# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Li, Yahong' _publ_contact_author_email liyahong@suda.edu.cn _publ_section_title ; Two novel heterometallic CuII-SrII coordination polymers based on 3,5-pyrazoledicarboxylic acid: synthesis, crystal structures and magnetic properties ; _publ_author_name 'Yahong Li' # Attachment '- 2.cif' data_t2 _database_code_depnum_ccdc_archive 'CCDC 752006' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H12 Cu2 N4 O13 Sr' _chemical_formula_sum 'C10 H12 Cu2 N4 O13 Sr' _chemical_formula_weight 610.96 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' Cu Cu 0.3201 1.2651 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1989(18) _cell_length_b 9.3074(19) _cell_length_c 11.665(2) _cell_angle_alpha 92.37(3) _cell_angle_beta 109.46(3) _cell_angle_gamma 112.98(3) _cell_volume 849.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296(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 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 600 _exptl_absorpt_coefficient_mu 5.691 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5483 _exptl_absorpt_correction_T_max 0.5999 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 12551 _diffrn_reflns_av_R_equivalents 0.0208 _diffrn_reflns_av_sigmaI/netI 0.0171 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2985 _reflns_number_gt 2789 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker FRAMBO' _computing_cell_refinement 'Bruker FRAMBO' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.2389P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2985 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0245 _refine_ls_R_factor_gt 0.0220 _refine_ls_wR_factor_ref 0.0600 _refine_ls_wR_factor_gt 0.0585 _refine_ls_goodness_of_fit_ref 1.144 _refine_ls_restrained_S_all 1.144 _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 0.77445(3) 0.50657(3) 0.06589(2) 0.01813(9) Uani 1 1 d . . . O1 O 0.6701(2) 0.4521(2) -0.17919(15) 0.0210(4) Uani 1 1 d . . . N1 N 0.5720(3) 0.3590(3) -0.41077(19) 0.0200(5) Uani 1 1 d . . . C1 C 0.6795(3) 0.3708(3) -0.5522(2) 0.0164(5) Uani 1 1 d . . . Cu2 Cu 0.43611(4) 0.32588(4) -0.31284(3) 0.01774(10) Uani 1 1 d . . . O2 O 0.9430(2) 0.5184(2) -0.14196(17) 0.0271(4) Uani 1 1 d . . . N2 N 0.5339(3) 0.3220(3) -0.53117(18) 0.0201(5) Uani 1 1 d . . . C2 C 0.8177(3) 0.4427(3) -0.4393(2) 0.0177(5) Uani 1 1 d . . . H2 H 0.9334 0.4876 -0.4254 0.021 Uiso 1 1 calc R . . Cu3 Cu 0.32350(4) 0.19800(4) -0.66878(3) 0.01781(9) Uani 1 1 d . . . O3 O 0.4841(2) 0.2600(2) -0.75642(16) 0.0243(4) Uani 1 1 d . . . N3 N 0.7753(3) 0.7675(3) 0.45496(18) 0.0183(5) Uani 1 1 d . . . C3 C 0.7425(3) 0.4317(3) -0.3524(2) 0.0178(5) Uani 1 1 d . . . O4 O 0.7589(2) 0.3795(2) -0.72862(16) 0.0249(4) Uani 1 1 d . . . N4 N 0.8140(3) 0.8117(3) 0.57445(18) 0.0179(4) Uani 1 1 d . . . C4 C 0.6450(3) 0.3360(3) -0.6878(2) 0.0179(5) Uani 1 1 d . . . O5 O 0.7247(2) 0.6739(2) 0.23237(15) 0.0207(4) Uani 1 1 d . . . C5 C 0.7953(3) 0.4728(3) -0.2150(2) 0.0175(5) Uani 1 1 d . . . O6 O 0.9973(2) 0.7393(2) 0.26956(16) 0.0229(4) Uani 1 1 d . . . C6 C 0.9826(3) 0.8597(3) 0.6348(2) 0.0167(5) Uani 1 1 d . . . O7 O 0.9147(2) 0.8907(2) 0.80732(15) 0.0226(4) Uani 1 1 d . . . C7 C 1.0559(3) 0.8454(3) 0.5507(2) 0.0168(5) Uani 1 1 d . . . H7 H 1.1698 0.8700 0.5663 0.020 Uiso 1 1 calc R . . O8 O 1.1898(2) 0.9681(2) 0.84004(16) 0.0267(4) Uani 1 1 d . . . C8 C 0.9179(3) 0.7856(3) 0.4377(2) 0.0161(5) Uani 1 1 d . . . O9 O 0.9596(3) 0.7859(2) 0.02869(17) 0.0313(5) Uani 1 1 d . . . H1WA H 0.9334 0.8133 -0.0412 0.047 Uiso 1 1 d R . . H1WB H 0.9932 0.8606 0.0892 0.047 Uiso 1 1 d R . . C9 C 1.0377(3) 0.9108(3) 0.7707(2) 0.0192(5) Uani 1 1 d . . . O10 O 0.7323(2) 0.2164(2) -0.01594(18) 0.0305(5) Uani 1 1 d . . . H2WA H 0.7379 0.1634 0.0417 0.046 Uiso 1 1 d R . . H2WB H 0.8256 0.2280 -0.0220 0.046 Uiso 1 1 d R . . C10 C 0.8839(3) 0.7322(3) 0.3061(2) 0.0170(5) Uani 1 1 d . . . O11 O 0.4433(3) 0.3300(2) 0.01743(17) 0.0318(5) Uani 1 1 d . . . H3WA H 0.3883 0.2496 -0.0419 0.048 Uiso 1 1 d R . . H3WB H 0.4449 0.2881 0.0809 0.048 Uiso 1 1 d R . . O12 O 0.4537(2) 0.1047(2) -0.24173(18) 0.0279(4) Uani 1 1 d . . . H4WA H 0.3648 0.0512 -0.2276 0.042 Uiso 1 1 d R . . H4WB H 0.5424 0.1305 -0.1763 0.042 Uiso 1 1 d R . . O13 O 0.3315(3) -0.0351(3) -0.6482(3) 0.0516(7) Uani 1 1 d . . . H5WA H 0.2367 -0.1162 -0.6674 0.077 Uiso 1 1 d R . . H5WB H 0.3972 -0.0613 -0.6720 0.077 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.01540(14) 0.02480(14) 0.01277(13) 0.00148(9) 0.00503(10) 0.00769(10) O1 0.0173(9) 0.0283(10) 0.0145(8) -0.0007(7) 0.0052(7) 0.0080(7) N1 0.0138(10) 0.0301(12) 0.0130(10) 0.0019(9) 0.0051(8) 0.0064(9) C1 0.0154(12) 0.0184(12) 0.0168(12) 0.0052(10) 0.0084(10) 0.0066(10) Cu2 0.01336(17) 0.02762(18) 0.01073(15) 0.00079(12) 0.00375(12) 0.00828(13) O2 0.0164(10) 0.0375(11) 0.0200(9) -0.0046(8) -0.0004(8) 0.0115(8) N2 0.0166(11) 0.0305(12) 0.0110(10) 0.0026(9) 0.0044(8) 0.0087(9) C2 0.0143(12) 0.0214(13) 0.0181(12) 0.0052(10) 0.0064(10) 0.0078(10) Cu3 0.01337(17) 0.02678(18) 0.01076(15) 0.00184(12) 0.00462(12) 0.00626(13) O3 0.0173(9) 0.0386(11) 0.0133(8) 0.0051(8) 0.0065(7) 0.0080(8) N3 0.0162(11) 0.0263(11) 0.0114(10) 0.0018(8) 0.0054(8) 0.0083(9) C3 0.0162(12) 0.0198(12) 0.0159(12) 0.0026(10) 0.0038(10) 0.0084(10) O4 0.0200(10) 0.0353(11) 0.0221(9) 0.0095(8) 0.0118(8) 0.0110(8) N4 0.0156(11) 0.0253(11) 0.0113(10) 0.0012(8) 0.0047(8) 0.0078(9) C4 0.0194(13) 0.0193(12) 0.0173(12) 0.0068(10) 0.0085(10) 0.0089(10) O5 0.0173(9) 0.0314(10) 0.0129(8) 0.0010(7) 0.0041(7) 0.0116(8) C5 0.0202(14) 0.0156(12) 0.0160(12) 0.0033(10) 0.0051(11) 0.0085(10) O6 0.0202(9) 0.0321(10) 0.0188(9) 0.0022(8) 0.0105(8) 0.0113(8) C6 0.0151(12) 0.0182(12) 0.0152(12) 0.0023(10) 0.0040(10) 0.0072(10) O7 0.0172(9) 0.0357(10) 0.0133(8) 0.0038(7) 0.0063(7) 0.0094(8) C7 0.0147(12) 0.0199(12) 0.0162(12) 0.0035(10) 0.0062(10) 0.0077(10) O8 0.0149(9) 0.0391(11) 0.0165(9) 0.0040(8) 0.0022(8) 0.0056(8) C8 0.0174(13) 0.0188(12) 0.0146(12) 0.0044(10) 0.0076(10) 0.0089(10) O9 0.0467(13) 0.0292(10) 0.0179(9) 0.0052(8) 0.0136(9) 0.0150(9) C9 0.0230(14) 0.0187(12) 0.0157(12) 0.0064(10) 0.0064(11) 0.0092(10) O10 0.0261(10) 0.0318(11) 0.0295(10) 0.0115(9) 0.0052(8) 0.0124(8) C10 0.0201(13) 0.0178(12) 0.0152(12) 0.0042(10) 0.0073(10) 0.0095(10) O11 0.0321(11) 0.0410(12) 0.0164(9) 0.0079(8) 0.0075(8) 0.0110(9) O12 0.0235(10) 0.0324(11) 0.0278(10) 0.0077(8) 0.0098(8) 0.0117(8) O13 0.0374(13) 0.0284(12) 0.098(2) 0.0109(13) 0.0366(14) 0.0141(10) _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 O2 2.559(2) 2_765 ? Sr1 O9 2.642(2) . ? Sr1 O1 2.6502(18) . ? Sr1 O10 2.660(2) . ? Sr1 O11 2.677(2) . ? Sr1 O5 2.7029(19) . ? Sr1 O6 2.720(2) . ? Sr1 O4 2.7379(19) 1_556 ? Sr1 O11 2.911(2) 2_665 ? Sr1 C10 3.043(3) . ? Sr1 O2 3.270(2) . ? Sr1 Sr1 4.7121(13) 2_665 ? O1 C5 1.300(3) . ? O1 Cu2 2.020(2) . ? N1 N2 1.324(3) . ? N1 C3 1.343(3) . ? N1 Cu2 1.908(2) . ? C1 N2 1.346(3) . ? C1 C2 1.395(4) . ? C1 C4 1.500(3) . ? Cu2 N3 1.923(2) 2_665 ? Cu2 O5 1.9992(18) 2_665 ? Cu2 O12 2.295(2) . ? O2 C5 1.225(3) . ? O2 Sr1 2.559(2) 2_765 ? N2 Cu3 1.920(2) . ? C2 C3 1.392(4) . ? C2 H2 0.9300 . ? Cu3 N4 1.915(2) 2_665 ? Cu3 O3 1.9874(18) . ? Cu3 O7 2.052(2) 2_665 ? Cu3 O13 2.220(2) . ? O3 C4 1.296(3) . ? N3 N4 1.322(3) . ? N3 C8 1.340(3) . ? N3 Cu2 1.923(2) 2_665 ? C3 C5 1.496(3) . ? O4 C4 1.227(3) . ? O4 Sr1 2.7379(19) 1_554 ? N4 C6 1.344(3) . ? N4 Cu3 1.915(2) 2_665 ? O5 C10 1.296(3) . ? O5 Cu2 1.9992(18) 2_665 ? O6 C10 1.234(3) . ? C6 C7 1.391(4) . ? C6 C9 1.487(3) . ? O7 C9 1.289(3) . ? O7 Cu3 2.052(2) 2_665 ? C7 C8 1.390(3) . ? C7 H7 0.9300 . ? O8 C9 1.234(3) . ? C8 C10 1.481(3) . ? O9 H1WA 0.8499 . ? O9 H1WB 0.8500 . ? O10 H2WA 0.8501 . ? O10 H2WB 0.8499 . ? O11 Sr1 2.911(2) 2_665 ? O11 H3WA 0.8500 . ? O11 H3WB 0.8499 . ? O12 H4WA 0.8500 . ? O12 H4WB 0.8500 . ? O13 H5WA 0.8500 . ? O13 H5WB 0.8501 . ? 