#------------------------------------------------------------------------------ #$Date: 2019-11-17 14:36:13 +0200 (Sun, 17 Nov 2019) $ #$Revision: 230538 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/72/7057233.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_7057233 loop_ _publ_author_name 'Dutta, Basudeb' 'Dey, Arka' 'Naskar, Kaushik' 'Ahmed, Faruk' 'Purkait, Rakesh' 'Islam, Sakhiul' 'Ghosh, Soumen' 'Sinha, Chittaranjan' 'Ray, Partha Pratim' 'Mir, Mohammad Hedayetullah' _publ_section_title ; Cu(ii)-Based binuclear compound for the application of photosensitive electronic devices ; _journal_issue 11 _journal_name_full 'New Journal of Chemistry' _journal_page_first 8629 _journal_paper_doi 10.1039/C8NJ00313K _journal_volume 42 _journal_year 2018 _chemical_formula_sum 'C40 H42 Cl2 Cu2 N6 O16' _chemical_formula_weight 1060.77 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/4 _audit_update_record ; 2017-05-15 deposited with the CCDC. 2018-04-02 downloaded from the CCDC. ; _cell_angle_alpha 101.860(4) _cell_angle_beta 96.035(5) _cell_angle_gamma 105.536(4) _cell_formula_units_Z 1 _cell_length_a 8.3736(8) _cell_length_b 10.9069(9) _cell_length_c 14.1280(14) _cell_measurement_reflns_used 9827 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 28.31 _cell_measurement_theta_min 2.56 _cell_volume 1198.9(2) _computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1383 _diffrn_reflns_av_unetI/netI 0.0608 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 33320 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.316 _diffrn_reflns_theta_min 2.184 _exptl_absorpt_coefficient_mu 1.071 _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.469 _exptl_crystal_description block _exptl_crystal_F_000 544 _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.51 _exptl_crystal_size_min 0.47 _refine_diff_density_max 0.742 _refine_diff_density_min -0.765 _refine_diff_density_rms 0.094 _refine_ls_extinction_coef 0.018(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/4 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 5960 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0523 _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^)+(0.0747P)^2^+1.1443P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1471 _refine_ls_wR_factor_ref 0.1580 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5233 _reflns_number_total 5960 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8nj00313k2.