21_665 21_665 ? Cu2' Cu2' Cu2 100.5(2) 7_655 21_665 ? Cu2' Cu2' Cu2 97.69(17) 2_565 21_665 ? S2 Cu2' Cu2 63.4(3) 25 21_665 ? S3 Cu2' Cu2 155.4(5) 9_444 21_665 ? S3 Cu2' Cu2 60.70(7) 9_454 21_665 ? Cu2' Cu2' Cu2 113.9(3) 17_565 21_665 ? Cu2 Cu2' Cu2 115.8(3) . 21_655 ? Cu2' Cu2' Cu2 124.1(2) 18 21_655 ? Cu2' Cu2' Cu2 100.5(2) 21_665 21_655 ? Cu2' Cu2' Cu2 13.1(2) 7_655 21_655 ? Cu2' Cu2' Cu2 97.69(17) 2_565 21_655 ? S2 Cu2' Cu2 63.4(3) 25 21_655 ? S3 Cu2' Cu2 60.70(7) 9_444 21_655 ? S3 Cu2' Cu2 155.4(5) 9_454 21_655 ? Cu2' Cu2' Cu2 113.9(3) 17_565 21_655 ? Cu2 Cu2' Cu2 109.7(5) 21_665 21_655 ? Cu2 Cu2' Cu2 102.8(10) . 17_565 ? Cu2' Cu2' Cu2 75.3(4) 18 17_565 ? Cu2' Cu2' Cu2 100.4(2) 21_665 17_565 ? Cu2' Cu2' Cu2 100.4(2) 7_655 17_565 ? Cu2' Cu2' Cu2 14.7(4) 2_565 17_565 ? S2 Cu2' Cu2 157.1(7) 25 17_565 ? S3 Cu2' Cu2 60.26(10) 9_444 17_565 ? S3 Cu2' Cu2 60.26(10) 9_454 17_565 ? Cu2' Cu2' Cu2 16.6(3) 17_565 17_565 ? Cu2 Cu2' Cu2 105.8(2) 21_665 17_565 ? Cu2 Cu2' Cu2 105.8(2) 21_655 17_565 ? O1 Mn1 O1 89.970(6) . 21_565 ? O1 Mn1 O1 89.970(5) . 21 ? O1 Mn1 O1 177.4(2) 21_565 21 ? O1 Mn1 O1 177.4(2) . 1_455 ? O1 Mn1 O1 89.970(5) 21_565 1_455 ? O1 Mn1 O1 89.970(6) 21 1_455 ? O1 Mn1 S2 91.31(11) . 17_556 ? O1 Mn1 S2 91.31(11) 21_565 17_556 ? O1 Mn1 S2 91.31(11) 21 17_556 ? O1 Mn1 S2 91.31(11) 1_455 17_556 ? O1 Mn1 Sr1 51.91(7) . 17_666 ? O1 Mn1 Sr1 51.91(7) 21_565 17_666 ? O1 Mn1 Sr1 126.38(8) 21 17_666 ? O1 Mn1 Sr1 126.38(8) 1_455 17_666 ? S2 Mn1 Sr1 121.15(2) 17_556 17_666 ? O1 Mn1 Sr1 126.38(8) . 17_556 ? O1 Mn1 Sr1 126.38(8) 21_565 17_556 ? O1 Mn1 Sr1 51.91(7) 21 17_556 ? O1 Mn1 Sr1 51.91(7) 1_455 17_556 ? S2 Mn1 Sr1 121.15(2) 17_556 17_556 ? Sr1 Mn1 Sr1 117.71(4) 17_666 17_556 ? O1 Mn1 Sr1 51.91(7) . 17_656 ? O1 Mn1 Sr1 126.38(8) 21_565 17_656 ? O1 Mn1 Sr1 51.91(7) 21 17_656 ? O1 Mn1 Sr1 126.38(8) 1_455 17_656 ? S2 Mn1 Sr1 121.15(2) 17_556 17_656 ? Sr1 Mn1 Sr1 74.48(2) 17_666 17_656 ? Sr1 Mn1 Sr1 74.48(2) 17_556 17_656 ? O1 Mn1 Sr1 126.38(8) . 