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 O2 Sr1 O9 83.83(7) 2_765 . ? O2 Sr1 O1 104.83(6) 2_765 . ? O9 Sr1 O1 78.63(7) . . ? O2 Sr1 O10 68.37(7) 2_765 . ? O9 Sr1 O10 130.23(7) . . ? O1 Sr1 O10 70.37(7) . . ? O2 Sr1 O11 139.39(7) 2_765 . ? O9 Sr1 O11 136.38(7) . . ? O1 Sr1 O11 82.99(7) . . ? O10 Sr1 O11 77.61(7) . . ? O2 Sr1 O5 116.03(6) 2_765 . ? O9 Sr1 O5 85.92(6) . . ? O1 Sr1 O5 134.27(6) . . ? O10 Sr1 O5 143.05(6) . . ? O11 Sr1 O5 79.26(7) . . ? O2 Sr1 O6 71.56(6) 2_765 . ? O9 Sr1 O6 62.64(6) . . ? O1 Sr1 O6 141.25(6) . . ? O10 Sr1 O6 134.94(6) . . ? O11 Sr1 O6 125.68(6) . . ? O5 Sr1 O6 48.23(6) . . ? O2 Sr1 O4 79.71(6) 2_765 1_556 ? O9 Sr1 O4 134.70(6) . 1_556 ? O1 Sr1 O4 146.44(6) . 1_556 ? O10 Sr1 O4 81.18(6) . 1_556 ? O11 Sr1 O4 73.62(6) . 1_556 ? O5 Sr1 O4 64.79(6) . 1_556 ? O6 Sr1 O4 72.13(6) . 1_556 ? O2 Sr1 O11 155.49(6) 2_765 2_665 ? O9 Sr1 O11 71.96(7) . 2_665 ? O1 Sr1 O11 74.64(6) . 2_665 ? O10 Sr1 O11 131.16(7) . 2_665 ? O11 Sr1 O11 65.11(7) . 2_665 ? O5 Sr1 O11 59.64(6) . 2_665 ? O6 Sr1 O11 93.31(6) . 2_665 ? O4 Sr1 O11 114.68(6) 1_556 2_665 ? O2 Sr1 C10 91.47(7) 2_765 . ? O9 Sr1 C10 76.83(7) . . ? O1 Sr1 C10 148.76(6) . . ? O10 Sr1 C10 140.87(7) . . ? O11 Sr1 C10 101.94(8) . . ? O5 Sr1 C10 25.19(6) . . ? O6 Sr1 C10 23.88(6) . . ? O4 Sr1 C10 61.85(6) 1_556 . ? O11 Sr1 C10 79.57(7) 2_665 . ? O2 Sr1 O2 65.30(7) 2_765 . ? O9 Sr1 O2 60.94(6) . . ? O1 Sr1 O2 42.39(5) . . ? O10 Sr1 O2 69.96(6) . . ? O11 Sr1 O2 122.78(6) . . ? O5 Sr1 O2 146.81(5) . . ? O6 Sr1 O2 110.44(5) . . ? O4 Sr1 O2 140.68(5) 1_556 . ? O11 Sr1 O2 104.45(5) 2_665 . ? C10 Sr1 O2 132.75(6) . . ? O2 Sr1 Sr1 173.45(5) 2_765 2_665 ? O9 Sr1 Sr1 102.71(6) . 2_665 ? O1 Sr1 Sr1 76.53(5) . 2_665 ? O10 Sr1 Sr1 106.54(6) . 2_665 ? O11 Sr1 Sr1 34.08(5) . 2_665 ? O5 Sr1 Sr1 65.28(5) . 2_665 ? O6 Sr1 Sr1 111.54(5) . 2_665 ? O4 Sr1 Sr1 95.61(5) 1_556 2_665 ? O11 Sr1 Sr1 31.02(4) 2_665 2_665 ? C10 Sr1 Sr1 90.33(6) . 2_665 ? O2 Sr1 Sr1 117.51(4) . 2_665 ? C5 O1 Cu2 114.13(15) . . ? C5 O1 Sr1 111.58(14) . . ? Cu2 O1 Sr1 131.28(8) . . ? N2 N1 C3 108.7(2) . . ? N2 N1 Cu2 133.07(17) . . ? C3 N1 Cu2 118.17(17) . . ? N2 C1 C2 108.9(2) . . ? N2 C1 C4 111.7(2) . . ? C2 C1 C4 139.4(2) . . ? N1 Cu2 N3 93.38(9) . 2_665 ? N1 Cu2 O5 166.46(9) . 2_665 ? N3 Cu2 O5 80.36(8) 2_665 2_665 ? N1 Cu2 O1 80.37(8) . . ? N3 Cu2 O1 170.65(8) 2_665 . ? O5 Cu2 O1 104.22(7) 2_665 . ? N1 Cu2 O12 100.36(9) . . ? N3 Cu2 O12 101.68(9) 2_665 . ? O5 Cu2 O12 92.69(8) 2_665 . ? O1 Cu2 O12 86.37(8) . . ? C5 O2 Sr1 150.75(17) . 2_765 ? C5 O2 Sr1 83.25(15) . . ? Sr1 O2 Sr1 114.70(7) 2_765 . ? N1 N2 C1 109.1(2) . . ? N1 N2 Cu3 132.83(17) . . ? C1 N2 Cu3 117.65(17) . . ? C3 C2 C1 104.0(2) . . ? C3 C2 H2 128.0 . . ? C1 C2 H2 128.0 . . ? N4 Cu3 N2 93.56(9) 2_665 . ? N4 Cu3 O3 167.26(9) 2_665 . ? N2 Cu3 O3 80.00(8) . . ? N4 Cu3 O7 79.18(8) 2_665 2_665 ? N2 Cu3 O7 166.43(9) . 2_665 ? O3 Cu3 O7 104.75(7) . 2_665 ? N4 Cu3 O13 97.13(10) 2_665 . ? N2 Cu3 O13 95.81(10) . . ? O3 Cu3 O13 94.47(9) . . ? O7 Cu3 O13 96.47(10) 2_665 . ? C4 O3 Cu3 116.67(15) . . ? N4 N3 C8 108.8(2) . . ? N4 N3 Cu2 133.50(17) . 2_665 ? C8 N3 Cu2 117.55(16) . 2_665 ? N1 C3 C2 109.3(2) . . ? N1 C3 C5 111.8(2) . . ? C2 C3 C5 138.9(2) . . ? C4 O4 Sr1 130.61(16) . 1_554 ? N3 N4 C6 108.5(2) . . ? N3 N4 Cu3 132.37(17) . 2_665 ? C6 N4 Cu3 118.87(16) . 2_665 ? O4 C4 O3 124.0(2) . . ? O4 C4 C1 122.7(2) . . ? O3 C4 C1 113.3(2) . . ? C10 O5 Cu2 115.11(15) . 2_665 ? C10 O5 Sr1 92.25(14) . . ? Cu2 O5 Sr1 145.29(9) 2_665 . ? O2 C5 O1 122.7(2) . . ? O2 C5 C3 123.0(2) . . ? O1 C5 C3 114.2(2) . . ? C10 O6 Sr1 92.90(15) . . ? N4 C6 C7 109.7(2) . . ? N4 C6 C9 112.3(2) . . ? C7 C6 C9 138.1(2) . . ? C9 O7 Cu3 115.12(15) . 2_665 ? C6 C7 C8 103.3(2) . . ? C6 C7 H7 128.4 . . ? C8 C7 H7 128.4 . . ? N3 C8 C7 109.7(2) . . ? N3 C8 C10 112.1(2) . . ? C7 C8 C10 138.1(2) . . ? Sr1 O9 H1WA 122.4 . . ? Sr1 O9 H1WB 111.8 . . ? H1WA O9 H1WB 112.9 . . ? O8 C9 O7 124.3(2) . . ? O8 C9 C6 121.3(2) . . ? O7 C9 C6 114.4(2) . . ? Sr1 O10 H2WA 111.0 . . ? Sr1 O10 H2WB 106.1 . . ? H2WA O10 H2WB 97.1 . . ? O6 C10 O5 122.3(2) . . ? O6 C10 C8 122.8(2) . . ? O5 C10 C8 114.9(2) . . ? O6 C10 Sr1 63.22(13) . . ? O5 C10 Sr1 62.56(13) . . ? C8 C10 Sr1 159.02(17) . . ? Sr1 O11 Sr1 114.89(7) . 2_665 ? Sr1 O11 H3WA 118.5 . . ? Sr1 O11 H3WA 98.1 2_665 . ? Sr1 O11 H3WB 103.2 . . ? Sr1 O11 H3WB 119.6 2_665 . ? H3WA O11 H3WB 102.9 . . ? Cu2 O12 H4WA 109.5 . . ? Cu2 O12 H4WB 111.1 . . ? H4WA O12 H4WB 110.1 . . ? Cu3 O13 H5WA 117.3 . . ? Cu3 O13 H5WB 120.6 . . ? H5WA O13 H5WB 108.7 . . ? 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 O2 Sr1 O1 C5 -20.08(17) 2_765 . . . ? O9 Sr1 O1 C5 60.33(16) . . . . ? O10 Sr1 O1 C5 -80.12(16) . . . . ? O11 Sr1 O1 C5 -159.42(16) . . . . ? O5 Sr1 O1 C5 133.03(15) . . . . ? O6 Sr1 O1 C5 58.80(19) . . . . ? O4 Sr1 O1 C5 -113.80(16) 1_556 . . . ? O11 Sr1 O1 C5 134.53(16) 2_665 . . . ? C10 Sr1 O1 C5 99.09(19) . . . . ? O2 Sr1 O1 C5 1.31(14) . . . . ? Sr1 Sr1 O1 C5 166.53(16) 2_665 . . . ? O2 Sr1 O1 Cu2 138.69(11) 2_765 . . . ? O9 Sr1 O1 Cu2 -140.90(12) . . . . ? O10 Sr1 O1 Cu2 78.64(12) . . . . ? O11 Sr1 O1 Cu2 -0.66(11) . . . . ? O5 Sr1 O1 Cu2 -68.20(14) . . . . ? O6 Sr1 O1 Cu2 -142.43(10) . . . . ? O4 Sr1 O1 Cu2 44.97(17) 1_556 . . . ? O11 Sr1 O1 Cu2 -66.70(11) 2_665 . . . ? C10 Sr1 O1 Cu2 -102.14(14) . . . . ? O2 Sr1 O1 Cu2 160.08(16) . . . . ? Sr1 Sr1 O1 Cu2 -34.70(10) 2_665 . . . ? N2 N1 Cu2 N3 -3.7(3) . . . 2_665 ? C3 N1 Cu2 N3 177.6(2) . . . 2_665 ? N2 N1 Cu2 O5 -65.6(5) . . . 2_665 ? C3 N1 Cu2 O5 115.7(3) . . . 2_665 ? N2 N1 Cu2 O1 -176.7(3) . . . . ? C3 N1 Cu2 O1 4.63(19) . . . . ? N2 N1 Cu2 O12 98.8(3) . . . . ? C3 N1 Cu2 O12 -79.8(2) . . . . ? C5 O1 Cu2 N1 -9.91(17) . . . . ? Sr1 O1 Cu2 N1 -168.26(13) . . . . ? C5 O1 Cu2 N3 -58.5(6) . . . 2_665 ? Sr1 O1 Cu2 N3 143.1(5) . . . 2_665 ? C5 O1 Cu2 O5 -176.89(16) . . . 2_665 ? Sr1 O1 Cu2 O5 24.76(13) . . . 2_665 ? C5 O1 Cu2 O12 91.25(17) . . . . ? Sr1 O1 Cu2 O12 -67.10(11) . . . . ? O2 Sr1 O2 C5 155.87(19) 2_765 . . . ? O9 Sr1 O2 C5 -107.22(16) . . . . ? O1 Sr1 O2 C5 -1.30(14) . . . . ? O10 Sr1 O2 C5 81.18(16) . . . . ? O11 Sr1 O2 C5 21.63(17) . . . . ? O5 Sr1 O2 C5 -103.80(16) . . . . ? O6 Sr1 O2 C5 -147.02(15) . . . . ? O4 Sr1 O2 C5 126.52(15) 1_556 . . . ? O11 Sr1 O2 C5 -47.82(16) 2_665 . . . ? C10 Sr1 O2 C5 -136.89(15) . . . . ? Sr1 Sr1 O2 C5 -17.54(16) 2_665 . . . ? O2 Sr1 O2 Sr1 0.0 2_765 . . 2_765 ? O9 Sr1 O2 Sr1 96.91(9) . . . 2_765 ? O1 Sr1 O2 Sr1 -157.17(12) . . . 2_765 ? O10 Sr1 O2 Sr1 -74.69(9) . . . 2_765 ? O11 Sr1 O2 Sr1 -134.24(8) . . . 2_765 ? O5 Sr1 O2 Sr1 100.32(11) . . . 2_765 ? O6 Sr1 O2 Sr1 57.11(9) . . . 2_765 ? O4 Sr1 O2 Sr1 -29.35(12) 1_556 . . 