#------------------------------------------------------------------------------ #$Date: 2019-11-17 09:06:29 +0200 (Sun, 17 Nov 2019) $ #$Revision: 229011 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229984.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_7229984 loop_ _publ_author_name 'Dankhoff, Katja' 'Weber, Birgit' _publ_section_title ; Novel Cu(ii) complexes with NNO-Schiff base-like ligands -- structures and magnetic properties ; _journal_issue 6 _journal_name_full CrystEngComm _journal_page_first 818 _journal_paper_doi 10.1039/C7CE02007D _journal_volume 20 _journal_year 2018 _chemical_formula_moiety 'C28 H32 Cu2 N4 O10, 4(H2 O)' _chemical_formula_sum 'C28 H40 Cu2 N4 O14' _chemical_formula_weight 783.72 _chemical_name_common '[CuL30iOAc]' _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2017-07-27 _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-01-11 deposited with the CCDC. 2018-01-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.7017(4) _cell_length_b 18.0339(11) _cell_length_c 21.7086(12) _cell_measurement_reflns_used 5354 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 28.46 _cell_measurement_theta_min 1.88 _cell_volume 3406.6(3) _computing_cell_refinement X-AREA-STOE _computing_data_collection X-AREA-STOE _computing_data_reduction X-AREA-STOE _computing_molecular_graphics ORTEP-III _computing_publication_material PLATON _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution SIR97 _diffrn_ambient_temperature 133(2) _diffrn_detector_area_resol_mean 9 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_device_type STOE-STADIVARI _diffrn_measurement_method omega-scan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0705 _diffrn_reflns_av_unetI/netI 0.1058 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 17827 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.495 _diffrn_reflns_theta_min 1.876 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.320 _exptl_absorpt_correction_type none _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.528 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1624 _exptl_crystal_size_max 0.198 _exptl_crystal_size_mid 0.049 _exptl_crystal_size_min 0.048 _refine_diff_density_max 0.359 _refine_diff_density_min -0.305 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.728 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 233 _refine_ls_number_reflns 4130 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.728 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0343 _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^)+(0.0125P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.0624 _reflns_number_gt 1910 _reflns_number_total 4130 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce02007d2.cif _cod_data_source_block cl083 _cod_depositor_comments 'Adding full bibliography for 7229962--7229987.cif.' _cod_database_code 7229984 _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 ; shelx.res created by SHELXL-2014/7 TITL SIR97 run in space group P 21/c New: Pbca CELL 0.71073 8.7017 18.0339 21.7086 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0011 0.0012 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H CU N O UNIT 112 160 8 16 56 MERG 2 FMAP 2 PLAN 10 ACTA BOND $H CONF LIST 4 L.S. 20 TEMP -140.00 WGHT 0.012500 FVAR 0.27069 C1 1 0.136557 0.122804 -0.086886 11.00000 0.02138 0.03366 = 0.02681 0.00495 -0.00204 -0.00436 AFIX 43 H1 2 0.063147 0.090378 -0.104875 11.00000 -1.20000 AFIX 0 C2 1 0.153350 0.192848 -0.110789 11.00000 0.02678 0.03989 = 0.03163 0.01186 -0.00360 0.00159 AFIX 43 H2 2 0.092465 0.208502 -0.144705 11.00000 -1.20000 AFIX 0 C3 1 0.259431 0.239983 -0.084976 11.00000 0.03497 0.02343 = 0.03572 0.01359 0.00685 0.00080 AFIX 43 H3 2 0.272689 0.288700 -0.100754 11.00000 -1.20000 AFIX 0 C4 1 0.346645 0.215561 -0.035719 11.00000 0.02769 0.02723 = 0.02747 0.00203 0.00288 -0.00323 AFIX 43 H4 2 0.420345 0.247320 -0.017110 11.00000 -1.20000 AFIX 0 C5 1 0.325019 0.144257 -0.013951 11.00000 0.02030 0.02503 = 0.01949 0.00063 0.00293 0.00028 C6 1 0.415667 0.114010 0.039506 11.00000 0.02282 0.02375 = 0.02507 0.00335 -0.00053 -0.00453 AFIX 23 H6A 2 0.526599 0.114131 0.029383 11.00000 -1.20000 H6B 2 0.399823 0.145646 0.076230 11.00000 -1.20000 AFIX 0 C7 1 0.435347 0.003665 0.097041 11.00000 0.01361 0.02889 = 0.02028 -0.00189 0.00147 -0.00031 AFIX 43 H7 2 0.513948 0.030229 0.117908 11.00000 -1.20000 AFIX 0 C8 1 0.406113 -0.069923 0.117352 11.00000 0.01664 0.02325 = 0.01926 0.00183 0.00107 0.00100 C9 1 0.297476 -0.116294 0.088587 11.00000 0.01647 0.02316 = 0.02131 0.00049 0.00707 0.00417 C10 1 0.269710 -0.194605 0.108268 11.00000 0.03168 0.02514 = 0.02838 0.00436 -0.00237 -0.00274 AFIX 133 H10A 2 0.218954 -0.194916 0.148566 11.00000 -1.50000 H10B 2 0.368069 -0.220842 0.111176 11.00000 -1.50000 H10C 2 0.203910 -0.219386 0.077962 11.00000 -1.50000 AFIX 0 C11 1 0.495993 -0.096850 0.170282 11.00000 0.01814 0.03473 = 0.02425 0.00273 0.00326 0.00456 C12 1 0.680972 -0.063559 0.245728 11.00000 0.04879 0.06528 = 0.03834 0.01549 -0.02546 -0.00344 AFIX 133 H12A 2 0.616065 -0.072017 0.281944 11.00000 -1.50000 H12B 2 