#------------------------------------------------------------------------------ #$Date: 2018-01-16 04:34:49 +0200 (Tue, 16 Jan 2018) $ #$Revision: 205237 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229980.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_7229980 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_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE02007D _journal_year 2018 _chemical_formula_moiety 'C36 H34 Cu2 I2 N4 O6' _chemical_formula_sum 'C36 H34 Cu2 I2 N4 O6' _chemical_formula_weight 999.55 _chemical_name_common '[CuL30fI]' _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _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 98.818(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.3415(7) _cell_length_b 9.2060(4) _cell_length_c 19.3186(14) _cell_measurement_reflns_used 15019 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 28.50 _cell_measurement_theta_min 2.12 _cell_volume 1817.5(2) _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 0.984 _diffrn_measured_fraction_theta_max 0.931 _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 0.2146 _diffrn_reflns_av_unetI/netI 0.1235 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.931 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 13816 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.931 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.591 _diffrn_reflns_theta_min 2.111 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.919 _exptl_absorpt_correction_type none _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.826 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 980 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.102 _exptl_crystal_size_min 0.075 _refine_diff_density_max 5.023 _refine_diff_density_min -3.877 _refine_diff_density_rms 0.430 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.372 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 4329 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.372 _refine_ls_R_factor_all 0.1413 _refine_ls_R_factor_gt 0.1270 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3393 _refine_ls_wR_factor_ref 0.3631 _reflns_number_gt 3384 _reflns_number_total 4329 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce02007d2.cif _cod_data_source_block cl109 _cod_database_code 7229980 _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 -1 New: P21/n CELL 0.71073 10.3415 9.2060 19.3186 90.000 98.818 90.000 ZERR 2.00 0.0007 0.0004 