#------------------------------------------------------------------------------ #$Date: 2021-07-04 04:24:13 +0300 (Sun, 04 Jul 2021) $ #$Revision: 266947 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518813.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4518813 loop_ _publ_author_name 'Negro, Cristina' 'Mart\'inez P\'erez-Cejuela, H\'ector' 'Sim\'o-Alfonso, Ernesto F' 'Herrero-Mart\'inez, Jos\'e Manuel' 'Bruno, Rosaria' 'Armentano, Donatella' 'Ferrando-Soria, Jes\'us' 'Pardo, Emilio' _publ_section_title ; Highly Efficient Removal of Neonicotinoid Insecticides by Thioether-Based (Multivariate) Metal-Organic Frameworks. ; _journal_issue 24 _journal_name_full 'ACS applied materials & interfaces' _journal_page_first 28424 _journal_page_last 28432 _journal_paper_doi 10.1021/acsami.1c08833 _journal_volume 13 _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_sum 'C43 H91 Cl Cu6 N10 O39 S7 Sr' _chemical_formula_weight 2100.98 _space_group_crystal_system hexagonal _space_group_IT_number 173 _space_group_name_Hall 'P 6c' _space_group_name_H-M_alt 'P 63' _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 18.0090(8) _cell_length_b 18.0090(8) _cell_length_c 13.0756(8) _cell_measurement_reflns_used 8426 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.01 _cell_measurement_theta_min 2.25 _cell_volume 3672.6(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_unetI/netI 0.0393 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 43839 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.161 _diffrn_reflns_theta_min 2.262 _exptl_absorpt_coefficient_mu 2.761 _exptl_absorpt_correction_T_max 0.782 _exptl_absorpt_correction_T_min 0.711 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.900 _exptl_crystal_description prism _exptl_crystal_F_000 2144 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.593 _refine_diff_density_min -0.787 _refine_diff_density_rms 0.188 _refine_ls_abs_structure_details ; Flack x determined using 1450 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.41(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.575 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 194 _refine_ls_number_reflns 4918 _refine_ls_number_restraints 109 _refine_ls_restrained_S_all 5.762 _refine_ls_R_factor_all 0.0949 _refine_ls_R_factor_gt 0.0693 _refine_ls_shift/su_max 0.044 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2149 _refine_ls_wR_factor_ref 0.2274 _reflns_Friedel_coverage 0.909 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 3629 _reflns_number_total 4918 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file am1c08833_si_004.cif _cod_data_source_block METH_MECYS_TDA _cod_depositor_comments 'Adding full bibliography for 4518812--4518814.cif.' _cod_original_cell_volume 3672.6(4) _cod_database_code 4518813 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL METH_MECYS_TDA in P6(3) METH_MECYS_TDA.res created by SHELXL-2018/3 at 12:10:40 on 23-Mar-2021 CELL 0.71073 18.00900 18.00900 13.07560 90.0000 90.0000 120.0000 ZERR 2.00 0.00081 0.00081 0.00080 0.0000 0.0000 0.0000 LATT -1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -X, -Y, 0.5+Z SYMM Y, -X+Y, 0.5+Z SYMM X-Y, X, 0.5+Z SFAC C H N O Cu Sr S CL UNIT 86 182 20 78 12 2 14 2 L.S. 100 OMIT 0 2 1 OMIT -2 5 0 OMIT 0 2 -1 OMIT 0 4 0 OMIT 0 1 0 OMIT -5 7 -2 OMIT -2 4 -3 OMIT -1 2 -1 OMIT -2 10 0 OMIT 0 5 -1 OMIT 0 5 2 OMIT -4 5 1 BOND ACTA FMAP 2 PLAN 5 TEMP -173 DFIX 1.54 0.02 C2 C1S DFIX 1.54 0.02 C3S C5 C3S C4S DFIX 1.85 0.01 C1S S1 C2S S1 C4S S2 C5S S2 DFIX 1.54 C5L C6L DANG 2.5 0.01 C6L C1L C6L C4L DANG 2.5 0.01 C5L N2L DANG 2.5 0.01 C1L C6L DANG 2.5 0.01 C4L C6L DANG 2.5 0.01 C6L C9L C6L C8L REM DFIX 2.5 C3S C2L DFIX 3.0 C5L C8L DFIX 2.7 C4L C8L FLAT 0.01 C6L N2L C8L C9L FLAT 0.01 C2L C3L C1L N2L C6L REM FLAT 0.01 CL1 C5L C2L C3L DFIX 1.48 0.01 C6L N2L DANG 2.50 0.01 C6L S3 DANG 2.55 0.01 C6L C1L DANG 2.44 0.01 C4L N2L DFIX 2.50 0.01 C1 C1S DFIX 1.48 0.01 N2L C6L DFIX 1.25 C8L N3L DFIX 1.40 N3L C11L DFIX 1.0 C11L N4L DANG 2.5 C8L C11L DANG 2.40 N3L N4L DANG 2.5 N3L S3 DFIX 1.65 C2L CL1 DFIX 2.65 CL1 C3L DFIX 2.65 CL1 N1L DFIX 3.0 N3L C4L DANG 2.5 N2L N3L DANG 2.5 0.01 C6L C9L C6L C8L SIMU O1H > C6 DELU O1H > C6 SIMU 0.04 0.008 0.9 C1S > S2 EADP C1S > S2 SIMU 0.04 0.008 0.9 N1L > C6L EADP N1L > C6L SIMU 0.04 0.008 0.9 S3 > C11L EADP S3 > C11L WGHT 0.100000 FVAR 0.09827 CU1 5 1.134933 -0.418043 1.329059 11.00000 0.02715 0.04256 = 0.04051 -0.00601 -0.00729 0.01675 CU2 5 1.134764 -0.421267 1.590068 11.00000 0.02976 0.04784 = 0.04440 0.01659 0.01347 0.02036 SR1 6 1.333333 -0.333333 1.461040 10.33333 0.02292 0.02292 = 0.02745 0.00000 0.00000 0.01146 O1H 4 1.170453 -0.361532 1.458962 11.00000 0.02638 0.04133 = 0.03194 0.00358 -0.00345 0.01585 O1 4 1.232000 -0.440541 1.326327 11.00000 0.03130 0.04102 = 0.04320 -0.00865 -0.00148 0.01979 O2 4 1.022303 -0.426359 1.609573 11.00000 0.02637 0.04389 = 0.05894 0.01750 0.00418 0.01696 O3 4 1.203762 -0.284263 1.241691 11.00000 0.04225 0.05157 = 0.09050 0.03118 -0.01630 -0.00599 O4 4 1.235146 -0.442482 1.596398 11.00000 0.04519 0.05651 = 0.06688 0.02821 0.03012 0.03722 O5 4 1.020503 -0.421631 1.309859 11.00000 0.04082 0.07984 = 0.05164 -0.03124 -0.02481 0.03145 O6 4 1.292007 -0.508236 1.679795 11.00000 0.06090 0.08908 = 0.05334 0.03504 0.02230 0.05225 N1 3 1.091292 -0.507722 1.697369 11.00000 0.03926 0.07318 = 0.05248 0.03906 0.02618 0.03339 N2 3 1.097459 -0.498618 1.221020 11.00000 0.02571 0.04399 = 0.05649 -0.00863 -0.00600 0.01488 C1 1 1.229322 -0.490767 1.260053 11.00000 0.03440 0.04513 = 0.04901 -0.00989 -0.00450 0.01416 C2 1 1.151436 -0.531018 1.183800 11.00000 0.04928 0.08340 = 0.09735 -0.03630 -0.03381 0.04466 C3 1 0.976535 -0.478329 1.238591 11.00000 0.02020 0.03584 = 0.05363 -0.01194 -0.00491 0.00677 C4 1 1.230643 -0.495169 1.666412 11.00000 0.04754 0.05996 = 0.05691 0.02575 0.01917 0.04052 C5 1 1.147218 -0.542359 1.724883 11.00000 0.05332 0.06150 = 0.06770 0.03665 0.02306 0.03616 C6 1 0.982992 -0.476574 1.685434 11.00000 0.02866 0.04052 = 0.04151 0.00216 0.00651 0.01071 C1S 1 1.107126 -0.630596 1.201174 11.00000 0.43232 C2S 1 1.009127 -0.790344 1.279993 11.00000 0.43232 C3S 1 1.104783 -0.636608 1.687291 11.00000 0.43232 C4S 1 1.141418 -0.692363 1.646625 11.00000 0.43232 C5S 1 1.305083 -0.666185 1.470638 11.00000 0.43232 S1 7 1.074019 -0.679058 1.329457 11.00000 0.43232 S2 7 1.226539 -0.701434 1.577524 11.00000 0.43232 O1W 4 1.050413 -0.593545 1.471532 11.00000 0.24377 AFIX 66 N1L 3 1.202607 -0.808101 1.335314 10.33333 0.52310 C2L 1 1.137726 -0.826880 1.405725 10.33333 0.52310 C3L 1 1.052956 -0.884449 1.380433 10.33333 0.52310 C4L 1 1.033065 -0.923240 1.284727 10.33333 0.52310 C5L 1 1.097945 -0.904461 1.214315 10.33333 0.52310 C1L 1 1.182715 -0.846892 1.239607 10.33333 0.52310 AFIX 0 C6L 1 1.065129 -0.956607 1.109459 10.33333 0.52310 AFIX 55 S3 7 0.895788 -0.938672 1.105779 10.33333 2.00000 C8L 1 0.940950 -0.977462 1.147583 10.33333 2.00000 N2L 3 0.992526 -0.982738 1.068979 10.33333 2.00000 C9L 1 0.979243 -0.947208 0.978596 10.33333 2.00000 C10L 1 0.919455 -0.919974 1.001341 10.33333 2.00000 AFIX 1 N3L 3 0.878700 -1.057840 1.179430 10.33333 2.00000 N4L 3 0.741460 -1.097820 1.229120 10.33333 2.00000 C11L 1 0.806240 -1.073740 1.236560 10.33333 2.00000 CL1 8 1.152970 -0.747950 1.488260 10.33330 0.31632 AFIX 0 HKLF 4 REM METH_MECYS_TDA in P6(3) REM wR2 = 0.227431, GooF = S = 1.57454, Restrained GooF = 5.76166 for all data REM R1 = 0.069250 for 3629 Fo > 4sig(Fo) and 0.094866 for all 4918 data REM 194 parameters refined using 109 restraints END WGHT 0.1687 3.6110 REM Highest difference peak 1.593, deepest hole -0.787, 1-sigma level 0.188 Q1 1 1.3637 -0.4008 1.9161 11.00000 0.05 1.35 Q2 1 1.1809 -0.4986 1.8540 11.00000 0.05 1.27 Q3 1 1.2339 -0.3616 1.0072 11.00000 0.05 1.23 Q4 1 1.1799 -0.5114 1.0745 11.00000 0.05 1.18 Q5 1 1.0944 -0.6477 1.5380 11.00000 0.05 0.86 ; _shelx_res_checksum 56672 _shelx_hkl_file ; 0 0 1 -0.36 0.06 0 0 1 -0.29 0.13 0 0 1 -0.33 0.08 0 0 -1 -0.60 0.13 0 0 -1 -0.31 0.07 0 0 -1 -0.29 0.11 0 0 2 232.84 6.36 0 0 2 256.65 6.46 0 0 2 223.90 6.44 0 0 -2 198.94 6.41 0 0 -2 233.01 6.44 0 0 -2 205.64 6.34 0 0 3 0.72 0.49 0 0 3 0.58 0.62 0 0 3 -0.28 0.54 0 0 -3 -1.13 0.58 0 0 -3 0.09 0.51 0 0 4 62.28 2.53 0 0 4 62.99 2.29 0 0 4 65.23 2.58 0 0 -4 67.31 2.57 0 0 -4 64.25 2.50 0 0 5 -0.02 0.58 0 0 5 0.73 0.73 0 0 5 -0.48 0.68 0 0 -5 0.63 0.82 0 0 -5 -0.31 0.61 0 0 6 92.21 3.22 0 0 6 88.10 3.50 0 0 6 88.04 3.53 0 0 -6 93.45 3.50 0 0 -6 95.64 3.60 0 0 7 -0.26 0.64 0 0 7 -0.98 0.82 0 0 -7 -0.91 1.02 0 0 -7 0.94 0.69 0 0 8 938.75 26.70 0 0 8 922.90 27.12 0 0 -8 935.76 27.03 0 0 -8 1000.00 25.35 0 0 9 -0.27 0.71 0 0 9 0.07 1.01 0 0 -9 0.18 1.18 0 0 10 2.91 1.31 0 0 -10 6.49 1.59 0 0 11 -1.93 1.11 0 0 -11 0.12 1.43 0 0 -11 -0.66 1.19 0 0 12 43.04 3.12 0 0 -12 41.88 3.11 0 0 -12 41.31 3.19 0 0 13 -0.29 1.46 0 0 -13 1.19 1.70 0 0 -13 -0.91 1.56 0 0 14 54.13 3.66 0 0 -14 48.52 3.73 0 0 15 -1.42 1.59 0 0 -15 -0.60 1.99 0 0 16 25.21 3.26 0 0 -16 21.19 3.13 1 -1 -16 3.07 2.16 -1 1 16 1.87 1.99 1 -1 -15 27.21 3.24 -1 1 15 26.96 3.18 1 -1 -14 11.32 2.35 -1 1 14 7.73 2.11 1 -1 -13 1.66 1.73 -1 1 13 2.34 1.59 1 -1 -12 2.74 1.72 1 -1 -12 4.82 1.85 -1 1 12 6.69 1.85 1 -1 -11 12.65 2.05 1 -1 -11 11.39 2.03 -1 1 11 11.14 1.85 -1 1 11 13.37 1.35 1 -1 -10 1.07 1.29 1 -1 -10 0.92 1.27 -1 1 10 -1.15 1.01 -1 1 10 0.33 0.70 1 -1 -9 88.63 3.93 -1 1 9 92.57 4.00 -1 1 9 90.02 3.34 1 -1 -8 125.93 4.78 -1 1 8 125.27 4.77 -1 1 8 122.45 4.14 1 -1 -7 220.01 7.27 -1 1 7 230.56 7.39 -1 1 7 228.07 6.83 1 -1 -6 15.05 1.37 1 -1 -6 18.24 1.58 -1 1 6 16.56 1.11 -1 1 6 15.27 1.45 -1 1 6 18.54 1.57 1 -1 -5 10.92 1.11 1 -1 -5 12.06 1.22 -1 1 5 14.19 0.99 -1 1 5 12.81 1.20 -1 1 5 14.68 1.29 1 -1 -4 22.65 1.41 1 -1 -4 24.36 1.46 -1 1 4 22.10 1.41 -1 1 4 23.23 1.11 -1 1 4 18.16 1.34 1 -1 -3 230.31 6.72 -1 1 3 228.21 6.82 -1 1 3 234.65 6.73 -1 1 3 232.96 6.53 1 -1 -2 10.77 0.77 -1 1 2 9.49 0.79 -1 1 2 11.73 0.74 1 -1 0 -0.29 0.08 1 -1 0 -0.30 0.09 1 -1 0 -0.18 0.07 -1 1 0 -0.28 0.07 -1 1 0 -0.18 0.06 1 -1 2 11.03 0.85 1 -1 2 11.41 0.79 1 -1 2 11.74 0.67 1 -1 2 12.87 0.91 -1 1 -2 9.24 0.76 -1 1 -2 11.90 0.91 -1 1 -2 9.66 0.72 -1 1 -2 10.42 0.82 1 -1 3 240.92 6.93 1 -1 3 238.74 6.86 1 -1 3 229.75 6.90 -1 1 -3 236.81 6.44 -1 1 -3 225.32 6.87 -1 1 -3 229.16 6.84 -1 1 -3 240.36 6.96 1 -1 4 24.19 1.35 1 -1 4 22.36 1.52 1 -1 4 20.31 1.39 -1 1 -4 22.65 1.25 -1 1 -4 20.84 1.36 -1 1 -4 20.64 1.29 -1 1 -4 21.10 1.51 1 -1 5 16.15 1.40 1 -1 5 14.31 1.16 1 -1 5 14.37 1.29 -1 1 -5 12.79 1.37 -1 1 -5 12.80 