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 7057233.cif.' _cod_original_cell_volume 1198.94(19) _cod_database_code 7057233 _shelx_shelxl_version_number 2016/4 _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 SIR92 run in space group P -1 shelx.res created by SHELXL-2016/4 at 13:08:34 on 18-Mar-2017 CELL 0.71073 8.3736 10.9069 14.1280 101.860 96.035 105.536 ZERR 1.00 0.0008 0.0009 0.0014 0.004 0.005 0.004 LATT 1 SFAC C H N O CL CU UNIT 40 42 6 16 2 2 MERG 2 FMAP 2 PLAN 25 ACTA CONF L.S. 40 TEMP 0.00 WGHT 0.074700 1.144300 EXTI 0.018360 FVAR 0.57367 CU1 6 0.435284 0.309556 0.822557 11.00000 0.01946 0.03678 = 0.02574 0.00817 -0.00150 0.00429 CL1 5 0.262110 0.758656 0.735265 11.00000 0.06607 0.04985 = 0.07993 0.01287 -0.01522 0.01566 O1 4 0.655370 0.388596 0.914894 11.00000 0.01862 0.04529 = 0.02979 0.00182 -0.00172 0.00756 O1W 4 0.374219 0.508426 0.887545 11.00000 0.05635 0.04291 = 0.03749 0.00617 0.00893 0.02226 N2 3 0.210344 0.227190 0.730997 11.00000 0.02420 0.03502 = 0.02704 0.00925 -0.00023 0.00480 N1 3 0.338134 0.230112 0.927847 11.00000 0.02399 0.03200 = 0.03121 0.00937 -0.00085 0.00972 N3 3 0.541796 0.388335 0.719087 11.00000 0.02718 0.03525 = 0.03026 0.00734 0.00213 0.00580 O2 4 0.815360 0.267401 0.855007 11.00000 0.03991 0.07059 = 0.09557 -0.03280 -0.01109 0.02362 C15 1 0.702084 0.495856 0.577944 11.00000 0.03853 0.06921 = 0.04905 0.03092 0.01363 0.01874 C4 1 0.360450 0.113303 1.051156 11.00000 0.05377 0.04920 = 0.04702 0.02491 0.00771 0.02580 AFIX 43 H4 2 0.420412 0.068499 1.082807 11.00000 -1.20000 AFIX 0 C7 1 0.144877 0.096582 0.703646 11.00000 0.03708 0.03692 = 0.04000 0.01037 0.00067 0.00870 AFIX 43 H7 2 0.203656 0.045285 0.728017 11.00000 -1.20000 AFIX 0 C3 1 0.212139 0.128224 1.080004 11.00000 0.04890 0.03752 = 0.03440 0.01286 0.00865 0.00742 C9 1 -0.097831 0.108011 0.604628 11.00000 0.02542 0.06648 = 0.02886 -0.00014 -0.00087 0.00501 C8 1 -0.005376 0.035128 0.641135 11.00000 0.03697 0.04133 = 0.04165 0.00052 0.00287 -0.00070 AFIX 43 H8 2 -0.045215 -0.056024 0.623237 11.00000 -1.20000 AFIX 0 C19 1 0.792640 0.362652 0.908541 11.00000 0.02220 0.04535 = 0.03806 0.00115 -0.00139 0.00907 C5 1 0.419034 0.164373 0.976123 11.00000 0.03728 0.04665 = 0.04222 0.01673 0.00633 0.02117 AFIX 43 H5 2 0.518701 0.153025 0.957968 11.00000 -1.20000 AFIX 0 C1 1 0.195558 0.245380 0.955762 11.00000 0.02752 0.04978 = 0.04363 0.01999 0.00687 0.01682 AFIX 43 H1 2 0.137637 