0.0014 0.000 0.005 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H CU I N O UNIT 72 68 4 4 8 12 MERG 2 HTAB C1 I1 EQIV $1 -x+1, -y+1, -z+2 HTAB C1 O1_$1 EQIV $2 -x, -y, -z+2 HTAB C6 O2_$2 HTAB C7 O2_$2 EQIV $3 x-1, y, z HTAB C17 I1_$3 EQIV $4 -x+1/2, y-1/2, -z+5/2 HTAB C18 I1_$4 FMAP 2 PLAN 10 ACTA HTAB 2.00000 BOND $H CONF LIST 4 L.S. 20 TEMP -140.00 WGHT 0.200000 FVAR 0.31011 C1 1 0.650875 0.217553 0.956146 11.00000 0.03871 0.00917 = 0.05194 -0.00337 -0.01426 0.00361 AFIX 43 H1 2 0.700973 0.290990 0.982421 11.00000 -1.20000 AFIX 0 C2 1 0.712025 0.121186 0.916041 11.00000 0.02684 0.02369 = 0.03853 0.00190 0.00111 0.00534 AFIX 43 H2 2 0.802925 0.130541 0.914215 11.00000 -1.20000 AFIX 0 C3 1 0.640200 0.011233 0.878646 11.00000 0.04696 0.02097 = 0.03405 0.00031 -0.00708 0.01624 AFIX 43 H3 2 0.680161 -0.054795 0.850598 11.00000 -1.20000 AFIX 0 C4 1 0.507873 0.001343 0.883752 11.00000 0.04906 0.01632 = 0.03845 -0.00020 -0.01736 0.00259 AFIX 43 H4 2 0.456431 -0.074465 0.860225 11.00000 -1.20000 AFIX 0 C5 1 0.450367 0.102849 0.923479 11.00000 0.04227 0.01003 = 0.03454 0.00816 -0.00811 -0.00148 C6 1 0.306945 0.101291 0.923828 11.00000 0.04824 0.00873 = 0.04239 0.00044 -0.00373 -0.00845 AFIX 23 H6A 2 0.278221 0.001717 0.933459 11.00000 -1.20000 H6B 2 0.260585 0.131529 0.877396 11.00000 -1.20000 AFIX 0 C7 1 0.166351 0.188051 1.004384 11.00000 0.02702 0.00692 = 0.05704 0.00128 0.00088 -0.00460 AFIX 43 H7 2 0.107917 0.114060 0.984771 11.00000 -1.20000 AFIX 0 C8 1 0.127225 0.272319 1.058954 11.00000 0.03089 0.00796 = 0.04711 -0.00036 -0.00501 -0.00526 C9 1 0.194563 0.401843 1.082230 11.00000 0.03425 0.00965 = 0.03926 -0.00158 -0.00887 0.00054 C10 1 0.139849 0.508950 1.129557 11.00000 0.03372 0.01105 = 0.03045 -0.00004 -0.00217 -0.00469 C11 1 0.229372 0.579433 1.182327 11.00000 0.04055 0.01229 = 0.04151 -0.00373 -0.00856 -0.00487 AFIX 43 H11 2 0.319278 0.553221 1.189133 11.00000 -1.20000 AFIX 0 C12 1 0.186564 0.684163 1.223018 11.00000 0.04158 0.01818 = 0.04450 -0.00340 -0.00127 -0.00775 AFIX 43 H12 2 0.247583 0.733003 1.256916 11.00000 -1.20000 AFIX 0 C13 1 0.055893 0.720379 1.215739 11.00000 0.05320 0.01390 = 0.05326 -0.00265 -0.00424 0.00682 AFIX 43 H13 2 0.027298 0.792885 1.244946 11.00000 -1.20000 AFIX 0 C14 1 -0.035074 0.650317 1.165232 11.00000 0.03508 0.02075 = 0.07589 0.00111 -0.00937 0.00966 AFIX 43 H14 2 -0.125211 0.674772 1.160818 11.00000 -1.20000 AFIX 0 C15 1 0.005919 0.545628 1.121759 11.00000 0.03134 