1.20 -1 1 -5 12.58 1.07 1 -1 6 18.35 1.64 1 -1 6 16.61 1.53 1 -1 6 16.71 1.32 -1 1 -6 16.68 1.57 -1 1 -6 17.32 1.30 -1 1 -6 15.62 1.41 1 -1 7 234.28 7.47 1 -1 7 223.84 7.13 -1 1 -7 239.06 6.82 -1 1 -7 222.03 7.47 1 -1 8 128.29 4.57 1 -1 8 122.53 4.87 -1 1 -8 140.59 4.44 -1 1 -8 131.16 5.01 1 -1 9 95.71 4.08 -1 1 -9 89.77 4.08 1 -1 10 -0.70 1.17 -1 1 -10 0.58 1.32 1 -1 11 10.05 1.83 -1 1 -11 13.41 2.14 -1 1 -11 9.52 1.88 1 -1 12 5.99 1.79 -1 1 -12 4.71 1.84 -1 1 -12 5.96 1.89 1 -1 13 1.74 1.56 -1 1 -13 4.00 1.87 -1 1 -13 4.28 1.78 1 -1 14 6.78 2.09 -1 1 -14 4.43 2.05 -1 1 -14 7.76 2.27 1 -1 15 24.33 3.08 -1 1 -15 27.70 3.29 1 -1 16 5.87 2.28 -1 1 -16 4.79 2.22 2 -2 -16 -0.08 2.02 -2 2 16 -1.70 1.62 2 -2 -15 8.04 2.34 -2 2 15 4.85 2.00 2 -2 -14 -0.36 1.80 -2 2 14 0.12 1.61 2 -2 -13 2.36 1.76 -2 2 13 2.59 1.72 2 -2 -12 7.27 1.91 2 -2 -12 11.50 2.19 -2 2 12 12.21 2.04 2 -2 -11 0.39 1.29 2 -2 -11 1.60 1.52 -2 2 11 0.68 1.31 2 -2 -10 23.55 2.30 2 -2 -10 25.15 2.40 -2 2 10 20.85 1.47 -2 2 10 21.60 2.16 2 -2 -9 23.72 2.12 -2 2 9 24.75 2.18 -2 2 9 21.56 1.40 2 -2 -8 46.51 2.54 -2 2 8 51.77 2.66 -2 2 8 45.92 1.95 2 -2 -7 79.18 3.32 -2 2 7 79.06 3.39 -2 2 7 82.20 3.28 -2 2 7 80.10 2.75 2 -2 -6 2.74 0.97 -2 2 6 2.77 0.92 -2 2 6 0.80 0.82 -2 2 6 2.13 0.53 2 -2 -5 3.48 0.84 -2 2 5 2.28 0.81 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2 -4 114.37 3.56 2 -2 5 3.42 0.94 2 -2 5 2.42 0.88 2 -2 5 3.07 0.80 -2 2 -5 2.71 0.80 -2 2 -5 2.55 0.87 -2 2 -5 3.70 0.78 -2 2 -5 2.29 0.97 2 -2 6 1.65 0.99 2 -2 6 1.23 0.73 -2 2 -6 1.97 1.08 -2 2 -6 2.45 0.84 -2 2 -6 0.51 0.73 2 -2 7 75.10 3.37 2 -2 7 80.42 3.25 -2 2 -7 83.89 3.08 -2 2 -7 83.84 3.59 2 -2 8 47.77 2.63 -2 2 -8 43.04 2.69 2 -2 9 23.44 2.18 -2 2 -9 22.45 2.31 2 -2 10 20.36 2.21 -2 2 -10 21.86 2.39 2 -2 11 0.15 1.33 -2 2 -11 -0.26 1.41 -2 2 -11 -1.86 1.40 2 -2 12 11.24 2.07 -2 2 -12 11.69 2.22 -2 2 -12 11.48 2.09 2 -2 13 6.38 1.87 -2 2 -13 3.58 1.86 -2 2 -13 5.66 2.06 2 -2 14 -1.28 1.65 -2 2 -14 0.14 1.79 -2 2 -14 4.70 2.07 2 -2 15 8.53 2.28 -2 2 -15 5.92 2.26 2 -2 16 -0.26 2.02 -2 2 -16 0.50 2.03 -3 3 16 0.30 1.84 3 -3 -15 11.55 2.60 -3 3 15 12.72 2.44 3 -3 -14 2.67 1.88 -3 3 14 0.20 1.56 3 -3 -13 1.82 1.75 -3 3 13 0.61 1.45 3 -3 -12 40.09 3.11 -3 3 12 36.92 2.88 3 -3 -11 53.26 3.33 -3 3 11 51.46 3.19 3 -3 -10 19.31 2.16 3 -3 -10 18.46 2.02 -3 3 10 15.32 1.16 -3 3 10 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6.82 1.66 6 -11 -8 55.56 3.09 6 -11 -8 49.57 2.07 -6 11 8 47.36 2.17 -6 11 8 48.05 3.15 6 -11 -7 3.07 0.82 6 -11 -7 5.27 1.35 -6 11 7 3.81 0.87 -6 11 7 2.71 0.95 -6 11 7 1.46 1.18 -6 11 7 4.68 1.41 6 -11 -6 8.32 1.02 6 -11 -6 7.67 1.37 -6 11 6 7.75 1.08 -6 11 6 9.16 1.51 -6 11 6 8.16 1.02 -6 11 6 6.85 1.02 6 -11 -5 38.18 1.84 6 -11 -5 36.57 2.20 -6 11 5 39.50 2.47 -6 11 5 35.87 1.72 -6 11 5 36.09 1.96 -6 11 5 37.75 1.90 6 -11 -4 30.22 1.84 6 -11 -4 30.99 1.71 -6 11 4 28.03 1.79 -6 11 4 28.78 1.39 -6 11 4 29.66 1.77 -6 11 4 34.27 2.13 -6 11 4 27.35 1.58 6 -11 -3 177.60 5.48 6 -11 -3 173.00 5.45 6 -11 -3 176.76 5.98 -6 11 3 179.04 5.26 -6 11 3 169.15 5.90 -6 11 3 169.20 5.47 -6 11 3 173.08 5.45 -6 11 3 170.41 4.93 -6 11 3 173.31 5.77 6 -11 -2 0.25 0.78 6 -11 -2 0.36 0.80 -6 11 2 0.90 0.84 -6 11 2 1.18 0.68 -6 11 2 0.72 0.70 -6 11 2 1.37 0.66 -6 11 2 0.37 0.61 6 -11 -1 17.86 1.62 6 -11 -1 20.02 1.66 6 -11 -1 19.80 1.07 6 -11 -1 19.72 1.27 -6 11 1 17.62 1.30 -6 11 1 19.01 1.23 -6 11 1 18.98 1.27 -6 11 1 18.08 1.62 -6 11 1 20.46 1.60 6 -11 0 181.93 5.87 6 -11 0 177.51 5.81 6 -11 0 184.01 5.44 6 -11 0 176.99 5.12 -6 11 0 177.26 5.44 -6 11 0 181.04 5.76 -6 11 0 177.67 6.13 6 -11 1 17.80 1.16 6 -11 1 18.51 1.40 6 -11 1 18.17 1.47 6 -11 1 17.23 1.47 6 -11 1 21.79 1.78 -6 11 -1 16.66 1.27 -6 11 -1 19.16 1.51 -6 11 -1 20.06 1.83 6 -11 2 -0.65 0.70 6 -11 2 0.24 0.77 6 -11 2 1.54 0.96 6 -11 2 1.81 0.70 -6 11 -2 0.45 0.83 -6 11 -2 1.23 1.02 6 -11 3 169.73 5.79 6 -11 3 165.29 5.40 6 -11 3 173.82 5.57 -6 11 -3 169.56 6.08 -6 11 -3 157.34 5.72 6 -11 4 24.59 1.75 6 -11 4 26.18 2.25 -6 11 -4 27.44 2.07 -6 11 -4 30.74 2.17 6 -11 5 32.34 2.15 6 -11 5 38.13 2.46 -6 11 -5 41.55 2.66 -6 11 -5 33.60 2.54 6 -11 6 7.78 1.33 -6 11 -6 7.23 1.68 -6 11 -6 5.36 1.55 -6 11 -7 2.32 1.53 -6 11 -7 1.89 1.46 6 -11 8 50.30 2.89 -6 11 -8 52.30 3.41 -6 11 -8 49.60 3.30 6 -11 9 5.38 1.52 -6 11 -9 1.86 1.69 -6 11 -9 4.81 1.86 6 -11 10 2.18 1.48 -6 11 -10 1.59 1.76 -6 11 -10 2.81 1.77 6 -11 11 57.30 3.41 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6 -4 101.33 2.97 1 6 -4 107.04 3.95 -1 -6 5 219.51 6.50 -1 -6 5 225.02 7.15 1 6 -5 234.22 7.35 1 6 -5 217.88 7.37 1 6 -5 234.36 6.49 -1 -6 6 47.40 1.90 -1 -6 6 47.22 2.50 1 6 -6 48.73 2.69 1 6 -6 43.05 1.79 1 6 -6 50.75 2.56 -1 -6 7 67.02 2.71 -1 -6 7 74.30 3.31 1 6 -7 76.87 3.53 1 6 -7 76.63 3.37 1 6 -7 76.48 2.70 -1 -6 8 81.90 3.15 1 6 -8 77.07 3.85 1 6 -8 82.75 3.03 1 6 -8 81.05 3.59 -1 -6 9 0.12 1.00 1 6 -9 0.40 1.25 1 6 -9 0.16 1.21 1 6 -9 2.05 0.68 -1 -6 10 0.02 1.13 1 6 -10 -0.64 1.26 1 6 -10 2.59 1.62 -1 -6 11 57.34 3.10 1 6 -11 61.66 3.80 1 6 -11 57.27 3.27 -1 -6 12 6.50 1.57 1 6 -12 4.94 2.10 1 6 -12 5.42 1.69 1 6 -13 17.03 2.84 1 6 -13 17.88 2.34 1 6 -14 5.97 2.37 1 6 -15 4.05 2.49 0 -7 -15 3.43 2.22 0 7 15 0.44 2.00 0 -7 -14 1.66 2.11 0 7 14 4.15 2.08 0 -7 -13 1.18 1.83 0 7 13 