#------------------------------------------------------------------------------ #$Date: 2019-12-20 12:08:49 +0200 (Fri, 20 Dec 2019) $ #$Revision: 245430 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556692.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_1556692 loop_ _publ_author_name 'Butsch, K.' 'Sandleben, A.' 'Dokoohaki, M.H.' 'Zolghadr, A.R.' 'Klein, A.' _publ_section_title ; Pyridine-2,6-Dicarboxylic Acid Esters (pydicR2) as O,N,O-Pincer Ligands in CuII Complexes ; _journal_name_full Inorganics _journal_page_first 53 _journal_paper_doi 10.3390/inorganics7040053 _journal_volume 7 _journal_year 2019 _chemical_formula_moiety 'C14 H6 Cl2 Cu3 N2 O14' _chemical_formula_sum 'C14 H6 Cl2 Cu3 N2 O14' _chemical_formula_weight 687.73 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 69.01(3) _cell_angle_beta 66.97(3) _cell_angle_gamma 89.04(4) _cell_formula_units_Z 1 _cell_length_a 8.185(3) _cell_length_b 9.500(3) _cell_length_c 9.682(2) _cell_measurement_reflns_used 7681 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.208 _cell_measurement_theta_min 2.320 _cell_volume 640.2(4) _computing_cell_refinement 'X-AREA (STOE & Cie 2001)' _computing_data_collection 'X-AREA (STOE & Cie 2001)' _computing_data_reduction 'X-RED (STOE & Cie 2001)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2006)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.940 _diffrn_measured_fraction_theta_max 0.904 _diffrn_measurement_device_type 'STOE IPDS II' _diffrn_measurement_method 'w scans' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0658 _diffrn_reflns_av_unetI/netI 0.1047 _diffrn_reflns_Laue_measured_fraction_full 0.940 _diffrn_reflns_Laue_measured_fraction_max 0.904 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 7681 _diffrn_reflns_point_group_measured_fraction_full 0.940 _diffrn_reflns_point_group_measured_fraction_max 0.904 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.208 _diffrn_reflns_theta_min 2.320 _exptl_absorpt_coefficient_mu 2.742 _exptl_absorpt_correction_T_max 56.1 _exptl_absorpt_correction_T_min 4.7 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; The absorption correction (X-RED; Stoe & Cie, 2001) was performed after optimizing the crystal shape using X-SHAPE (Stoe & Cie, 1999). ; _exptl_crystal_colour turquoise _exptl_crystal_density_diffrn 1.784 _exptl_crystal_density_meas ? _exptl_crystal_description needle _exptl_crystal_F_000 337 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 3.793 _refine_diff_density_min -1.489 _refine_diff_density_rms 0.266 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 160 _refine_ls_number_reflns 2849 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.1291 _refine_ls_R_factor_gt 0.0813 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1609P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2361 _refine_ls_wR_factor_ref 0.2593 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1626 _reflns_number_total 2849 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file Inorganics-2019-7-53.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_database_code 1556692 _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 kbd58 in P 1 New: P-1 shelx.res created by SHELXL-2017/1 at 10:57:07 on 26-Feb-2019 CELL 0.71073 8.1850 9.5000 9.6820 69.010 66.970 89.040 ZERR 1.00 0.0030 0.0030 0.0020 0.030 0.030 0.040 LATT 1 SFAC C CL CU N O H UNIT 14 2 3 2 14 6 MERG 2 FMAP 2 PLAN 5 ACTA 50.00 BOND $H CONF L.S. 20 WGHT 0.160900 FVAR 0.61141 CU1 3 0.657388 0.437879 0.079371 11.00000 0.02600 0.03003 = 0.01515 -0.00558 -0.00898 -0.00581 CU2 3 0.000000 0.000000 0.500000 10.50000 0.02718 0.02705 = 0.04956 0.00061 -0.01716 -0.00811 CL1 2 0.605554 0.386213 -0.106442 11.00000 0.03812 0.03651 = 0.02507 -0.01747 -0.01700 0.00668 O1 5 0.861281 0.617098 -0.074869 11.00000 0.02926 0.02903 = 0.01727 -0.00235 -0.00647 -0.00983 O2 5 0.495990 0.260451 0.286134 11.00000 0.03385 0.03303 = 0.01996 -0.00438 -0.01214 -0.00777 O3 5 1.053278 0.783070 -0.074139 11.00000 