2_765 ? O11 Sr1 O2 Sr1 156.31(7) 2_665 . . 2_765 ? C10 Sr1 O2 Sr1 67.24(11) . . . 2_765 ? Sr1 Sr1 O2 Sr1 -173.41(5) 2_665 . . 2_765 ? C3 N1 N2 C1 -0.2(3) . . . . ? Cu2 N1 N2 C1 -178.97(19) . . . . ? C3 N1 N2 Cu3 171.81(19) . . . . ? Cu2 N1 N2 Cu3 -6.9(4) . . . . ? C2 C1 N2 N1 0.0(3) . . . . ? C4 C1 N2 N1 -178.5(2) . . . . ? C2 C1 N2 Cu3 -173.38(17) . . . . ? C4 C1 N2 Cu3 8.0(3) . . . . ? N2 C1 C2 C3 0.2(3) . . . . ? C4 C1 C2 C3 178.1(3) . . . . ? N1 N2 Cu3 N4 12.0(3) . . . 2_665 ? C1 N2 Cu3 N4 -176.56(19) . . . 2_665 ? N1 N2 Cu3 O3 -179.1(3) . . . . ? C1 N2 Cu3 O3 -7.64(19) . . . . ? N1 N2 Cu3 O7 69.1(5) . . . 2_665 ? C1 N2 Cu3 O7 -119.5(3) . . . 2_665 ? N1 N2 Cu3 O13 -85.6(3) . . . . ? C1 N2 Cu3 O13 85.9(2) . . . . ? N4 Cu3 O3 C4 66.2(4) 2_665 . . . ? N2 Cu3 O3 C4 5.74(19) . . . . ? O7 Cu3 O3 C4 172.72(18) 2_665 . . . ? O13 Cu3 O3 C4 -89.4(2) . . . . ? N2 N1 C3 C2 0.3(3) . . . . ? Cu2 N1 C3 C2 179.29(17) . . . . ? N2 N1 C3 C5 -178.3(2) . . . . ? Cu2 N1 C3 C5 0.7(3) . . . . ? C1 C2 C3 N1 -0.3(3) . . . . ? C1 C2 C3 C5 177.8(3) . . . . ? C8 N3 N4 C6 0.4(3) . . . . ? Cu2 N3 N4 C6 175.44(19) 2_665 . . . ? C8 N3 N4 Cu3 -173.87(18) . . . 2_665 ? Cu2 N3 N4 Cu3 1.2(4) 2_665 . . 2_665 ? Sr1 O4 C4 O3 40.1(4) 1_554 . . . ? Sr1 O4 C4 C1 -138.0(2) 1_554 . . . ? Cu3 O3 C4 O4 178.8(2) . . . . ? Cu3 O3 C4 C1 -3.0(3) . . . . ? N2 C1 C4 O4 175.2(2) . . . . ? C2 C1 C4 O4 -2.8(5) . . . . ? N2 C1 C4 O3 -3.1(3) . . . . ? C2 C1 C4 O3 179.0(3) . . . . ? O2 Sr1 O5 C10 13.76(16) 2_765 . . . ? O9 Sr1 O5 C10 -67.34(15) . . . . ? O1 Sr1 O5 C10 -137.13(13) . . . . ? O10 Sr1 O5 C10 101.85(16) . . . . ? O11 Sr1 O5 C10 153.87(15) . . . . ? O6 Sr1 O5 C10 -10.99(13) . . . . ? O4 Sr1 O5 C10 77.05(14) 1_556 . . . ? O11 Sr1 O5 C10 -138.80(15) 2_665 . . . ? O2 Sr1 O5 C10 -70.33(17) . . . . ? Sr1 Sr1 O5 C10 -173.34(15) 2_665 . . . ? O2 Sr1 O5 Cu2 -129.62(14) 2_765 . . 2_665 ? O9 Sr1 O5 Cu2 149.27(15) . . . 2_665 ? O1 Sr1 O5 Cu2 79.49(17) . . . 2_665 ? O10 Sr1 O5 Cu2 -41.53(19) . . . 2_665 ? O11 Sr1 O5 Cu2 10.49(14) . . . 2_665 ? O6 Sr1 O5 Cu2 -154.38(18) . . . 2_665 ? O4 Sr1 O5 Cu2 -66.33(15) 1_556 . . 2_665 ? O11 Sr1 O5 Cu2 77.82(15) 2_665 . . 2_665 ? C10 Sr1 O5 Cu2 -143.4(2) . . . 2_665 ? O2 Sr1 O5 Cu2 146.28(12) . . . 2_665 ? Sr1 Sr1 O5 Cu2 43.27(13) 2_665 . . 2_665 ? Sr1 O2 C5 O1 132.7(3) 2_765 . . . ? Sr1 O2 C5 O1 2.1(2) . . . . ? Sr1 O2 C5 C3 -45.5(5) 2_765 . . . ? Sr1 O2 C5 C3 -176.0(2) . . . . ? Cu2 O1 C5 O2 -165.4(2) . . . . ? Sr1 O1 C5 O2 -2.8(3) . . . . ? Cu2 O1 C5 C3 12.8(3) . . . . ? Sr1 O1 C5 C3 175.49(16) . . . . ? N1 C3 C5 O2 169.2(2) . . . . ? C2 C3 C5 O2 -8.9(5) . . . . ? N1 C3 C5 O1 -9.1(3) . . . . ? C2 C3 C5 O1 172.9(3) . . . . ? O2 Sr1 O6 C10 -145.07(16) 2_765 . . . ? O9 Sr1 O6 C10 122.35(16) . . . . ? O1 Sr1 O6 C10 124.05(15) . . . . ? O10 Sr1 O6 C10 -116.93(15) . . . . ? O11 Sr1 O6 C10 -6.84(17) . . . . ? O5 Sr1 O6 C10 11.57(13) . . . . ? O4 Sr1 O6 C10 -60.25(15) 1_556 . . . ? O11 Sr1 O6 C10 54.64(15) 2_665 . . . ? O2 Sr1 O6 C10 161.40(14) . . . . ? Sr1 Sr1 O6 C10 28.79(15) 2_665 . . . ? N3 N4 C6 C7 -0.1(3) . . . . ? Cu3 N4 C6 C7 175.01(17) 2_665 . . . ? N3 N4 C6 C9 -179.6(2) . . . . ? Cu3 N4 C6 C9 -4.5(3) 2_665 . . . ? N4 C6 C7 C8 -0.1(3) . . . . ? C9 C6 C7 C8 179.1(3) . . . . ? N4 N3 C8 C7 -0.5(3) . . . . ? Cu2 N3 C8 C7 -176.44(17) 2_665 . . . ? N4 N3 C8 C10 177.7(2) . . . . ? Cu2 N3 C8 C10 1.7(3) 2_665 . . . ? C6 C7 C8 N3 0.4(3) . . . . ? C6 C7 C8 C10 -177.1(3) . . . . ? Cu3 O7 C9 O8 177.3(2) 2_665 . . . ? Cu3 O7 C9 C6 -2.3(3) 2_665 . . . ? N4 C6 C9 O8 -175.4(2) . . . . ? C7 C6 C9 O8 5.4(5) . . . . ? N4 C6 C9 O7 4.3(3) . . . . ? C7 C6 C9 O7 -175.0(3) . . . . ? Sr1 O6 C10 O5 -21.6(2) . . . . ? Sr1 O6 C10 C8 156.8(2) . . . . ? Cu2 O5 C10 O6 179.75(19) 2_665 . . . ? Sr1 O5 C10 O6 21.8(2) . . . . ? Cu2 O5 C10 C8 1.2(3) 2_665 . . . ? Sr1 O5 C10 C8 -156.77(18) . . . . ? Cu2 O5 C10 Sr1 157.97(15) 2_665 . . . ? N3 C8 C10 O6 179.6(2) . . . . ? C7 C8 C10 O6 -3.0(5) . . . . ? N3 C8 C10 O5 -1.9(3) . . . . ? C7 C8 C10 O5 175.5(3) . . . . ? N3 C8 C10 Sr1 -79.8(5) . . . . ? C7 C8 C10 Sr1 97.6(5) . . . . ? O2 Sr1 C10 O6 32.92(15) 2_765 . . . ? O9 Sr1 C10 O6 -50.40(14) . . . . ? O1 Sr1 C10 O6 -89.48(18) . . . . ? O10 Sr1 C10 O6 89.35(17) . . . . ? O11 Sr1 C10 O6 174.32(14) . . . . ? O5 Sr1 C10 O6 -159.4(2) . . . . ? O4 Sr1 C10 O6 110.42(16) 1_556 . . . ? O11 Sr1 C10 O6 -124.12(15) 2_665 . . . ? O2 Sr1 C10 O6 -24.02(18) . . . . ? Sr1 Sr1 C10 O6 -153.39(14) 2_665 . . . ? O2 Sr1 C10 O5 -167.66(14) 2_765 . . . ? O9 Sr1 C10 O5 109.02(15) . . . . ? O1 Sr1 C10 O5 69.95(18) . . . . ? O10 Sr1 C10 O5 -111.22(15) . . . . ? O11 Sr1 C10 O5 -26.25(15) . . . . ? O6 Sr1 C10 O5 159.4(2) . . . . ? O4 Sr1 C10 O5 -90.15(15) 1_556 . . . ? O11 Sr1 C10 O5 35.30(13) 2_665 . . . ? O2 Sr1 C10 O5 135.41(13) . . . . ? Sr1 Sr1 C10 O5 6.04(13) 2_665 . . . ? O2 Sr1 C10 C8 -79.4(5) 2_765 . . . ? O9 Sr1 C10 C8 -162.7(5) . . . . ? O1 Sr1 C10 C8 158.2(4) . . . . ? O10 Sr1 C10 C8 -23.0(5) . . . . ? O11 Sr1 C10 C8 62.0(5) . . . . ? O5 Sr1 C10 C8 88.2(5) . . . . ? O6 Sr1 C10 C8 -112.3(5) . . . . ? O4 Sr1 C10 C8 -1.9(5) 1_556 . . . ? O11 Sr1 C10 C8 123.5(5) 2_665 . . . ? O2 Sr1 C10 C8 -136.4(5) . . . . ? Sr1 Sr1 C10 C8 94.3(5) 2_665 . . . ? O2 Sr1 O11 Sr1 179.08(7) 2_765 . . 2_665 ? O9 Sr1 O11 Sr1 -10.93(12) . . . 2_665 ? O1 Sr1 O11 Sr1 -76.28(8) . . . 2_665 ? O10 Sr1 O11 Sr1 -147.65(8) . . . 2_665 ? O5 Sr1 O11 Sr1 61.37(7) . . . 2_665 ? O6 Sr1 O11 Sr1 75.24(9) . . . 2_665 ? O4 Sr1 O11 Sr1 128.04(8) 1_556 . . 2_665 ? O11 Sr1 O11 Sr1 0.0 2_665 . . 2_665 ? C10 Sr1 O11 Sr1 72.42(8) . . . 2_665 ? O2 Sr1 O11 Sr1 -91.63(9) . . . 2_665 ? 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 O9 H1WA O7 0.85 1.92 2.757(3) 170.4 1_554 O9 H1WB O7 0.85 2.26 3.064(3) 158.7 2_776 O10 H2WA O8 0.85 2.00 2.819(3) 160.9 2_766 O10 H2WB O9 0.85 2.06 2.895(3) 169.2 2_765 O11 H3WA O5 0.85 2.39 2.798(3) 110.3 2_665 O11 H3WA O8 0.85 2.53 3.338(3) 159.8 1_444 O11 H3WB O3 0.85 1.86 2.683(3) 162.8 1_556 O12 H4WA O8 0.85 1.93 2.766(3) 166.3 1_444 O12 H4WB O10 0.85 1.95 2.790(3) 169.6 . O13 H5WA O6 0.85 1.93 2.758(3) 164.4 1_444 O13 H5WB O12 0.85 2.09 2.931(3) 169.2 2_654 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.386 _refine_diff_density_min -0.922 _refine_diff_density_rms 0.123 # Attachment '- 1.cif' data_t _database_code_depnum_ccdc_archive 'CCDC 806330' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H52 Cu4 N16 O32 Sr2' _chemical_formula_sum 'C32 H52 Cu4 N16 O32 Sr2' _chemical_formula_weight 1602.30 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' Cu Cu 0.3201 1.2651 '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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P 43' _symmetry_space_group_name_Hall 'P 4cw' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+3/4' '-x, -y, z+1/2' 'y, -x, z+1/4' _cell_length_a 11.5093(2) _cell_length_b 11.5093(2) _cell_length_c 41.8662(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5545.