0.01834 = 0.04831 0.00146 -0.00720 -0.00014 AFIX 43 H15 2 -0.055426 0.499165 1.087146 11.00000 -1.20000 AFIX 0 C16 1 0.016381 0.209098 1.088650 11.00000 0.03332 0.01001 = 0.06248 -0.00028 -0.01086 -0.00375 C17 1 -0.091907 0.177963 1.185669 11.00000 0.03866 0.01676 = 0.04907 -0.00396 0.00225 -0.00835 AFIX 23 H17A 2 -0.080899 0.072245 1.193940 11.00000 -1.20000 H17B 2 -0.174622 0.194502 1.153396 11.00000 -1.20000 AFIX 0 C18 1 -0.094044 0.258143 1.254958 11.00000 0.05536 0.02312 = 0.04501 -0.00292 -0.00148 0.00315 AFIX 133 H18A 2 -0.043157 0.203254 1.293260 11.00000 -1.50000 H18B 2 -0.184611 0.267495 1.263596 11.00000 -1.50000 H18C 2 -0.055730 0.354981 1.252350 11.00000 -1.50000 AFIX 0 CU1 3 0.417452 0.333421 1.015302 11.00000 0.03226 0.00746 = 0.04908 -0.00420 -0.00360 -0.00495 I1 4 0.612406 0.434133 1.106125 11.00000 0.03709 0.01560 = 0.04887 -0.00178 -0.00965 -0.00214 N1 5 0.521667 0.207965 0.958154 11.00000 0.03414 0.00824 = 0.03550 0.00051 -0.00089 -0.00172 N2 5 0.274469 0.202359 0.978647 11.00000 0.02708 0.01407 = 0.03942 -0.00196 -0.00393 -0.00589 O1 6 0.301259 0.442202 1.064800 11.00000 0.03716 0.00907 = 0.05930 -0.01038 -0.00153 -0.00825 O2 6 -0.064762 0.129948 1.055258 11.00000 0.03399 0.02918 = 0.05511 -0.01345 -0.00587 -0.01460 O3 6 0.018460 0.236475 1.156067 11.00000 0.03407 0.02032 = 0.03936 0.00075 -0.01056 -0.00825 HKLF 4 REM SIR97 run in space group P -1 New: P21/n REM R1 = 0.1270 for 3384 Fo > 4sig(Fo) and 0.1413 for all 4329 data REM 226 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds HTAB C1 I1 HTAB C1 O1_$1 HTAB C6 O2_$2 HTAB C7 O2_$2 HTAB C17 I1_$3 HTAB C18 I1_$4 REM Highest difference peak 5.023, deepest hole -3.877, 1-sigma level 0.430 Q1 1 0.5303 0.4344 1.1011 11.00000 0.05 5.02 Q2 1 0.6023 0.4363 1.1561 11.00000 0.05 4.79 Q3 1 0.6961 0.4370 1.1144 11.00000 0.05 4.73 Q4 1 0.5956 0.4032 1.1502 11.00000 0.05 4.73 Q5 1 0.6240 0.4357 1.0533 11.00000 0.05 4.20 Q6 1 0.6408 0.4811 1.0672 11.00000 0.05 3.91 Q7 1 0.5012 0.3303 1.0218 11.00000 0.05 3.21 Q8 1 0.3323 0.3254 1.0096 11.00000 0.05 2.56 Q9 1 0.4314 0.3040 0.9701 11.00000 0.05 2.55 Q10 1 0.3914 0.2840 1.0497 11.00000 0.05 2.45 ; _shelx_res_checksum 96860 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0.6509(10) 0.2176(10) 0.9561(6) 0.035(2) Uani 1 1 d . . H1 H 0.7010 0.2910 0.9824 0.043 Uiso 1 1 calc R U C2 C 0.7120(9) 0.1212(11) 0.9160(6) 0.030(2) Uani 1 1 d . . H2 H 0.8029 0.1305 0.9142 0.036 Uiso 1 1 calc R U C3 C 0.6402(11) 