0.04545 0.04899 = 0.02924 -0.00161 -0.00636 -0.02969 O4 5 0.416895 0.163984 0.556131 11.00000 0.04643 0.04100 = 0.01978 0.00383 -0.01264 -0.01904 O5 5 0.139131 0.205723 0.361237 11.00000 0.05665 0.05717 = 0.03458 0.00604 -0.02218 -0.02601 O6 5 -0.167112 0.049637 0.394505 11.00000 0.03555 0.04222 = 0.02865 0.00291 -0.01306 -0.00995 N1 4 0.730776 0.472407 0.232459 11.00000 0.02182 0.02224 = 0.01883 -0.00548 -0.00976 -0.00392 C1 1 0.510457 0.255925 0.417728 11.00000 0.02430 0.03638 = 0.01563 -0.00350 -0.00738 -0.00255 C2 1 0.650314 0.380443 0.387863 11.00000 0.02356 0.03096 = 0.01742 -0.00392 -0.00792 -0.00092 C3 1 0.689951 0.406971 0.501266 11.00000 0.03103 0.03789 = 0.01834 -0.00687 -0.01058 0.00024 AFIX 43 H3 6 0.635832 0.341706 0.609941 11.00000 -1.20000 AFIX 0 C4 1 0.813332 0.533943 0.451463 11.00000 0.03403 0.06162 = 0.02515 -0.02226 -0.01467 0.00347 AFIX 43 H4 6 0.838835 0.555375 0.528011 11.00000 -1.20000 AFIX 0 C5 1 0.900064 0.630498 0.284764 11.00000 0.03043 0.03871 = 0.02907 -0.01440 -0.01105 -0.00460 AFIX 43 H5 6 0.983230 0.715125 0.249203 11.00000 -1.20000 AFIX 0 C6 1 0.854890 0.592585 0.178306 11.00000 0.02777 0.02748 = 0.02684 -0.01285 -0.01292 0.00227 C7 1 0.931525 0.675837 -0.006077 11.00000 0.02321 0.03075 = 0.01936 -0.00394 -0.00691 0.00012 O7 5 0.215985 -0.049690 0.257421 11.00000 0.70640 0.05564 = 0.13320 -0.02139 -0.26227 0.00926 HKLF 4 REM kbd58 in P 1 New: P-1 REM R1 = 0.0813 for 1626 Fo > 4sig(Fo) and 0.1291 for all 2849 data REM 160 parameters refined using 0 restraints END WGHT 0.1617 0.0000 REM Highest difference peak 3.793, deepest hole -1.489, 1-sigma level 0.266 Q1 1 0.4436 -0.0131 0.0602 11.00000 0.05 3.79 Q2 1 0.3658 0.0113 -0.0381 11.00000 0.05 3.72 Q3 1 0.1673 -0.0662 0.2806 11.00000 0.05 1.29 Q4 1 0.3603 -0.0327 0.2084 11.00000 0.05 1.26 Q5 1 0.8822 0.5658 0.3780 11.00000 0.05 0.97 ; _shelx_res_checksum 44705 _shelx_hkl_file ; -1 0 0 138.30 24.02 0 0.66151 1 0 0 154.41 21.31 0 0.66151 -2 0 0 71.83 14.49 0 0.66151 2 0 0 70.19 14.64 0 0.66151 -3 0 0 520.48 23.23 0 0.66151 3 0 0 546.43 27.71 0 0.66151 -4 0 0 665.37 26.17 0 0.66151 4 0 0 695.38 23.84 0 0.66151 5 0 0 28.14 16.81 0 0.66151 -5 0 0 21.07 22.86 0 0.66151 6 0 0 590.86 22.95 0 0.66151 -6 0 0 569.78 22.43 0 0.66151 7 0 0 -1.75 26.63 0 0.66151 -7 0 0 21.42 18.10 0 0.66151 8 0 0 55.27 31.24 0 0.66151 -8 0 0 46.78 21.79 0 0.66151 9 0 0 17.87 37.53 0 0.66151 -9 0 0 11.68 25.84 0 0.66151 9 -1 0 32.63 25.45 0 0.66151 -9 1 0 -10.65 26.24 0 0.66151 8 -1 0 17.83 22.17 0 0.66151 -8 1 0 17.81 21.73 0 0.66151 7 -1 0 98.83 19.48 0 0.66151 -7 1 0 117.36 25.99 0 0.66151 6 -1 0 129.40 17.71 0 0.66151 -6 1 0 135.37 23.29 0 0.66151 5 -1 0 409.34 22.58 0 0.66151 -5 1 0 392.22 18.13 0 0.66151 -4 1 0 334.30 21.82 0 0.66151 4 -1 0 336.38 22.12 0 0.66151 -3 1 0 179.63 16.87 0 0.66151 3 -1 0 182.10 17.51 0 0.66151 -2 1 0 4717.31 63.85 0 0.66151 2 -1 0 4967.44 65.06 0 0.66151 -1 1 0 453.94 29.38 0 0.66151 1 -1 0 441.09 27.35 0 0.66151 0 -1 0 1174.58 70.84 0 0.66151 0 1 0 1181.43 69.90 0 0.66151 -1 -1 0 1390.09 77.12 0 0.66151 1 1 0 1480.71 81.68 0 0.66151 -2 -1 0 27.31 25.48 0 0.66151 2 1 0 24.34 25.99 0 0.66151 -3 -1 0 324.60 24.60 0 0.66151 3 1 0 316.03 21.13 0 0.66151 4 1 0 1636.35 35.61 0 0.66151 -4 -1 0 1589.08 36.86 0 0.66151 5 1 0 136.25 25.45 0 0.66151 -5 -1 0 131.74 23.94 0 0.66151 6 1 0 56.15 16.99 0 0.66151 -6 -1 0 56.42 22.30 0 0.66151 7 1 0 300.70 22.81 0 0.66151 -7 -1 0 288.94 28.46 0 0.66151 8 1 0 16.16 31.29 0 0.66151 -8 -1 0 -3.28 30.44 0 0.66151 9 1 0 -14.43 27.45 0 0.66151 -9 -1 0 -0.53 39.53 0 0.66151 -9 -1 0 -11.06 27.89 0 0.66151 9 -2 0 36.53 27.49 0 0.66151 -9 2 0 22.17 38.34 0 0.66151 8 -2 0 15.12 21.73 0 0.66151 -8 2 0 -3.94 22.21 0 0.66151 7 -2 0 12.58 18.44 0 0.66151 -7 2 0 2.87 18.08 0 0.66151 6 -2 0 711.73 22.82 0 0.66151 -6 2 0 672.65 27.94 0 0.66151 5 -2 0 24.75 23.05 0 0.66151 -5 2 0 22.62 16.17 0 0.66151 4 -2 0 -0.95 12.97 0 0.66151 -4 2 0 0.19 12.40 0 0.66151 -3 2 0 1614.54 31.86 0 0.66151 3 -2 0 1622.37 32.30 0 