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4661 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 23.73 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.919 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3216 _exptl_absorpt_coefficient_mu 3.525 _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 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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 22746 _diffrn_reflns_av_R_equivalents 0.0432 _diffrn_reflns_av_sigmaI/netI 0.0774 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 25.62 _reflns_number_total 9587 _reflns_number_gt 6912 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+3.7799P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), 4290 Friedel pairs' _refine_ls_abs_structure_Flack 0.772(14) _chemical_absolute_configuration ad _refine_ls_number_reflns 9587 _refine_ls_number_parameters 776 _refine_ls_number_restraints 376 _refine_ls_R_factor_all 0.0928 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1589 _refine_ls_wR_factor_gt 0.1476 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.171 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 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 0.71482(9) 0.74946(9) 0.84537(5) 0.0465(3) Uani 1 1 d . . . Cu1 Cu 1.12993(11) 1.10288(11) 0.88112(2) 0.0263(3) Uani 1 1 d . . . Cu2 Cu 1.37138(11) 1.16593(11) 0.80833(2) 0.0269(3) Uani 1 1 d . . . Cu3 Cu 0.29859(11) 1.40453(11) 0.88138(3) 0.0272(3) Uani 1 1 d . . . Cu4 Cu 0.06954(11) 0.33321(11) 0.80577(3) 0.0275(3) Uani 1 1 d . . . O1 O 0.9624(7) 0.9857(7) 0.87126(18) 0.0394(19) Uani 1 1 d U . . O2 O 0.9017(7) 0.8700(8) 0.8317(2) 0.0462(18) Uani 1 1 d U . . O3 O 1.3411(8) 1.1312(8) 0.76252(17) 0.045(2) Uani 1 1 d U . . O4 O 1.2184(7) 1.0503(8) 0.72874(18) 0.051(2) Uani 1 1 d U . . O5 O 0.4923(7) 0.9998(7) 0.81877(16) 0.0412(19) Uani 1 1 d U . . O6 O 0.6032(8) 0.9376(8) 0.8592(2) 0.0481(18) Uani 1 1 d U . . O7 O 0.3291(7) 1.3769(7) 0.92793(17) 0.039(2) Uani 1 1 d U . . O8 O 0.4120(9) 1.2487(8) 0.9604(2) 0.059(3) Uani 1 1 d U . . O9 O 0.4647(7) 0.5256(7) 0.87272(17) 0.0406(19) Uani 1 1 d U . . O10 O 0.5251(8) 0.6436(8) 0.8336(2) 0.0528(19) Uani 1 1 d U . . O11 O 0.1092(7) 0.3610(8) 0.75932(17) 0.042(2) Uani 1 1 d U . . O12 O 0.2380(7) 0.4421(8) 0.72808(18) 0.047(2) Uani 1 1 d U . . O13 O 1.0971(8) 0.1395(8) 0.92681(17) 0.042(2) Uani 1 1 d U . . O14 O 1.0159(9) 0.2743(8) 0.95909(19) 0.055(2) Uani 1 1 d U . . O15 O 0.9502(7) 0.5019(7) 0.81341(18) 0.042(2) Uani 1 1 d U . . O16 O 0.8352(8) 0.5693(7) 0.8515(2) 0.0491(18) Uani 1 1 d U . . O17 O 0.8252(10) 0.8146(10) 0.8978(3) 0.086(3) Uani 1 1 d U . . H17A H 0.8976 0.8020 0.8997 0.104 Uiso 1 1 d R . . H17B H 0.7878 0.8474 0.9128 0.104 Uiso 1 1 d R . . O18 O 0.6284(10) 0.6694(10) 0.8990(2) 0.082(3) Uani 1 1 d U . . H18A H 0.6099 0.5981 0.9007 0.099 Uiso 1 1 d R . . H18B H 0.6182 0.7152 0.9147 0.099 Uiso 1 1 d R . . O19 O 0.7617(12) 0.6463(12) 0.7881(3) 0.117(4) Uani 1 1 d U . . H19A H 0.8308 0.6247 0.7841 0.140 Uiso 1 1 d R . . H19B H 0.7085 0.6352 0.7743 0.140 Uiso 1 1 d R . . O20 O 0.6401(9) 0.8418(9) 0.7913(2) 0.076(3) Uani 1 1 d U . . H20A H 0.6554 0.8099 0.7735 0.091 Uiso 1 1 d R . . H20B H 0.5999 0.9037 0.7919 0.091 Uiso 1 1 d R . . N1 N 1.1409(7) 1.0636(7) 0.83558(19) 0.022(2) Uani 1 1 d . . . N2 N 1.2134(7) 1.0966(8) 0.81244(17) 0.024(2) Uani 1 1 d . . . N3 N 1.2270(7) 0.9721(7) 0.89464(19) 0.0241(19) Uani 1 1 d . . . N4 N 0.4049(8) 1.1749(7) 0.8548(2) 0.024(2) Uani 1 1 d . . . N5 N 0.3683(7) 1.2490(8) 0.8782(2) 0.028(2) Uani 1 1 d . . . N6 N 1.5033(8) 1.2645(8) 0.7963(2) 0.033(2) Uani 1 1 d . . . N7 N 0.2915(7) 0.4397(8) 0.8355(2) 0.023(2) Uani 1 1 d . . . N8 N 0.2234(7) 0.4003(8) 0.81133(18) 0.0244(19) Uani 1 1 d . . . N9 N 0.1993(8) 1.5387(8) 0.8927(2) 0.028(2) Uani 1 1 d . . . N10 N 1.0600(7) 0.2591(8) 0.8759(2) 0.030(2) Uani 1 1 d . . . N11 N 1.0283(8) 0.3294(8) 0.85171(19) 0.029(2) Uani 1 1 d . . . N12 N -0.0622(8) 0.2378(8) 0.7928(2) 0.032(2) Uani 1 1 d . . . C7 C 1.3512(11) 0.8196(11) 0.8948(3) 0.039(3) Uani 1 1 d . . . H7 H 1.4001 0.7595 0.8885 0.047 Uiso 1 1 calc R . . N14 N 1.6289(9) 1.3589(9) 0.7668(2) 0.039(3) Uani 1 1 d . . . H14 H 1.6642 1.3864 0.7504 0.047 Uiso 1 1 d R . . N15 N 0.0810(9) 1.6909(9) 0.8926(3) 0.051(2) Uani 1 1 d U . . H15A H 0.0379 1.7481 0.8868 0.061 Uiso 1 1 d R . . N16 N -0.1811(8) 0.1366(9) 0.7631(2) 0.045(3) Uani 1 1 d . . . H16A H -0.2109 0.1074 0.7460 0.054 Uiso 1 1 d R . . C1 C 1.0585(9) 0.9950(9) 0.8225(2) 0.022(2) Uani 1 1 d . . . C2 C 1.0790(10) 0.9837(10) 0.7901(3) 0.035(3) Uani 1 1 d . . . H2 H 1.0358 0.9412 0.7754 0.042 Uiso 1 1 calc R . . C3 C 1.1777(9) 1.0492(10) 0.7842(3) 0.030(3) Uani 1 1 d . . . C4 C 0.9654(10) 0.9457(9) 0.8432(3) 0.033(3) Uani 1 1 d . . . C5 C 1.2480(10) 1.0774(11) 0.7565(3) 0.035(3) Uani 1 1 d . . . C8 C 1.2830(10) 0.8910(10) 0.8760(3) 0.037(3) Uani 1 1 d . . . H8 H 1.2759 0.8850 0.8540 0.045 Uiso 1 1 calc R . . N13 N 1.3286(10) 0.8600(10) 0.9255(3) 0.047(3) Uani 1 1 d . . . H13 H 1.3573 0.8309 0.9427 0.057 Uiso 1 1 calc R . . C6 C 1.2598(11) 0.9456(10) 0.9245(3) 0.040(3) Uani 1 1 d . . . H6 H 1.2347 0.9857 0.9425 0.048 Uiso 1 1 calc R . . C9 C 0.4738(10) 1.0932(11) 0.8682(3) 0.034(3) Uani 1 1 d . . . C10 C 0.4777(10) 1.1128(9) 0.9005(2) 0.028(3) Uani 1 1 d . . . H10 H 0.5170 1.0693 0.9158 0.033 Uiso 1 1 calc R . . C11 C 0.4103(10) 1.2114(9) 0.9056(2) 0.028(3) Uani 1 1 d . . . C12 C 0.5270(10) 1.0045(10) 0.8476(3) 0.032(3) Uani 1 1 d . . . C13 C 0.3829(11) 1.2832(11) 0.9340(2) 0.037(3) Uani 1 1 d . . . C14 C 1.5384(10) 1.2878(10) 0.7674(2) 0.036(3) Uani 1 1 d . . . H14A H 1.5035 1.2578 0.7491 0.043 Uiso 1 1 calc R . . C15 C 1.6551(12) 1.3782(11) 0.7977(3) 0.049(3) Uani 1 1 d . . . H15 H 1.7169 1.4226 0.8052 0.058 Uiso 1 1 calc R . . C16 C 1.5762(10) 1.3221(10) 0.8160(3) 0.033(3) Uani 1 1 d . . . H16 H 1.5728 1.3231 0.8382 0.039 Uiso 1 1 calc R . . C17 C 0.3740(9) 0.5121(9) 0.8228(3) 0.024(2) Uani 1 1 d . . . C18 C 0.3614(11) 0.5193(11) 0.7904(3) 0.039(3) Uani 1 1 d . . . H18 H 0.4064 0.5614 0.7761 0.046 Uiso 1 1 calc R . . C19 C 0.2687(9) 0.4513(9) 0.7841(3) 0.026(2) Uani 1 1 d . . . C20 C 0.4612(9) 0.5628(10) 0.8467(3) 0.039(3) Uani 1 1 d . . . C21 C 0.2061(10) 0.4185(11) 0.7547(2) 0.032(3) Uani 1 1 d . . . C22 C 0.1450(10) 1.6165(11) 0.8737(3) 0.042(3) Uani 1 1 d . . . H22 H 0.1500 1.6194 0.8516 0.050 Uiso 1 1 calc R . . C23 C 0.1041(12) 1.6593(12) 0.9232(3) 0.050(2) Uani 1 1 d U . . H23 H 0.0739 1.6949 0.9413 0.060 Uiso 1 1 calc R . . C24 C 0.1735(12) 1.5735(12) 0.9231(3) 0.049(4) Uani 1 1 d . . . H24 H 0.2031 1.5388 0.9414 0.058 Uiso 1 1 calc R . . C25 C 1.0149(11) 0.3049(11) 0.9025(3) 0.035(3) Uani 1 1 d . . . C26 C 0.9474(10) 0.3969(9) 0.8958(3) 0.030(3) Uani 1 1 d . . . H26 H 0.9034 0.4408 0.9100 0.036 Uiso 1 1 calc R . . C27 C 0.9574(10) 0.4120(10) 0.8634(3) 0.032(3) Uani 1 1 d . . . C28 C 1.0443(12) 0.2336(11) 0.9326(3) 0.039(3) Uani 1 1 d . . . C29 C 0.9114(10) 0.5003(10) 0.8421(3) 0.035(3) Uani 1 1 d . . . C30 C -0.0844(12) 0.2041(12) 0.7642(4) 0.049(4) Uani 1 1 d U . . H30 H -0.0398 0.2236 0.7465 0.058 Uiso 1 1 calc R . . C31 C -0.2160(12) 0.1212(12) 0.7921(3) 0.055(4) Uani 1 1 d . . . H31 H -0.2795 0.0770 0.7985 0.066 Uiso 1 1 calc R . . C32 C -0.1431(9) 0.1813(9) 0.8117(3) 0.029(3) Uani 1 1 d . . . H32 H -0.1470 0.1840 0.8339 0.034 Uiso 1 1 calc R . . Sr2 Sr 0.73039(17) 0.0130(2) 0.97394(7) 0.1115(7) Uani 1 1 d . . . O21 O 0.6240(12) -0.1105(11) 0.9370(3) 0.103(4) Uani 1 1 d U . . H21A H 0.5824 -0.1660 0.9440 0.124 Uiso 1 1 d R . . H21B H 0.6280 -0.0975 0.9170 0.124 Uiso 1 1 d R . . O22 O 0.9375(9) -0.0337(9) 