0.290403 0.922966 11.00000 -1.20000 AFIX 0 C2 1 0.131045 0.197545 1.030630 11.00000 0.03656 0.05663 = 0.04789 0.02030 0.01401 0.01723 AFIX 43 H2 2 0.032379 0.211768 1.048277 11.00000 -1.20000 AFIX 0 C10 1 -0.029731 0.243372 0.633295 11.00000 0.03427 0.06138 = 0.05105 0.01948 -0.00485 0.01754 AFIX 43 H10 2 -0.086671 0.296823 0.610482 11.00000 -1.20000 AFIX 0 C11 1 0.123067 0.298644 0.695893 11.00000 0.03483 0.04047 = 0.04507 0.01331 -0.00640 0.01046 AFIX 43 H11 2 0.166779 0.389585 0.714275 11.00000 -1.20000 AFIX 0 C14 1 0.722142 0.567557 0.673118 11.00000 0.06360 0.04985 = 0.06493 0.01694 0.02003 -0.00346 AFIX 43 H14 2 0.791699 0.653740 0.691806 11.00000 -1.20000 AFIX 0 C16 1 0.601739 0.368571 0.555858 11.00000 0.05011 0.06531 = 0.03206 0.01350 0.00972 0.01959 AFIX 43 H16 2 0.585469 0.315899 0.492779 11.00000 -1.20000 AFIX 0 C6 1 0.147178 0.073334 1.162579 11.00000 0.08274 0.06165 = 0.05144 0.02987 0.02459 0.01897 AFIX 33 H6A 2 0.221337 0.028911 1.186750 11.00000 -1.50000 H6B 2 0.141974 0.143548 1.214589 11.00000 -1.50000 H6C 2 0.036751 0.012504 1.139112 11.00000 -1.50000 AFIX 0 C17 1 0.524476 0.318180 0.627296 11.00000 0.04113 0.04456 = 0.03198 0.00656 0.00285 0.00822 AFIX 43 H17 2 0.457274 0.231293 0.610561 11.00000 -1.20000 AFIX 0 C18 1 0.788553 0.556224 0.503879 11.00000 0.06521 0.10687 = 0.06876 0.05429 0.02961 0.02760 AFIX 33 H18A 2 0.852376 0.645716 0.534034 11.00000 -1.50000 H18B 2 0.862655 0.508095 0.479821 11.00000 -1.50000 H18C 2 0.706094 0.553585 0.450273 11.00000 -1.50000 AFIX 0 C12 1 -0.265039 0.044979 0.537435 11.00000 0.03506 0.09351 = 0.05185 -0.00883 -0.01110 0.00257 AFIX 33 H12A 2 -0.308750 0.111892 0.520370 11.00000 -1.50000 H12B 2 -0.250563 -0.010783 0.478936 11.00000 -1.50000 H12C 2 -0.342326 -0.006327 0.570194 11.00000 -1.50000 AFIX 0 C13 1 0.640011 0.512722 0.740990 11.00000 0.05960 0.04091 = 0.04370 0.00520 0.01548 -0.00152 AFIX 43 H13 2 0.653437 0.564117 0.804254 11.00000 -1.20000 AFIX 0 O3 4 0.264223 0.853307 0.816524 11.00000 0.15597 0.14856 = 0.13979 -0.04230 -0.03251 0.08615 O6 4 0.136309 0.753982 0.659788 11.00000 0.12397 0.14636 = 0.14932 0.05206 -0.06374 0.02046 O4 4 0.256422 0.641466 0.748774 11.00000 0.33128 0.07714 = 0.16339 0.05251 -0.05394 0.05626 O5 4 0.416652 0.807955 0.706709 11.00000 0.10998 0.22179 = 0.15461 0.00046 0.02929 0.01688 O2W 4 0.524028 0.106519 0.746022 11.00000 0.04521 0.05595 = 0.06777 0.01512 0.00161 0.01589 C20 1 0.940254 0.461438 