#------------------------------------------------------------------------------ #$Date: 2026-06-30 01:16:22 +0100 (Tue, 30 Jun 2026) $ #$Revision: 306681 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721179.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_7721179 loop_ _publ_author_name 'Karthikeyan, L.' 'Mathur, Shobhit' 'Shahnaz, Nafeesa' 'Patra, Snehashish' 'Roy, Anindya' 'Maji, Somnath' _publ_section_title ; Electronic Effects of 4/-Aryl Substitution in Terpyridine Copper(II) Complexes: Structural Insights, DNA-Binding Affinity, and Cytotoxic Evaluation ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00795C _journal_year 2026 _chemical_formula_moiety 'C42 H28 Cu N6, 2(Cl O4)' _chemical_formula_sum 'C42 H28 Cl2 Cu N6 O8' _chemical_formula_weight 879.14 _chemical_name_systematic SNM_KK_ANTPYCuBpypy _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 _atom_sites_solution_primary dual _audit_creation_date 2025-09-12 _audit_creation_method ; Olex2 1.5-alpha (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317) ; _audit_update_record ; 2026-03-02 deposited with the CCDC. 2026-06-26 downloaded from the CCDC. ; _cell_angle_alpha 96.387(4) _cell_angle_beta 100.342(4) _cell_angle_gamma 93.060(4) _cell_formula_units_Z 2 _cell_length_a 11.1215(11) _cell_length_b 13.3263(15) _cell_length_c 13.6349(15) _cell_measurement_reflns_used 9374 _cell_measurement_temperature 298.00 _cell_measurement_theta_max 25.794 _cell_measurement_theta_min 2.643 _cell_volume 1970.1(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 298.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'APEX5 PHOTON-II' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0592 _diffrn_reflns_av_unetI/netI 0.0356 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 58102 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.156 _diffrn_reflns_theta_min 2.034 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.753 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6375 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1089 before and 0.0655 after correction. The Ratio of minimum to maximum transmission is 0.8551. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear dark green' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.482 _exptl_crystal_description block _exptl_crystal_F_000 898 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.298 _refine_diff_density_min -0.613 _refine_diff_density_rms 0.093 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 532 _refine_ls_number_reflns 8733 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0742 _refine_ls_R_factor_gt 0.0566 _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^)+(0.0994P)^2^+1.2846P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1655 _refine_ls_wR_factor_ref 0.1791 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6797 _reflns_number_total 8733 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00795c2.cif _cod_data_source_block mo_snm_kk_antpycubpypy _cod_database_code 7721179 _shelx_shelxl_version_number 2019/1 _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_estimated_absorpt_t_max 0.963 _shelx_estimated_absorpt_t_min 0.949 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C23(H23), C7(H7), C1(H1), C2(H2), C3(H3), C4(H4), C21(H21), C20(H20), C19(H19), C18(H18), C16(H16), C11(H11), C12(H12), C13(H13), C14(H14), C29(H29), C28(H28), C27(H27), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C41(H41), C40(H40), C39(H39), C37(H37), C36(H36) ; _shelx_res_file ; TITL mo_SNM_KK_ANTPYCuBPYPY_a.res in P-1 mo_snm_kk_antpycubpypy.res created by SHELXL-2019/1 at 16:47:29 on 12-Sep-2025 CELL 0.71073 11.1215 13.3263 13.6349 96.387 100.342 93.06 ZERR 2 0.0011 0.0015 0.0015 0.004 0.004 0.004 LATT 1 SFAC C H Cl Cu N O UNIT 84 56 4 2 12 16 L.S. 20 PLAN 5 0 0 SIZE 0.05 0.07 0.06 TEMP 24.85 CONF HTAB BOND $H fmap 2 acta MORE -1 REM REM REM WGHT 0.099400 1.284600 FVAR 0.54415 CU1 4 0.373468 0.145148 0.798005 11.00000 0.03585 0.04897 = 0.04137 0.00712 0.00740 -0.00953 CL1 3 0.705988 0.049820 0.843555 11.00000 0.05101 0.06648 = 0.06283 0.01585 0.01124 -0.00641 CL2 3 0.716851 0.274053 0.372773 11.00000 0.06692 0.09094 = 0.06481 0.00864 0.01713 -0.01862 N2 5 0.501509 0.246343 0.790644 11.00000 0.03298 0.04672 = 0.03802 0.00605 0.00349 -0.00597 N3 5 0.395233 0.107481 0.653745 11.00000 0.03820 0.04819 = 0.04368 0.00332 0.00616 -0.00652 N1 5 0.411131 0.211235 0.944317 11.00000 0.04143 0.05462 = 0.04188 0.01030 0.01040 -0.00315 N4 5 0.266155 0.026299 0.816790 11.00000 0.04117 0.05050 = 0.04421 0.00499 0.00995 -0.00439 N5 5 0.190831 0.193518 0.745871 11.00000 0.03720 0.05186 = 0.04983 0.00656 0.00500 0.00082 C24 1 0.551316 0.308704 0.873456 11.00000 0.03591 0.05279 = 0.03937 0.00356 0.00513 -0.00441 C23 1 0.647001 0.377890 0.871381 11.00000 0.04114 0.05276 = 0.04618 -0.00171 0.00561 -0.01114 AFIX 43 H23 2 0.681238 0.421495 0.928867 11.00000 -1.20000 AFIX 0 C8 1 0.692579 0.382538 0.782952 11.00000 0.03647 0.04826 = 0.05012 0.00477 0.00903 -0.00634 C7 1 0.635965 0.317575 0.697159 11.00000 0.03813 0.04960 = 0.04370 0.00703 0.00935 -0.00504 AFIX 43 H7 2 0.661844 0.320493 0.636290 11.00000 -1.20000 AFIX 0 C6 1 0.541188 0.249202 0.704478 11.00000 0.03328 0.04627 = 0.03990 0.00582 0.00633 -0.00145 C5 1 0.473019 0.173127 0.623071 11.00000 0.03471 0.04504 = 0.04109 0.00700 0.00515 -0.00170 C1 1 0.327669 0.036712 0.585328 11.00000 0.04565 