0.66151 -2 2 0 9999.00 83.11 0 0.66151 2 -2 0 9853.66 85.29 0 0.66151 -1 2 0 497.62 25.05 0 0.66151 1 -2 0 516.77 25.84 0 0.66151 0 -2 0 1960.91 65.71 0 0.66151 0 2 0 1854.50 62.85 0 0.66151 -2 -2 0 1626.98 64.27 0 0.66151 -2 -2 0 2085.71 73.54 0 0.66151 2 2 0 1796.15 68.92 0 0.66151 3 2 0 756.77 34.95 0 0.66151 -3 -2 0 738.51 33.87 0 0.66151 4 2 0 251.53 23.79 0 0.66151 -4 -2 0 227.03 22.17 0 0.66151 5 2 0 598.10 31.12 0 0.66151 -5 -2 0 558.99 28.97 0 0.66151 6 2 0 57.61 23.54 0 0.66151 -6 -2 0 69.94 21.56 0 0.66151 -7 -2 0 23.39 19.64 0 0.66151 7 2 0 20.39 18.99 0 0.66151 -7 -2 0 27.84 24.45 0 0.66151 -8 -2 0 45.33 23.67 0 0.66151 8 2 0 55.70 22.83 0 0.66151 -8 -2 0 36.01 30.69 0 0.66151 9 2 0 32.85 45.34 0 0.66151 -9 -2 0 46.49 42.70 0 0.66151 -9 -2 0 72.19 45.39 0 0.66151 9 -3 0 -10.43 26.84 0 0.66151 -9 3 0 -0.01 37.55 0 0.66151 8 -3 0 94.34 22.62 0 0.66151 -8 3 0 107.68 31.83 0 0.66151 7 -3 0 15.96 25.56 0 0.66151 -7 3 0 9.24 17.68 0 0.66151 6 -3 0 22.73 16.20 0 0.66151 -6 3 0 14.67 15.93 0 0.66151 5 -3 0 728.44 23.37 0 0.66151 -5 3 0 718.76 27.97 0 0.66151 4 -3 0 71.03 18.93 0 0.66151 -4 3 0 59.79 18.62 0 0.66151 3 -3 0 4.16 13.00 0 0.66151 -3 3 0 9.17 12.47 0 0.66151 2 -3 0 4361.58 52.95 0 0.66151 -2 3 0 4204.75 51.76 0 0.66151 1 -3 0 526.25 26.74 0 0.66151 -1 3 0 510.48 25.49 0 0.66151 0 -3 0 444.68 35.09 0 0.66151 0 3 0 434.88 32.67 0 0.66151 -3 -3 0 56.99 26.04 0 0.66151 3 3 0 51.45 24.27 0 0.66151 -3 -3 0 43.21 22.99 0 0.66151 -4 -3 0 244.19 29.68 0 0.66151 4 3 0 222.71 28.09 0 0.66151 -4 -3 0 210.29 26.49 0 0.66151 5 3 0 85.77 24.24 0 0.66151 -5 -3 0 81.31 22.91 0 0.66151 -5 -3 0 87.16 25.73 0 0.66151 6 3 0 118.98 27.90 0 0.66151 -6 -3 0 105.17 26.48 0 0.66151 -6 -3 0 139.01 29.54 0 0.66151 -7 -3 0 95.05 33.37 0 0.66151 7 3 0 98.29 32.58 0 0.66151 -7 -3 0 85.57 30.77 0 0.66151 8 3 0 -13.26 26.94 0 0.66151 -8 -3 0 2.62 35.33 0 0.66151 -8 -3 0 -2.35 38.58 0 0.66151 9 3 0 -29.41 42.71 0 0.66151 -9 -3 0 2.58 43.63 0 0.66151 -9 -3 0 15.46 30.43 0 0.66151 9 -4 0 -10.67 37.71 0 0.66151 -9 4 0 -2.68 37.51 0 0.66151 8 -4 0 21.05 22.30 0 0.66151 -8 4 0 48.35 22.05 0 0.66151 7 -4 0 7.66 18.67 0 0.66151 -7 4 0 3.83 25.25 0 0.66151 6 -4 0 329.32 24.59 0 0.66151 -6 4 0 294.13 18.45 0 0.66151 5 -4 0 40.00 16.56 0 0.66151 -5 4 0 32.38 15.93 0 0.66151 4 -4 0 2855.62 37.05 0 0.66151 -4 4 0 2899.51 39.38 0 0.66151 3 -4 0 6.75 13.06 0 0.66151 -3 4 0 9.91 12.54 0 0.66151 2 -4 0 291.81 18.26 0 0.66151 -2 4 0 271.07 17.15 0 0.66151 1 -4 0 505.49 27.06 0 0.66151 -1 4 0 460.73 24.89 0 0.66151 0 -4 0 74.18 21.19 0 0.66151 0 4 0 62.45 19.05 0 0.66151 1 4 0 2.07 21.94 0 0.66151 -1 -4 0 1.42 24.37 0 0.66151 -4 -4 0 0.13 33.33 0 0.66151 -4 -4 0 0.22 26.61 0 0.66151 4 4 0 3.56 32.24 0 0.66151 -5 -4 0 34.10 21.84 0 0.66151 5 4 0 42.66 23.14 0 0.66151 -5 -4 0 43.77 24.39 0 0.66151 -6 -4 0 19.21 26.92 0 0.66151 -6 -4 0 16.22 24.58 0 0.66151 6 4 0 17.39 25.82 0 0.66151 -7 -4 0 8.28 31.54 0 0.66151 -7 -4 0 12.58 29.10 0 0.66151 7 4 0 8.22 30.69 0 0.66151 -8 -4 0 148.29 38.04 0 0.66151 -8 -4 0 170.99 40.94 0 0.66151 8 4 0 182.86 40.20 0 0.66151 9 -5 0 -53.09 44.53 0 0.66151 -9 5 0 -62.64 43.67 0 0.66151 8 -5 0 114.71 23.37 0 0.66151 -8 5 0 122.14 23.04 0 0.66151 7 -5 0 3.18 18.28 0 0.66151 -7 5 0 12.12 18.20 0 0.66151 6 -5 0 52.35 19.79 0 0.66151 -6 5 0 92.97 18.26 0 0.66151 5 -5 0 300.45 25.46 0 0.66151 -5 5 0 282.34 24.84 0 0.66151 4 -5 0 632.06 28.01 0 0.66151 -4 5 0 581.49 21.54 0 0.66151 3 -5 0 181.55 20.76 0 0.66151 -3 5 0 164.80 15.32 0 0.66151 2 -5 0 266.92 17.22 0 0.66151 -2 5 0 233.67 16.42 0 0.66151 1 -5 0 439.97 25.73 0 0.66151 -1 5 0 381.29 23.14 0 0.66151 0 -5 0 2036.44 49.62 0 0.66151 0 5 0 1823.69 42.66 0 0.66151 1 5 0 773.30 46.82 0 0.66151 -1 -5 0 795.24 50.46 0 0.66151 9 -6 0 10.73 42.58 0 0.66151 -9 6 0 7.14 30.07 0 0.66151 8 -6 0 26.00 26.95 0 0.66151 -8 6 0 40.03 26.54 0 0.66151 7 -6 0 49.53 32.01 0 0.66151 -7 6 0 80.36 22.60 0 0.66151 6 -6 0 131.98 27.36 0 0.66151 -6 6 0 163.51 19.26 0 0.66151 5 -6 0 21.50 15.32 0 