0.9558(2) 0.076(3) Uani 1 1 d U . . H22A H 0.9862 -0.0608 0.9691 0.091 Uiso 1 1 d R . . H22B H 0.9578 -0.0213 0.9365 0.091 Uiso 1 1 d R . . O23 O 0.8567(12) 0.1576(13) 1.0030(3) 0.121(4) Uani 1 1 d U . . H23A H 0.8622 0.1570 1.0232 0.145 Uiso 1 1 d R . . H23B H 0.8928 0.2086 0.9922 0.145 Uiso 1 1 d R . . O25 O 0.5270(9) 0.0686(10) 0.9855(3) 0.087(3) Uani 1 1 d U . . H25A H 0.5003 0.0596 1.0043 0.105 Uiso 1 1 d R . . H25B H 0.4843 0.0975 0.9710 0.105 Uiso 1 1 d R . . O27 O 0.7487(12) -0.1925(14) 0.9947(4) 0.134(4) Uani 1 1 d U . . H27A H 0.7412 -0.2068 1.0146 0.160 Uiso 1 1 d R . . H27B H 0.7639 -0.2473 0.9818 0.160 Uiso 1 1 d R . . O28 O 0.6878(14) 0.4197(14) 0.9856(3) 0.141(3) Uani 1 1 d U . . H28A H 0.6143 0.4155 0.9841 0.169 Uiso 1 1 d R . . H28B H 0.7250 0.3675 0.9957 0.169 Uiso 1 1 d R . . O29 O 0.9558(13) 0.4985(11) 0.9810(3) 0.115(3) Uani 1 1 d U . . H29A H 0.8853 0.4770 0.9822 0.138 Uiso 1 1 d R . . H29B H 1.0088 0.4584 0.9899 0.138 Uiso 1 1 d R . . O30 O 0.5080(11) 0.5419(11) 0.9587(3) 0.100(3) Uani 1 1 d U . . H30A H 0.5274 0.4824 0.9695 0.120 Uiso 1 1 d R . . H30B H 0.4369 0.5543 0.9544 0.120 Uiso 1 1 d R . . O31 O 0.3587(10) 0.8031(9) 0.7964(3) 0.089(3) Uani 1 1 d U . . H31A H 0.3252 0.7465 0.8056 0.106 Uiso 1 1 d R . . H31B H 0.3276 0.8346 0.7802 0.106 Uiso 1 1 d R . . O32 O 0.8102(13) 0.6403(14) 0.9494(4) 0.134(3) Uani 1 1 d U . . H32A H 0.8344 0.6068 0.9663 0.161 Uiso 1 1 d R . . H32B H 0.7477 0.6177 0.9406 0.161 Uiso 1 1 d R . . O24 O 0.7214(13) 0.2077(15) 0.9469(4) 0.143(4) Uani 1 1 d U . . H24A H 0.7065 0.2652 0.9590 0.172 Uiso 1 1 d R . . H24B H 0.7312 0.2125 0.9268 0.172 Uiso 1 1 d R . . O33 O 0.7049(12) -0.0004(16) 1.0385(3) 0.143(5) Uani 1 1 d DU . . H33A H 0.7153 0.0680 1.0314 0.171 Uiso 1 1 d RD . . H33B H 0.6897 -0.0702 1.0436 0.171 Uiso 1 1 d RD . . 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 0.0239(7) 0.0229(7) 0.0929(8) -0.0015(6) 0.0047(6) 0.0023(7) Cu1 0.0315(8) 0.0236(7) 0.0238(7) 0.0004(5) 0.0025(5) 0.0041(6) Cu2 0.0258(7) 0.0321(8) 0.0228(7) -0.0020(5) 0.0016(5) -0.0041(6) Cu3 0.0325(8) 0.0259(7) 0.0231(7) -0.0013(5) -0.0015(5) 0.0074(6) Cu4 0.0270(7) 0.0304(8) 0.0250(7) 0.0007(5) -0.0011(5) -0.0020(6) O1 0.032(4) 0.045(5) 0.042(4) 0.005(4) 0.006(3) -0.007(4) O2 0.039(4) 0.044(4) 0.056(4) 0.000(3) 0.004(3) -0.009(4) O3 0.045(5) 0.065(6) 0.026(4) 0.001(4) 0.010(4) -0.023(5) O4 0.049(5) 0.076(6) 0.027(4) -0.012(4) 0.007(4) -0.031(5) O5 0.054(5) 0.038(4) 0.032(4) -0.009(3) -0.004(3) 0.005(4) O6 0.052(4) 0.042(4) 0.051(4) -0.007(3) -0.010(3) 0.015(4) O7 0.058(5) 0.034(5) 0.025(4) 0.001(3) -0.008(4) 0.024(4) O8 0.089(7) 0.056(6) 0.031(5) -0.011(4) -0.010(4) 0.031(5) O9 0.046(4) 0.051(5) 0.025(4) -0.002(3) 0.001(3) -0.006(4) O10 0.055(4) 0.043(4) 0.060(4) -0.004(3) -0.003(4) -0.017(4) O11 0.035(5) 0.068(6) 0.022(4) 0.000(4) -0.008(3) -0.017(4) O12 0.047(5) 0.074(6) 0.021(4) 0.006(4) 0.005(3) -0.023(4) O13 0.059(5) 0.044(5) 0.022(4) -0.003(4) 0.012(4) 0.019(4) O14 0.080(6) 0.058(5) 0.028(4) 0.003(4) 0.011(4) 0.024(5) O15 0.050(5) 0.031(4) 0.045(5) 0.010(3) 0.000(4) 0.018(4) O16 0.051(4) 0.036(4) 0.060(4) -0.004(3) -0.001(4) 0.022(4) O17 0.075(6) 0.090(6) 0.094(6) -0.001(5) 0.000(5) -0.010(5) O18 0.096(6) 0.077(6) 0.073(5) -0.004(5) -0.017(5) -0.005(5) O19 0.108(8) 0.112(8) 0.130(8) -0.004(7) 0.000(7) 0.014(7) O20 0.078(6) 0.070(6) 0.080(6) -0.019(5) 0.007(5) -0.003(5) N1 0.026(5) 0.015(5) 0.026(5) 0.000(4) 0.003(4) 0.008(4) N2 0.019(5) 0.037(6) 0.017(4) -0.005(4) 0.006(3) -0.009(4) N3 0.020(5) 0.030(5) 0.022(4) -0.001(4) 0.000(3) 0.004(4) N4 0.026(5) 0.025(5) 0.022(5) 0.000(4) 0.002(4) 0.003(4) N5 0.009(4) 0.045(6) 0.029(5) 0.002(4) -0.001(4) 0.002(4) N6 0.033(6) 0.038(6) 0.028(5) -0.003(4) 0.004(4) -0.003(5) N7 0.017(5) 0.026(5) 0.027(5) -0.003(4) -0.003(3) -0.009(4) N8 0.017(5) 0.038(5) 0.018(4) 0.002(4) 0.001(3) 0.005(4) N9 0.028(5) 0.021(5) 0.036(5) -0.004(4) -0.004(4) 0.003(4) N10 0.014(5) 0.037(6) 0.039(6) 0.001(4) -0.002(4) 0.008(4) N11 0.031(6) 0.040(6) 0.016(4) 0.009(4) -0.003(4) 0.002(5) N12 0.031(6) 0.036(6) 0.029(5) -0.003(4) -0.004(4) 0.002(5) C7 0.040(7) 0.037(7) 0.040(7) 0.012(6) -0.004(5) -0.002(6) N14 0.049(7) 0.049(6) 0.020(5) 0.008(4) 0.011(4) -0.017(5) N15 0.045(5) 0.046(5) 0.062(5) -0.005(4) 0.008(4) 0.015(4) N16 0.032(6) 0.061(7) 0.042(6) -0.011(5) -0.009(4) -0.029(5) C1 0.014(5) 0.019(6) 0.032(6) 0.005(4) 0.004(4) -0.001(5) C2 0.031(7) 0.037(7) 0.036(6) -0.005(5) -0.007(5) -0.010(6) C3 0.017(6) 0.039(7) 0.034(6) -0.009(5) 0.004(4) 0.007(5) C4 0.026(6) 0.008(5) 0.064(8) -0.004(5) -0.007(6) -0.006(5) C5 0.027(7) 0.042(7) 0.037(6) -0.004(5) -0.001(5) 0.002(6) C8 0.047(8) 0.024(6) 0.040(7) -0.007(5) 0.003(6) 0.008(6) N13 0.052(7) 0.051(8) 0.039(6) 0.003(5) -0.001(5) 0.001(6) C6 0.054(8) 0.030(7) 0.037(7) -0.010(5) 0.004(5) 0.005(6) C9 0.035(7) 0.042(8) 0.025(6) -0.002(5) -0.007(5) 0.007(6) C10 0.037(7) 0.020(6) 0.026(6) 0.005(4) -0.001(5) 0.008(5) C11 0.034(7) 0.031(7) 0.018(5) -0.001(4) 0.000(4) 0.008(5) C12 0.035(7) 0.028(6) 0.031(6) -0.003(5) 0.010(5) -0.007(6) C13 0.048(8) 0.049(8) 0.015(6) -0.004(5) -0.002(5) 0.012(6) C14 0.044(7) 0.042(7) 0.021(6) 0.000(5) -0.003(5) -0.022(6) C15 0.039(8) 0.042(8) 0.065(9) 0.010(7) -0.020(7) -0.011(6) C16 0.028(7) 0.039(7) 0.031(6) 0.002(5) 0.003(5) -0.004(6) C17 0.025(6) 0.012(5) 0.035(6) -0.003(4) -0.005(5) -0.001(5) C18 0.043(8) 0.036(8) 0.036(7) 0.006(5) 0.010(6) -0.005(6) C19 0.019(6) 0.021(6) 0.038(6) -0.001(5) 0.003(5) -0.003(5) C20 0.016(6) 0.030(7) 0.072(9) -0.016(7) -0.010(6) -0.006(5) C21 0.027(7) 0.049(8) 0.019(6) 0.003(5) 0.001(5) -0.002(6) C22 0.044(8) 0.040(8) 0.042(7) 0.000(6) -0.002(6) 0.008(6) C23 0.044(5) 0.045(5) 0.060(5) -0.006(4) 0.008(4) 0.015(4) C24 0.062(10) 0.053(9) 0.031(7) -0.006(6) -0.013(6) -0.002(7) C25 0.042(8) 0.041(8) 0.022(6) -0.009(5) 0.010(5) -0.001(6) C26 0.027(6) 0.022(6) 0.041(6) -0.002(5) 0.009(5) 0.010(5) C27 0.032(7) 0.018(6) 0.047(7) -0.004(5) -0.001(5) 0.003(5) C28 0.052(8) 0.039(8) 0.027(6) 0.009(5) -0.003(5) 0.010(6) C29 0.045(8) 0.024(7) 0.036(7) -0.017(5) -0.018(6) 0.005(6) C30 0.049(4) 0.049(4) 0.049(4) -0.0004(11) -0.0003(11) -0.0008(11) C31 0.036(8) 0.054(9) 0.074(10) 0.006(7) 0.006(7) -0.016(7) C32 0.026(6) 0.034(7) 0.026(6) -0.017(5) 0.001(5) 0.000(5) Sr2 0.0431(9) 0.1158(15) 0.175(2) -0.0301(14) -0.0174(11) 0.0128(9) O21 0.125(9) 0.100(8) 0.084(7) -0.001(6) 0.007(6) 0.028(7) O22 0.076(6) 0.078(6) 0.074(6) 0.030(5) 0.000(5) 0.029(5) O23 0.106(8) 0.131(8) 0.125(8) 0.005(7) -0.010(7) 0.006(7) O25 0.071(7) 0.099(7) 0.092(7) 0.047(6) 0.012(5) 0.029(6) O27 0.125(9) 0.146(10) 0.129(9) 0.018(8) -0.011(8) 0.007(9) O28 0.141(7) 0.145(7) 0.136(6) 0.000(6) -0.028(6) 0.025(6) O29 0.118(7) 0.110(7) 0.117(7) -0.007(6) -0.008(6) 0.036(6) O30 0.108(6) 0.097(6) 0.094(6) -0.012(5) -0.005(5) 0.024(5) O31 0.105(6) 0.065(5) 0.096(6) -0.003(5) -0.017(5) -0.012(5) O32 0.131(7) 0.139(7) 0.132(6) 0.003(6) -0.030(6) 0.026(6) O24 0.121(8) 0.167(9) 0.142(8) 0.027(8) 0.001(7) -0.008(8) O33 0.097(9) 0.197(11) 0.133(9) -0.021(9) -0.017(7) 0.016(8) _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 O16 2.508(8) . ? Sr1 O10 2.549(9) . ? Sr1 O6 2.584(9) . ? Sr1 O2 2.623(8) . ? Sr1 O18 2.624(11) . ? Sr1 O17 2.642(11) . ? Sr1 O20 2.643(11) . ? Sr1 O19 2.730(14) . ? Cu1 