0.05365 = 0.05406 -0.00095 0.00974 -0.01245 AFIX 43 H1 2 0.274763 -0.009393 0.606181 11.00000 -1.20000 AFIX 0 C2 1 0.334670 0.030596 0.484913 11.00000 0.05583 0.06240 = 0.05300 -0.00712 0.00195 -0.01109 AFIX 43 H2 2 0.285457 -0.018118 0.438729 11.00000 -1.20000 AFIX 0 C3 1 0.414338 0.096481 0.453287 11.00000 0.05918 0.06723 = 0.04064 -0.00180 0.00621 -0.00506 AFIX 43 H3 2 0.420559 0.092716 0.385883 11.00000 -1.20000 AFIX 0 C4 1 0.486010 0.169441 0.524593 11.00000 0.04953 0.05611 = 0.04224 0.00689 0.00749 -0.00641 AFIX 43 H4 2 0.541545 0.214704 0.505589 11.00000 -1.20000 AFIX 0 C9 1 0.800166 0.452636 0.781166 11.00000 0.04125 0.04972 = 0.05134 -0.00179 0.01204 -0.00918 C22 1 0.915266 0.435605 0.836311 11.00000 0.03955 0.05634 = 0.05070 -0.00602 0.00993 -0.00781 C21 1 0.936156 0.351545 0.892188 11.00000 0.05197 0.06772 = 0.06161 0.00458 0.00739 -0.00559 AFIX 43 H21 2 0.870766 0.306190 0.895156 11.00000 -1.20000 AFIX 0 C20 1 1.050358 0.337152 0.940978 11.00000 0.06664 0.08527 = 0.06589 0.00691 0.00287 0.01116 AFIX 43 H20 2 1.062078 0.281700 0.976500 11.00000 -1.20000 AFIX 0 C19 1 1.150452 0.404054 0.938785 11.00000 0.05026 0.09646 = 0.08642 -0.01908 -0.00999 0.00395 AFIX 43 H19 2 1.227702 0.393185 0.973415 11.00000 -1.20000 AFIX 0 C18 1 1.136225 0.483333 0.887500 11.00000 0.03951 0.08776 = 0.09236 -0.02460 0.00572 -0.01614 AFIX 43 H18 2 1.204355 0.526428 0.886197 11.00000 -1.20000 AFIX 0 C17 1 1.018667 0.504015 0.834241 11.00000 0.04414 0.06017 = 0.06789 -0.01547 0.01356 -0.01493 C16 1 1.003995 0.584499 0.779789 11.00000 0.05226 0.05867 = 0.08512 -0.00768 0.02535 -0.02146 AFIX 43 H16 2 1.071633 0.628729 0.779979 11.00000 -1.20000 AFIX 0 C15 1 0.891728 0.601880 0.724628 11.00000 0.06375 0.04703 = 0.07608 0.00060 0.03044 -0.01063 C10 1 0.786368 0.534580 0.724150 11.00000 0.04855 0.04669 = 0.06103 0.00326 0.02022 -0.00542 C11 1 0.672725 0.555901 0.667956 11.00000 0.06000 0.06344 = 0.07979 0.01575 0.01901 0.00121 AFIX 43 H11 2 0.603129 0.513973 0.667917 11.00000 -1.20000 AFIX 0 C12 1 0.662493 0.635728 0.614192 11.00000 0.09151 0.07862 = 0.10618 0.03491 0.02297 0.01997 AFIX 43 H12 2 0.586606 0.648413 0.578382 11.00000 -1.20000 AFIX 0 C13 1 0.767764 0.699637 0.612809 11.00000 0.11184 0.07422 = 0.13320 0.04902 0.04524 0.01306 AFIX 43 H13 2 0.760686 0.752863 0.573934 11.00000 -1.20000 AFIX 0 C14 1 0.878161 0.685000 0.666678 11.00000 0.09222 0.05651 = 0.11501 0.02050 0.04683 -0.00775 AFIX 43 H14 2 0.945659 0.729102 0.666127 11.00000 -1.20000 AFIX 0 C25 1 0.495601 0.290873 0.960961 11.00000 0.03656 0.05746 = 0.03937 0.00578 0.00447 -0.00305 C29 1 0.358512 0.187104 1.020324 11.00000 0.05889 0.06998 = 0.05118 0.01726 0.01520 -0.00783 AFIX 43 H29 2 0.301476 