0.753975 -0.023531 0.254444 11.00000 -1.50000 H12C 2 0.737491 -0.109053 0.235913 11.00000 -1.50000 AFIX 0 C13 1 0.084625 -0.069975 -0.098942 11.00000 0.02497 0.02195 = 0.01803 0.00064 -0.00135 -0.00009 C14 1 -0.035507 -0.098980 -0.142558 11.00000 0.02503 0.05808 = 0.03185 -0.02082 -0.00408 0.00264 AFIX 133 H14A 2 0.010719 -0.107190 -0.183154 11.00000 -1.50000 H14B 2 -0.118976 -0.062755 -0.146151 11.00000 -1.50000 H14C 2 -0.076526 -0.145892 -0.126782 11.00000 -1.50000 AFIX 0 CU1 3 0.199318 0.000602 0.003242 11.00000 0.01587 0.02029 = 0.01819 -0.00028 -0.00141 -0.00050 N1 4 0.220535 0.098455 -0.038820 11.00000 0.01822 0.02455 = 0.01974 0.00151 0.00156 0.00061 N2 4 0.364923 0.038119 0.052675 11.00000 0.01432 0.02447 = 0.01656 0.00018 0.00097 -0.00103 O1 5 0.214996 -0.095424 0.043131 11.00000 0.02291 0.02182 = 0.02397 0.00197 -0.00124 -0.00070 O2 5 0.491509 -0.157714 0.192817 11.00000 0.03716 0.03884 = 0.04313 0.01672 -0.01183 -0.00022 O3 5 0.585784 -0.043043 0.193992 11.00000 0.04585 0.03789 = 0.03498 0.01100 -0.02289 -0.00695 O4 5 0.036192 -0.035224 -0.051138 11.00000 0.01616 0.02773 = 0.01562 -0.00474 -0.00069 -0.00064 O5 5 0.222877 -0.078747 -0.110467 11.00000 0.01754 0.03337 = 0.02620 -0.00620 0.00359 0.00025 O21 5 -0.058373 0.277274 -0.225957 11.00000 0.03522 0.03297 = 0.02607 -0.00161 -0.00243 0.00269 O31 5 0.290386 -0.138690 -0.226321 11.00000 0.02604 0.04614 = 0.02925 -0.00835 0.00590 0.00133 H21A 2 -0.041188 0.248844 -0.248636 11.00000 0.03793 H21B 2 -0.121071 0.302526 -0.240055 11.00000 0.04367 H31A 2 0.365373 -0.156158 -0.225857 11.00000 0.03025 H31B 2 0.274145 -0.118657 -0.194058 11.00000 0.04267 HKLF 4 REM SIR97 run in space group P 21/c New: Pbca REM R1 = 0.0343 for 1910 Fo > 4sig(Fo) and 0.0985 for all 4130 data REM 233 parameters refined using 0 restraints END WGHT 0.0125 0.0000 REM Highest difference peak 0.359, deepest hole -0.305, 1-sigma level 0.071 Q1 1 0.1178 -0.0031 -0.0390 11.00000 0.05 0.36 Q2 1 0.1316 0.0017 0.0442 11.00000 0.05 0.34 Q3 1 0.2909 0.0259 0.0311 11.00000 0.05 0.32 Q4 1 0.2920 0.0049 0.0388 11.00000 0.05 0.31 Q5 1 -0.0075 -0.1516 -0.1561 11.00000 0.05 0.29 Q6 1 0.0214 -0.0896 -0.1124 11.00000 0.05 0.29 Q7 1 0.4955 -0.0004 0.0261 11.00000 0.05 0.29 Q8 1 -0.0334 -0.0041 -0.0655 11.00000 0.05 0.29 Q9 1 0.3763 0.0856 0.0503 11.00000 0.05 0.27 Q10 1 0.3100 0.0035 -0.0196 11.00000 0.05 0.27 ; _shelx_res_checksum 25061 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, 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 C1 C 0.1366(3) 0.1228(2) -0.08689(14) 0.0273(8) Uani 1 