3.22 1.85 0 -7 -12 49.47 3.51 0 7 12 43.42 3.47 0 -7 -11 5.51 1.86 0 7 11 7.35 1.88 0 -7 -10 38.06 2.91 0 7 10 36.52 2.81 0 -7 -9 3.26 1.44 0 7 9 4.58 1.52 0 -7 -8 101.44 4.42 0 7 8 106.42 4.68 0 -7 -7 33.89 2.38 0 7 7 39.91 2.59 0 -7 -6 13.05 1.64 0 7 6 11.46 1.59 0 -7 -5 11.39 1.46 0 7 5 11.48 1.50 0 -7 -4 528.83 14.97 0 7 4 507.73 15.35 0 7 4 530.65 13.53 0 7 4 517.97 14.40 0 -7 -3 71.35 2.97 0 7 3 73.01 2.21 0 7 3 68.26 2.71 0 7 3 72.80 2.79 0 7 3 70.30 2.90 0 7 3 68.72 2.94 0 -7 -2 26.16 1.60 0 -7 -2 27.77 1.72 0 -7 -2 20.30 1.55 0 7 2 27.01 1.57 0 7 2 24.56 1.64 0 7 2 24.93 1.17 0 7 2 27.43 1.48 0 7 2 26.32 1.44 0 7 2 26.12 1.73 0 -7 -1 37.12 1.83 0 -7 -1 37.54 1.78 0 7 1 32.36 1.76 0 7 1 34.42 1.55 0 7 1 31.06 1.71 0 7 1 33.22 1.71 0 7 1 30.01 1.67 0 7 1 31.12 1.43 0 -7 0 315.26 9.19 0 -7 0 333.91 9.09 0 7 0 311.79 9.12 0 7 0 323.33 8.98 0 7 0 324.61 9.28 0 7 0 323.53 9.04 0 7 0 314.32 8.83 0 7 0 314.62 9.57 0 7 0 319.19 9.33 0 -7 1 31.28 1.72 0 -7 1 33.40 1.81 0 7 -1 39.47 1.86 0 7 -1 36.67 1.98 0 7 -1 35.88 1.84 0 7 -1 36.59 1.77 0 -7 2 25.96 1.60 0 -7 2 26.94 1.66 0 7 -2 25.09 1.70 0 7 -2 24.06 1.52 0 7 -2 29.08 1.81 0 7 -2 27.68 1.17 0 -7 3 67.71 2.78 0 -7 3 67.07 2.83 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9 11 -1.02 1.35 2 -9 -10 14.69 2.19 -2 9 10 15.40 2.25 2 -9 -9 15.28 2.14 -2 9 9 17.19 2.21 2 -9 -8 54.06 3.12 -2 9 8 53.29 3.27 -2 9 8 54.60 3.14 2 -9 -7 9.01 1.57 -2 9 7 8.81 1.53 -2 9 7 8.99 1.51 2 -9 -6 -0.41 1.06 -2 9 6 -1.09 0.88 -2 9 6 0.16 0.88 2 -9 -5 24.12 2.02 -2 9 5 22.11 1.99 -2 9 5 24.53 1.80 2 -9 -4 255.51 7.72 -2 9 4 243.79 7.22 -2 9 4 244.66 8.01 -2 9 4 240.34 7.72 2 -9 -3 -0.06 0.88 -2 9 3 1.92 0.51 -2 9 3 1.33 0.59 -2 9 3 1.61 0.67 -2 9 3 2.31 0.74 -2 9 3 1.29 0.75 2 -9 -2 48.16 2.03 2 -9 -2 43.52 2.14 2 -9 -2 51.38 2.35 -2 9 2 43.89 2.01 -2 9 2 44.44 2.01 -2 9 2 47.59 2.19 -2 9 2 45.83 1.91 -2 9 2 46.54 1.86 2 -9 -1 35.22 1.83 2 -9 -1 37.21 1.78 -2 9 1 35.42 1.95 -2 9 1 37.78 1.69 -2 9 1 36.27 1.82 -2 9 1 36.20 1.83 -2 9 1 36.18 1.67 -2 9 1 36.34 1.75 2 -9 0 295.34 8.35 2 -9 0 292.56 8.57 -2 9 0 302.11 8.56 -2 9 0 294.40 8.66 -2 9 0 285.02 8.92 -2 9 0 296.17 8.40 -2 9 0 293.14 8.34 -2 9 0 290.15 8.39 2 -9 1 32.45 1.85 2 -9 1 36.01 1.84 2 -9 1 38.62 1.56 -2 9 -1 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1.19 1.16 -2 -6 7 4.18 0.77 -2 -6 7 3.95 1.21 2 6 -7 5.51 1.45 2 6 -7 6.18 1.23 -2 -6 8 31.09 2.21 -2 -6 8 29.99 1.72 2 6 -8 34.32 2.34 2 6 -8 30.97 2.51 -2 -6 9 3.79 1.04 -2 -6 9 1.46 1.23 2 6 -9 2.81 1.29 2 6 -9 3.22 1.59 -2 -6 10 13.44 1.51 -2 -6 10 12.56 1.91 2 6 -10 10.08 2.08 2 6 -10 12.82 1.87 -2 -6 11 3.06 1.30 -2 -6 11 4.76 1.60 2 6 -11 4.11 1.56 2 6 -11 4.52 1.95 2 6 -12 13.47 2.07 2 6 -12 12.85 2.48 2 6 -13 4.97 1.77 2 6 -13 6.12 2.20 2 6 -14 0.52 2.06 2 6 -15 4.52 2.39 -1 -7 -14 0.70 1.95 1 7 14 -1.61 1.74 -1 -7 -13 3.96 2.00 1 7 13 1.62 1.86 -1 -7 -12 11.26 2.29 1 7 12 12.72 2.45 -1 -7 -11 16.28 2.42 1 7 11 10.32 2.14 -1 -7 -10 23.64 2.60 1 7 10 22.97 2.54 -1 -7 -9 -0.48 1.31 1 7 9 -0.17 1.26 -1 -7 -8 0.58 1.27 1 7 8 1.44 1.30 -1 -7 -7 153.75 5.68 1 7 7 148.47 5.87 -1 -7 -6 12.16 1.66 1 7 6 14.13 1.75 -1 -7 -5 88.97 3.73 1 7 5 89.49 3.78 -1 -7 -4 70.25 3.08 1 7 4 66.50 3.01 1 7 4 69.35 2.03 -1 -7 -3 76.75 3.11 1 7 3 68.49 2.96 1 7 3 68.49 2.26 -1 -7 -2 102.57 3.69 -1 -7 -2 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12.59 1.98 -6 -8 9 1.43 1.56 -6 -8 9 5.93 1.78 6 8 -9 0.33 1.71 6 8 -9 3.68 1.63 -6 -8 10 1.99 1.61 -6 -8 10 2.29 1.69 6 8 -10 -2.60 1.65 6 8 -10 0.88 1.48 -6 -8 11 9.02 2.08 -6 -8 11 6.33 2.01 6 8 -11 12.85 2.57 6 8 -11 7.99 1.97 -6 -8 12 -1.22 1.61 -6 -8 12 0.92 1.71 6 8 -12 -1.80 2.22 -5 -9 -12 21.68 3.14 5 9 12 24.49 3.40 -5 -9 -11 5.93 2.25 5 9 11 2.68 2.11 -5 -9 -10 15.45 2.56 5 9 10 17.54 2.76 -5 -9 -9 6.87 2.05 5 9 9 9.61 2.20 -5 -9 -8 33.67 3.20 5 9 8 31.33 3.15 -5 -9 -7 -0.61 1.46 5 9 7 -1.75 1.32 -5 -9 -6 0.43 1.41 5 9 6 0.75 1.39 -5 -9 -5 25.50 2.58 5 9 5 20.48 2.18 5 9 4 107.38 4.48 5 9 3 19.07 1.90 -5 -9 -2 14.81 1.86 5 9 2 16.74 1.63 -5 -9 -1 7.41 1.39 -5 -9 -1 6.45 1.46 5 9 1 7.29 1.18 -5 -9 0 88.81 4.00 -5 -9 0 87.58 3.97 5 9 0 91.50 3.30 5 9 0 89.81 4.11 -5 -9 1 4.75 1.23 -5 -9 1 3.83 1.28 5 9 -1 6.11 1.46 5 9 -1 4.21 0.71 -5 -9 2 15.13 1.90 -5 -9 2 15.40 1.86 5 9 -2 19.21 2.17 -5 -9 3 20.75 2.11 -5 -9 3 19.35 2.06 5 9 -3 19.99 2.11 -5 -9 4 100.74 4.35 -5 -9 4 100.22 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6.26 2.19 6 15 1 6.17 2.13 -6 -15 0 -0.22 1.60 -6 -15 0 0.08 1.70 6 15 0 4.41 2.04 -6 -15 1 1.09 1.70 -6 -15 1 2.42 1.89 6 15 -1 5.59 2.16 -6 -15 2 2.65 1.77 -6 -15 2 1.22 1.79 6 15 -2 3.12 1.94 -6 -15 3 9.61 2.37 -6 -15 3 5.87 2.19 6 15 -3 9.09 2.41 6 15 -3 9.17 2.23 -6 -15 4 16.05 2.66 -6 -15 4 17.00 2.77 6 15 -4 13.38 2.54 6 15 -4 14.75 2.70 5 16 3 0.33 1.78 5 16 2 -0.84 1.73 -5 -16 -1 1.72 2.03 5 16 1 2.33 1.95 -5 -16 0 12.48 2.43 -5 -16 0 12.57 2.41 5 16 0 15.98 2.75 -5 -16 1 4.89 2.02 -5 -16 1 3.89 1.96 5 16 -1 5.84 2.16 -5 -16 2 -0.38 2.00 -5 -16 2 0.14 1.69 5 16 -2 2.55 1.80 5 16 -2 0.54 1.93 -5 -16 3 2.73 2.03 -5 -16 3 -0.11 1.72 5 16 -3 -0.87 1.85 5 16 -3 0.31 1.76 -4 -17 -1 1.43 2.04 4 17 1 1.40 1.88 -4 -17 0 9.89 2.44 -4 -17 0 6.77 2.05 4 17 0 9.06 2.34 -4 -17 1 0.66 1.91 -4 -17 1 -0.12 1.67 4 17 -1 -0.96 1.81 -14 -8 -1 3.50 2.01 14 8 1 1.85 1.81 -14 -8 0 0.62 1.84 14 8 0 1.54 1.72 -14 -8 1 2.86 1.94 14 8 -1 3.03 1.86 13 9 2 0.39 1.74 -13 -9 -1 1.20 1.90 13 9 1 0.61 1.69 -13 -9 0 4.39 2.12 13 9 0 1.18 1.80 -13 -9 1 0.94 1.81 13 9 -1 -0.35 1.81 -13 -9 2 1.30 1.70 -13 -9 2 0.41 1.81 13 9 -2 -2.32 1.57 12 10 2 1.78 1.97 -12 -10 -1 1.42 1.90 12 10 1 1.90 1.84 -12 -10 0 0.24 1.88 12 10 0 1.70 1.85 -12 -10 1 1.94 2.01 -12 -10 1 1.73 1.75 12 10 -1 2.45 1.82 -12 -10 2 1.39 1.94 -12 -10 2 3.48 1.83 12 10 -2 0.66 1.79 11 11 2 3.99 2.03 -11 -11 -1 3.11 2.10 11 11 1 0.23 1.78 -11 -11 0 -1.39 1.74 11 11 0 2.76 1.83 -11 -11 1 0.46 1.88 -11 -11 1 -2.52 1.44 11 11 -1 2.51 1.95 -11 -11 2 4.67 2.15 -11 -11 2 3.10 1.89 11 11 -2 3.02 1.94 10 12 2 -0.39 1.70 -10 -12 -1 2.12 2.03 10 12 1 -0.07 1.73 -10 -12 0 -0.94 1.63 10 12 0 -0.85 1.77 -10 -12 1 -0.22 1.80 -10 -12 1 2.57 1.78 10 12 -1 -1.38 1.70 -10 -12 2 -1.39 1.62 -10 -12 2 -3.34 1.83 10 12 -2 0.04 1.82 9 13 2 -2.30 1.74 -9 -13 -1 0.53 1.93 9 13 1 3.42 1.94 -9 -13 0 -0.01 1.66 -9 -13 0 0.47 1.83 9 13 0 0.89 1.83 -9 -13 1 2.99 1.87 -9 -13 1 3.73 2.12 9 13 -1 2.73 2.07 -9 -13 2 1.14 2.00 -9 -13 2 0.91 1.70 9 13 -2 -0.23 1.86 -8 -14 -1 1.21 1.93 8 14 1 2.92 1.97 -8 -14 0 -0.08 1.63 -8 -14 0 4.34 2.01 8 14 0 1.55 1.99 -8 -14 1 0.79 1.71 -8 -14 1 1.27 1.99 8 14 -1 -0.17 1.78 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 23900 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 1.13493(15) -0.41804(14) 1.3291(2) 0.0370(7) Uani 1 1 d . . . . . Cu2 Cu 1.13476(15) -0.42127(14) 1.5901(2) 0.0402(8) Uani 1 1 d . . . . . Sr1 Sr 1.333333 -0.333333 1.4610(4) 0.0244(4) Uani 1 3 d S T P . . O1H O 1.1705(4) -0.3615(4) 1.4590(14) 0.0337(14) Uani 1 1 d . . . . . O1 O 1.2320(7) -0.4405(8) 1.3263(11) 0.038(3) Uani 1 1 d . U . . . O2 O 1.0223(8) -0.4264(8) 1.6096(11) 0.043(4) Uani 1 1 d . U . . . O3 O 1.2038(9) -0.2843(10) 1.2417(14) 0.075(6) Uani 1 1 d . . . . . O4 O 1.2351(8) -0.4425(9) 1.5964(12) 0.051(4) Uani 1 1 d . U . . . O5 O 1.0205(9) -0.4216(11) 1.3099(12) 0.057(4) Uani 1 1 d . U . . . O6 O 1.2920(10) -0.5082(10) 1.6798(12) 0.061(4) Uani 1 1 d . U . . . N1 N 1.0913(11) -0.5077(12) 1.6974(14) 0.053(5) Uani 1 1 d . U . . . N2 N 1.0975(10) -0.4986(10) 1.2210(14) 0.043(4) Uani 1 1 d . U . . . C1 C 1.2293(13) -0.4908(14) 1.2601(19) 0.045(5) Uani 1 1 d D U . . . C2 C 1.1514(16) -0.5310(16) 1.184(2) 0.072(7) Uani 1 1 d D U . . . C3 C 0.9765(12) -0.4783(13) 1.239(2) 0.040(5) Uani 1 1 d . U . . . C4 C 1.2306(13) -0.4952(15) 1.666(2) 0.049(5) Uani 1 1 d . U . . . C5 C 1.1472(16) -0.5424(15) 1.725(2) 0.058(5) Uani 1 1 d D U . . . C6 C 0.9830(13) -0.4766(13) 1.6854(18) 0.040(5) Uani 1 1 d . U . . . C1S C 1.107(3) -0.6306(19) 1.201(3) 0.432(11) Uiso 1 1 d D . . . . C2S C 1.009(7) -0.790(3) 1.280(7) 0.432(11) Uiso 1 1 d D . . . . C3S C 1.105(6) -0.637(3) 1.687(8) 0.432(11) Uiso 1 1 d D . . . . C4S C 1.141(5) -0.692(6) 1.647(8) 0.432(11) Uiso 1 1 d D . . . . C5S C 1.305(5) -0.666(6) 1.471(6) 0.432(11) Uiso 1 1 d D . . . . S1 S 1.074(2) -0.679(2) 1.329(3) 0.432(11) Uiso 1 1 d D . . . . S2 S 1.227(2) -0.701(2) 1.578(3) 0.432(11) Uiso 1 1 d D . . . . O1W O 1.0504(19) -0.5935(19) 1.472(4) 0.244(13) Uiso 1 1 d . . . . . N1L N 1.2026(17) -0.808(4) 1.335(5) 0.52(9) Uiso 0.3333 1 d DG . P . . C2L C 1.1377(19) -0.827(3) 1.406(4) 0.52(9) Uiso 0.3333 1 d DG . P . . C3L C 1.0530(19) -0.884(3) 1.380(4) 0.52(9) Uiso 0.3333 1 d DG . P . . C4L C 1.0331(18) -0.9232(18) 1.285(3) 0.52(9) Uiso 0.3333 1 d DG . P . . C5L C 1.098(2) -0.904(3) 1.214(3) 0.52(9) Uiso 0.3333 1 d DG . P . . C1L C 1.1827(18) -0.847(4) 1.240(4) 0.52(9) Uiso 0.3333 1 d DG . P . . C6L C 1.065(3) -0.957(4) 1.109(3) 0.52(9) Uiso 0.3333 1 d D . P . . S3 S 0.896(3) -0.939(3) 1.106(6) 2.0(6) Uiso 0.3333 1 d DG . P . . C8L C 0.941(2) -0.977(2) 1.148(3) 2.0(6) Uiso 0.3333 1 d DG . P . . N2L N 0.993(3) -0.983(4) 1.069(3) 2.0(6) Uiso 0.3333 1 d DG . P . . C9L C 0.979(4) -0.947(5) 0.979(3) 2.0(6) Uiso 0.3333 1 d DG . P . . C10L C 0.919(5) -0.920(4) 1.001(6) 2.0(6) Uiso 0.3333 1 d G . P . . N3L N 0.878700 -1.057840 1.179430 2.000 Uiso 0.3333 1 d D . P . . N4L N 0.741460 -1.097820 1.229120 2.000 Uiso 0.3333 1 d D . P . . C11L C 0.806240 -1.073740 1.236560 2.000 Uiso 0.3333 1 d D . P . . Cl1 Cl 1.152970 -0.747950 1.488260 0.316 Uiso 0.3333 1 d D . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0271(13) 0.0426(15) 0.0405(19) -0.0060(13) -0.0073(13) 0.0168(11) Cu2 0.0298(14) 0.0478(16) 0.044(2) 0.0166(14) 0.0135(14) 0.0204(12) Sr1 0.0229(5) 0.0229(5) 0.0274(8) 0.000 0.000 0.0115(2) O1H 0.026(3) 0.041(4) 0.032(4) 0.004(9) -0.003(8) 0.016(3) O1 0.031(6) 0.041(7) 0.043(8) -0.009(6) -0.001(6) 0.020(6) O2 0.026(6) 0.044(7) 0.059(10) 0.017(6) 0.004(6) 0.017(6) O3 0.042(9) 0.052(9) 0.090(14) 0.031(9) -0.016(8) -0.006(7) O4 0.045(8) 0.057(8) 0.067(11) 0.028(8) 0.030(8) 0.037(7) O5 0.041(8) 0.080(10) 0.052(10) -0.031(8) -0.025(7) 0.031(8) O6 0.061(9) 0.089(11) 0.053(10) 0.035(9) 0.022(8) 0.052(8) N1 0.039(9) 0.073(12) 0.052(12) 0.039(9) 0.026(8) 0.033(9) N2 0.026(7) 0.044(9) 0.056(12) -0.009(8) -0.006(7) 0.015(7) C1 0.034(9) 0.045(11) 0.049(13) -0.010(9) -0.004(8) 0.014(8) C2 0.049(11) 0.083(15) 0.097(18) -0.036(12) -0.034(11) 0.045(11) C3 0.020(9) 0.036(11) 0.054(13) -0.012(9) -0.005(9) 0.007(8) C4 0.048(10) 0.060(12) 0.057(13) 0.026(10) 0.019(9) 0.041(10) C5 0.053(10) 0.061(12) 0.068(13) 0.037(10) 0.023(9) 0.036(9) C6 0.029(10) 0.041(11) 0.042(12) 0.002(8) 0.007(8) 0.011(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Cu1 O1H 164.8(6) . . ? N2 Cu1 O1 80.9(7) . . ? O1H Cu1 O1 91.7(5) . . ? N2 Cu1 O5 85.2(7) . . ? O1H Cu1 O5 100.9(5) . . ? O1 Cu1 O5 165.7(6) . . ? N2 Cu1 O3 102.9(8) . . ? O1H Cu1 O3 91.2(5) . . ? O1 Cu1 O3 97.6(6) . . ? O5 Cu1 O3 88.8(7) . . ? N2 Cu1 Sr1 126.1(5) . . ? O1H Cu1 Sr1 49.1(2) . . ? O1 Cu1 Sr1 45.3(4) . . ? O5 Cu1 Sr1 148.7(4) . . ? O3 Cu1 Sr1 84.0(4) . . ? O1H Cu2 N1 164.4(7) . . ? O1H Cu2 O2 100.6(5) . . ? N1 Cu2 O2 83.0(7) . . ? O1H Cu2 O4 93.5(5) . . ? N1 Cu2 O4 81.9(7) . . ? O2 Cu2 O4 164.8(6) . . ? O1H Cu2 O6 91.7(5) . 