0.131497 1.009302 11.00000 -1.20000 AFIX 0 C28 1 0.386100 0.241989 1.114426 11.00000 0.08154 0.09256 = 0.04331 0.01356 0.02400 -0.00469 AFIX 43 H28 2 0.347974 0.223841 1.165917 11.00000 -1.20000 AFIX 0 C27 1 0.469961 0.323121 1.130833 11.00000 0.06988 0.09833 = 0.04123 -0.00306 0.01120 -0.00642 AFIX 43 H27 2 0.489875 0.360703 1.193977 11.00000 -1.20000 AFIX 0 C26 1 0.525205 0.349439 1.053890 11.00000 0.04950 0.08209 = 0.04680 -0.00229 0.00793 -0.01335 AFIX 43 H26 2 0.581435 0.405521 1.063964 11.00000 -1.20000 AFIX 0 C30 1 0.310128 -0.055564 0.854424 11.00000 0.05758 0.05458 = 0.05663 0.01163 0.01106 -0.00106 AFIX 43 H30 2 0.394355 -0.061142 0.865747 11.00000 -1.20000 AFIX 0 C31 1 0.235482 -0.131901 0.877045 11.00000 0.08494 0.05517 = 0.06130 0.01486 0.01871 -0.00712 AFIX 43 H31 2 0.268420 -0.188704 0.901977 11.00000 -1.20000 AFIX 0 C32 1 0.112187 -0.122676 0.862201 11.00000 0.08029 0.06877 = 0.08292 0.02072 0.02682 -0.02363 AFIX 43 H32 2 0.060028 -0.172566 0.878407 11.00000 -1.20000 AFIX 0 C33 1 0.065297 -0.038387 0.822788 11.00000 0.05035 0.07545 = 0.08422 0.00909 0.02388 -0.01785 AFIX 43 H33 2 -0.018523 -0.030875 0.812603 11.00000 -1.20000 AFIX 0 C34 1 0.144637 0.034382 0.798802 11.00000 0.04261 0.05694 = 0.05134 0.00230 0.01341 -0.01018 C35 1 0.103000 0.125072 0.751287 11.00000 0.03732 0.06103 = 0.05293 0.00176 0.00958 -0.00078 C42 1 0.163601 0.274700 0.696731 11.00000 0.04887 0.05434 = 0.04877 0.00279 0.00484 0.00663 N6 5 0.259800 0.339816 0.692698 11.00000 0.06092 0.05939 = 0.07702 0.02305 0.00918 0.00441 C41 1 0.235149 0.418149 0.643662 11.00000 0.08754 0.06578 = 0.08402 0.02429 0.00716 0.00225 AFIX 43 H41 2 0.300070 0.463786 0.640238 11.00000 -1.20000 AFIX 0 C40 1 0.117850 0.437244 0.596412 11.00000 0.10678 0.07347 = 0.07578 0.02508 0.00050 0.02734 AFIX 43 H40 2 0.106455 0.494016 0.562807 11.00000 -1.20000 AFIX 0 C39 1 0.021689 0.373279 0.599742 11.00000 0.07947 0.07958 = 0.07095 0.01009 -0.01040 0.02389 AFIX 43 H39 2 -0.056882 0.385223 0.568725 11.00000 -1.20000 AFIX 0 C38 1 0.041578 0.288108 0.650758 11.00000 0.05894 0.06862 = 0.05872 -0.00324 -0.00111 0.01701 C37 1 -0.049466 0.215205 0.660856 11.00000 0.04467 0.09118 = 0.09371 0.00239 -0.00444 0.01079 AFIX 43 H37 2 -0.130754 0.222167 0.632804 11.00000 -1.20000 AFIX 0 C36 1 -0.021250 0.135350 0.710433 11.00000 0.03872 0.08467 = 0.09243 0.00669 0.00286 -0.00482 AFIX 43 H36 2 -0.082288 0.087777 0.717719 11.00000 -1.20000 AFIX 0 O2 6 0.781573 -0.021885 0.877962 11.00000 0.07870 0.12591 = 0.26240 0.09638 0.07271 0.03727 O4 6 0.758612 0.145529 0.891434 11.00000 0.18138 0.10454 = 0.10583 -0.00210 -0.00268 -0.04523 O3 6 0.696740 0.061063 0.742430 11.00000 0.12635 0.22388 = 0.05861 0.01337 0.02005 -0.00200 O1 6 0.592172 0.035590 0.870350 11.00000 0.06804 0.13585 = 0.19047 0.07583 0.05847 0.01714 O8 6 0.704473 0.334311 0.460120 11.00000 0.15206 0.16535 = 0.10319 -0.04049 0.06722 -0.06899 O7 6 0.738463 0.332269 0.298645 11.00000 0.19303 0.11863 = 0.12173 0.01176 0.07517 -0.06236 O6 6 0.818116 0.220367 0.393637 11.00000 0.15360 0.31531 = 0.19706 -0.01814 -0.04393 0.10365 O5 6 0.613270 0.205900 0.333967 11.00000 0.11451 0.12325 = 0.08906 -0.00161 0.03243 -0.05549 HKLF 4 REM mo_SNM_KK_ANTPYCuBPYPY_a.res in P-1 REM wR2 = 0.1791, GooF = S = 1.072, Restrained GooF = 1.072 for all data REM R1 = 0.0566 for 6797 Fo > 4sig(Fo) and 0.0742 for all 8733 data REM 532 parameters refined using 0 restraints END WGHT 0.0994 1.2846 REM Instructions for potential hydrogen bonds HTAB C7 O8 EQIV $1 -x+1, -y, -z+1 HTAB C2 O3_$1 HTAB C4 O8 HTAB C4 O5 EQIV $2 -x+1, -y, -z+2 HTAB C29 O2_$2 HTAB C30 O1 EQIV $3 x-1, y, z HTAB C33 O2_$3 HTAB C36 O3_$3 REM Highest difference peak 1.298, deepest hole -0.613, 1-sigma level 0.093 Q1 1 1.0336 0.0796 0.4576 11.00000 0.05 1.30 Q2 1 0.0000 0.0000 0.5000 10.50000 0.05 1.04 Q3 1 0.9266 0.0826 0.4311 11.00000 0.05 0.94 Q4 1 0.7403 -0.0508 0.7767 11.00000 0.05 0.57 Q5 1 0.7490 0.2243 0.4636 11.00000 0.05 0.55 ; _shelx_res_checksum 68785 _olex2_submission_original_sample_id SNM_KK_ANTPYCuBpYPY _olex2_submission_special_instructions 'No special instructions were received' 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 0.37347(3) 0.14515(3) 0.79800(3) 0.04239(14) Uani 1 1 d . . . . . Cl1 Cl 0.70599(8) 0.04982(7) 0.84355(7) 0.0598(2) Uani 1 1 d . . . . . Cl2 Cl 0.71685(10) 0.27405(9) 0.37277(8) 0.0746(3) Uani 1 1 d . . . . . N2 N 0.5015(2) 0.24634(19) 0.79064(18) 0.0399(5) Uani 1 1 d . . . . . N3 N 0.3952(2) 0.1075(2) 0.65375(19) 0.0441(6) Uani 1 1 d . . . . . N1 N 0.4111(2) 0.2112(2) 0.94432(19) 0.0456(6) Uani 1 1 d . . . . . N4 N 0.2662(2) 0.0263(2) 0.8168(2) 0.0454(6) Uani 1 1 d . . . . . N5 N 0.1908(2) 0.1935(2) 0.7459(2) 0.0468(6) Uani 1 1 d . . . . . C24 C 0.5513(3) 0.3087(2) 0.8735(2) 0.0434(7) Uani 1 1 d . . . . . C23 C 0.6470(3) 0.3779(3) 0.8714(2) 0.0481(7) Uani 1 1 d . . . . . H23 H 0.681238 0.421495 0.928867 0.058 Uiso 1 1 calc R U . . . C8 C 0.6926(3) 0.3825(2) 0.7830(2) 0.0453(7) Uani 1 1 d . . . . . C7 C 0.6360(3) 0.3176(2) 0.6972(2) 0.0438(7) Uani 1 1 d . . . . . H7 H 0.661844 0.320493 0.636290 0.053 Uiso 1 1 calc R U . . . C6 C 0.5412(3) 0.2492(2) 0.7045(2) 0.0400(6) Uani 1 1 d . . . . . C5 C 0.4730(3) 0.1731(2) 0.6231(2) 0.0406(6) Uani 1 1 d . . . . . C1 C 0.3277(3) 0.0367(3) 0.5853(3) 0.0522(8) Uani 1 1 d . . . . . H1 H 0.274763 -0.009393 0.606181 0.063 Uiso 1 1 calc R U . . . C2 C 0.3347(3) 0.0306(3) 0.4849(3) 