1 d . . H1 H 0.0631 0.0904 -0.1049 0.033 Uiso 1 1 calc R U C2 C 0.1534(4) 0.1928(2) -0.11079(16) 0.0328(8) Uani 1 1 d . . H2 H 0.0925 0.2085 -0.1447 0.039 Uiso 1 1 calc R U C3 C 0.2594(4) 0.2400(2) -0.08498(14) 0.0314(8) Uani 1 1 d . . H3 H 0.2727 0.2887 -0.1008 0.038 Uiso 1 1 calc R U C4 C 0.3466(4) 0.21556(19) -0.03572(14) 0.0275(7) Uani 1 1 d . . H4 H 0.4203 0.2473 -0.0171 0.033 Uiso 1 1 calc R U C5 C 0.3250(3) 0.14426(17) -0.01395(12) 0.0216(6) Uani 1 1 d . . C6 C 0.4157(3) 0.11401(19) 0.03951(14) 0.0239(7) Uani 1 1 d . . H6A H 0.5266 0.1141 0.0294 0.029 Uiso 1 1 calc R U H6B H 0.3998 0.1456 0.0762 0.029 Uiso 1 1 calc R U C7 C 0.4353(3) 0.0037(2) 0.09704(11) 0.0209(6) Uani 1 1 d . . H7 H 0.5139 0.0302 0.1179 0.025 Uiso 1 1 calc R U C8 C 0.4061(3) -0.06992(18) 0.11735(13) 0.0197(6) Uani 1 1 d . . C9 C 0.2975(3) -0.11629(17) 0.08859(12) 0.0203(6) Uani 1 1 d . . C10 C 0.2697(4) -0.19460(19) 0.10827(15) 0.0284(7) Uani 1 1 d . . H10A H 0.2190 -0.1949 0.1486 0.043 Uiso 1 1 calc R U H10B H 0.3681 -0.2208 0.1112 0.043 Uiso 1 1 calc R U H10C H 0.2039 -0.2194 0.0780 0.043 Uiso 1 1 calc R U C11 C 0.4960(4) -0.09685(17) 0.17028(12) 0.0257(6) Uani 1 1 d . . C12 C 0.6810(5) -0.0636(3) 0.24573(17) 0.0508(11) Uani 1 1 d . . H12A H 0.6161 -0.0720 0.2819 0.076 Uiso 1 1 calc R U H12B H 0.7540 -0.0235 0.2544 0.076 Uiso 1 1 calc R U H12C H 0.7375 -0.1091 0.2359 0.076 Uiso 1 1 calc R U C13 C 0.0846(3) -0.06997(18) -0.09894(13) 0.0216(6) Uani 1 1 d . . C14 C -0.0355(3) -0.0990(2) -0.14256(15) 0.0383(10) Uani 1 1 d . . H14A H 0.0107 -0.1072 -0.1832 0.057 Uiso 1 1 calc R U H14B H -0.1190 -0.0628 -0.1462 0.057 Uiso 1 1 calc R U H14C H -0.0765 -0.1459 -0.1268 0.057 Uiso 1 1 calc R U Cu1 Cu 0.19932(3) 0.00060(3) 0.00324(2) 0.01812(7) Uani 1 1 d . . N1 N 0.2205(3) 0.09846(16) -0.03882(11) 0.0208(6) Uani 1 1 d . . N2 N 0.3649(3) 0.03812(15) 0.05267(10) 0.0184(5) Uani 1 1 d . . O1 O 0.2150(2) -0.09542(13) 0.04313(9) 0.0229(5) Uani 1 1 d . . O2 O 0.4915(3) -0.15771(13) 0.19282(10) 0.0397(5) Uani 1 1 d . . O3 O 0.5858(3) -0.04304(15) 0.19399(11) 0.0396(6) Uani 1 1 d . . O4 O 0.03619(19) -0.03522(12) -0.05114(8) 0.0198(5) Uani 1 1 d . . O5 O 0.2229(2) -0.07875(13) -0.11047(9) 0.0257(5) Uani 1 1 d . . O21 O -0.0584(3) 0.27727(18) -0.22596(12) 0.0314(6) Uani 1 1 d . . O31 O 0.2904(3) -0.13869(16) -0.22632(11) 0.0338(6) Uani 1 1 d . . H21A H -0.041(4) 0.249(3) -0.249(2) 0.038(14) Uiso 1 1 d . . H21B H -0.121(5) 0.303(3) -0.2401(19) 0.044(14) Uiso 1 1 d . . H31A H 0.365(4) -0.156(2) -0.2259(16) 0.030(12) Uiso 1 1 d . . H31B H 0.274(4) -0.119(2) -0.1941(19) 