3_865 ? N1 Cu2 O6 103.7(8) . 3_865 ? O2 Cu2 O6 88.4(5) . 3_865 ? O4 Cu2 O6 96.8(6) . 3_865 ? O1H Cu2 Sr1 49.73(19) . . ? N1 Cu2 Sr1 128.0(5) . . ? O2 Cu2 Sr1 149.0(4) . . ? O4 Cu2 Sr1 46.0(4) . . ? O6 Cu2 Sr1 84.4(3) 3_865 . ? O4 Sr1 O4 78.1(6) . 3_865 ? O4 Sr1 O4 78.1(6) . 2_635 ? O4 Sr1 O4 78.1(6) 3_865 2_635 ? O4 Sr1 O1 138.9(5) . 3_865 ? O4 Sr1 O1 86.5(3) 3_865 3_865 ? O4 Sr1 O1 135.6(5) 2_635 3_865 ? O4 Sr1 O1 86.5(3) . . ? O4 Sr1 O1 135.6(5) 3_865 . ? O4 Sr1 O1 138.9(5) 2_635 . ? O1 Sr1 O1 78.4(4) 3_865 . ? O4 Sr1 O1 135.6(5) . 2_635 ? O4 Sr1 O1 138.9(5) 3_865 2_635 ? O4 Sr1 O1 86.5(3) 2_635 2_635 ? O1 Sr1 O1 78.4(5) 3_865 2_635 ? O1 Sr1 O1 78.4(4) . 2_635 ? O4 Sr1 O1H 66.4(4) . . ? O4 Sr1 O1H 71.9(4) 3_865 . ? O4 Sr1 O1H 137.1(5) 2_635 . ? O1 Sr1 O1H 72.7(4) 3_865 . ? O1 Sr1 O1H 63.8(4) . . ? O1 Sr1 O1H 135.9(5) 2_635 . ? O4 Sr1 O1H 137.1(5) . 3_865 ? O4 Sr1 O1H 66.4(4) 3_865 3_865 ? O4 Sr1 O1H 71.9(4) 2_635 3_865 ? O1 Sr1 O1H 63.8(4) 3_865 3_865 ? O1 Sr1 O1H 135.9(5) . 3_865 ? O1 Sr1 O1H 72.7(4) 2_635 3_865 ? O1H Sr1 O1H 119.990(19) . 3_865 ? O4 Sr1 O1H 71.9(4) . 2_635 ? O4 Sr1 O1H 137.1(5) 3_865 2_635 ? O4 Sr1 O1H 66.4(4) 2_635 2_635 ? O1 Sr1 O1H 135.9(5) 3_865 2_635 ? O1 Sr1 O1H 72.7(4) . 2_635 ? O1 Sr1 O1H 63.8(4) 2_635 2_635 ? O1H Sr1 O1H 119.99(2) . 2_635 ? O1H Sr1 O1H 119.990(18) 3_865 2_635 ? O4 Sr1 Cu2 34.5(3) . . ? O4 Sr1 Cu2 64.7(3) 3_865 . ? O4 Sr1 Cu2 105.6(4) 2_635 . ? O1 Sr1 Cu2 104.7(3) 3_865 . ? O1 Sr1 Cu2 79.1(3) . . ? O1 Sr1 Cu2 156.2(3) 2_635 . ? O1H Sr1 Cu2 33.3(3) . . ? O1H Sr1 Cu2 130.3(2) 3_865 . ? O1H Sr1 Cu2 101.8(2) 2_635 . ? O4 Sr1 Cu2 105.6(4) . 3_865 ? O4 Sr1 Cu2 34.5(3) 3_865 3_865 ? O4 Sr1 Cu2 64.7(3) 2_635 3_865 ? O1 Sr1 Cu2 79.1(3) 3_865 3_865 ? O1 Sr1 Cu2 156.2(3) . 3_865 ? O1 Sr1 Cu2 104.7(3) 2_635 3_865 ? O1H Sr1 Cu2 101.8(2) . 3_865 ? O1H Sr1 Cu2 33.3(3) 3_865 3_865 ? O1H Sr1 Cu2 130.3(2) 2_635 3_865 ? Cu2 Sr1 Cu2 99.08(11) . 3_865 ? O4 Sr1 Cu2 64.7(3) . 2_635 ? O4 Sr1 Cu2 105.6(4) 3_865 2_635 ? O4 Sr1 Cu2 34.5(3) 2_635 2_635 ? O1 Sr1 Cu2 156.2(3) 3_865 2_635 ? O1 Sr1 Cu2 104.7(3) . 2_635 ? O1 Sr1 Cu2 79.1(3) 2_635 2_635 ? O1H Sr1 Cu2 130.3(2) . 2_635 ? O1H Sr1 Cu2 101.8(2) 3_865 2_635 ? O1H Sr1 Cu2 33.3(3) 2_635 2_635 ? Cu2 Sr1 Cu2 99.08(11) . 2_635 ? Cu2 Sr1 Cu2 99.08(11) 3_865 2_635 ? Cu2 O1H Cu1 123.7(3) . . ? Cu2 O1H Sr1 97.0(4) . . ? Cu1 O1H Sr1 98.7(5) . . ? C1 O1 Cu1 116.5(14) . . ? C1 O1 Sr1 141.4(12) . . ? Cu1 O1 Sr1 101.6(5) . . ? C6 O2 Cu2 108.6(12) . . ? C1 O3 Cu1 121.3(14) 3_865 . ? C4 O4 Cu2 115.7(12) . . ? C4 O4 Sr1 144.5(12) . . ? Cu2 O4 Sr1 99.5(5) . . ? C3 O5 Cu1 108.5(13) . . ? C4 O6 Cu2 126.3(14) . 2_635 ? C3 N1 C5 128.5(19) 4_745 . ? C3 N1 Cu2 115.9(15) 4_745 . ? C5 N1 Cu2 115.4(14) . . ? C6 N2 C2 124.8(19) 4_744 . ? C6 N2 Cu1 114.7(15) 4_744 . ? C2 N2 Cu1 120.5(15) . . ? O1 C1 O3 128(2) . 2_635 ? O1 C1 C2 119(2) . . ? O3 C1 C2 113(2) 2_635 . ? N2 C2 C1S 111(4) . . ? N2 C2 C1 103(2) . . ? C1S C2 C1 105(2) . . ? N1 C3 O5 128(2) 4_744 . ? N1 C3 C6 112.6(15) 4_744 4_744 ? O5 C3 C6 118.7(13) . 4_744 ? O6 C4 O4 120.0(19) . . ? O6 C4 C5 123(2) . . ? O4 C4 C5 116.8(18) . . ? N1 C5 C4 109.7(17) . . ? N1 C5 C3S 109(4) . . ? C4 C5 C3S 105(4) . . ? O2 C6 N2 128(2) . 4_745 ? O2 C6 C3 119.3(13) . 4_745 ? N2 C6 C3 112.7(14) 4_745 4_745 ? C2 C1S S1 122(3) . . ? C5 C3S C4S 133(8) . . ? C3S C4S S2 150(9) . . ? S2 C5S Cl1 43(2) . . ? C1S S1 C2S 94(3) . . ? Cl1 S2 C4S 84(4) . . ? Cl1 S2 C5S 86(4) . . ? C4S S2 C5S 149(5) . . ? Cl1 S2 S3 53.7(15) . 5_765 ? C4S S2 S3 55(4) . 5_765 ? C5S S2 S3 135(4) . 5_765 ? C2L N1L C1L 120.0 . . ? C2L N1L C11L 83.6(15) . 3_855 ? C1L N1L C11L 54.2(16) . 3_855 ? N1L C2L C3L 120.0 . . ? N1L C2L C10L 168(3) . 5_765 ? C3L C2L C10L 71(2) . 5_765 ? N1L C2L Cl1 117.0(18) . . ? C3L C2L Cl1 115.7(14) . . ? C10L C2L Cl1 55(3) 5_765 . ? N1L C2L C9L 137.1(16) . 5_765 ? C3L C2L C9L 50.2(19) . 5_765 ? C10L C2L C9L 46.5(13) 5_765 5_765 ? Cl1 C2L C9L 101(2) . 5_765 ? C2L C3L C4L 120.0 . . ? C2L C3L C9L 84(3) . 5_765 ? C4L C3L C9L 125.9(16) . 5_765 ? C2L C3L C10L 59(3) . 5_765 ? C4L C3L C10L 177(2) . 5_765 ? C9L C3L C10L 51.6(11) 5_765 5_765 ? C5L C4L C3L 120.0 . . ? C5L C4L N3L 41(2) . 3_855 ? C3L C4L N3L 127.2(14) . 3_855 ? C5L C4L C11L 54.1(17) . 3_855 ? C3L C4L C11L 83.4(17) . 3_855 ? N3L C4L C11L 44.4(9) 3_855 3_855 ? N3L C5L C8L 83(5) 3_855 3_855 ? N3L C5L C4L 78(2) 3_855 . ? C8L C5L C4L 118(5) 3_855 . ? N3L C5L C1L 116.5(11) 3_855 . ? C8L C5L C1L 122(5) 3_855 . ? C4L C5L C1L 120.0 . . ? N3L C5L C6L 76(3) 3_855 . ? C8L C5L C6L 7(7) 3_855 . ? C4L C5L C6L 114.0(3) . . ? C1L C5L C6L 126.0(2) . . ? N3L C5L C11L 58(2) 3_855 3_855 ? C8L C5L C11L 132(5) 3_855 3_855 ? C4L C5L C11L 82.3(17) . 