0.0598(9) Uani 1 1 d . . . . . H2 H 0.285457 -0.018118 0.438729 0.072 Uiso 1 1 calc R U . . . C3 C 0.4143(3) 0.0965(3) 0.4533(3) 0.0571(8) Uani 1 1 d . . . . . H3 H 0.420559 0.092716 0.385883 0.068 Uiso 1 1 calc R U . . . C4 C 0.4860(3) 0.1694(3) 0.5246(2) 0.0497(7) Uani 1 1 d . . . . . H4 H 0.541545 0.214704 0.505589 0.060 Uiso 1 1 calc R U . . . C9 C 0.8002(3) 0.4526(2) 0.7812(2) 0.0481(7) Uani 1 1 d . . . . . C22 C 0.9153(3) 0.4356(3) 0.8363(2) 0.0501(8) Uani 1 1 d . . . . . C21 C 0.9362(3) 0.3515(3) 0.8922(3) 0.0615(9) Uani 1 1 d . . . . . H21 H 0.870766 0.306190 0.895156 0.074 Uiso 1 1 calc R U . . . C20 C 1.0504(4) 0.3372(4) 0.9410(3) 0.0738(11) Uani 1 1 d . . . . . H20 H 1.062078 0.281700 0.976500 0.089 Uiso 1 1 calc R U . . . C19 C 1.1505(4) 0.4041(4) 0.9388(4) 0.0829(14) Uani 1 1 d . . . . . H19 H 1.227702 0.393185 0.973415 0.100 Uiso 1 1 calc R U . . . C18 C 1.1362(4) 0.4833(4) 0.8875(4) 0.0775(13) Uani 1 1 d . . . . . H18 H 1.204355 0.526428 0.886197 0.093 Uiso 1 1 calc R U . . . C17 C 1.0187(3) 0.5040(3) 0.8342(3) 0.0595(9) Uani 1 1 d . . . . . C16 C 1.0040(4) 0.5845(3) 0.7798(3) 0.0660(10) Uani 1 1 d . . . . . H16 H 1.071633 0.628729 0.779979 0.079 Uiso 1 1 calc R U . . . C15 C 0.8917(4) 0.6019(3) 0.7246(3) 0.0612(9) Uani 1 1 d . . . . . C10 C 0.7864(3) 0.5346(3) 0.7241(3) 0.0514(8) Uani 1 1 d . . . . . C11 C 0.6727(4) 0.5559(3) 0.6680(3) 0.0666(10) Uani 1 1 d . . . . . H11 H 0.603129 0.513973 0.667917 0.080 Uiso 1 1 calc R U . . . C12 C 0.6625(5) 0.6357(4) 0.6142(4) 0.0892(14) Uani 1 1 d . . . . . H12 H 0.586606 0.648413 0.578382 0.107 Uiso 1 1 calc R U . . . C13 C 0.7678(6) 0.6996(4) 0.6128(5) 0.1006(18) Uani 1 1 d . . . . . H13 H 0.760686 0.752863 0.573934 0.121 Uiso 1 1 calc R U . . . C14 C 0.8782(5) 0.6850(3) 0.6667(4) 0.0842(14) Uani 1 1 d . . . . . H14 H 0.945659 0.729102 0.666127 0.101 Uiso 1 1 calc R U . . . C25 C 0.4956(3) 0.2909(3) 0.9610(2) 0.0450(7) Uani 1 1 d . . . . . C29 C 0.3585(4) 0.1871(3) 1.0203(3) 0.0591(9) Uani 1 1 d . . . . . H29 H 0.301476 0.131497 1.009302 0.071 Uiso 1 1 calc R U . . . C28 C 0.3861(4) 0.2420(4) 1.1144(3) 0.0709(11) Uani 1 1 d . . . . . H28 H 0.347974 0.223841 1.165917 0.085 Uiso 1 1 calc R U . . . C27 C 0.4700(4) 0.3231(4) 1.1308(3) 0.0711(11) Uani 1 1 d . . . . . H27 H 0.489875 0.360703 1.193977 0.085 Uiso 1 1 calc R U . . . C26 C 0.5252(3) 0.3494(3) 1.0539(3) 0.0610(9) Uani 1 1 d . . . . . H26 H 0.581435 0.405521 1.063964 0.073 Uiso 1 1 calc R U . . . C30 C 0.3101(4) -0.0556(3) 0.8544(3) 0.0560(8) Uani 1 1 d . . . . . H30 H 0.394355 -0.061142 0.865747 0.067 Uiso 1 1 calc R U . . . C31 C 0.2355(4) -0.1319(3) 0.8770(3) 0.0664(10) Uani 1 1 d . . . . . H31 H 0.268420 -0.188704 0.901977 0.080 