17_566 ? O1 Mn1 Sr1 51.91(7) 21_565 17_566 ? O1 Mn1 Sr1 126.38(8) 21 17_566 ? O1 Mn1 Sr1 51.91(7) 1_455 17_566 ? S2 Mn1 Sr1 121.15(2) 17_556 17_566 ? Sr1 Mn1 Sr1 74.48(2) 17_666 17_566 ? Sr1 Mn1 Sr1 74.48(2) 17_556 17_566 ? Sr1 Mn1 Sr1 117.71(4) 17_656 17_566 ? O1 Mn1 Sr2 128.05(8) . 1_445 ? O1 Mn1 Sr2 128.05(8) 21_565 1_445 ? O1 Mn1 Sr2 53.65(7) 21 1_445 ? O1 Mn1 Sr2 53.65(7) 1_455 1_445 ? S2 Mn1 Sr2 58.78(2) 17_556 1_445 ? Sr1 Mn1 Sr2 179.92(4) 17_666 1_445 ? Sr1 Mn1 Sr2 62.371(17) 17_556 1_445 ? Sr1 Mn1 Sr2 105.553(8) 17_656 1_445 ? Sr1 Mn1 Sr2 105.553(8) 17_566 1_445 ? O1 Mn1 Sr2 128.05(8) . 1_455 ? O1 Mn1 Sr2 53.65(7) 21_565 1_455 ? O1 Mn1 Sr2 128.05(8) 21 1_455 ? O1 Mn1 Sr2 53.65(7) 1_455 1_455 ? S2 Mn1 Sr2 58.78(2) 17_556 1_455 ? Sr1 Mn1 Sr2 105.553(8) 17_666 1_455 ? Sr1 Mn1 Sr2 105.553(8) 17_556 1_455 ? Sr1 Mn1 Sr2 179.92(4) 17_656 1_455 ? Sr1 Mn1 Sr2 62.371(17) 17_566 1_455 ? Sr2 Mn1 Sr2 74.41(2) 1_445 1_455 ? O1 Mn1 Sr2 53.65(7) . 1_545 ? O1 Mn1 Sr2 128.05(8) 21_565 1_545 ? O1 Mn1 Sr2 53.65(7) 21 1_545 ? O1 Mn1 Sr2 128.05(8) 1_455 1_545 ? S2 Mn1 Sr2 58.78(2) 17_556 1_545 ? Sr1 Mn1 Sr2 105.553(8) 17_666 1_545 ? Sr1 Mn1 Sr2 105.553(8) 17_556 1_545 ? Sr1 Mn1 Sr2 62.371(17) 17_656 1_545 ? Sr1 Mn1 Sr2 179.92(4) 17_566 1_545 ? Sr2 Mn1 Sr2 74.41(2) 1_445 1_545 ? Sr2 Mn1 Sr2 117.55(4) 1_455 1_545 ? Cu1 S1 Cu1 71.21(4) 25_545 1_455 ? Cu1 S1 Cu1 110.84(8) 25_545 25 ? Cu1 S1 Cu1 71.21(4) 1_455 25 ? Cu1 S1 Cu1 71.21(4) 25_545 . ? Cu1 S1 Cu1 110.84(8) 1_455 . ? Cu1 S1 Cu1 71.21(4) 25 . ? Cu1 S1 Sr1 139.797(17) 25_545 . ? Cu1 S1 Sr1 139.797(17) 1_455 . ? Cu1 S1 Sr1 72.654(10) 25 . ? Cu1 S1 Sr1 72.654(10) . . ? Cu1 S1 Sr1 72.654(10) 25_545 1_445 ? Cu1 S1 Sr1 72.654(10) 1_455 1_445 ? Cu1 S1 Sr1 139.797(17) 25 1_445 ? Cu1 S1 Sr1 139.797(17) . 1_445 ? Sr1 S1 Sr1 131.57(7) . 