0.043(12) Uiso 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 C1 0.0214(15) 0.034(2) 0.0268(17) 0.0050(15) -0.0020(13) -0.0044(14) C2 0.0268(17) 0.040(2) 0.0316(18) 0.0119(17) -0.0036(13) 0.0016(15) C3 0.0350(18) 0.023(2) 0.0357(16) 0.0136(17) 0.0069(16) 0.0008(14) C4 0.0277(17) 0.027(2) 0.0275(16) 0.0020(14) 0.0029(12) -0.0032(13) C5 0.0203(15) 0.0250(16) 0.0195(15) 0.0006(12) 0.0029(10) 0.0003(11) C6 0.0228(16) 0.0237(19) 0.0251(16) 0.0033(14) -0.0005(12) -0.0045(13) C7 0.0136(11) 0.0289(17) 0.0203(12) -0.0019(18) 0.0015(9) -0.0003(17) C8 0.0166(15) 0.0232(18) 0.0193(14) 0.0018(13) 0.0011(11) 0.0010(11) C9 0.0165(13) 0.0232(16) 0.0213(14) 0.0005(12) 0.0071(12) 0.0042(13) C10 0.0317(19) 0.025(2) 0.0284(16) 0.0044(15) -0.0024(13) -0.0027(14) C11 0.0181(13) 0.0347(17) 0.0243(14) 0.0027(13) 0.0033(15) 0.0046(18) C12 0.049(2) 0.065(3) 0.0383(19) 0.015(2) -0.0255(17) -0.003(2) C13 0.0250(16) 0.0220(18) 0.0180(14) 0.0006(13) -0.0014(11) -0.0001(13) C14 0.025(2) 0.058(3) 0.0319(18) -0.0208(18) -0.0041(13) 0.0026(15) Cu1 0.01587(12) 0.02029(13) 0.01819(13) -0.0003(2) -0.00141(15) -0.0005(2) N1 0.0182(14) 0.0245(18) 0.0197(13) 0.0015(12) 0.0016(10) 0.0006(11) N2 0.0143(11) 0.0245(15) 0.0166(12) 0.0002(11) 0.0010(9) -0.0010(10) O1 0.0229(12) 0.0218(14) 0.0240(11) 0.0020(10) -0.0012(9) -0.0007(10) O2 0.0372(12) 0.0388(14) 0.0431(13) 0.0167(11) -0.0118(13) -0.0002(14) O3 0.0458(14) 0.0379(17) 0.0350(13) 0.0110(12) -0.0229(11) -0.0069(12) O4 0.0162(11) 0.0277(12) 0.0156(10) -0.0047(9) -0.0007(7) -0.0006(8) O5 0.0175(12) 0.0334(14) 0.0262(10) -0.0062(10) 0.0036(8) 0.0003(9) O21 0.0352(15) 0.0330(16) 0.0261(13) -0.0016(14) -0.0024(10) 0.0027(11) O31 0.0260(15) 0.0461(17) 0.0292(13) -0.0083(12) 0.0059(11) 0.0013(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 N1 C1 C2 122.3(3) . N1 C1 H1 118.8 . C2 C1 H1 118.8 . C1 C2 C3 119.1(3) . C1 C2 H2 120.5 . C3 C2 H2 120.5 . C2 C3 C4 119.1(3) . C2 C3 H3 120.4 . C4 C3 H3 120.4 . C5 C4 C3 119.1(3) . C5 C4 H4 120.5 . C3 C4 H4 120.5 . N1 C5 C4 121.8(3) . N1 C5 C6 116.2(3) . C4 C5 C6 121.9(3) . N2 C6 C5 109.3(2) . N2 C6 H6A 109.8 . C5 C6 H6A 109.8 . N2 C6 H6B 109.8 . C5 C6 H6B 109.8 . H6A C6 H6B 108.3 . N2 C7 C8 126.3(3) . N2 C7 H7 116.9 . C8 C7 H7 116.9 . C9 C8 C7 122.5(3) . C9 C8 C11 120.5(3) . C7 C8 C11 117.1(3) . O1 C9 C8 123.0(3) . O1 C9 C10 114.1(3) . C8 C9 C10 122.9(3) . C9 C10 H10A 109.5 . C9 C10 H10B 109.5 . H10A C10 H10B 109.5 . C9 C10 H10C 109.5 . H10A C10 H10C 109.5 . H10B C10 H10C 109.5 . O2 C11 O3 121.4(3) . O2 C11 C8 127.0(3) . O3 C11 C8 111.6(3) . O3 