Uiso 1 1 calc R U . . . C32 C 0.1122(4) -0.1227(3) 0.8622(4) 0.0761(12) Uani 1 1 d . . . . . H32 H 0.060028 -0.172566 0.878407 0.091 Uiso 1 1 calc R U . . . C33 C 0.0653(4) -0.0384(3) 0.8228(3) 0.0695(11) Uani 1 1 d . . . . . H33 H -0.018523 -0.030875 0.812603 0.083 Uiso 1 1 calc R U . . . C34 C 0.1446(3) 0.0344(3) 0.7988(3) 0.0506(8) Uani 1 1 d . . . . . C35 C 0.1030(3) 0.1251(3) 0.7513(3) 0.0508(8) Uani 1 1 d . . . . . C42 C 0.1636(3) 0.2747(3) 0.6967(3) 0.0514(8) Uani 1 1 d . . . . . N6 N 0.2598(3) 0.3398(2) 0.6927(3) 0.0651(8) Uani 1 1 d . . . . . C41 C 0.2351(5) 0.4181(3) 0.6437(4) 0.0792(12) Uani 1 1 d . . . . . H41 H 0.300070 0.463786 0.640238 0.095 Uiso 1 1 calc R U . . . C40 C 0.1178(5) 0.4372(4) 0.5964(4) 0.0854(14) Uani 1 1 d . . . . . H40 H 0.106455 0.494016 0.562807 0.103 Uiso 1 1 calc R U . . . C39 C 0.0217(5) 0.3733(4) 0.5997(3) 0.0790(13) Uani 1 1 d . . . . . H39 H -0.056882 0.385223 0.568725 0.095 Uiso 1 1 calc R U . . . C38 C 0.0416(4) 0.2881(3) 0.6508(3) 0.0640(10) Uani 1 1 d . . . . . C37 C -0.0495(4) 0.2152(4) 0.6609(4) 0.0792(13) Uani 1 1 d . . . . . H37 H -0.130754 0.222167 0.632804 0.095 Uiso 1 1 calc R U . . . C36 C -0.0212(4) 0.1354(4) 0.7104(4) 0.0738(12) Uani 1 1 d . . . . . H36 H -0.082288 0.087777 0.717719 0.089 Uiso 1 1 calc R U . . . O2 O 0.7816(4) -0.0219(4) 0.8780(5) 0.144(2) Uani 1 1 d . . . . . O4 O 0.7586(5) 0.1455(3) 0.8914(3) 0.1375(18) Uani 1 1 d . . . . . O3 O 0.6967(4) 0.0611(5) 0.7424(3) 0.1368(18) Uani 1 1 d . . . . . O1 O 0.5922(3) 0.0356(4) 0.8703(4) 0.1225(16) Uani 1 1 d . . . . . O8 O 0.7045(5) 0.3343(4) 0.4601(3) 0.142(2) Uani 1 1 d . . . . . O7 O 0.7385(5) 0.3323(4) 0.2986(4) 0.1417(19) Uani 1 1 d . . . . . O6 O 0.8181(6) 0.2204(7) 0.3936(6) 0.232(4) Uani 1 1 d . . . . . O5 O 0.6133(4) 0.2059(3) 0.3340(3) 0.1107(14) 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 0.0359(2) 0.0490(2) 0.0414(2) 0.00712(15) 0.00740(14) -0.00953(15) Cl1 0.0510(5) 0.0665(5) 0.0628(5) 0.0159(4) 0.0112(4) -0.0064(4) Cl2 0.0669(6) 0.0909(7) 0.0648(6) 0.0086(5) 0.0171(5) -0.0186(5) N2 0.0330(12) 0.0467(13) 0.0380(12) 0.0060(10) 0.0035(9) -0.0060(10) N3 0.0382(13) 0.0482(14) 0.0437(13) 0.0033(11) 0.0062(10) -0.0065(11) N1 0.0414(13) 0.0546(15) 0.0419(13) 0.0103(11) 0.0104(11) -0.0032(11) N4 0.0412(13) 0.0505(14) 0.0442(13) 0.0050(11) 0.0099(11) -0.0044(11) N5 0.0372(13) 0.0519(15) 0.0498(14) 0.0066(12) 0.0050(11) 0.0008(11) C24 0.0359(14) 0.0528(17) 0.0394(15) 0.0036(13) 0.0051(12) -0.0044(12) C23 0.0411(16) 0.0528(18) 0.0462(16) -0.0017(14) 0.0056(13) -0.0111(13) C8 0.0365(15) 0.0483(17) 0.0501(17) 0.0048(13) 0.0090(13) -0.0063(12) C7 0.0381(15) 0.0496(16) 0.0437(16) 0.0070(13) 0.0094(12) -0.0050(12) C6 0.0333(14) 