3_855 ? C1L C5L C11L 64.4(18) . 3_855 ? C6L C5L C11L 127(2) . 3_855 ? N3L C5L S3 98(4) 3_855 3_855 ? C8L C5L S3 51(3) 3_855 3_855 ? C4L C5L S3 168(2) . 3_855 ? C1L C5L S3 72(2) . 3_855 ? C6L C5L S3 54(2) . 3_855 ? C11L C5L S3 105(3) 3_855 3_855 ? C5L C1L N1L 120.0 . . ? C5L C1L C11L 65.1(7) . 3_855 ? N1L C1L C11L 82(2) . 3_855 ? C5L C1L S3 65(4) . 3_855 ? N1L C1L S3 175(4) . 3_855 ? C11L C1L S3 101(5) 3_855 3_855 ? C8L C6L N2L 158(10) 3_855 3_855 ? C8L C6L N2L 137(10) 3_855 . ? N2L C6L N2L 31(10) 3_855 . ? C8L C6L N2L 141(7) 3_855 2_525 ? N2L C6L N2L 17(5) 3_855 2_525 ? N2L C6L N2L 28(5) . 2_525 ? C8L C6L S3 64(8) 3_855 3_855 ? N2L C6L S3 138(8) 3_855 3_855 ? N2L C6L S3 149(3) . 3_855 ? N2L C6L S3 154(4) 2_525 3_855 ? C8L C6L C5L 12(10) 3_855 . ? N2L C6L C5L 152(7) 3_855 . ? N2L C6L C5L 126.0(5) . . ? N2L C6L C5L 136.1(17) 2_525 . ? S3 C6L C5L 70(2) 3_855 . ? C8L C6L N3L 49(10) 3_855 3_855 ? N2L C6L N3L 126(10) 3_855 3_855 ? N2L C6L N3L 95.2(17) . 3_855 ? N2L C6L N3L 117(5) 2_525 3_855 ? S3 C6L N3L 86(4) 3_855 3_855 ? C5L C6L N3L 37(2) . 3_855 ? C8L C6L C6L 119(5) 3_855 3_855 ? N2L C6L C6L 40(3) 3_855 3_855 ? N2L C6L C6L 54(4) . 3_855 ? N2L C6L C6L 28.9(16) 2_525 3_855 ? S3 C6L C6L 146(9) 3_855 3_855 ? C5L C6L C6L 120.4(8) . 3_855 ? N3L C6L C6L 123(3) 3_855 3_855 ? C8L C6L C6L 110(10) 3_855 2_525 ? N2L C6L C6L 55(6) 3_855 2_525 ? N2L C6L C6L 27(3) . 2_525 ? N2L C6L C6L 44.2(19) 2_525 2_525 ? S3 C6L C6L 154(9) 3_855 2_525 ? C5L C6L C6L 100(3) . 2_525 ? N3L C6L C6L 73(5) 3_855 2_525 ? C6L C6L C6L 59.998(5) 3_855 2_525 ? C8L C6L C9L 149(10) 3_855 3_855 ? N2L C6L C9L 51.8(16) 3_855 3_855 ? N2L C6L C9L 73(6) . 3_855 ? N2L C6L C9L 68(4) 2_525 3_855 ? S3 C6L C9L 86(6) 3_855 3_855 ? C5L C6L C9L 155(4) . 3_855 ? N3L C6L C9L 139(6) 3_855 3_855 ? C6L C6L C9L 83(2) 3_855 3_855 ? C6L C6L C9L 99(5) 2_525 3_855 ? C8L C6L C8L 105(5) 3_855 2_525 ? N2L C6L C8L 56(5) 3_855 2_525 ? N2L C6L C8L 67(2) . 2_525 ? N2L C6L C8L 44(4) 2_525 2_525 ? S3 C6L C8L 139(5) 3_855 2_525 ? C5L C6L C8L 106.9(7) . 2_525 ? N3L C6L C8L 117(3) 3_855 2_525 ? C6L C6L C8L 15(3) 3_855 2_525 ? C6L C6L C8L 67(4) 2_525 2_525 ? C9L C6L C8L 95(2) 3_855 2_525 ? C8L S3 C10L 108.0 . . ? C8L S3 C6L 21.3(10) . 2_525 ? C10L S3 C6L 86.7(9) . 2_525 ? C8L S3 C5L 34.7(15) . 2_525 ? C10L S3 C5L 141.5(19) . 2_525 ? C6L S3 C5L 55.5(18) 2_525 2_525 ? C8L S3 C1L 78.0(19) . 2_525 ? C10L S3 C1L 171.5(18) . 2_525 ? C6L S3 C1L 99(2) 2_525 2_525 ? C5L S3 C1L 43.6(5) 2_525 2_525 ? C8L S3 Cl1 144(4) . 6_434 ? C10L S3 Cl1 43(4) . 6_434 ? C6L S3 Cl1 125(4) 2_525 6_434 ? C5L S3 Cl1 170(4) 2_525 6_434 ? C1L S3 Cl1 134(5) 2_525 6_434 ? C8L S3 C9L 72.0 . . ? C10L S3 C9L 36.0 . . ? C6L S3 C9L 50.7(8) 2_525 . ? C5L S3 C9L 106.0(18) 2_525 . ? C1L S3 C9L 149(2) 2_525 . ? Cl1 S3 C9L 76(4) 6_434 . ? C8L S3 S2 136.0(18) . 6_434 ? C10L S3 S2 75(4) . 6_434 ? C6L S3 S2 132(2) 2_525 6_434 ? C5L S3 S2 134(4) 2_525 6_434 ? C1L S3 S2 105(4) 2_525 6_434 ? Cl1 S3 S2 36.7(12) 6_434 6_434 ? C9L S3 S2 101(4) . 6_434 ? C6L C8L C5L 161(10) 2_525 2_525 ? C6L C8L N3L 113(10) 2_525 . ? C5L C8L N3L 49(3) 2_525 . ? C6L C8L S3 95(8) 2_525 . ? C5L C8L S3 94(4) 2_525 . ? N3L C8L S3 106(2) . . ? C6L C8L N2L 14(7) 2_525 . ? C5L C8L N2L 154(5) 2_525 . ? N3L C8L N2L 111(2) . . ? S3 C8L N2L 108.0 . . ? C6L C8L N2L 30(8) 2_525 2_525 ? C5L C8L N2L 133(7) 2_525 2_525 ? N3L C8L N2L 89(5) . 2_525 ? S3 C8L N2L 121(2) . 2_525 ? N2L C8L N2L 23(4) . 2_525 ? C6L C8L N2L 28(6) 2_525 3_855 ? C5L C8L N2L 142(5) 2_525 3_855 ? N3L C8L N2L 107(2) . 3_855 ? S3 C8L N2L 123(2) . 3_855 ? N2L C8L N2L 15(2) . 3_855 ? N2L C8L N2L 20(3) 2_525 3_855 ? C6L C8L C6L 55(10) 2_525 3_855 ? C5L C8L C6L 109(4) 2_525 3_855 ? N3L C8L C6L 71.0(13) . 3_855 ? S3 C8L C6L 140.3(18) . 3_855 ? N2L C8L C6L 45.5(14) . 3_855 ? N2L C8L C6L 25(3) 2_525 3_855 ? N2L C8L C6L 37(2) 3_855 3_855 ? N2L N2L N2L 60.0 2_525 3_855 ? N2L N2L C6L 108(8) 2_525 2_525 ? N2L N2L C6L 142(3) 3_855 2_525 ? N2L N2L C6L 93(5) 2_525 . ? N2L N2L C6L 41(4) 3_855 . ? C6L N2L C6L 113(4) 2_525 . ? N2L N2L C6L 21.4(10) 2_525 3_855 ? N2L N2L C6L 59(5) 3_855 3_855 ? C6L N2L C6L 96(3) 2_525 3_855 ? C6L N2L C6L 81(4) . 3_855 ? N2L N2L C8L 105(4) 2_525 . ? N2L N2L C8L 133.1(7) 3_855 . ? C6L N2L C8L 9(3) 2_525 . ? C6L N2L C8L 105.2(3) . . ? C6L N2L C8L 91(3) 3_855 . ? N2L N2L C9L 119.3(17) 2_525 . ? N2L N2L C9L 118.1(19) 3_855 . ? C6L N2L C9L 99(4) 2_525 . ? C6L N2L C9L 123.8(3) . . ? C6L N2L C9L 140.3(16) 3_855 . ? C8L N2L C9L 108.0 . . ? N2L N2L C8L 99(4) 2_525 3_855 ? N2L N2L C8L 53(5) 3_855 3_855 ? C6L N2L C8L 100(7) 2_525 3_855 ? C6L N2L C8L 13(3) . 3_855 ? C6L N2L C8L 83(5) 3_855 3_855 ? C8L N2L C8L 92(3) . 3_855 ? C9L N2L C8L 128.9(17) . 3_855 ? N2L N2L C9L 43(4) 2_525 2_525 ? N2L N2L C9L 80(3) 3_855 2_525 ? C6L N2L C9L 117(8) 2_525 2_525 ? C6L N2L C9L 121(3) . 2_525 ? C6L N2L C9L 64(3) 3_855 2_525 ? C8L N2L C9L 121(2) . 2_525 ? C9L N2L C9L 77(4) . 2_525 ? C8L N2L C9L 132(6) 3_855 2_525 ? N2L N2L C9L 79(3) 2_525 3_855 ? N2L N2L C9L 42(5) 3_855 3_855 ? C6L N2L C9L 173(10) 2_525 3_855 ? C6L N2L C9L 67(4) . 3_855 ? C6L N2L C9L 90(7) 3_855 3_855 ? C8L N2L C9L 172(3) . 3_855 ? C9L N2L C9L 76(5) . 