0.66151 -5 6 0 -0.11 21.23 0 0.66151 4 -6 0 520.99 27.07 0 0.66151 -4 6 0 506.09 26.34 0 0.66151 3 -6 0 -3.32 16.76 0 0.66151 -3 6 0 -3.84 15.66 0 0.66151 2 -6 0 116.53 18.47 0 0.66151 -2 6 0 117.84 17.08 0 0.66151 1 -6 0 520.75 30.17 0 0.66151 -1 6 0 449.90 22.46 0 0.66151 0 -6 0 80.85 25.74 0 0.66151 0 6 0 77.03 23.24 0 0.66151 1 6 0 148.58 33.03 0 0.66151 -1 -6 0 153.10 35.61 0 0.66151 1 6 0 171.45 36.05 0 0.66151 8 -7 0 6.96 41.18 0 0.66151 -8 7 0 -15.70 26.77 0 0.66151 7 -7 0 20.31 22.36 0 0.66151 -7 7 0 35.63 21.65 0 0.66151 6 -7 0 268.32 24.62 0 0.66151 -6 7 0 253.21 20.45 0 0.66151 5 -7 0 33.49 18.65 0 0.66151 -5 7 0 36.87 18.22 0 0.66151 4 -7 0 9.19 24.18 0 0.66151 -4 7 0 -10.87 18.50 0 0.66151 3 -7 0 514.14 27.95 0 0.66151 -3 7 0 450.09 20.59 0 0.66151 2 -7 0 13.00 22.98 0 0.66151 -2 7 0 -6.37 21.29 0 0.66151 1 -7 0 89.03 18.10 0 0.66151 -1 7 0 85.22 22.76 0 0.66151 0 -7 0 231.07 28.10 0 0.66151 0 7 0 206.70 25.13 0 0.66151 1 7 0 16.38 30.07 0 0.66151 -1 -7 0 20.65 34.61 0 0.66151 -1 -7 0 17.14 33.95 0 0.66151 1 7 0 17.69 28.56 0 0.66151 8 -8 0 14.41 31.02 0 0.66151 -8 8 0 51.40 29.24 0 0.66151 7 -8 0 30.16 26.84 0 0.66151 -7 8 0 18.92 26.07 0 0.66151 6 -8 0 41.21 22.10 0 0.66151 -6 8 0 31.83 30.31 0 0.66151 5 -8 0 46.04 31.44 0 0.66151 -5 8 0 51.91 30.31 0 0.66151 4 -8 0 46.48 19.71 0 0.66151 -4 8 0 61.32 17.87 0 0.66151 3 -8 0 52.42 19.50 0 0.66151 -3 8 0 36.31 18.26 0 0.66151 2 -8 0 240.63 29.90 0 0.66151 -2 8 0 246.64 27.50 0 0.66151 1 -8 0 -4.06 27.37 0 0.66151 -1 8 0 0.09 24.56 0 0.66151 0 8 0 3.72 25.59 0 0.66151 0 -8 0 16.37 28.06 0 0.66151 1 8 0 40.79 48.37 0 0.66151 -1 -8 0 38.49 49.98 0 0.66151 1 8 0 44.12 48.96 0 0.66151 7 -9 0 -22.76 31.05 0 0.66151 -7 9 0 -12.61 42.40 0 0.66151 6 -9 0 47.76 26.93 0 0.66151 -6 9 0 36.77 26.77 0 0.66151 5 -9 0 20.56 31.36 0 0.66151 -5 9 0 -0.60 21.71 0 0.66151 4 -9 0 26.65 31.75 0 0.66151 -4 9 0 41.52 21.20 0 0.66151 3 -9 0 124.78 23.78 0 0.66151 -3 9 0 122.21 22.65 0 0.66151 2 -9 0 -0.91 18.50 0 0.66151 -2 9 0 22.54 24.03 0 0.66151 1 -9 0 42.21 27.22 0 0.66151 -1 9 0 23.19 25.29 0 0.66151 0 9 0 43.25 30.59 0 0.66151 0 -9 0 27.49 27.81 0 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10 51.10 44.75 0 0.66151 4 10 10 55.22 42.09 0 0.66151 -5 -10 -10 -19.40 35.30 0 0.66151 5 10 10 -0.75 34.21 0 0.66151 5 10 10 -5.36 30.88 0 0.66151 -4 2 -11 85.40 31.14 0 0.66151 4 -2 11 66.09 34.97 0 0.66151 2 -1 11 -10.12 30.29 0 0.66151 2 -1 11 53.18 40.27 0 0.66151 -2 1 -11 4.14 30.24 0 0.66151 -3 1 -11 56.91 43.00 0 0.66151 3 -1 11 -14.92 44.53 0 0.66151 3 -1 11 54.61 41.88 0 0.66151 4 -1 11 70.41 44.77 0 0.66151 4 -1 11 66.01 43.06 0 0.66151 -4 1 -11 61.62 44.45 0 0.66151 -5 1 -11 21.97 31.61 0 0.66151 5 -1 11 53.43 29.88 0 0.66151 5 -1 11 14.68 31.13 0 0.66151 6 -1 11 46.40 29.36 0 0.66151 -6 1 -11 47.75 42.08 0 0.66151 6 -1 11 55.11 42.48 0 0.66151 7 -1 11 11.27 29.37 0 0.66151 -7 1 -11 11.74 29.33 0 0.66151 -1 0 -11 39.34 44.30 0 0.66151 1 0 11 85.69 42.29 0 0.66151 1 0 11 16.62 44.42 0 0.66151 2 0 11 100.57 31.96 0 0.66151 -2 0 -11 149.56 31.81 0 0.66151 2 0 11 110.09 30.94 0 0.66151 3 0 11 23.64 25.60 0 0.66151 3 0 11 13.07 26.18 0 0.66151 -3 0 -11 3.63 26.73 0 0.66151 4 0 11 236.22 37.96 0 0.66151 4 0 11 261.62 27.89 0 0.66151 -4 0 -11 274.21 28.65 0 0.66151 -5 0 -11 9.01 25.88 0 0.66151 5 0 11 5.83 25.91 0 0.66151 5 0 11 -21.16 26.90 0 0.66151 6 0 11 44.97 30.05 0 0.66151 6 0 11 34.57 39.16 0 0.66151 -6 0 -11 -2.14 30.60 0 0.66151 7 0 11 107.69 29.30 0 0.66151 7 0 11 63.99 29.84 0 0.66151 -7 0 -11 27.88 30.60 0 0.66151 0 1 11 29.35 30.88 0 0.66151 0 -1 -11 -21.06 31.55 0 0.66151 0 1 11 8.88 42.18 0 0.66151 1 1 11 44.98 30.86 0 0.66151 -1 -1 -11 5.87 41.64 0 0.66151 1 1 11 45.90 31.52 0 0.66151 2 1 11 148.80 27.40 0 0.66151 -2 -1 -11 219.05 38.46 0 0.66151 2 1 11 150.56 38.98 0 0.66151 3 1 11 -8.97 25.61 0 0.66151 3 1 11 -40.99 38.27 0 0.66151 -3 -1 -11 -9.89 36.89 0 0.66151 -4 -1 -11 64.41 36.47 0 0.66151 4 1 11 23.71 37.56 0 0.66151 4 1 11 -7.01 26.78 0 0.66151 