0.973958 11.00000 0.02200 0.04806 = 0.04311 0.00290 0.00016 0.01358 HKLF 4 REM SIR92 run in space group P -1 REM R1 = 0.0523 for 5233 Fo > 4sig(Fo) and 0.0600 for all 5960 data REM 299 parameters refined using 0 restraints END WGHT 0.0742 1.1445 REM Highest difference peak 0.742, deepest hole -0.765, 1-sigma level 0.094 Q1 1 0.3879 0.6901 0.7542 11.00000 0.05 0.74 Q2 1 0.4203 0.2272 0.7866 11.00000 0.05 0.70 Q3 1 0.2019 0.6917 0.8198 11.00000 0.05 0.65 Q4 1 0.4589 0.3882 0.8614 11.00000 0.05 0.63 Q5 1 0.5336 0.0433 0.7146 11.00000 0.05 0.58 Q6 1 0.2419 0.7530 0.8456 11.00000 0.05 0.53 Q7 1 0.6332 0.1413 0.7779 11.00000 0.05 0.53 Q8 1 0.3001 0.2572 0.7638 11.00000 0.05 0.53 Q9 1 0.3329 0.3442 0.8508 11.00000 0.05 0.51 Q10 1 0.3380 0.5600 0.8607 11.00000 0.05 0.50 Q11 1 0.1696 0.8162 0.7716 11.00000 0.05 0.47 Q12 1 0.0379 0.0869 1.1643 11.00000 0.05 0.46 Q13 1 0.5212 0.2574 0.7918 11.00000 0.05 0.45 Q14 1 0.1806 0.6179 0.6804 11.00000 0.05 0.45 Q15 1 0.1183 0.6728 0.6811 11.00000 0.05 0.44 Q16 1 0.5118 0.4247 0.8027 11.00000 0.05 0.44 Q17 1 0.3032 0.8407 0.6823 11.00000 0.05 0.44 Q18 1 0.1329 -0.0185 1.1447 11.00000 0.05 0.42 Q19 1 0.3731 0.5430 0.9489 11.00000 0.05 0.42 Q20 1 0.5710 0.3593 0.8798 11.00000 0.05 0.42 Q21 1 0.1038 0.6568 0.7261 11.00000 0.05 0.41 Q22 1 0.3689 0.1952 0.8469 11.00000 0.05 0.36 Q23 1 0.3517 0.8719 0.7724 11.00000 0.05 0.35 Q24 1 0.2566 0.1226 1.2242 11.00000 0.05 0.35 Q25 1 -0.0795 0.1652 0.6359 11.00000 0.05 0.35 ; _shelx_res_checksum 11588 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 CU1 Cu 0.43528(3) 0.30956(3) 0.82256(2) 0.02847(13) Uani 1 1 d . . CL1 Cl 0.26211(14) 0.75866(9) 0.73527(9) 0.0682(3) Uani 1 1 d . . O1 O 0.6554(2) 0.38860(19) 0.91489(13) 0.0332(4) Uani 1 1 d . . O1W O 0.3742(3) 0.5084(2) 0.88755(15) 0.0446(5) Uani 1 1 d . . N2 N 0.2103(3) 0.2272(2) 0.73100(15) 0.0297(4) Uani 1 1 d . . N1 N 0.3381(3) 0.2301(2) 0.92785(15) 0.0290(4) Uani 1 1 d . . N3 N 0.5418(3) 0.3883(2) 0.71909(16) 0.0319(4) Uani 1 1 d . . O2 O 0.8154(3) 0.2674(3) 0.8550(2) 0.0770(10) Uani 1 1 d . . C15 C 0.7021(4) 0.4959(4) 0.5779(3) 0.0487(7) Uani 1 1 d . . C4 C 0.3605(4) 0.1133(3) 1.0512(2) 0.0459(7) Uani 1 1 d . . H4 H 0.420412 0.068499 1.082807 0.055 Uiso 1 1 calc R U C7 C 0.1449(4) 0.0966(3) 0.7036(2) 0.0388(6) Uani 1 1 d . . H7 H 0.203656 0.045285 0.728017 0.047 Uiso 1 1 calc R U C3 C 0.2121(4) 0.1282(3) 1.0800(2) 0.0406(6) Uani 1 1 d . . C9 C -0.0978(4) 0.1080(3) 