0.0112(11) 0.8786(6) 0.035(2) Uani 1 1 d . . H3 H 0.6802 -0.0548 0.8506 0.042 Uiso 1 1 calc R U C4 C 0.5079(11) 0.0013(10) 0.8838(6) 0.037(2) Uani 1 1 d . . H4 H 0.4564 -0.0745 0.8602 0.045 Uiso 1 1 calc R U C5 C 0.4504(10) 0.1028(10) 0.9235(6) 0.030(2) Uani 1 1 d . . C6 C 0.3069(11) 0.1013(10) 0.9238(6) 0.034(2) Uani 1 1 d . . H6A H 0.2782 0.0017 0.9335 0.041 Uiso 1 1 calc R U H6B H 0.2606 0.1315 0.8774 0.041 Uiso 1 1 calc R U C7 C 0.1664(9) 0.1881(9) 1.0044(6) 0.031(2) Uani 1 1 d . . H7 H 0.1079 0.1141 0.9848 0.037 Uiso 1 1 calc R U C8 C 0.1272(9) 0.2723(9) 1.0590(6) 0.030(2) Uani 1 1 d . . C9 C 0.1946(9) 0.4018(10) 1.0822(6) 0.0292(19) Uani 1 1 d . . C10 C 0.1398(9) 0.5090(9) 1.1296(5) 0.0258(18) Uani 1 1 d . . C11 C 0.2294(11) 0.5794(10) 1.1823(6) 0.033(2) Uani 1 1 d . . H11 H 0.3193 0.5532 1.1891 0.040 Uiso 1 1 calc R U C12 C 0.1866(11) 0.6842(10) 1.2230(6) 0.036(2) Uani 1 1 d . . H12 H 0.2476 0.7330 1.2569 0.043 Uiso 1 1 calc R U C13 C 0.0559(12) 0.7204(11) 1.2157(7) 0.041(3) Uani 1 1 d . . H13 H 0.0273 0.7929 1.2449 0.050 Uiso 1 1 calc R U C14 C -0.0351(11) 0.6503(12) 1.1652(8) 0.046(3) Uani 1 1 d . . H14 H -0.1252 0.6748 1.1608 0.055 Uiso 1 1 calc R U C15 C 0.0059(10) 0.5456(11) 1.1218(7) 0.034(2) Uani 1 1 d . . H15 H -0.0554 0.4992 1.0871 0.041 Uiso 1 1 calc R U C16 C 0.0164(10) 0.2091(10) 1.0887(7) 0.037(2) Uani 1 1 d . . C17 C -0.0919(10) 0.1780(10) 1.1857(6) 0.035(2) Uani 1 1 d . . H17A H -0.0809 0.0722 1.1939 0.042 Uiso 1 1 calc R U H17B H -0.1746 0.1945 1.1534 0.042 Uiso 1 1 calc R U C18 C -0.0940(12) 0.2581(12) 1.2550(7) 0.042(2) Uani 1 1 d . . H18A H -0.0432 0.2033 1.2933 0.063 Uiso 1 1 calc R U H18B H -0.1846 0.2675 1.2636 0.063 Uiso 1 1 calc R U H18C H -0.0557 0.3550 1.2523 0.063 Uiso 1 1 calc R U Cu1 Cu 0.41745(11) 0.33342(11) 1.01530(7) 0.0306(4) Uani 1 1 d . . I1 I 0.61241(6) 0.43413(6) 1.10612(4) 0.0356(4) Uani 1 1 d . . N1 N 0.5217(8) 0.2080(8) 0.9582(5) 0.0266(16) Uani 1 1 d . . N2 N 0.2745(7) 0.2024(8) 0.9786(5) 0.0278(17) Uani 1 1 d . . O1 O 0.3013(8) 0.4422(7) 1.0648(5) 0.0361(18) Uani 1 1 d . . O2 O -0.0648(7) 0.1299(9) 1.0553(5) 0.0408(19) Uani 1 1 d . . O3 O 0.0185(7) 0.2365(8) 1.1561(4) 0.0329(15) 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 C1 0.039(5) 0.009(4) 0.052(7) -0.003(4) -0.014(4) 0.004(3) C2 0.027(4) 0.024(5) 0.039(6) 0.002(4) 0.001(4) 0.005(3) C3 0.047(6) 0.021(5) 0.034(6) 0.000(4) -0.007(4) 0.016(4) C4 0.049(6) 0.016(4) 0.038(6) 0.000(4) -0.017(4) 0.003(4) C5 0.042(5) 