5 1 11 73.67 27.27 0 0.66151 5 1 11 83.41 26.55 0 0.66151 -5 -1 -11 104.62 26.75 0 0.66151 6 1 11 -3.61 25.52 0 0.66151 -6 -1 -11 20.43 36.96 0 0.66151 6 1 11 2.06 37.19 0 0.66151 -7 -1 -11 33.71 40.07 0 0.66151 7 1 11 -30.08 39.92 0 0.66151 7 1 11 5.01 30.14 0 0.66151 8 1 11 13.54 29.47 0 0.66151 8 1 11 42.14 29.21 0 0.66151 -8 -1 -11 16.13 29.48 0 0.66151 0 -2 -11 61.38 44.91 0 0.66151 0 2 11 52.46 32.16 0 0.66151 0 2 11 58.56 43.53 0 0.66151 1 2 11 12.33 25.91 0 0.66151 1 2 11 -21.86 38.33 0 0.66151 -1 -2 -11 9.31 38.10 0 0.66151 2 2 11 180.30 27.19 0 0.66151 2 2 11 200.77 27.36 0 0.66151 -2 -2 -11 173.15 27.96 0 0.66151 3 2 11 22.16 34.32 0 0.66151 3 2 11 15.53 26.83 0 0.66151 -3 -2 -11 45.23 26.21 0 0.66151 4 2 11 8.70 33.79 0 0.66151 4 2 11 -10.86 21.76 0 0.66151 -4 -2 -11 -34.93 34.12 0 0.66151 5 2 11 49.41 27.12 0 0.66151 5 2 11 71.21 26.23 0 0.66151 -5 -2 -11 100.56 25.95 0 0.66151 6 2 11 6.47 26.03 0 0.66151 -6 -2 -11 13.47 36.60 0 0.66151 6 2 11 54.84 36.39 0 0.66151 7 2 11 22.05 26.40 0 0.66151 -7 -2 -11 82.93 36.26 0 0.66151 7 2 11 35.74 36.70 0 0.66151 8 2 11 -17.02 30.31 0 0.66151 -8 -2 -11 25.05 29.35 0 0.66151 8 2 11 6.15 30.20 0 0.66151 -1 3 11 57.09 35.11 0 0.66151 1 -3 -11 43.61 47.17 0 0.66151 1 -3 -11 10.73 31.13 0 0.66151 0 3 11 58.57 31.04 0 0.66151 0 3 11 -1.17 45.43 0 0.66151 0 -3 -11 26.93 44.85 0 0.66151 0 -3 -11 -9.64 41.53 0 0.66151 -1 -3 -11 5.18 26.60 0 0.66151 1 3 11 19.18 26.43 0 0.66151 1 3 11 -7.35 37.28 0 0.66151 2 3 11 134.41 26.59 0 0.66151 -2 -3 -11 111.74 27.07 0 0.66151 2 3 11 56.26 38.16 0 0.66151 3 3 11 77.47 22.55 0 0.66151 3 3 11 58.60 22.41 0 0.66151 -3 -3 -11 66.73 22.05 0 0.66151 4 3 11 -11.29 31.10 0 0.66151 4 3 11 28.72 30.80 0 0.66151 -4 -3 -11 11.15 30.86 0 0.66151 5 3 11 141.24 26.86 0 0.66151 5 3 11 98.65 34.79 0 0.66151 -5 -3 -11 136.40 27.15 0 0.66151 6 3 11 15.82 36.37 0 0.66151 6 3 11 -12.81 25.92 0 0.66151 -6 -3 -11 19.85 25.54 0 0.66151 -7 -3 -11 -13.28 26.01 0 0.66151 7 3 11 -35.74 26.12 0 0.66151 7 3 11 -3.64 25.70 0 0.66151 8 3 11 56.61 29.52 0 0.66151 8 3 11 18.80 30.90 0 0.66151 -8 -3 -11 5.34 31.05 0 0.66151 1 -4 -11 15.06 43.51 0 0.66151 -1 4 11 -10.28 44.00 0 0.66151 -1 4 11 -23.58 44.51 0 0.66151 0 4 11 120.48 28.57 0 0.66151 0 -4 -11 143.05 28.42 0 0.66151 0 -4 -11 133.70 28.08 0 0.66151 0 4 11 83.13 42.85 0 0.66151 1 4 11 17.25 26.42 0 0.66151 -1 -4 -11 17.78 26.42 0 0.66151 -1 -4 -11 -20.11 27.16 0 0.66151 1 4 11 3.85 26.64 0 0.66151 -2 -4 -11 -50.54 27.42 0 0.66151 2 4 11 1.23 26.53 0 0.66151 2 4 11 3.10 26.53 0 0.66151 3 4 11 71.14 31.75 0 0.66151 -3 -4 -11 97.40 31.81 0 0.66151 3 4 11 112.38 31.21 0 0.66151 4 4 11 14.58 22.34 0 0.66151 4 4 11 10.79 21.80 0 0.66151 -4 -4 -11 23.01 21.49 0 0.66151 -5 -4 -11 12.33 33.47 0 0.66151 5 4 11 18.24 33.46 0 0.66151 5 4 11 9.17 33.77 0 0.66151 -6 -4 -11 57.29 26.06 0 0.66151 6 4 11 24.18 26.14 0 0.66151 6 4 11 21.30 37.23 0 0.66151 7 4 11 50.00 36.23 0 0.66151 7 4 11 -7.60 26.48 0 0.66151 -7 -4 -11 19.61 36.69 0 0.66151 -8 -4 -11 33.79 30.15 0 0.66151 8 4 11 38.35 30.42 0 0.66151 8 4 11 56.80 43.18 0 0.66151 1 -5 -11 16.89 31.19 0 0.66151 -1 5 11 2.29 31.14 0 0.66151 -1 5 11 32.49 42.85 0 0.66151 0 5 11 38.09 28.03 0 0.66151 0 -5 -11 28.98 38.94 0 0.66151 0 5 11 81.11 40.79 0 0.66151 0 -5 -11 59.67 41.34 0 0.66151 1 5 11 -36.09 38.74 0 0.66151 -1 -5 -11 56.76 38.19 0 0.66151 1 5 11 22.15 38.11 0 0.66151 -1 -5 -11 7.66 38.33 0 0.66151 -2 -5 -11 2.38 27.02 0 0.66151 -2 -5 -11 -18.03 34.17 0 0.66151 2 5 11 0.33 26.92 0 0.66151 2 5 11 28.92 34.09 0 0.66151 -3 -5 -11 84.97 22.31 0 0.66151 3 5 11 80.30 22.19 0 0.66151 3 5 11 51.08 31.92 0 0.66151 -4 -5 -11 22.10 33.81 0 0.66151 4 5 11 -8.23 22.75 0 0.66151 4 5 11 -2.97 33.94 0 0.66151 5 5 11 57.12 34.35 0 0.66151 5 5 11 55.88 26.04 0 0.66151 -5 -5 -11 26.60 26.14 0 0.66151 -6 -5 -11 -11.00 26.07 0 0.66151 6 5 11 -18.67 25.99 0 0.66151 6 5 11 0.46 26.42 0 0.66151 7 5 11 9.57 40.34 0 0.66151 -7 -5 -11 7.84 25.54 0 0.66151 7 5 11 -13.69 26.04 0 0.66151 -8 -5 -11 25.85 42.54 0 0.66151 8 5 11 4.56 29.26 0 0.66151 8 5 11 12.63 30.95 0 0.66151 1 -6 -11 18.41 30.91 0 0.66151 -1 6 11 -9.17 31.37 0 0.66151 -1 6 11 48.18 42.61 0 0.66151 0 -6 -11 15.28 42.14 0 0.66151 0 -6 -11 43.96 31.26 0 0.66151 0 6 11 -19.16 31.90 0 0.66151 0 6 11 12.09 42.62 0 0.66151 -1 -6 -11 41.45 26.64 0 0.66151 -1 -6 -11 21.95 39.02 0 0.66151 1 6 11 24.46 26.84 0 0.66151 1 6 11 47.43 38.48 0 0.66151 -2 -6 -11 -9.90 38.70 0 0.66151 -2 -6 -11 16.54 25.88 0 0.66151 2 6 11 9.22 26.58 0 0.66151 2 6 11 0.86 36.93 0 0.66151 -3 -6 -11 36.40 26.65 0 0.66151 3 6 11 19.04 26.85 0 0.66151 3 6 11 57.46 38.37 0 0.66151 4 6 11 -3.24 36.68 0 0.66151 4 6 11 -3.63 37.99 0 0.66151 -4 -6 -11 -7.73 25.89 0 0.66151 5 6 11 -8.04 26.83 0 0.66151 5 6 11 11.92 26.42 0 0.66151 -5 -6 -11 38.51 26.08 0 0.66151 -6 -6 -11 93.59 26.56 0 0.66151 6 6 11 90.35 26.23 0 0.66151 6 6 11 74.57 26.94 0 0.66151 -7 -6 -11 -9.22 42.46 0 0.66151 7 6 11 26.70 42.25 0 0.66151 7 6 11 7.52 30.11 0 0.66151 1 -7 -11 -70.49 35.84 0 0.66151 -1 7 11 -40.85 36.15 0 0.66151 0 -7 -11 -16.19 32.02 0 0.66151 0 7 11 22.99 31.14 0 0.66151 0 7 11 22.07 31.11 0 0.66151 1 7 11 43.37 27.22 0 0.66151 -1 -7 -11 68.26 38.36 0 0.66151 1 7 11 4.23 39.41 0 0.66151 -1 -7 -11 -13.99 40.23 0 0.66151 2 7 11 -5.35 26.58 0 0.66151 2 7 11 -15.24 27.48 0 0.66151 -2 -7 -11 -9.09 26.83 0 0.66151 -2 -7 -11 -0.82 27.48 0 0.66151 -3 -7 -11 -2.81 27.01 0 0.66151 3 7 11 -8.58 38.43 0 0.66151 3 7 11 4.55 26.63 0 0.66151 -4 -7 -11 -29.71 37.72 0 0.66151 4 7 11 -12.48 36.93 0 0.66151 4 7 11 9.35 26.88 0 0.66151 5 7 11 19.03 36.67 0 0.66151 -5 -7 -11 45.42 36.78 0 0.66151 5 7 11 25.69 26.74 0 0.66151 6 7 11 61.75 30.73 0 0.66151 -6 -7 -11 55.77 40.32 0 0.66151 6 7 11 38.62 40.31 0 0.66151 7 7 11 51.80 30.99 0 0.66151 -7 -7 -11 60.97 30.32 0 0.66151 7 7 11 38.20 30.41 0 0.66151 0 -8 -11 -14.97 31.80 0 0.66151 0 8 11 3.60 31.01 0 0.66151 0 8 11 30.08 29.88 0 0.66151 -1 -8 -11 34.84 32.89 0 0.66151 1 8 11 9.19 31.99 0 0.66151 1 8 11 -33.65 44.73 0 0.66151 -2 -8 -11 -4.24 26.85 0 0.66151 2 8 11 22.86 42.20 0 0.66151 2 8 11 5.05 26.45 0 0.66151 -2 -8 -11 -17.94 42.13 0 0.66151 3 8 11 19.19 27.27 0 0.66151 -3 -8 -11 38.07 26.70 0 0.66151 3 8 11 26.08 26.80 0 0.66151 -3 -8 -11 33.08 27.88 0 0.66151 -4 -8 -11 20.21 26.75 0 0.66151 4 8 11 29.23 37.94 0 0.66151 4 8 11 12.75 26.22 0 0.66151 5 8 11 15.62 30.10 0 0.66151 -5 -8 -11 29.49 30.22 0 0.66151 5 8 11 36.66 30.50 0 0.66151 6 8 11 18.10 31.47 0 0.66151 6 8 11 20.55 30.26 0 0.66151 -6 -8 -11 58.32 30.73 0 0.66151 -1 -9 -11 61.95 44.00 0 0.66151 1 9 11 -11.21 44.15 0 0.66151 1 9 11 22.29 41.63 0 0.66151 2 9 11 32.70 43.13 0 0.66151 -2 -9 -11 21.96 31.86 0 0.66151 2 9 11 -0.22 31.85 0 0.66151 -3 -9 -11 -5.43 43.59 0 0.66151 3 9 11 12.50 43.89 0 0.66151 -3 -9 -11 18.08 32.40 0 0.66151 3 9 11 29.08 31.88 0 0.66151 4 9 11 36.89 43.96 0 0.66151 4 9 11 45.25 44.69 0 0.66151 -4 -9 -11 15.03 44.08 0 0.66151 5 9 11 -20.51 30.16 0 0.66151 -5 -9 -11 -4.41 29.56 0 0.66151 5 9 11 -14.93 29.84 0 0.66151 3 1 12 -7.44 30.33 0 0.66151 -3 -1 -12 -20.60 30.24 0 0.66151 3 1 12 0.51 29.13 0 0.66151 -4 -1 -12 0.33 43.09 0 0.66151 4 1 12 17.59 30.42 0 0.66151 4 1 12 5.37 42.68 0 0.66151 -5 -1 -12 49.49 30.39 0 0.66151 5 1 12 62.18 42.22 0 0.66151 5 1 12 109.37 29.45 0 0.66151 -6 -1 -12 3.77 33.85 0 0.66151 6 1 12 52.14 33.18 0 0.66151 6 1 12 20.74 29.23 0 0.66151 2 2 12 1.63 42.74 0 0.66151 -2 -2 -12 53.60 30.22 0 0.66151 2 2 12 4.61 30.98 0 0.66151 -3 -2 -12 29.01 30.79 0 0.66151 3 2 12 5.22 43.53 0 0.66151 3 2 12 50.98 30.63 0 0.66151 -4 -2 -12 -7.44 31.10 0 0.66151 4 2 12 25.71 30.77 0 0.66151 4 2 12 20.78 42.69 0 0.66151 -5 -2 -12 28.17 29.61 0 0.66151 5 2 12 10.56 30.87 0 0.66151 5 2 12 -7.12 30.68 0 0.66151 6 2 12 12.99 42.34 0 0.66151 -6 -2 -12 -22.18 43.38 0 0.66151 6 2 12 -31.98 43.05 0 0.66151 7 2 12 -7.01 29.09 0 0.66151 1 3 12 9.24 33.76 0 0.66151 -1 -3 -12 -0.43 30.78 0 0.66151 -2 -3 -12 -3.18 43.86 0 0.66151 2 3 12 35.00 30.22 0 0.66151 2 3 12 14.24 43.49 