0.6046(2) 0.0442(7) Uani 1 1 d . . C8 C -0.0054(4) 0.0351(3) 0.6411(2) 0.0442(7) Uani 1 1 d . . H8 H -0.045215 -0.056024 0.623237 0.053 Uiso 1 1 calc R U C19 C 0.7926(3) 0.3627(3) 0.9085(2) 0.0373(6) Uani 1 1 d . . C5 C 0.4190(4) 0.1644(3) 0.9761(2) 0.0394(6) Uani 1 1 d . . H5 H 0.518701 0.153025 0.957968 0.047 Uiso 1 1 calc R U C1 C 0.1956(3) 0.2454(3) 0.9558(2) 0.0379(6) Uani 1 1 d . . H1 H 0.137637 0.290403 0.922966 0.045 Uiso 1 1 calc R U C2 C 0.1310(4) 0.1975(3) 1.0306(2) 0.0447(7) Uani 1 1 d . . H2 H 0.032379 0.211768 1.048277 0.054 Uiso 1 1 calc R U C10 C -0.0297(4) 0.2434(3) 0.6333(2) 0.0483(7) Uani 1 1 d . . H10 H -0.086671 0.296823 0.610482 0.058 Uiso 1 1 calc R U C11 C 0.1231(4) 0.2986(3) 0.6959(2) 0.0408(6) Uani 1 1 d . . H11 H 0.166779 0.389585 0.714275 0.049 Uiso 1 1 calc R U C14 C 0.7221(6) 0.5676(4) 0.6731(3) 0.0624(10) Uani 1 1 d . . H14 H 0.791699 0.653740 0.691806 0.075 Uiso 1 1 calc R U C16 C 0.6017(4) 0.3686(4) 0.5559(2) 0.0482(7) Uani 1 1 d . . H16 H 0.585469 0.315899 0.492779 0.058 Uiso 1 1 calc R U C6 C 0.1472(6) 0.0733(4) 1.1626(3) 0.0623(10) Uani 1 1 d . . H6A H 0.221337 0.028911 1.186750 0.093 Uiso 1 1 calc R U H6B H 0.141974 0.143548 1.214589 0.093 Uiso 1 1 calc R U H6C H 0.036751 0.012504 1.139112 0.093 Uiso 1 1 calc R U C17 C 0.5245(4) 0.3182(3) 0.6273(2) 0.0408(6) Uani 1 1 d . . H17 H 0.457274 0.231293 0.610561 0.049 Uiso 1 1 calc R U C18 C 0.7886(6) 0.5562(5) 0.5039(3) 0.0735(12) Uani 1 1 d . . H18A H 0.852376 0.645716 0.534034 0.110 Uiso 1 1 calc R U H18B H 0.862655 0.508095 0.479821 0.110 Uiso 1 1 calc R U H18C H 0.706094 0.553585 0.450273 0.110 Uiso 1 1 calc R U C12 C -0.2650(5) 0.0450(5) 0.5374(3) 0.0689(12) Uani 1 1 d . . H12A H -0.308750 0.111892 0.520370 0.103 Uiso 1 1 calc R U H12B H -0.250563 -0.010783 0.478936 0.103 Uiso 1 1 calc R U H12C H -0.342326 -0.006327 0.570194 0.103 Uiso 1 1 calc R U C13 C 0.6400(5) 0.5127(3) 0.7410(2) 0.0516(8) Uani 1 1 d . . H13 H 0.653437 0.564117 0.804254 0.062 Uiso 1 1 calc R U O3 O 0.2642(8) 0.8533(6) 0.8165(4) 0.156(2) Uani 1 1 d . . O6 O 0.1363(7) 0.7540(6) 0.6598(4) 0.148(2) Uani 1 1 d . . O4 O 0.2564(11) 0.6415(5) 0.7488(5) 0.195(4) Uani 1 1 d . . O5 O 0.4167(8) 0.8080(8) 0.7067(5) 0.175(3) Uani 1 1 d . . O2W O 0.5240(3) 0.1065(3) 0.7460(2) 0.0567(6) Uani 1 1 d . . C20 C 0.9403(3) 0.4614(3) 0.9740(2) 0.0387(6) 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 0.01946(19) 0.03678(19) 0.02574(18) 0.00817(12) -0.00150(11) 