N3 1.958(9) . ? Cu1 N1 1.964(8) . ? Cu1 N10 1.983(9) 1_565 ? Cu1 O13 1.995(7) 1_565 ? Cu1 O1 2.388(8) . ? Cu2 N6 1.961(10) . ? Cu2 N4 1.984(8) 1_655 ? Cu2 O3 1.990(8) . ? Cu2 N2 1.994(8) . ? Cu2 O5 2.405(8) 1_655 ? Cu3 N7 1.966(8) 1_565 ? Cu3 N5 1.966(9) . ? Cu3 N9 1.978(9) . ? Cu3 O7 2.006(7) . ? Cu3 O9 2.394(9) 1_565 ? Cu4 N8 1.945(9) . ? Cu4 N12 1.949(10) . ? Cu4 N11 1.982(8) 1_455 ? Cu4 O11 2.023(7) . ? Cu4 O15 2.400(8) 1_455 ? O1 C4 1.261(14) . ? O2 C4 1.237(13) . ? O3 C5 1.264(14) . ? O4 C5 1.249(13) . ? O5 C12 1.272(13) . ? O5 Cu2 2.405(8) 1_455 ? O6 C12 1.265(14) . ? O7 C13 1.269(14) . ? O8 C13 1.221(13) . ? O9 C20 1.171(15) . ? O9 Cu3 2.394(8) 1_545 ? O10 C20 1.306(15) . ? O11 C21 1.311(14) . ? O12 C21 1.203(12) . ? O13 C28 1.266(14) . ? O13 Cu1 1.995(7) 1_545 ? O14 C28 1.249(14) . ? O15 C29 1.282(14) . ? O15 Cu4 2.400(8) 1_655 ? O16 C29 1.247(13) . ? O17 H17A 0.8500 . ? O17 H17B 0.8499 . ? O18 H18A 0.8500 . ? O18 H18B 0.8500 . ? O19 H19A 0.8500 . ? O19 H19B 0.8501 . ? O20 H20A 0.8498 . ? O20 H20B 0.8500 . ? N1 N2 1.333(11) . ? N1 C1 1.350(13) . ? N2 C3 1.364(13) . ? N3 C6 1.340(14) . ? N3 C8 1.376(14) . ? N4 C9 1.353(14) . ? N4 N5 1.367(12) . ? N4 Cu2 1.984(8) 1_455 ? N5 C11 1.317(12) . ? N6 C14 1.305(13) . ? N6 C16 1.349(14) . ? N7 N8 1.357(11) . ? N7 C17 1.371(13) . ? N7 Cu3 1.966(8) 1_545 ? N8 C19 1.385(13) . ? N9 C22 1.352(15) . ? N9 C24 1.366(16) . ? N10 C25 1.337(13) . ? N10 N11 1.346(12) . ? N10 Cu1 1.983(9) 1_545 ? N11 C27 1.345(14) . ? N11 Cu4 1.982(8) 1_655 ? N12 C30 1.283(16) . ? N12 C32 1.386(14) . ? C7 C8 1.381(17) . ? C7 N13 1.388(16) . ? C7 H7 0.9300 . ? N14 C14 1.325(14) . ? N14 C15 1.345(15) . ? N14 H14 0.8593 . ? N15 C23 1.356(15) . ? N15 C22 1.379(16) . ? N15 H15A 0.8600 . ? N16 C31 1.292(16) . ? N16 C30 1.358(16) . ? N16 H16A 0.8603 . ? C1 C2 1.383(14) . ? C1 C4 1.491(15) . ? C2 C3 1.384(16) . ? C2 H2 0.9300 . ? C3 C5 1.454(16) . ? C8 H8 0.9300 . ? N13 C6 1.265(15) . ? N13 H13 0.8600 . ? C6 H6 0.9300 . ? C9 C10 1.370(14) . ? C9 C12 1.470(16) . ? C10 C11 1.391(15) . ? C10 H10 0.9300 . ? C11 C13 1.483(14) . ? C14 H14A 0.9300 . ? C15 C16 1.352(17) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.363(14) . ? C17 C20 1.534(16) . ? C18 C19 1.350(15) . ? C18 H18 0.9300 . ? C19 C21 1.476(15) . ? C22 H22 0.9300 . ? C23 C24 1.270(18) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.344(16) . ? C25 C28 1.538(16) . ? C26 C27 1.374(15) . ? C26 H26 0.9300 . ? C27 C29 1.450(16) . ? C30 H30 0.9300 . ? C31 C32 1.364(17) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? Sr2 O21 2.431(13) . ? Sr2 O25 2.475(11) . ? Sr2 O24 2.512(16) . ? Sr2 O23 2.522(15) . ? Sr2 O27 2.530(16) . ? Sr2 O22 2.559(10) . ? Sr2 H21A 2.9528 . ? Sr2 H21B 2.9466 . ? Sr2 H33A 2.4950 . ? O21 H21A 0.8500 . ? O21 H21B 0.8501 . ? O22 H22A 0.8502 . ? O22 H22B 0.8497 . ? O23 H23A 0.8498 . ? O23 H23B 0.8499 . ? O25 H25A 0.8496 . ? O25 H25B 0.8503 . ? O27 H27A 0.8499 . ? O27 H27B 0.8500 . ? O28 H28A 0.8499 . ? O28 H28B 0.8500 . ? O29 H29A 0.8500 . ? O29 H29B 0.8500 . ? O30 H30A 0.8500 . ? O30 H30B 0.8500 . ? O31 H31A 0.8500 . ? O31 H31B 0.8500 . ? O32 H32A 0.8498 . ? O32 H32B 0.8500 . ? O24 H24A 0.8500 . ? O24 H24B 0.8501 . ? O33 H33A 0.8500 . ? O33 H33B 0.8500 . ? 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 O16 Sr1 O10 95.6(3) . . ? O16 Sr1 O6 160.9(3) . . ? O10 Sr1 O6 91.0(3) . . ? O16 Sr1 O2 90.4(3) . . ? O10 Sr1 O2 156.0(3) . . ? O6 Sr1 O2 90.8(3) . . ? O16 Sr1 O18 80.3(3) . . ? O10 Sr1 O18 70.9(3) . . ? O6 Sr1 O18 85.0(3) . . ? O2 Sr1 O18 133.1(3) . . ? O16 Sr1 O17 83.3(3) . . ? O10 Sr1 O17 135.0(3) . . ? O6 Sr1 O17 79.3(3) . . ? O2 Sr1 O17 68.7(3) . . ? O18 Sr1 O17 64.6(4) . . ? O16 Sr1 O20 126.9(3) . . ? O10 Sr1 O20 75.4(3) . . ? O6 Sr1 O20 72.2(3) . . ? O2 Sr1 O20 82.4(3) . . ? O18 Sr1 O20 138.6(3) . . ? O17 Sr1 O20 138.8(3) . . ? O16 Sr1 O19 67.7(4) . . ? O10 Sr1 O19 78.0(4) . . ? O6 Sr1 O19 131.3(4) . . ? O2 Sr1 O19 82.9(4) . . ? O18 Sr1 O19 132.4(4) . . ? O17 Sr1 O19 139.2(4) . . ? O20 Sr1 O19 59.2(4) . . ? N3 Cu1 N1 93.8(3) . . ? N3 Cu1 N10 163.9(4) . 1_565 ? N1 Cu1 N10 97.4(3) . 1_565 ? N3 Cu1 O13 89.6(3) . 1_565 ? N1 Cu1 O13 172.7(4) . 1_565 ? N10 Cu1 O13 80.6(4) 1_565 1_565 ? N3 Cu1 O1 94.4(3) . . ? N1 Cu1 O1 75.8(3) . . ? N10 Cu1 O1 99.5(3) 1_565 . ? O13 Cu1 O1 97.6(3) 1_565 . ? N6 Cu2 N4 94.0(4) . 1_655 ? N6 Cu2 O3 90.3(4) . . ? N4 Cu2 O3 171.4(4) 1_655 . ? N6 Cu2 N2 163.8(4) . . ? N4 Cu2 N2 96.5(3) 1_655 . ? O3 Cu2 N2 81.0(3) . . ? N6 Cu2 O5 93.3(4) . 1_655 ? N4 Cu2 O5 75.6(3) 1_655 1_655 ? O3 Cu2 O5 96.7(3) . 1_655 ? N2 Cu2 O5 101.2(3) . 1_655 ? N7 Cu3 N5 98.0(4) 1_565 . ? N7 Cu3 N9 92.9(4) 1_565 . ? N5 Cu3 N9 164.2(4) . . ? N7 Cu3 O7 171.9(4) 1_565 . ? N5 Cu3 O7 81.4(3) . . ? N9 Cu3 O7 89.5(3) . . ? N7 Cu3 O9 76.4(3) 1_565 1_565 ? N5 Cu3 O9 101.2(3) . 1_565 ? N9 Cu3 O9 92.5(3) . 1_565 ? O7 Cu3 O9 95.7(3) . 1_565 ? N8 Cu4 N12 164.8(4) . . ? N8 Cu4 N11 96.4(4) . 1_455 ? N12 Cu4 N11 94.1(4) . 1_455 ? N8 Cu4 O11 81.2(3) . . ? N12 Cu4 O11 89.8(4) . . ? N11 Cu4 O11 172.1(4) 1_455 . ? N8 Cu4 O15 100.6(3) . 1_455 ? N12 Cu4 O15 92.7(3) . 1_455 ? N11 Cu4 O15 75.6(3) 1_455 1_455 ? O11 Cu4 O15 97.4(3) . 1_455 ? C4 O1 Cu1 110.2(7) . . ? C4 O2 Sr1 140.7(8) . . ? C5 O3 Cu2 116.1(7) . . ? C12 O5 Cu2 108.7(7) . 1_455 ? C12 O6 Sr1 140.2(7) . . ? C13 O7 Cu3 114.5(6) . . ? C20 O9 Cu3 109.0(7) . 1_545 ? C20 O10 Sr1 137.9(8) . . ? C21 O11 Cu4 114.5(6) . . ? C28 O13 Cu1 117.0(7) . 1_545 ? C29 O15 Cu4 108.2(7) . 1_655 ? C29 O16 Sr1 152.0(8) . . ? Sr1 O17 H17A 120.2 . . ? Sr1 O17 H17B 119.8 . . ? H17A O17 H17B 120.0 . . ? Sr1 O18 H18A 120.4 . . ? Sr1 O18 H18B 119.6 . . ? H18A O18 H18B 120.0 . . ? Sr1 O19 H19A 118.9 . . ? Sr1 O19 H19B 121.2 . . ? H19A O19 H19B 120.0 . . ? Sr1 O20 H20A 120.7 . . ? Sr1 O20 H20B 119.3 . . ? H20A O20 H20B 120.0 . . ? N2 N1 C1 108.1(8) . . ? N2 N1 Cu1 132.8(7) . . ? C1 N1 Cu1 118.9(7) . . ? N1 N2 C3 109.0(8) . . ? N1 N2 Cu2 138.4(7) . . ? C3 N2 Cu2 111.1(6) . . ? C6 N3 C8 103.9(9) . . ? C6 N3 Cu1 127.3(7) . . ? C8 N3 Cu1 128.7(7) . . ? C9 N4 N5 108.4(8) . . ? C9 N4 Cu2 119.1(7) . 1_455 ? N5 N4 Cu2 132.5(7) . 1_455 ? C11 N5 N4 107.9(8) . . ? C11 N5 Cu3 113.0(7) . . ? N4 N5 Cu3 137.9(7) . . ? C14 N6 C16 105.8(10) . . ? C14 N6 Cu2 126.6(8) . . ? C16 N6 Cu2 127.6(7) . . ? N8 N7 C17 108.3(8) . . ? N8 N7 Cu3 133.1(6) . 1_545 ? C17 N7 Cu3 118.4(7) . 1_545 ? N7 N8 C19 104.7(8) . . ? N7 N8 Cu4 138.4(6) . . ? C19 N8 Cu4 114.4(6) . . ? C22 N9 C24 104.6(10) . . ? C22 N9 Cu3 130.0(8) . . ? C24 N9 Cu3 125.4(8) . . ? C25 N10 N11 106.6(9) . . ? C25 N10 Cu1 115.0(8) . 1_545 ? N11 N10 Cu1 137.5(7) . 1_545 ? C27 N11 N10 108.4(9) . . ? C27 N11 Cu4 118.8(7) . 1_655 ? N10 N11 Cu4 132.8(7) . 