0 0.66151 -3 -3 -12 47.08 31.58 0 0.66151 3 3 12 45.42 31.01 0 0.66151 3 3 12 56.03 30.86 0 0.66151 -4 -3 -12 45.77 30.90 0 0.66151 4 3 12 49.74 31.39 0 0.66151 4 3 12 55.57 30.94 0 0.66151 -5 -3 -12 -37.90 31.10 0 0.66151 5 3 12 32.07 29.92 0 0.66151 5 3 12 14.60 30.20 0 0.66151 6 3 12 2.65 43.10 0 0.66151 -6 -3 -12 -11.69 42.78 0 0.66151 6 3 12 21.02 42.15 0 0.66151 -7 -3 -12 83.79 29.88 0 0.66151 7 3 12 8.76 45.48 0 0.66151 7 3 12 57.84 30.80 0 0.66151 1 4 12 49.25 45.41 0 0.66151 1 4 12 -5.76 45.70 0 0.66151 2 4 12 23.82 43.87 0 0.66151 -2 -4 -12 9.62 43.43 0 0.66151 2 4 12 -58.59 44.02 0 0.66151 -3 -4 -12 27.95 30.74 0 0.66151 3 4 12 -7.10 30.75 0 0.66151 3 4 12 5.04 41.12 0 0.66151 4 4 12 36.79 26.37 0 0.66151 -4 -4 -12 14.02 40.61 0 0.66151 4 4 12 46.74 26.74 0 0.66151 -5 -4 -12 93.49 30.66 0 0.66151 5 4 12 60.75 30.81 0 0.66151 5 4 12 -26.99 41.42 0 0.66151 6 4 12 17.42 29.93 0 0.66151 -6 -4 -12 3.41 30.15 0 0.66151 6 4 12 19.74 42.79 0 0.66151 7 4 12 19.08 42.57 0 0.66151 -7 -4 -12 30.38 30.01 0 0.66151 7 4 12 49.28 29.36 0 0.66151 -1 -5 -12 19.43 31.32 0 0.66151 1 5 12 36.86 30.68 0 0.66151 1 5 12 11.98 46.33 0 0.66151 -1 -5 -12 14.20 46.28 0 0.66151 2 5 12 17.21 31.10 0 0.66151 2 5 12 41.07 31.62 0 0.66151 -2 -5 -12 9.63 31.26 0 0.66151 -3 -5 -12 -20.56 31.42 0 0.66151 3 5 12 15.56 29.94 0 0.66151 3 5 12 -24.69 27.27 0 0.66151 4 5 12 66.09 31.38 0 0.66151 4 5 12 52.01 31.54 0 0.66151 -4 -5 -12 24.03 31.54 0 0.66151 5 5 12 5.79 44.08 0 0.66151 -5 -5 -12 20.44 43.16 0 0.66151 5 5 12 -24.02 42.03 0 0.66151 6 5 12 41.55 43.20 0 0.66151 6 5 12 19.97 43.47 0 0.66151 -6 -5 -12 61.29 42.92 0 0.66151 7 5 12 31.80 34.14 0 0.66151 -1 -6 -12 -31.78 46.69 0 0.66151 -1 -6 -12 -16.30 31.29 0 0.66151 1 6 12 43.74 33.50 0 0.66151 1 6 12 3.92 31.02 0 0.66151 -2 -6 -12 40.02 31.84 0 0.66151 -2 -6 -12 76.98 32.02 0 0.66151 2 6 12 98.54 31.55 0 0.66151 2 6 12 34.59 31.54 0 0.66151 3 6 12 16.34 43.98 0 0.66151 3 6 12 -18.11 43.35 0 0.66151 -3 -6 -12 47.40 43.02 0 0.66151 4 6 12 9.54 31.15 0 0.66151 4 6 12 -25.77 43.31 0 0.66151 -4 -6 -12 -23.23 43.27 0 0.66151 -5 -6 -12 156.59 32.54 0 0.66151 5 6 12 184.68 32.47 0 0.66151 5 6 12 156.08 32.01 0 0.66151 -6 -6 -12 23.92 42.32 0 0.66151 6 6 12 60.19 31.01 0 0.66151 6 6 12 36.72 42.48 0 0.66151 2 7 12 41.20 31.51 0 0.66151 2 7 12 55.87 30.22 0 0.66151 -2 -7 -12 47.34 31.97 0 0.66151 -2 -7 -12 -8.50 30.79 0 0.66151 3 7 12 21.39 44.17 0 0.66151 3 7 12 83.34 43.00 0 0.66151 -3 -7 -12 72.12 43.61 0 0.66151 -4 -7 -12 39.17 30.30 0 0.66151 4 7 12 -11.14 44.82 0 0.66151 4 7 12 28.38 30.28 0 0.66151 5 7 12 -7.90 44.55 0 0.66151 5 7 12 57.75 30.51 0 0.66151 -5 -7 -12 54.31 30.56 0 0.66151 6 7 12 78.31 33.83 0 0.66151 -6 -7 -12 69.43 34.97 0 0.66151 3 8 12 67.16 30.96 0 0.66151 -3 -8 -12 41.49 30.69 0 0.66151 4 8 12 14.71 35.18 0 0.66151 -4 -8 -12 42.45 29.39 0 0.66151 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 92949 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.65739(15) 0.43788(14) 0.07937(12) 0.0244(4) Uani 1 1 d . . . . . Cu2 Cu 0.000000 0.000000 0.500000 0.0386(5) Uani 1 2 d S . P . . Cl1 Cl 0.6056(3) 0.3862(3) -0.1064(3) 0.0302(6) Uani 1 1 d . . . . . O1 O 0.8613(9) 0.6171(8) -0.0749(7) 0.0280(15) Uani 1 1 d . . . . . O2 O 0.4960(9) 0.2605(8) 0.2861(7) 0.0302(15) Uani 1 1 d . . . . . O3 O 1.0533(11) 0.7831(10) -0.0741(9) 0.048(2) Uani 1 1 d . . . . . O4 O 0.4169(11) 0.1640(9) 0.5561(8) 0.0404(19) Uani 1 1 d . . . . . O5 O 0.1391(13) 0.2057(11) 0.3612(9) 0.055(2) Uani 1 1 d . . . . . O6 O -0.1671(10) 0.0496(9) 0.3945(8) 0.0403(19) Uani 1 1 d . . . . . N1 N 0.7308(10) 0.4724(9) 0.2325(8) 0.0211(16) Uani 1 1 d . . . . . C1 C 0.5105(13) 0.2559(12) 0.4177(10) 0.028(2) Uani 1 1 d . . . . . C2 C 0.6503(12) 0.3804(12) 0.3879(10) 0.026(2) Uani 1 1 d . . . . . C3 C 0.6900(13) 0.4070(12) 0.5013(11) 0.030(2) Uani 1 1 d . . . . . H3 H 0.635832 0.341706 0.609941 0.036 Uiso 1 1 calc R U . . . C4 C 0.8133(14) 0.5339(14) 0.4515(12) 0.038(3) Uani 1 1 d . . . . . H4 H 0.838835 