C12 H12A 109.5 . O3 C12 H12B 109.5 . H12A C12 H12B 109.5 . O3 C12 H12C 109.5 . H12A C12 H12C 109.5 . H12B C12 H12C 109.5 . O5 C13 O4 123.0(3) . O5 C13 C14 120.2(3) . O4 C13 C14 116.8(3) . C13 C14 H14A 109.5 . C13 C14 H14B 109.5 . H14A C14 H14B 109.5 . C13 C14 H14C 109.5 . H14A C14 H14C 109.5 . H14B C14 H14C 109.5 . N2 Cu1 O1 90.70(10) . N2 Cu1 O4 176.81(10) . O1 Cu1 O4 91.47(9) . N2 Cu1 N1 82.80(11) . O1 Cu1 N1 170.63(8) . O4 Cu1 N1 94.77(10) . N2 Cu1 O4 108.03(8) 5 O1 Cu1 O4 95.72(8) 5 O4 Cu1 O4 74.07(8) 5 N1 Cu1 O4 92.73(9) 5 C5 N1 C1 118.6(3) . C5 N1 Cu1 115.02(19) . C1 N1 Cu1 126.3(2) . C7 N2 C6 116.7(3) . C7 N2 Cu1 126.8(2) . C6 N2 Cu1 116.49(18) . C9 O1 Cu1 130.3(2) . C11 O3 C12 116.4(3) . C13 O4 Cu1 114.27(17) . C13 O4 Cu1 139.79(17) 5 Cu1 O4 Cu1 105.93(8) 5 H21A O21 H21B 107(4) . H31A O31 H31B 110(4) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 N1 1.347(4) . C1 C2 1.373(5) . C1 H1 0.9500 . C2 C3 1.374(5) . C2 H2 0.9500 . C3 C4 1.383(4) . C3 H3 0.9500 . C4 C5 1.383(4) . C4 H4 0.9500 . C5 N1 1.342(4) . C5 C6 1.505(4) . C6 N2 1.466(4) . C6 H6A 0.9900 . C6 H6B 0.9900 . C7 N2 1.300(4) . C7 C8 1.421(5) . C7 H7 0.9500 . C8 C9 1.408(4) . C8 C11 1.472(4) . C9 O1 1.277(3) . C9 C10 1.495(4) . C10 H10A 0.9800 . C10 H10B 0.9800 . C10 H10C 0.9800 . C11 O2 1.202(3) . C11 O3 1.348(4) . C12 O3 1.444(4) . C12 H12A 0.9800 . C12 H12B 0.9800 . C12 H12C 0.9800 . C13 O5 1.239(3) . C13 O4 1.283(3) . C13 C14 1.504(4) . C14 H14A 0.9800 . C14 H14B 0.9800 . C14 H14C 0.9800 . Cu1 N2 1.920(2) . Cu1 O1 1.941(2) . Cu1 O4 1.9560(18) . Cu1 N1 1.995(3) . Cu1 O4 2.3814(17) 5 O4 Cu1 2.3813(17) 5 O21 H21A 0.73(4) . O21 H21B 0.77(4) . O31 H31A 0.72(4) . O31 H31B 0.80(4) . 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_4 N1 C1 C2 C3 0.0(5) . C1 C2 C3 C4 0.1(5) . C2 C3 C4 C5 0.2(5) . C3 C4 C5 N1 -0.8(4) . C3 C4 C5 C6 -179.9(3) . N1 C5 C6 N2 -0.5(3) . C4 C5 C6 N2 178.7(3) . N2 C7 C8 C9 2.9(4) . N2 C7 C8 C11 -177.6(3) . C7 C8 C9 O1 -1.5(4) . C11 C8 C9 O1 179.0(3) . C7 C8 C9 C10 177.9(3) . C11 C8 C9 C10 -1.6(4) . C9 C8 C11 O2 2.1(5) . C7 C8 C11 O2 -177.4(3) . C9 C8 C11 O3 -175.8(3) . C7 C8 C11 O3 4.7(4) . C4 C5 N1 C1 1.0(4) . C6 C5 N1 C1 -179.9(3) . C4 C5 N1 Cu1 -176.2(2) . C6 C5 N1 Cu1 3.0(3) . C2 C1 N1 C5 -0.6(4) . C2 C1 N1 Cu1 176.2(2) . C8 C7 N2 C6 -179.5(3) . C8 C7 N2 Cu1 1.4(4) . C5 C6 N2 C7 178.5(2) . C5 C6 N2 Cu1 -2.4(3) . C8 C9 O1 Cu1 -4.0(4) . C10 C9 O1 Cu1 176.54(19) . O2 C11 O3 C12 2.9(5) . C8 C11 O3 C12 -179.2(3) . O5 C13 O4 Cu1 -1.5(4) . C14 C13 O4 Cu1 179.9(2) . O5 C13 O4 Cu1 -179.6(2) 5 C14 C13 O4 Cu1 1.9(5) 5