1_655 ? C30 N12 C32 105.0(10) . . ? C30 N12 Cu4 125.8(9) . . ? C32 N12 Cu4 128.8(7) . . ? C8 C7 N13 102.8(11) . . ? C8 C7 H7 128.6 . . ? N13 C7 H7 128.6 . . ? C14 N14 C15 105.1(9) . . ? C14 N14 H14 127.8 . . ? C15 N14 H14 127.1 . . ? C23 N15 C22 105.6(11) . . ? C23 N15 H15A 125.9 . . ? C22 N15 H15A 128.4 . . ? C31 N16 C30 107.4(10) . . ? C31 N16 H16A 127.1 . . ? C30 N16 H16A 125.4 . . ? N1 C1 C2 109.5(9) . . ? N1 C1 C4 119.4(10) . . ? C2 C1 C4 131.1(10) . . ? C1 C2 C3 105.2(10) . . ? C1 C2 H2 127.4 . . ? C3 C2 H2 127.4 . . ? N2 C3 C2 108.2(9) . . ? N2 C3 C5 115.8(10) . . ? C2 C3 C5 136.0(11) . . ? O2 C4 O1 127.2(11) . . ? O2 C4 C1 117.8(11) . . ? O1 C4 C1 115.0(9) . . ? O4 C5 O3 122.7(11) . . ? O4 C5 C3 122.4(11) . . ? O3 C5 C3 114.9(10) . . ? N3 C8 C7 110.3(11) . . ? N3 C8 H8 124.8 . . ? C7 C8 H8 124.8 . . ? C6 N13 C7 110.3(11) . . ? C6 N13 H13 124.8 . . ? C7 N13 H13 124.8 . . ? N13 C6 N3 112.6(10) . . ? N13 C6 H6 123.7 . . ? N3 C6 H6 123.7 . . ? N4 C9 C10 108.4(10) . . ? N4 C9 C12 118.8(10) . . ? C10 C9 C12 132.8(11) . . ? C9 C10 C11 105.4(10) . . ? C9 C10 H10 127.3 . . ? C11 C10 H10 127.3 . . ? N5 C11 C10 109.9(9) . . ? N5 C11 C13 115.9(10) . . ? C10 C11 C13 134.1(10) . . ? O6 C12 O5 123.9(10) . . ? O6 C12 C9 119.1(10) . . ? O5 C12 C9 117.1(10) . . ? O8 C13 O7 126.2(10) . . ? O8 C13 C11 119.1(11) . . ? O7 C13 C11 114.7(9) . . ? N6 C14 N14 112.7(9) . . ? N6 C14 H14A 123.6 . . ? N14 C14 H14A 123.6 . . ? N14 C15 C16 108.4(11) . . ? N14 C15 H15 125.8 . . ? C16 C15 H15 125.8 . . ? N6 C16 C15 107.8(11) . . ? N6 C16 H16 126.1 . . ? C15 C16 H16 126.1 . . ? C18 C17 N7 110.4(10) . . ? C18 C17 C20 134.0(11) . . ? N7 C17 C20 115.5(10) . . ? C19 C18 C17 104.2(10) . . ? C19 C18 H18 127.9 . . ? C17 C18 H18 127.9 . . ? C18 C19 N8 112.4(10) . . ? C18 C19 C21 134.3(10) . . ? N8 C19 C21 113.3(9) . . ? O9 C20 O10 129.1(11) . . ? O9 C20 C17 119.5(11) . . ? O10 C20 C17 111.4(12) . . ? O12 C21 O11 120.8(10) . . ? O12 C21 C19 124.4(11) . . ? O11 C21 C19 114.8(9) . . ? N9 C22 N15 108.7(11) . . ? N9 C22 H22 125.6 . . ? N15 C22 H22 125.6 . . ? C24 C23 N15 109.3(12) . . ? C24 C23 H23 125.4 . . ? N15 C23 H23 125.4 . . ? C23 C24 N9 111.5(12) . . ? C23 C24 H24 124.2 . . ? N9 C24 H24 124.2 . . ? N10 C25 C26 111.1(10) . . ? N10 C25 C28 112.7(10) . . ? C26 C25 C28 135.9(10) . . ? C25 C26 C27 105.0(10) . . ? C25 C26 H26 127.5 . . ? C27 C26 H26 127.5 . . ? N11 C27 C26 108.7(10) . . ? N11 C27 C29 119.6(11) . . ? C26 C27 C29 131.6(11) . . ? O14 C28 O13 128.0(10) . . ? O14 C28 C25 118.0(11) . . ? O13 C28 C25 114.0(10) . . ? O16 C29 O15 122.1(11) . . ? O16 C29 C27 120.6(12) . . ? O15 C29 C27 117.3(10) . . ? N12 C30 N16 111.7(12) . . ? N12 C30 H30 124.2 . . ? N16 C30 H30 124.2 . . ? N16 C31 C32 107.9(11) . . ? N16 C31 H31 126.1 . . ? C32 C31 H31 126.1 . . ? C31 C32 N12 107.8(10) . . ? C31 C32 H32 126.1 . . ? N12 C32 H32 126.1 . . ? O21 Sr2 O25 78.4(4) . . ? O21 Sr2 O24 102.4(5) . . ? O25 Sr2 O24 79.6(4) . . ? O21 Sr2 O23 169.3(5) . . ? O25 Sr2 O23 106.3(4) . . ? O24 Sr2 O23 69.7(5) . . ? O21 Sr2 O27 73.4(5) . . ? O25 Sr2 O27 104.7(4) . . ? O24 Sr2 O27 173.0(7) . . ? O23 Sr2 O27 113.8(5) . . ? O21 Sr2 O22 99.0(4) . . ? O25 Sr2 O22 173.5(4) . . ? O24 Sr2 O22 95.3(4) . . ? O23 Sr2 O22 75.2(4) . . ? O27 Sr2 O22 80.1(4) . . ? O21 Sr2 H21A 14.4 . . ? O25 Sr2 H21A 73.6 . . ? O24 Sr2 H21A 114.0 . . ? O23 Sr2 H21A 176.1 . . ? O27 Sr2 H21A 62.7 . . ? O22 Sr2 H21A 105.3 . . ? O21 Sr2 H21B 14.5 . . ? O25 Sr2 H21B 83.8 . . ? O24 Sr2 H21B 90.3 . . ? O23 Sr2 H21B 154.9 . . ? O27 Sr2 H21B 84.7 . . ? O22 Sr2 H21B 92.4 . . ? H21A Sr2 H21B 28.9 . . ? O21 Sr2 H33A 136.6 . . ? O25 Sr2 H33A 71.3 . . ? O24 Sr2 H33A 101.8 . . ? O23 Sr2 H33A 53.7 . . ? O27 Sr2 H33A 84.9 . . ? O22 Sr2 H33A 113.9 . . ? H21A Sr2 H33A 123.1 . . ? H21B Sr2 H33A 149.5 . . ? Sr2 O21 H21A 120.3 . . ? Sr2 O21 H21B 119.7 . . ? H21A O21 H21B 120.0 . . ? Sr2 O22 H22A 119.8 . . ? Sr2 O22 H22B 120.2 . . ? H22A O22 H22B 120.0 . . ? Sr2 O23 H23A 121.2 . . ? Sr2 O23 H23B 118.8 . . ? H23A O23 H23B 120.0 . . ? Sr2 O25 H25A 119.5 . . ? Sr2 O25 H25B 120.5 . . ? H25A O25 H25B 120.0 . . ? Sr2 O27 H27A 120.5 . . ? Sr2 O27 H27B 119.5 . . ? H27A O27 H27B 120.0 . . ? H28A O28 H28B 120.0 . . ? H29A O29 H29B 120.0 . . ? H30A O30 H30B 120.0 . . ? H31A O31 H31B 120.0 . . ? H32A O32 H32B 120.0 . . ? Sr2 O24 H24A 115.8 . . ? Sr2 O24 H24B 119.9 . . ? H24A O24 H24B 124.3 . . ? H33A O33 H33B 173.3 . . ? 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 N3 Cu1 O1 C4 -86.7(7) . . . . ? N1 Cu1 O1 C4 6.2(7) . . . . ? N10 Cu1 O1 C4 101.4(7) 1_565 . . . ? O13 Cu1 O1 C4 -176.9(7) 1_565 . . . ? O16 Sr1 O2 C4 -109.2(12) . . . . ? O10 Sr1 O2 C4 145.9(11) . . . . ? O6 Sr1 O2 C4 51.7(12) . . . . ? O18 Sr1 O2 C4 -32.3(14) . . . . ? O17 Sr1 O2 C4 -26.6(12) . . . . ? O20 Sr1 O2 C4 123.6(12) . . . . ? O19 Sr1 O2 C4 -176.7(13) . . . . ? N6 Cu2 O3 C5 -171.0(9) . . . . ? N4 Cu2 O3 C5 69(3) 1_655 . . . ? N2 Cu2 O3 C5 -4.8(9) . . . . ? O5 Cu2 O3 C5 95.6(9) 1_655 . . . ? O16 Sr1 O6 C12 -162.8(11) . . . . ? O10 Sr1 O6 C12 -52.2(12) . . . . ? O2 Sr1 O6 C12 103.8(12) . . . . ? O18 Sr1 O6 C12 -122.9(12) . . . . ? O17 Sr1 O6 C12 172.0(13) . . . . ? O20 Sr1 O6 C12 22.1(12) . . . . ? O19 Sr1 O6 C12 22.6(14) . . . . ? N7 Cu3 O7 C13 -81(3) 1_565 . . . ? N5 Cu3 O7 C13 4.6(9) . . . . ? N9 Cu3 O7 C13 171.7(9) . . . . ? O9 Cu3 O7 C13 -95.9(9) 1_565 . . . ? O16 Sr1 O10 C20 53.8(12) . . . . ? O6 Sr1 O10 C20 -108.2(12) . . . . ? O2 Sr1 O10 C20 157.6(10) . . . . ? O18 Sr1 O10 C20 -23.8(12) . . . . ? O17 Sr1 O10 C20 -32.3(14) . . . . ? O20 Sr1 O10 C20 -179.5(12) . . . . ? O19 Sr1 O10 C20 119.6(12) . . . . ? N8 Cu4 O11 C21 -6.8(8) . . . . ? N12 Cu4 O11 C21 -174.4(8) . . . . ? N11 Cu4 O11 C21 65(3) 1_455 . . . ? O15 Cu4 O11 C21 92.9(8) 1_455 . . . ? O10 Sr1 O16 C29 108.9(16) . . . . ? O6 Sr1 O16 C29 -141.3(15) . . . . ? O2 Sr1 O16 C29 -47.8(17) . . . . ? O18 Sr1 O16 C29 178.3(17) . . . . ? O17 Sr1 O16 C29 -116.4(17) . . . . ? O20 Sr1 O16 C29 32.9(18) . . . . ? O19 Sr1 O16 C29 34.3(16) . . . . ? N3 Cu1 N1 N2 -92.1(9) . . . . ? N10 Cu1 N1 N2 76.3(9) 1_565 . . . ? O13 Cu1 N1 N2 150(3) 1_565 . . . ? O1 Cu1 N1 N2 174.3(10) . . . . ? N3 Cu1 N1 C1 92.4(8) . . . . ? N10 Cu1 N1 C1 -99.2(8) 1_565 . . . ? O13 Cu1 N1 C1 -26(3) 1_565 . . . ? O1 Cu1 N1 C1 -1.2(7) . . . . ? C1 N1 N2 C3 0.0(12) . . . . ? Cu1 N1 N2 C3 -175.9(7) . . . . ? C1 N1 N2 Cu2 -164.1(8) . . . . ? Cu1 N1 N2 Cu2 20.0(16) . . . . ? N6 Cu2 N2 N1 -129.3(13) . . . . ? N4 Cu2 N2 N1 0.9(11) 1_655 . . . ? O3 Cu2 N2 N1 172.5(11) . . . . ? O5 Cu2 N2 N1 77.4(11) 1_655 . . . ? N6 Cu2 N2 C3 66.9(16) . . . . ? N4 Cu2 N2 C3 -163.0(8) 1_655 . . . ? O3 Cu2 N2 C3 8.7(7) . . . . ? O5 Cu2 N2 C3 -86.5(8) 1_655 . . . ? N1 Cu1 N3 C6 178.4(10) . . . . ? N10 Cu1 N3 C6 44.3(19) 1_565 . . . ? O13 Cu1 N3 C6 -8.0(10) 1_565 . . . ? O1 Cu1 N3 C6 -105.6(10) . . . . ? N1 Cu1 N3 C8 2.8(10) . . . . ? N10 Cu1 N3 C8 -131.3(13) 1_565 . . . ? O13 Cu1 N3 C8 176.4(10) 1_565 . . . ? O1 Cu1 N3 C8 78.8(10) . . . . ? C9 N4 N5 C11 -2.2(12) . . . . ? Cu2 N4 N5 C11 175.6(8) 1_455 . . . ? C9 N4 N5 Cu3 163.5(8) . . . . ? Cu2 N4 N5 Cu3 -18.7(16) 1_455 . . . ? N7 Cu3 N5 C11 164.8(7) 1_565 . . . ? N9 Cu3 N5 C11 -62.3(16) . . . . ? O7 Cu3 N5 C11 -7.1(7) . . . . ? O9 Cu3 N5 C11 87.1(7) 1_565 . . . ? N7 Cu3 N5 N4 -0.5(10) 1_565 . . . ? N9 Cu3 N5 N4 132.4(13) . . . . ? O7 Cu3 N5 N4 -172.3(10) . . . . ? O9 Cu3 N5 N4 -78.1(10) 1_565 . . . ? N4 Cu2 N6 C14 174.3(10) 1_655 . . . ? O3 Cu2 N6 C14 1.8(11) . . . . ? N2 Cu2 N6 C14 -55.3(18) . . . . ? O5 Cu2 N6 C14 98.5(10) 1_655 . . . ? N4 Cu2 N6 C16 -5.9(10) 1_655 . . . ? O3 Cu2 N6 C16 -178.4(10) . . . . ? N2 Cu2 N6 C16 124.6(13) . . . . ? O5 Cu2 N6 C16 -81.6(10) 1_655 . . . ? C17 N7 N8 C19 0.3(11) . . . . ? Cu3 N7 N8 C19 -174.7(8) 1_545 . . . ? C17 N7 N8 Cu4 -159.4(8) . . . . ? Cu3 N7 N8 Cu4 25.5(16) 1_545 . . . ? N12 Cu4 N8 N7 -135.3(14) . . . . ? N11 Cu4 N8 N7 -2.2(11) 1_455 . . . ? O11 Cu4 N8 N7 170.3(11) . . . . ? O15 Cu4 N8 N7 74.3(11) 1_455 . . . ? N12 Cu4 N8 C19 66.3(17) . . . . ? N11 Cu4 N8 C19 -160.6(7) 1_455 . . . ? O11 Cu4 N8 C19 11.9(7) . . . . ? O15 Cu4 N8 C19 -84.1(7) 1_455 . . . ? N7 Cu3 N9 C22 3.4(10) 1_565 . . . ? N5 Cu3 N9 C22 -130.0(14) . . . . ? O7 Cu3 N9 C22 175.7(10) . . . . ? O9 Cu3 N9 C22 80.0(10) 1_565 . . . ? N7 Cu3 N9 C24 -174.9(10) 1_565 . . . ? N5 Cu3 N9 C24 51.7(18) . . . . ? O7 Cu3 N9 C24 -2.6(10) . . . . ? O9 Cu3 N9 C24 -98.4(10) 1_565 . . . ? C25 N10 N11 C27 -4.5(12) . . . . ? Cu1 N10 N11 C27 163.7(8) 1_545 . . . ? C25 N10 N11 Cu4 173.5(9) . . . 