0.010(3) 0.035(6) 0.008(3) -0.008(4) -0.001(3) C6 0.048(6) 0.009(4) 0.042(6) 0.000(4) -0.004(4) -0.008(4) C7 0.027(4) 0.007(3) 0.057(7) 0.001(4) 0.001(4) -0.005(3) C8 0.031(4) 0.008(4) 0.047(6) 0.000(3) -0.005(4) -0.005(3) C9 0.034(5) 0.010(3) 0.039(6) -0.002(4) -0.009(4) 0.001(3) C10 0.034(4) 0.011(4) 0.030(5) 0.000(3) -0.002(3) -0.005(3) C11 0.041(5) 0.012(4) 0.042(6) -0.004(4) -0.009(4) -0.005(3) C12 0.042(5) 0.018(4) 0.045(7) -0.003(4) -0.001(4) -0.008(4) C13 0.053(6) 0.014(4) 0.053(8) -0.003(4) -0.004(5) 0.007(4) C14 0.035(5) 0.021(5) 0.076(9) 0.001(5) -0.009(5) 0.010(4) C15 0.031(5) 0.018(4) 0.048(7) 0.001(4) -0.007(4) 0.000(3) C16 0.033(5) 0.010(4) 0.062(8) 0.000(4) -0.011(4) -0.004(3) C17 0.039(5) 0.017(4) 0.049(7) -0.004(4) 0.002(4) -0.008(4) C18 0.055(6) 0.023(5) 0.045(7) -0.003(4) -0.001(5) 0.003(4) Cu1 0.0323(7) 0.0075(6) 0.0491(9) -0.0042(4) -0.0036(5) -0.0050(4) I1 0.0371(5) 0.0156(4) 0.0489(6) -0.0018(2) -0.0096(3) -0.0021(2) N1 0.034(4) 0.008(3) 0.035(5) 0.001(3) -0.001(3) -0.002(3) N2 0.027(4) 0.014(3) 0.039(5) -0.002(3) -0.004(3) -0.006(3) O1 0.037(4) 0.009(3) 0.059(6) -0.010(3) -0.002(3) -0.008(2) O2 0.034(4) 0.029(4) 0.055(5) -0.013(4) -0.006(3) -0.015(3) O3 0.034(3) 0.020(3) 0.039(4) 0.001(3) -0.011(3) -0.008(3) 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' I I -0.4742 1.8119 '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 N1 C1 C2 120.8(9) N1 C1 H1 119.6 C2 C1 H1 119.6 C3 C2 C1 120.1(9) C3 C2 H2 120.0 C1 C2 H2 120.0 C4 C3 C2 117.7(9) C4 C3 H3 121.2 C2 C3 H3 121.2 C3 C4 C5 120.1(9) C3 C4 H4 120.0 C5 C4 H4 120.0 N1 C5 C4 120.8(10) N1 C5 C6 118.7(9) C4 C5 C6 120.4(9) C5 C6 N2 109.4(8) C5 C6 H6A 109.8 N2 C6 H6A 109.8 C5 C6 H6B 109.8 N2 C6 H6B 109.8 H6A C6 H6B 108.2 N2 C7 C8 126.2(9) N2 C7 H7 116.9 C8 C7 H7 116.9 C7 C8 C9 120.9(9) C7 C8 C16 113.6(8) C9 C8 C16 125.5(10) O1 C9 C8 124.8(9) O1 C9 C10 113.2(8) C8 C9 C10 121.9(9) C15 C10 C11 119.2(9) C15 C10 C9 122.9(9) C11 C10 C9 117.9(9) C12 C11 C10 120.2(10) C12 C11 H11 119.9 C10 C11 H11 119.9 C11 C12 C13 120.9(10) C11 C12 H12 119.6 C13 C12 H12 119.6 C12 C13 C14 120.1(10) C12 C13 H13 119.9 C14 C13 H13 119.9 C15 C14 C13 120.4(10) C15 C14 H14 119.8 C13 C14 H14 119.8 C14 C15 C10 119.2(10) C14 C15 H15 120.4 C10 C15 H15 120.4 O2 C16 O3 122.7(10) O2 C16 C8 122.8(12) O3 C16 C8 114.2(8) O3 C17 C18 106.4(8) O3 C17 H17A 110.5 C18 C17 H17A 110.5 O3 C17 H17B 110.5 C18 C17 H17B 110.5 H17A C17 H17B 108.6 C17 C18 H18A 109.5 C17 C18 H18B 109.5 H18A