1_445 ? Cu1 S1 Sr1 72.654(10) 25_545 1_545 ? Cu1 S1 Sr1 139.797(17) 1_455 1_545 ? Cu1 S1 Sr1 139.797(17) 25 1_545 ? Cu1 S1 Sr1 72.654(10) . 1_545 ? Sr1 S1 Sr1 80.31(3) . 1_545 ? Sr1 S1 Sr1 80.31(3) 1_445 1_545 ? Cu1 S1 Sr1 139.797(17) 25_545 1_455 ? Cu1 S1 Sr1 72.654(10) 1_455 1_455 ? Cu1 S1 Sr1 72.654(10) 25 1_455 ? Cu1 S1 Sr1 139.797(17) . 1_455 ? Sr1 S1 Sr1 80.31(3) . 1_455 ? Sr1 S1 Sr1 80.31(3) 1_445 1_455 ? Sr1 S1 Sr1 131.57(7) 1_545 1_455 ? Cu2' S2 Cu2' 51.2(4) 31_455 25 ? Cu2' S2 Cu2' 75.3(7) 31_455 13_445 ? Cu2' S2 Cu2' 51.2(4) 25 13_445 ? Cu2' S2 Cu2' 51.2(4) 31_455 10_455 ? Cu2' S2 Cu2' 75.3(7) 25 10_455 ? Cu2' S2 Cu2' 51.2(4) 13_445 10_455 ? Cu2' S2 Cu2 16.4(2) 31_455 13_455 ? Cu2' S2 Cu2 62.3(3) 25 13_455 ? Cu2' S2 Cu2 91.7(5) 13_445 13_455 ? Cu2' S2 Cu2 62.3(3) 10_455 13_455 ? Cu2' S2 Cu2 62.3(3) 31_455 25 ? Cu2' S2 Cu2 16.4(2) 25 25 ? Cu2' S2 Cu2 62.3(3) 13_445 25 ? Cu2' S2 Cu2 91.7(5) 10_455 25 ? Cu2 S2 Cu2 69.86(17) 13_455 25 ? Cu2' S2 Cu2 62.3(3) 31_455 25_455 ? Cu2' S2 Cu2 91.7(5) 25 25_455 ? Cu2' S2 Cu2 62.3(3) 13_445 25_455 ? Cu2' S2 Cu2 16.4(2) 10_455 25_455 ? Cu2 S2 Cu2 69.86(17) 13_455 25_455 ? Cu2 S2 Cu2 108.1(3) 25 25_455 ? Cu2' S2 Cu2 91.7(5) 31_455 13_445 ? Cu2' S2 Cu2 62.3(3) 25 13_445 ? Cu2' S2 Cu2 16.4(2) 13_445 13_445 ? Cu2' S2 Cu2 62.3(3) 10_455 13_445 ? Cu2 S2 Cu2 108.1(3) 13_455 13_445 ? Cu2 S2 Cu2 69.86(17) 25 13_445 ? Cu2 S2 Cu2 69.86(17) 25_455 13_445 ? Cu2' S2 Mn1 142.4(4) 31_455 17_556 ? Cu2' S2 Mn1 142.4(4) 25 17_556 ? Cu2' S2 Mn1 142.4(4) 13_445 17_556 ? Cu2' S2 Mn1 142.4(4) 10_455 17_556 ? Cu2 S2 Mn1 125.93(17) 13_455 17_556 ? Cu2 S2 Mn1 125.93(17) 25 17_556 ? Cu2 S2 Mn1 125.93(17) 25_455 17_556 ? Cu2 S2 Mn1 125.93(17) 13_445 17_556 ? Cu2' S2 Sr2 133.23(16) 31_455 17_556 ? Cu2' S2 Sr2 133.23(16) 25 17_556 ? Cu2' S2 Sr2 83.0(3) 13_445 17_556 ? Cu2' S2 Sr2 83.0(3) 10_455 17_556 ? Cu2 S2 Sr2 138.04(4) 13_455 17_556 ? Cu2 S2 Sr2 138.04(4) 25 17_556 ? Cu2 S2 Sr2 70.92(12) 25_455 17_556 ? Cu2 S2 Sr2 70.92(12) 13_445 17_556 ? Mn1 S2 Sr2 69.20(4) 17_556 17_556 ? Cu2' S2 Sr2 83.0(3) 31_455 17_666 ? Cu2' S2 Sr2 83.0(3) 25 17_666 ? Cu2' S2 Sr2 133.23(16) 13_445 17_666 ? Cu2' S2 Sr2 133.23(16) 10_455 17_666 ? Cu2 S2 Sr2 70.92(12) 13_455 17_666 ? Cu2 S2 Sr2 70.92(12) 25 17_666 ? Cu2 S2 Sr2 138.04(4) 25_455 17_666 ? Cu2 S2 Sr2 138.04(4) 13_445 17_666 ? Mn1 S2 Sr2 69.20(4) 17_556 17_666 ? Sr2 S2 Sr2 138.41(8) 17_556 17_666 ? Cu2' S2 Sr2 133.23(16) 31_455 17_656 ? Cu2' S2 Sr2 83.0(3) 25 17_656 ? Cu2' S2 Sr2 83.0(3) 13_445 17_656 ? Cu2' S2 Sr2 133.23(16) 10_455 17_656 ? Cu2 S2 Sr2 138.04(4) 13_455 17_656 ? Cu2 S2 Sr2 70.92(12) 25 17_656 ? Cu2 S2 Sr2 138.04(4) 25_455 17_656 ? Cu2 S2 Sr2 70.92(12) 13_445 17_656 ? Mn1 S2 Sr2 69.20(4) 17_556 17_656 ? Sr2 S2 Sr2 82.76(3) 17_556 17_656 ? Sr2 S2 Sr2 82.76(3) 17_666 17_656 ? Cu2' S3 Cu2' 49.0(5) 31_455 25 ? Cu2' S3 Cu2' 31.2(6) 31_455 13_455 ? Cu2' S3 Cu2' 78.72(17) 25 13_455 ? Cu2' S3 Cu2' 78.72(17) 31_455 10 ? Cu2' S3 Cu2' 31.2(6) 25 10 ? Cu2' S3 Cu2' 105.4(7) 13_455 10 ? Cu2' S3 Cu2' 127.5(4) 31_455 13 ? Cu2' S3 Cu2' 105.4(7) 25 13 ? Cu2' S3 Cu2' 117.64(17) 13_455 13 ? Cu2' S3 Cu2' 78.72(17) 10 13 ? Cu2' S3 Cu2' 105.4(7) 31_455 10_565 ? Cu2' S3 Cu2' 127.5(4) 25 10_565 ? Cu2' S3 Cu2' 78.72(16) 13_455 10_565 ? Cu2' S3 Cu2' 117.64(17) 10 10_565 ? Cu2' S3 Cu2' 49.0(5) 13 10_565 ? Cu2' S3 Cu2' 117.64(17) 31_455 31 ? Cu2' S3 Cu2' 78.72(17) 25 31 ? Cu2' S3 Cu2' 127.5(4) 13_455 31 ? Cu2' S3 Cu2' 49.0(5) 10 31 ? Cu2' S3 Cu2' 31.2(6) 13 31 ? Cu2' S3 Cu2' 78.72(17) 10_565 31 ? Cu2' S3 Cu2' 78.72(17) 31_455 25_565 ? Cu2' S3 Cu2' 117.64(17) 25 25_565 ? Cu2' S3 Cu2' 49.0(5) 13_455 25_565 ? Cu2' S3 Cu2' 127.5(4) 10 25_565 ? Cu2' S3 Cu2' 78.72(17) 13 25_565 ? Cu2' S3 Cu2' 31.2(6) 10_565 25_565 ? Cu2' S3 Cu2' 105.4(7) 31 25_565 ? Cu2' S3 Cu2' 180.0(4) 31_455 15_655 ? Cu2' S3 Cu2' 131.0(5) 25 