1_655 ? Cu1 N10 N11 Cu4 -18.3(17) 1_545 . . 1_655 ? N8 Cu4 N12 C30 -45(2) . . . . ? N11 Cu4 N12 C30 -177.9(11) 1_455 . . . ? O11 Cu4 N12 C30 8.9(11) . . . . ? O15 Cu4 N12 C30 106.3(11) 1_455 . . . ? N8 Cu4 N12 C32 127.3(14) . . . . ? N11 Cu4 N12 C32 -6.0(10) 1_455 . . . ? O11 Cu4 N12 C32 -179.2(9) . . . . ? O15 Cu4 N12 C32 -81.8(9) 1_455 . . . ? N2 N1 C1 C2 0.1(12) . . . . ? Cu1 N1 C1 C2 176.7(7) . . . . ? N2 N1 C1 C4 -179.9(9) . . . . ? Cu1 N1 C1 C4 -3.4(12) . . . . ? N1 C1 C2 C3 -0.2(12) . . . . ? C4 C1 C2 C3 179.9(11) . . . . ? N1 N2 C3 C2 -0.1(12) . . . . ? Cu2 N2 C3 C2 168.6(7) . . . . ? N1 N2 C3 C5 179.8(9) . . . . ? Cu2 N2 C3 C5 -11.4(12) . . . . ? C1 C2 C3 N2 0.2(12) . . . . ? C1 C2 C3 C5 -179.8(13) . . . . ? Sr1 O2 C4 O1 8(2) . . . . ? Sr1 O2 C4 C1 -173.3(7) . . . . ? Cu1 O1 C4 O2 169.5(10) . . . . ? Cu1 O1 C4 C1 -9.2(11) . . . . ? N1 C1 C4 O2 -169.5(10) . . . . ? C2 C1 C4 O2 10.4(18) . . . . ? N1 C1 C4 O1 9.3(14) . . . . ? C2 C1 C4 O1 -170.7(11) . . . . ? Cu2 O3 C5 O4 180.0(9) . . . . ? Cu2 O3 C5 C3 -0.2(14) . . . . ? N2 C3 C5 O4 -172.2(11) . . . . ? C2 C3 C5 O4 8(2) . . . . ? N2 C3 C5 O3 8.0(16) . . . . ? C2 C3 C5 O3 -172.1(13) . . . . ? C6 N3 C8 C7 -1.9(13) . . . . ? Cu1 N3 C8 C7 174.5(8) . . . . ? N13 C7 C8 N3 2.4(13) . . . . ? C8 C7 N13 C6 -2.0(14) . . . . ? C7 N13 C6 N3 0.9(15) . . . . ? C8 N3 C6 N13 0.6(14) . . . . ? Cu1 N3 C6 N13 -175.8(8) . . . . ? N5 N4 C9 C10 2.2(13) . . . . ? Cu2 N4 C9 C10 -175.9(8) 1_455 . . . ? N5 N4 C9 C12 -178.4(10) . . . . ? Cu2 N4 C9 C12 3.5(14) 1_455 . . . ? N4 C9 C10 C11 -1.4(13) . . . . ? C12 C9 C10 C11 179.3(13) . . . . ? N4 N5 C11 C10 1.3(12) . . . . ? Cu3 N5 C11 C10 -168.4(7) . . . . ? N4 N5 C11 C13 178.1(10) . . . . ? Cu3 N5 C11 C13 8.4(13) . . . . ? C9 C10 C11 N5 0.1(13) . . . . ? C9 C10 C11 C13 -175.9(14) . . . . ? Sr1 O6 C12 O5 -11.5(19) . . . . ? Sr1 O6 C12 C9 168.3(9) . . . . ? Cu2 O5 C12 O6 -170.9(9) 1_455 . . . ? Cu2 O5 C12 C9 9.2(12) 1_455 . . . ? N4 C9 C12 O6 170.7(10) . . . . ? C10 C9 C12 O6 -10(2) . . . . ? N4 C9 C12 O5 -9.4(16) . . . . ? C10 C9 C12 O5 169.8(13) . . . . ? Cu3 O7 C13 O8 179.2(12) . . . . ? Cu3 O7 C13 C11 -1.4(14) . . . . ? N5 C11 C13 O8 174.7(12) . . . . ? C10 C11 C13 O8 -10(2) . . . . ? N5 C11 C13 O7 -4.7(16) . . . . ? C10 C11 C13 O7 171.0(12) . . . . ? C16 N6 C14 N14 -1.0(14) . . . . ? Cu2 N6 C14 N14 178.9(8) . . . . ? C15 N14 C14 N6 2.2(15) . . . . ? C14 N14 C15 C16 -2.6(14) . . . . ? C14 N6 C16 C15 -0.7(14) . . . . ? Cu2 N6 C16 C15 179.4(8) . . . . ? N14 C15 C16 N6 2.1(15) . . . . ? N8 N7 C17 C18 -0.8(13) . . . . ? Cu3 N7 C17 C18 175.1(8) 1_545 . . . ? N8 N7 C17 C20 -178.6(8) . . . . ? Cu3 N7 C17 C20 -2.7(12) 1_545 . . . ? N7 C17 C18 C19 0.9(13) . . . . ? C20 C17 C18 C19 178.1(11) . . . . ? C17 C18 C19 N8 -0.7(13) . . . . ? C17 C18 C19 C21 180.0(12) . . . . ? N7 N8 C19 C18 0.3(12) . . . . ? Cu4 N8 C19 C18 165.7(8) . . . . ? N7 N8 C19 C21 179.8(9) . . . . ? Cu4 N8 C19 C21 -14.9(11) . . . . ? Cu3 O9 C20 O10 169.9(11) 1_545 . . . ? Cu3 O9 C20 C17 -11.9(13) 1_545 . . . ? Sr1 O10 C20 O9 15(2) . . . . ? Sr1 O10 C20 C17 -163.3(7) . . . . ? C18 C17 C20 O9 -166.0(13) . . . . ? N7 C17 C20 O9 11.2(15) . . . . ? C18 C17 C20 O10 12.5(18) . . . . ? N7 C17 C20 O10 -170.3(9) . . . . ? Cu4 O11 C21 O12 -178.7(10) . . . . ? Cu4 O11 C21 C19 0.5(13) . . . . ? C18 C19 C21 O12 8(2) . . . . ? N8 C19 C21 O12 -171.5(12) . . . . ? C18 C19 C21 O11 -171.4(13) . . . . ? N8 C19 C21 O11 9.3(14) . . . . ? C24 N9 C22 N15 -4.5(14) . . . . ? Cu3 N9 C22 N15 177.0(8) . . . . ? C23 N15 C22 N9 3.4(14) . . . . ? C22 N15 C23 C24 -0.9(16) . . . . ? N15 C23 C24 N9 -1.9(17) . . . . ? C22 N9 C24 C23 4.0(15) . . . . ? Cu3 N9 C24 C23 -177.3(10) . . . . ? N11 N10 C25 C26 5.0(14) . . . . ? Cu1 N10 C25 C26 -166.2(8) 1_545 . . . ? N11 N10 C25 C28 -179.8(10) . . . . ? Cu1 N10 C25 C28 8.9(13) 1_545 . . . ? N10 C25 C26 C27 -3.6(14) . . . . ? C28 C25 C26 C27 -177.1(14) . . . . ? N10 N11 C27 C26 2.4(13) . . . . ? Cu4 N11 C27 C26 -175.9(8) 1_655 . . . ? N10 N11 C27 C29 179.4(10) . . . . ? Cu4 N11 C27 C29 1.1(14) 1_655 . . . ? C25 C26 C27 N11 0.7(14) . . . . ? C25 C26 C27 C29 -175.8(12) . . . . ? Cu1 O13 C28 O14 -179.3(12) 1_545 . . . ? Cu1 O13 C28 C25 -0.4(14) 1_545 . . . ? N10 C25 C28 O14 173.3(12) . . . . ? C26 C25 C28 O14 -13(2) . . . . ? N10 C25 C28 O13 -5.7(16) . . . . ? C26 C25 C28 O13 167.8(14) . . . . ? Sr1 O16 C29 O15 -14(2) . . . . ? Sr1 O16 C29 C27 167.5(11) . . . . ? Cu4 O15 C29 O16 -170.6(9) 1_655 . . . ? Cu4 O15 C29 C27 7.6(12) 1_655 . . . ? N11 C27 C29 O16 171.5(10) . . . . ? C26 C27 C29 O16 -12(2) . . . . ? N11 C27 C29 O15 -6.7(16) . . . . ? C26 C27 C29 O15 169.5(12) . . . . ? C32 N12 C30 N16 5.1(14) . . . . ? Cu4 N12 C30 N16 178.6(8) . . . . ? C31 N16 C30 N12 -4.3(16) . . . . ? C30 N16 C31 C32 1.4(15) . . . . ? N16 C31 C32 N12 1.6(15) . . . . ? C30 N12 C32 C31 -4.1(14) . . . . ? Cu4 N12 C32 C31 -177.3(9) . . . . ? 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 O17 H17A N15 0.85 2.49 3.277(16) 155.3 1_645 O17 H17B O21 0.85 2.20 2.967(17) 151.0 1_565 O18 H18A O9 0.85 2.20 2.738(13) 120.7 . O18 H18B O21 0.85 2.21 2.992(17) 152.2 1_565 O19 H19A O33 0.85 2.17 2.83(2) 134.7 2_654 O19 H19A O15 0.85 2.32 2.931(16) 129.0 . O19 H19A O25 0.85 2.60 3.246(19) 134.1 2_654 O19 H19B O28 0.85 2.27 3.07(2) 155.5 2_654 O20 H20A O28 0.85 2.29 3.009(17) 142.6 2_654 O20 H20A O23 0.85 2.38 2.834(18) 114.1 2_654 O20 H20B O5 0.85 2.01 2.742(13) 144.6 . N14 H14 O8 0.86 1.98 2.819(12) 167.0 2_864 N15 H15A O17 0.86 2.61 3.277(16) 135.8 1_465 N16 H16A O14 0.86 2.01 2.861(13) 171.3 2_544 O21 H21A O12 0.85 2.31 3.081(16) 151.2 4 O21 H21B O6 0.85 2.47 3.311(14) 170.3 1_545 O22 H22A O4 0.85 2.00 2.671(12) 135.2 4_565 O22 H22B O13 0.85 2.48 2.970(14) 117.3 . O23 H23A O2 0.85 2.54 3.368(17) 164.9 4_565 O23 H23B O14 0.85 2.12 2.922(18) 157.0 . O25 H25A O15 0.85 2.48 3.280(14) 157.8 4_565 O25 H25A O11 0.85 2.53 2.972(14) 113.6 4 O25 H25B O8 0.85 1.98 2.676(13) 138.4 1_545 O27 H27A O31 0.85 2.31 2.955(18) 132.7 4 O27 H27B O32 0.85 1.95 2.79(2) 173.2 1_545 O28 H28A O30 0.85 2.18 2.75(2) 124.0 . O28 H28B O20 0.85 2.34 3.009(17) 136.2 4_565 O28 H28B O19 0.85 2.49 3.07(2) 126.4 4_565 O29 H29A O28 0.85 2.37 3.22(2) 179.2 . O30 H30A O28 0.85 2.10 2.75(2) 132.9 . O30 H30B O7 0.85 2.63 3.083(15) 114.4 1_545 O31 H31B O27 0.85 2.37 2.955(18) 126.9 2_554 O32 H32A O29 0.85 1.97 2.69(2) 141.1 . O32 H32B O18 0.85 2.29 2.991(17) 139.2 . O24 H24A O28 0.85 2.11 2.95(2) 172.2 . O33 H33A O19 0.85 2.13 2.83(2) 138.9 4_565 O33 H33A O23 0.85 2.27 2.93(2) 134.9 . _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.62 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.934 _refine_diff_density_min -0.801 _refine_diff_density_rms 0.120