0.00429(13) CL1 0.0661(6) 0.0499(5) 0.0799(7) 0.0129(4) -0.0152(5) 0.0157(4) O1 0.0186(8) 0.0453(10) 0.0298(8) 0.0018(7) -0.0017(7) 0.0076(7) O1W 0.0564(13) 0.0429(10) 0.0375(10) 0.0062(8) 0.0089(9) 0.0223(10) N2 0.0242(10) 0.0350(10) 0.0270(9) 0.0093(8) -0.0002(8) 0.0048(8) N1 0.0240(10) 0.0320(9) 0.0312(10) 0.0094(8) -0.0008(8) 0.0097(8) N3 0.0272(10) 0.0352(10) 0.0303(10) 0.0073(8) 0.0021(8) 0.0058(8) O2 0.0399(13) 0.0706(17) 0.096(2) -0.0328(16) -0.0111(13) 0.0236(13) C15 0.0385(16) 0.069(2) 0.0490(17) 0.0309(15) 0.0136(13) 0.0187(15) C4 0.0538(19) 0.0492(16) 0.0470(16) 0.0249(13) 0.0077(14) 0.0258(14) C7 0.0371(15) 0.0369(13) 0.0400(14) 0.0104(11) 0.0007(11) 0.0087(11) C3 0.0489(17) 0.0375(13) 0.0344(13) 0.0129(11) 0.0087(12) 0.0074(12) C9 0.0254(13) 0.0665(19) 0.0289(12) -0.0001(12) -0.0009(10) 0.0050(13) C8 0.0370(15) 0.0413(14) 0.0416(15) 0.0005(12) 0.0029(12) -0.0007(12) C19 0.0222(12) 0.0454(14) 0.0381(13) 0.0012(11) -0.0014(10) 0.0091(10) C5 0.0373(15) 0.0467(14) 0.0422(14) 0.0167(12) 0.0063(11) 0.0212(12) C1 0.0275(13) 0.0498(15) 0.0436(14) 0.0200(12) 0.0069(11) 0.0168(11) C2 0.0366(15) 0.0566(17) 0.0479(16) 0.0203(14) 0.0140(13) 0.0172(13) C10 0.0343(15) 0.0614(19) 0.0510(17) 0.0195(15) -0.0048(13) 0.0175(14) C11 0.0348(14) 0.0405(13) 0.0451(15) 0.0133(12) -0.0064(12) 0.0105(11) C14 0.064(2) 0.0498(18) 0.065(2) 0.0169(16) 0.0200(19) -0.0035(17) C16 0.0501(18) 0.0653(19) 0.0321(13) 0.0135(13) 0.0097(13) 0.0196(15) C6 0.083(3) 0.062(2) 0.0514(19) 0.0299(17) 0.0246(19) 0.019(2) C17 0.0411(15) 0.0446(14) 0.0320(13) 0.0066(11) 0.0028(11) 0.0082(12) C18 0.065(3) 0.107(3) 0.069(3) 0.054(3) 0.030(2) 0.028(2) C12 0.0351(18) 0.094(3) 0.052(2) -0.009(2) -0.0111(15) 0.0026(18) C13 0.060(2) 0.0409(15) 0.0437(16) 0.0052(12) 0.0155(15) -0.0015(14) O3 0.156(5) 0.149(4) 0.140(4) -0.042(4) -0.033(4) 0.086(4) O6 0.124(4) 0.146(4) 0.149(4) 0.052(4) -0.064(3) 0.020(3) O4 0.331(10) 0.077(3) 0.163(5) 0.053(3) -0.054(6) 0.056(4) O5 0.110(4) 0.222(7) 0.155(5) 0.000(5) 0.029(4) 0.017(4) O2W 0.0452(13) 0.0559(13) 0.0678(16) 0.0151(12) 0.0016(12) 0.0159(11) C20 0.0220(11) 0.0481(14) 0.0431(14) 0.0029(11) 0.0002(10) 0.0136(10) 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' 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' 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 O1 CU1 N1 88.55(8) . O1 CU1 N3 89.48(9) . N1 CU1 N3 177.65(8) . O1 CU1 N2 178.79(8) . N1 CU1 N2 90.26(9) . N3 