15_655 ? Cu2' S3 Cu2' 148.8(6) 13_455 15_655 ? Cu2' S3 Cu2' 101.28(17) 10 15_655 ? Cu2' S3 Cu2' 52.5(4) 13 15_655 ? Cu2' S3 Cu2' 74.6(7) 10_565 15_655 ? Cu2' S3 Cu2' 62.36(18) 31 15_655 ? Cu2' S3 Cu2' 101.28(17) 25_565 15_655 ? Cu2' S3 Cu2' 131.0(5) 31_455 9 ? Cu2' S3 Cu2' 180.0(4) 25 9 ? Cu2' S3 Cu2' 101.28(17) 13_455 9 ? Cu2' S3 Cu2' 148.8(6) 10 9 ? Cu2' S3 Cu2' 74.6(7) 13 9 ? Cu2' S3 Cu2' 52.5(4) 10_565 9 ? Cu2' S3 Cu2' 101.28(18) 31 9 ? Cu2' S3 Cu2' 62.36(18) 25_565 9 ? Cu2' S3 Cu2' 49.0(5) 15_655 9 ? Cu2' S3 Cu2' 148.8(6) 31_455 29_655 ? Cu2' S3 Cu2' 101.28(17) 25 29_655 ? Cu2' S3 Cu2' 180.0(3) 13_455 29_655 ? Cu2' S3 Cu2' 74.6(7) 10 29_655 ? Cu2' S3 Cu2' 62.36(17) 13 29_655 ? Cu2' S3 Cu2' 101.28(16) 10_565 29_655 ? Cu2' S3 Cu2' 52.5(4) 31 29_655 ? Cu2' S3 Cu2' 131.0(5) 25_565 29_655 ? Cu2' S3 Cu2' 31.2(6) 15_655 29_655 ? Cu2' S3 Cu2' 78.72(17) 9 29_655 ? Cu2' S3 Cu2' 101.28(17) 31_455 26 ? Cu2' S3 Cu2' 148.8(6) 25 26 ? Cu2' S3 Cu2' 74.6(7) 13_455 26 ? Cu2' S3 Cu2' 180.0(3) 10 26 ? Cu2' S3 Cu2' 101.28(16) 13 26 ? Cu2' S3 Cu2' 62.36(17) 10_565 26 ? Cu2' S3 Cu2' 131.0(5) 31 26 ? Cu2' S3 Cu2' 52.5(4) 25_565 26 ? Cu2' S3 Cu2' 78.72(18) 15_655 26 ? Cu2' S3 Cu2' 31.2(6) 9 26 ? Cu2' S3 Cu2' 105.4(7) 29_655 26 ? Mn1 O1 Mn1 177.4(2) . 1_655 ? Mn1 O1 Sr1 90.84(7) . 17_666 ? Mn1 O1 Sr1 90.84(7) 1_655 17_666 ? Mn1 O1 Sr1 90.84(7) . 17_656 ? Mn1 O1 Sr1 90.84(7) 1_655 17_656 ? Sr1 O1 Sr1 100.49(12) 17_666 17_656 ? Mn1 O1 Sr2 89.13(8) . 1_545 ? Mn1 O1 Sr2 89.13(8) 1_655 1_545 ? Sr1 O1 Sr2 178.40(12) 17_666 1_545 ? Sr1 O1 Sr2 81.107(19) 17_656 1_545 ? Mn1 O1 Sr2 89.13(8) . . ? Mn1 O1 Sr2 89.13(8) 1_655 . ? Sr1 O1 Sr2 81.107(19) 17_666 . ? Sr1 O1 Sr2 178.40(12) 17_656 . ? Sr2 O1 Sr2 97.29(12) 1_545 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 34.95 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.737 _refine_diff_density_min -1.108 _refine_diff_density_rms 0.291