3_855 ? C8L N2L C9L 80(6) 3_855 3_855 ? C9L N2L C9L 67.3(14) 2_525 3_855 ? N2L N2L C8L 32.1(19) 2_525 2_525 ? N2L N2L C8L 61(3) 3_855 2_525 ? C6L N2L C8L 90(5) 2_525 2_525 ? C6L N2L C8L 76(2) . 2_525 ? C6L N2L C8L 10.7(18) 3_855 2_525 ? C8L N2L C8L 83(2) . 2_525 ? C9L N2L C8L 150.5(16) . 2_525 ? C8L N2L C8L 76.1(2) 3_855 2_525 ? C9L N2L C8L 74(6) 2_525 2_525 ? C9L N2L C8L 97(4) 3_855 2_525 ? C10L C9L N2L 108.0 . . ? C10L C9L C3L 73(3) . 6_434 ? N2L C9L C3L 157(6) . 6_434 ? C10L C9L N2L 127(3) . 3_855 ? N2L C9L N2L 19(3) . 3_855 ? C3L C9L N2L 153(7) 6_434 3_855 ? C10L C9L C6L 79(3) . 2_525 ? N2L C9L C6L 29(3) . 2_525 ? C3L C9L C6L 142(4) 6_434 2_525 ? N2L C9L C6L 47.8(19) 3_855 2_525 ? C10L C9L N2L 116(2) . 2_525 ? N2L C9L N2L 19(3) . 2_525 ? C3L C9L N2L 139(9) 6_434 2_525 ? N2L C9L N2L 21(3) 3_855 2_525 ? C6L C9L N2L 40.6(14) 2_525 2_525 ? C10L C9L C9L 123(2) . 2_525 ? N2L C9L C9L 61.1(7) . 2_525 ? C3L C9L C9L 98(6) 6_434 2_525 ? N2L C9L C9L 56.6(7) 3_855 2_525 ? C6L C9L C9L 76(4) 2_525 2_525 ? N2L C9L C9L 42(3) 2_525 2_525 ? C10L C9L C9L 167.4(7) . 3_855 ? N2L C9L C9L 61.5(8) . 3_855 ? C3L C9L C9L 119(2) 6_434 3_855 ? N2L C9L C9L 42(3) 3_855 3_855 ? C6L C9L C9L 90(2) 2_525 3_855 ? N2L C9L C9L 56.1(7) 2_525 3_855 ? C9L C9L C9L 60.0 2_525 3_855 ? C10L C9L C2L 53.2(15) . 6_434 ? N2L C9L C2L 153(2) . 6_434 ? C3L C9L C2L 46(3) 6_434 6_434 ? N2L C9L C2L 159(4) 3_855 6_434 ? C6L C9L C2L 128(5) 2_525 6_434 ? N2L C9L C2L 169(3) 2_525 6_434 ? C9L C9L C2L 144(4) 2_525 6_434 ? C9L C9L C2L 133(3) 3_855 6_434 ? C10L C9L S3 36.0 . . ? N2L C9L S3 72.0 . . ? C3L C9L S3 106(2) 6_434 . ? N2L C9L S3 91(3) 3_855 . ? C6L C9L S3 43(3) 2_525 . ? N2L C9L S3 82(2) 2_525 . ? C9L C9L S3 104.1(16) 2_525 . ? C9L C9L S3 132.9(4) 3_855 . ? C2L C9L S3 87.2(13) 6_434 . ? C9L C10L S3 108.0 . . ? C9L C10L C2L 80(3) . 6_434 ? S3 C10L C2L 157(5) . 6_434 ? C9L C10L Cl1 144(5) . 6_434 ? S3 C10L Cl1 98(5) . 6_434 ? C2L C10L Cl1 67(3) 6_434 6_434 ? C9L C10L C3L 55(2) . 6_434 ? S3 C10L C3L 153(5) . 6_434 ? C2L C10L C3L 49.5(11) 6_434 6_434 ? Cl1 C10L C3L 107(3) 6_434 6_434 ? C5L N3L C8L 48.5(8) 2_525 . ? C5L N3L C11L 82.2(18) 2_525 . ? C8L N3L C11L 124(3) . . ? C5L N3L C4L 61(3) 2_525 2_525 ? C8L N3L C4L 91(3) . 2_525 ? C11L N3L C4L 85.0(8) . 2_525 ? C5L N3L C6L 67(4) 2_525 2_525 ? C8L N3L C6L 18(4) . 2_525 ? C11L N3L C6L 139.0(16) . 2_525 ? C4L N3L C6L 102(2) 2_525 2_525 ? N4L C11L N3L 141.3 . . ? N4L C11L C1L 104.6(17) . 2_525 ? N3L C11L C1L 86.5(16) . 2_525 ? N4L C11L C5L 149.7(14) . 2_525 ? N3L C11L C5L 39.4(14) . 2_525 ? C1L C11L C5L 51(2) 2_525 2_525 ? N4L C11L N1L 88.0(17) . 2_525 ? N3L C11L N1L 122.2(15) . 2_525 ? C1L C11L N1L 44(3) 2_525 2_525 ? C5L C11L N1L 83(2) 2_525 2_525 ? N4L C11L C4L 165.2(14) . 2_525 ? N3L C11L C4L 50.6(9) . 2_525 ? C1L C11L C4L 83(4) 2_525 2_525 ? C5L C11L C4L 43.6(18) 2_525 2_525 ? N1L C11L C4L 88.6(19) 2_525 2_525 ? S2 Cl1 C10L 121(2) . 5_765 ? S2 Cl1 C2L 129(2) . . ? C10L Cl1 C2L 58.1(5) 5_765 . ? S2 Cl1 S3 89.6(19) . 5_765 ? C10L Cl1 S3 39(3) 5_765 5_765 ? C2L Cl1 S3 96(3) . 5_765 ? S2 Cl1 C5S 51.0(19) . . ? C10L Cl1 C5S 142(3) 5_765 . ? C2L Cl1 C5S 96(2) . . ? S3 Cl1 C5S 136(2) 5_765 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N2 1.891(18) . ? Cu1 O1H 1.918(17) . ? Cu1 O1 1.982(11) . ? Cu1 O5 2.045(15) . ? Cu1 O3 2.379(16) . ? Cu1 Sr1 3.553(3) . ? Cu2 O1H 1.954(16) . ? Cu2 N1 1.946(16) . ? Cu2 O2 1.997(13) . ? Cu2 O4 2.028(12) . ? Cu2 O6 2.333(15) 3_865 ? Cu2 Sr1 3.533(3) . ? Sr1 O4 2.578(14) . ? Sr1 O4 2.578(14) 3_865 ? Sr1 O4 2.578(14) 2_635 ? Sr1 O1 2.576(14) 3_865 ? Sr1 O1 2.576(14) . ? Sr1 O1 2.576(14) 2_635 ? Sr1 O1H 2.715(6) . ? Sr1 O1H 2.715(6) 3_865 ? Sr1 O1H 2.715(6) 2_635 ? O1 C1 1.24(3) . ? O2 C6 1.29(2) . ? O3 C1 1.25(3) 3_865 ? O4 C4 1.29(3) . ? O5 C3 1.32(2) . ? O6 C4 1.25(2) . ? N1 C3 1.24(3) 4_745 ? N1 C5 1.47(3) . ? N2 C6 1.37(3) 4_744 ? N2 C2 1.45(3) . ? C1 C2 1.57(3) . ? C2 C1S 1.57(3) . ? C3 C6 1.505(15) 4_744 ? C4 C5 1.51(3) . ? C5 C3S 1.55(3) . ? C1S S1 1.847(14) . ? C2S S1 1.860(14) . ? C3S C4S 1.55(3) . ? C4S S2 1.856(14) . ? C5S S2 1.860(14) . ? C5S Cl1 2.39(7) . ? S2 Cl1 1.65(4) . ? S2 S3 2.76(14) 5_765 ? N1L C2L 1.3900 . ? N1L C1L 1.3900 . ? N1L C11L 1.98(7) 3_855 ? C2L C3L 1.3900 . ? C2L C10L 1.57(6) 5_765 ? C2L Cl1 1.69(2) . ? C2L C9L 1.93(6) 5_765 ? C3L C4L 1.3900 . ? C3L C9L 1.49(2) 5_765 ? C3L C10L 1.732(19) 5_765 ? C4L C5L 1.3900 . ? C4L N3L 1.55(4) 3_855 ? C4L C11L 2.00(3) 3_855 ? C5L N3L 1.05(6) 3_855 ? C5L C8L 1.04(4) 3_855 ? C5L C1L 1.3900 . ? C5L C6L 1.599(6) . ? C5L C11L 1.63(5) 3_855 ? C5L S3 1.82(11) 3_855 ? C1L C11L 1.62(7) 3_855 ? C1L S3 1.91(4) 3_855 ? C6L C8L 0.58(3) 3_855 ? C6L N2L 0.87(7) 3_855 ? C6L N2L 1.263(5) . ? C6L N2L 1.47(8) 2_525 ? C6L S3 1.58(12) 3_855 ? C6L N3L 1.69(5) 3_855 ? C6L C6L 1.79(6) 3_855 ? C6L C6L 1.79(6) 2_525 ? C6L C9L 1.78(6) 3_855 ? C6L C8L 2.06(8) 2_525 ? S3 C8L 1.4200 . ? S3 C10L 1.4200 . ? S3 Cl1 2.22(4) 6_434 ? S3 C9L 2.2976 . ? C8L N3L 1.38(2) . ? C8L N2L 1.4200 . ? C8L N2L 1.73(10) 2_525 ? C8L N2L 1.95(13) 3_855 ? N2L N2L 0.69(15) 2_525 ? N2L N2L 0.69(16) 3_855 ? N2L C9L 1.4200 . ? N2L C9L 1.84(14) 2_525 ? N2L C9L 1.85(17) 3_855 ? C9L C10L 1.4200 . ? C9L C9L 2.0(2) 2_525 ? C9L C9L 2.0(2) 3_855 ? C10L Cl1 1.52(10) 6_434 ? N3L C11L 1.4033 . ? N4L C11L 1.0260 . ?