CU1 N2 91.72(9) . O1 CU1 O1W 86.15(8) . N1 CU1 O1W 91.02(8) . N3 CU1 O1W 90.12(8) . N2 CU1 O1W 94.06(9) . O4 CL1 O3 116.8(4) . O4 CL1 O5 106.7(6) . O3 CL1 O5 103.3(4) . O4 CL1 O6 112.6(4) . O3 CL1 O6 109.3(4) . O5 CL1 O6 107.1(4) . C19 O1 CU1 128.68(17) . C11 N2 C7 117.5(2) . C11 N2 CU1 122.45(19) . C7 N2 CU1 120.02(19) . C1 N1 C5 117.4(2) . C1 N1 CU1 121.75(18) . C5 N1 CU1 120.76(19) . C17 N3 C13 117.0(3) . C17 N3 CU1 122.00(19) . C13 N3 CU1 120.9(2) . C16 C15 C14 116.8(3) . C16 C15 C18 122.6(4) . C14 C15 C18 120.6(4) . C5 C4 C3 120.2(3) . N2 C7 C8 122.8(3) . C2 C3 C4 116.7(3) . C2 C3 C6 122.6(3) . C4 C3 C6 120.7(3) . C8 C9 C10 116.7(3) . C8 C9 C12 122.2(3) . C10 C9 C12 121.0(3) . C7 C8 C9 120.4(3) . O2 C19 O1 127.6(3) . O2 C19 C20 118.0(3) . O1 C19 C20 114.3(2) . N1 C5 C4 122.6(3) . N1 C1 C2 122.8(3) . C1 C2 C3 120.2(3) . C11 C10 C9 119.8(3) . N2 C11 C10 122.8(3) . C15 C14 C13 120.6(3) . C15 C16 C17 120.1(3) . N3 C17 C16 123.1(3) . N3 C13 C14 122.4(3) . C20 C20 C19 178.7(4) 2_767 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 CU1 O1 2.0056(17) . CU1 N1 2.008(2) . CU1 N3 2.013(2) . CU1 N2 2.033(2) . CU1 O1W 2.384(2) . CL1 O4 1.320(4) . CL1 O3 1.372(5) . CL1 O5 1.397(6) . CL1 O6 1.401(4) . O1 C19 1.263(3) . N2 C11 1.332(3) . N2 C7 1.338(3) . N1 C1 1.337(3) . N1 C5 1.342(3) . N3 C17 1.335(3) . N3 C13 1.338(4) . O2 C19 1.225(4) . C15 C16 1.368(5) . C15 C14 1.378(5) . C15 C18 1.497(5) . C4 C5 1.371(4) . C4 C3 1.386(5) . C7 C8 1.372(4) . C3 C2 1.383(4) . C3 C6 1.504(4) . C9 C8 1.383(5) . C9 C10 1.387(5) . C9 C12 1.507(4) . C19 C20 1.476(4) . C1 C2 1.371(4) . C10 C11 1.383(4) . C14 C13 1.380(5) . C16 C17 1.384(4) . C20 C20 1.179(6) 2_767 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 C11 N2 C7 C8 0.6(4) CU1 N2 C7 C8 -179.2(2) C5 C4 C3 C2 -0.9(5) C5 C4 C3 C6 -179.6(3) N2 C7 C8 C9 -1.1(5) C10 C9 C8 C7 0.9(5) C12 C9 C8 C7 -178.8(3) CU1 O1 C19 O2 -14.9(5) CU1 O1 C19 C20 164.7(2) C1 N1 C5 C4 0.3(4) CU1 N1 C5 C4 177.3(2) C3 C4 C5 N1 0.1(5) C5 N1 C1 C2 0.2(4) CU1 N1 C1 C2 -176.8(2) N1 C1 C2 C3 -1.1(5) C4 C3 C2 C1 1.4(5) C6 C3 C2 C1 -179.9(3) C8 C9 C10 C11 -0.4(5) C12 C9 C10 C11 179.3(3) C7 N2 C11 C10 -0.1(5) CU1 N2 C11 C10 179.8(2) C9 C10 C11 N2 0.0(5) C16 C15 C14 C13 -1.7(6) C18 C15 C14 C13 178.8(4) C14 C15 C16 C17 0.8(5) C18 C15 C16 C17 -179.8(3) C13 N3 C17 C16 -0.4(5) CU1 N3 C17 C16 -177.4(2) C15 C16 C17 N3 0.3(5) C17 N3 C13 C14 -0.6(5) CU1 N3 C13 C14 176.4(3) C15 C14 C13 N3 1.7(7)