0.555375 0.528011 0.045 Uiso 1 1 calc R U . . . C5 C 0.9001(14) 0.6305(13) 0.2848(12) 0.033(2) Uani 1 1 d . . . . . H5 H 0.983230 0.715125 0.249203 0.039 Uiso 1 1 calc R U . . . C6 C 0.8549(13) 0.5926(12) 0.1783(11) 0.026(2) Uani 1 1 d . . . . . C7 C 0.9315(13) 0.6758(12) -0.0061(10) 0.027(2) Uani 1 1 d . . . . . O7 O 0.216(5) -0.0497(17) 0.257(2) 0.27(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0260(6) 0.0300(7) 0.0152(5) -0.0056(5) -0.0090(4) -0.0058(5) Cu2 0.0272(10) 0.0270(11) 0.0496(11) 0.0006(9) -0.0172(8) -0.0081(9) Cl1 0.0381(13) 0.0365(15) 0.0251(10) -0.0175(10) -0.0170(10) 0.0067(11) O1 0.029(3) 0.029(4) 0.017(3) -0.002(3) -0.006(3) -0.010(3) O2 0.034(4) 0.033(4) 0.020(3) -0.004(3) -0.012(3) -0.008(3) O3 0.045(5) 0.049(6) 0.029(4) -0.002(4) -0.006(3) -0.030(5) O4 0.046(4) 0.041(5) 0.020(3) 0.004(3) -0.013(3) -0.019(4) O5 0.057(5) 0.057(6) 0.035(4) 0.006(4) -0.022(4) -0.026(5) O6 0.036(4) 0.042(5) 0.029(3) 0.003(3) -0.013(3) -0.010(4) N1 0.022(4) 0.022(4) 0.019(3) -0.005(3) -0.010(3) -0.004(3) C1 0.024(5) 0.036(6) 0.016(4) -0.004(4) -0.007(4) -0.003(5) C2 0.024(5) 0.031(6) 0.017(4) -0.004(4) -0.008(4) -0.001(4) C3 0.031(5) 0.038(6) 0.018(4) -0.007(4) -0.011(4) 0.000(5) C4 0.034(6) 0.062(8) 0.025(5) -0.022(5) -0.015(4) 0.003(6) C5 0.030(5) 0.039(7) 0.029(5) -0.014(5) -0.011(4) -0.005(5) C6 0.028(5) 0.027(6) 0.027(4) -0.013(4) -0.013(4) 0.002(4) C7 0.023(5) 0.031(6) 0.019(4) -0.004(4) -0.007(4) 0.000(5) O7 0.71(6) 0.056(9) 0.133(15) -0.021(9) -0.26(3) 0.01(2) 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' Cl Cl 0.1484 0.1585 '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' H H 0.0000 0.0000 '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 N1 Cu1 O2 80.6(3) . . N1 Cu1 O1 79.6(3) . . O2 Cu1 O1 159.7(2) . . N1 Cu1 Cl1 172.7(2) . . O2 Cu1 Cl1 100.9(2) . . O1 Cu1 Cl1 98.13(19) . . N1 Cu1 Cl1 96.9(2) . 2_665 O2 Cu1 Cl1 92.1(2) . 2_665 O1 Cu1 Cl1 94.7(2) . 2_665 Cl1 Cu1 Cl1 90.24(9) . 2_665 O6 Cu2 O6 180.0 . 2_556 O6 Cu2 O5 90.3(3) . 2_556 O6 Cu2 O5 89.7(3) 2_556 2_556 O6 Cu2 O5 89.7(3) . . O6 Cu2 O5 90.3(3) 2_556 . O5 Cu2 O5 180.0 2_556 . Cu1 Cl1 Cu1 89.76(9) . 2_665 C7 O1 Cu1 115.8(6) . . C1 O2 Cu1 114.2(6) . . C2 N1 C6 123.0(8) . . C2 N1 Cu1 118.5(7) . . C6 N1 Cu1 118.5(6) . . O4 C1 O2 124.4(9) . . O4 C1 C2 121.4(8) . . O2 C1 C2 114.1(8) . . N1 C2 C3 120.3(9) . . N1 C2 C1 112.5(7) . . C3 C2 C1 127.2(8) . . C2 C3 C4 118.8(9) . . C2 C3 H3 120.6 . . C4 C3 H3 120.6 . . C3 C4 C5 120.4(9) . . C3 C4 H4 119.8 . . C5 C4 H4 119.8 . . C6 C5 C4 116.7(10) . . C6 C5 H5 121.7 . . C4 C5 H5 121.7 . . N1 C6 C5 120.8(9) . . N1 C6 C7 112.5(8) . . C5 C6 C7 126.7(10) . . O3 C7 O1 126.7(8) . . O3 C7 C6 119.9(9) . . O1 C7 C6 113.3(9) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 N1 1.928(7) . Cu1 O2 2.045(7) . Cu1 O1 2.059(7) . Cu1 Cl1 2.212(2) . Cu1 Cl1 2.692(3) 2_665 Cu2 O6 1.965(7) . Cu2 O6 1.965(7) 2_556 Cu2 O5 1.979(9) 2_556 Cu2 O5 1.979(9) . O1 C7 1.289(12) . O2 C1 1.311(10) . O3 C7 1.227(13) . O4 C1 1.235(11) . N1 C2 1.328(11) . N1 C6 1.343(13) . C1 C2 1.528(15) . C2 C3 1.362(12) . C3 C4 1.397(16) . C3 H3 0.9300 . C4 C5 1.420(14) . C4 H4 0.9300 . C5 C6 1.377(13) . C5 H5 0.9300 . C6 C7 1.528(12) . 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 Cu1 O2 C1 O4 175.2(9) . . . . Cu1 O2 C1 C2 -2.3(10) . . . . C6 N1 C2 C3 1.1(14) . . . . Cu1 N1 C2 C3 -175.7(7) . . . . C6 N1 C2 C1 178.1(8) . . . . Cu1 N1 C2 C1 1.3(11) . . . . O4 C1 C2 N1 -176.8(9) . . . . O2 C1 C2 N1 0.8(12) . . . . O4 C1 C2 C3 0.0(16) . . . . O2 C1 C2 C3 177.6(9) . . . . N1 C2 C3 C4 1.3(14) . . . . C1 C2 C3 C4 -175.2(10) . . . . C2 C3 C4 C5 -2.1(16) . . . . C3 C4 C5 C6 0.5(16) . . . . C2 N1 C6 C5 -2.8(14) . . . . Cu1 N1 C6 C5 174.0(7) . . . . C2 N1 C6 C7 177.8(8) . . . . Cu1 N1 C6 C7 -5.4(10) . . . . C4 C5 C6 N1 1.9(15) . . . . C4 C5 C6 C7 -178.7(10) . . . . Cu1 O1 C7 O3 -179.7(9) . . . . Cu1 O1 C7 C6 3.5(10) . . . . N1 C6 C7 O3 -176.1(9) . . . . C5 C6 C7 O3 4.5(16) . . . . N1 C6 C7 O1 1.0(12) . . . . C5 C6 C7 O1 -178.4(9) . . . .