C18 H18B 109.5 C17 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 O1 Cu1 N2 90.3(3) O1 Cu1 N1 173.7(3) N2 Cu1 N1 83.5(3) O1 Cu1 I1 87.6(2) N2 Cu1 I1 156.8(3) N1 Cu1 I1 98.5(2) C5 N1 C1 120.5(9) C5 N1 Cu1 112.9(7) C1 N1 Cu1 126.4(7) C7 N2 C6 120.8(8) C7 N2 Cu1 124.9(7) C6 N2 Cu1 113.8(6) C9 O1 Cu1 128.2(6) C16 O3 C17 114.9(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.346(13) C1 C2 1.392(14) C1 H1 0.9500 C2 C3 1.391(15) C2 H2 0.9500 C3 C4 1.390(17) C3 H3 0.9500 C4 C5 1.399(16) C4 H4 0.9500 C5 N1 1.333(12) C5 C6 1.484(15) C6 N2 1.486(13) C6 H6A 0.9900 C6 H6B 0.9900 C7 N2 1.298(12) C7 C8 1.417(14) C7 H7 0.9500 C8 C9 1.419(12) C8 C16 1.478(14) C9 O1 1.258(13) C9 C10 1.512(13) C10 C15 1.411(14) C10 C11 1.424(13) C11 C12 1.360(15) C11 H11 0.9500 C12 C13 1.378(16) C12 H12 0.9500 C13 C14 1.404(17) C13 H13 0.9500 C14 C15 1.387(17) C14 H14 0.9500 C15 H15 0.9500 C16 O2 1.219(12) C16 O3 1.323(15) C17 O3 1.456(12) C17 C18 1.532(16) C17 H17A 0.9900 C17 H17B 0.9900 C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 Cu1 O1 1.927(8) Cu1 N2 1.955(8) Cu1 N1 2.020(8) Cu1 I1 2.6303(14) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C1 H1 I1 0.95 2.99 3.589(11) 122.1 . C1 H1 O1 0.95 2.62 3.206(11) 120.4 3_667 C6 H6A O2 0.99 2.56 3.358(12) 138.0 3_557 C7 H7 O2 0.95 2.40 3.260(11) 151.3 3_557 C17 H17B I1 0.99 3.15 3.979(11) 142.0 1_455 C18 H18A I1 0.98 3.29 4.036(12) 133.9 2_547 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 N1 C1 C2 C3 -1.5(16) C1 C2 C3 C4 -0.7(15) C2 C3 C4 C5 2.2(16) C3 C4 C5 N1 -1.6(15) C3 C4 C5 C6 174.3(10) N1 C5 C6 N2 -13.5(12) C4 C5 C6 N2 170.6(9) N2 C7 C8 C9 12.2(16) N2 C7 C8 C16 -165.9(10) C7 C8 C9 O1 -10.1(16) C16 C8 C9 O1 167.7(10) C7 C8 C9 C10 167.6(9) C16 C8 C9 C10 -14.6(15) O1 C9 C10 C15 138.0(10) C8 C9 C10 C15 -40.0(15) O1 C9 C10 C11 -39.4(13) C8 C9 C10 C11 142.6(10) C15 C10 C11 C12 -2.2(15) C9 C10 C11 C12 175.3(9) C10 C11 C12 C13 2.3(16) C11 C12 C13 C14 -0.8(18) C12 C13 C14 C15 -0.8(19) C13 C14 C15 C10 0.9(18) C11 C10 C15 C14 0.6(15) C9 C10 C15 C14 -176.8(10) C7 C8 C16 O2 -27.0(14) C9 C8 C16 O2 155.0(10) C7 C8 C16 O3 148.0(9) C9 C8 C16 O3 -30.0(14) C4 C5 N1 C1 -0.7(14) C6 C5 N1 C1 -176.6(9) C4 C5 N1 Cu1 -177.0(7) C6 C5 N1 Cu1 7.1(11) C2 C1 N1 C5 2.2(15) C2 C1 N1 Cu1 178.0(7) C8 C7 N2 C6 176.7(9) C8 C7 N2 Cu1 5.9(15) C5 C6 N2 C7 -158.2(9) C5 C6 N2 Cu1 13.5(10) C8 C9 O1 Cu1 -10.4(16) C10 C9 O1 Cu1 171.7(7) O2 C16 O3 C17 -6.5(13) C8 C16 O3 C17 178.5(8) C18 C17 O3 C16 -163.1(8)