0.0463(16) 0.0399(15) 0.0058(12) 0.0063(11) -0.0014(11) C5 0.0347(14) 0.0450(15) 0.0411(15) 0.0070(12) 0.0052(11) -0.0017(12) C1 0.0457(17) 0.0537(18) 0.0541(18) -0.0010(15) 0.0097(14) -0.0125(14) C2 0.056(2) 0.062(2) 0.0530(19) -0.0071(16) 0.0020(16) -0.0111(17) C3 0.059(2) 0.067(2) 0.0406(16) -0.0018(15) 0.0062(15) -0.0051(17) C4 0.0495(18) 0.0561(19) 0.0422(16) 0.0069(14) 0.0075(13) -0.0064(14) C9 0.0412(16) 0.0497(17) 0.0513(17) -0.0018(14) 0.0120(13) -0.0092(13) C22 0.0395(16) 0.0563(19) 0.0507(17) -0.0060(14) 0.0099(13) -0.0078(14) C21 0.052(2) 0.068(2) 0.062(2) 0.0046(18) 0.0074(16) -0.0056(17) C20 0.067(3) 0.085(3) 0.066(2) 0.007(2) 0.003(2) 0.011(2) C19 0.050(2) 0.096(4) 0.086(3) -0.019(3) -0.010(2) 0.004(2) C18 0.0395(19) 0.088(3) 0.092(3) -0.025(3) 0.0057(19) -0.016(2) C17 0.0441(18) 0.060(2) 0.068(2) -0.0155(18) 0.0136(16) -0.0149(15) C16 0.052(2) 0.059(2) 0.085(3) -0.0077(19) 0.0254(19) -0.0215(17) C15 0.064(2) 0.0470(18) 0.076(2) 0.0006(17) 0.0304(19) -0.0106(16) C10 0.0486(18) 0.0467(17) 0.061(2) 0.0033(15) 0.0202(15) -0.0054(14) C11 0.060(2) 0.063(2) 0.080(3) 0.016(2) 0.019(2) 0.0012(18) C12 0.092(4) 0.079(3) 0.106(4) 0.035(3) 0.023(3) 0.020(3) C13 0.112(5) 0.074(3) 0.133(5) 0.049(3) 0.045(4) 0.013(3) C14 0.092(3) 0.057(2) 0.115(4) 0.021(2) 0.047(3) -0.008(2) C25 0.0366(15) 0.0575(18) 0.0394(15) 0.0058(13) 0.0045(12) -0.0031(13) C29 0.059(2) 0.070(2) 0.0512(19) 0.0173(17) 0.0152(16) -0.0078(17) C28 0.082(3) 0.093(3) 0.0433(19) 0.0136(19) 0.0240(18) -0.005(2) C27 0.070(3) 0.098(3) 0.0412(18) -0.0031(19) 0.0112(17) -0.006(2) C26 0.0495(19) 0.082(3) 0.0468(18) -0.0023(17) 0.0079(15) -0.0133(18) C30 0.058(2) 0.0546(19) 0.057(2) 0.0116(16) 0.0111(16) -0.0011(16) C31 0.085(3) 0.055(2) 0.061(2) 0.0149(17) 0.019(2) -0.0071(19) C32 0.080(3) 0.069(3) 0.083(3) 0.021(2) 0.027(2) -0.024(2) C33 0.050(2) 0.075(3) 0.084(3) 0.009(2) 0.0239(19) -0.0178(18) C34 0.0426(16) 0.0569(19) 0.0513(17) 0.0023(15) 0.0134(14) -0.0102(14) C35 0.0373(16) 0.061(2) 0.0529(18) 0.0018(15) 0.0096(13) -0.0008(14) C42 0.0489(18) 0.0543(19) 0.0488(17) 0.0028(14) 0.0048(14) 0.0066(15) N6 0.0609(19) 0.0594(18) 0.077(2) 0.0230(16) 0.0092(16) 0.0044(15) C41 0.088(3) 0.066(3) 0.084(3) 0.024(2) 0.007(2) 0.002(2) C40 0.107(4) 0.073(3) 0.076(3) 0.025(2) 0.001(3) 0.027(3) C39 0.079(3) 0.080(3) 0.071(3) 0.010(2) -0.010(2) 0.024(2) C38 0.059(2) 0.069(2) 0.059(2) -0.0032(18) -0.0011(17) 0.0170(18) C37 0.045(2) 0.091(3) 0.094(3) 0.002(3) -0.004(2) 0.011(2) C36 0.0387(19) 0.085(3) 0.092(3) 0.007(2) 0.0029(19) -0.0048(18) O2 0.079(3) 0.126(3) 0.262(6) 0.096(4) 0.073(3) 0.037(2) O4 0.181(5) 0.105(3) 0.106(3) -0.002(2) -0.003(3) -0.045(3) O3 0.126(4) 0.224(6) 0.059(2) 0.013(3) 0.020(2) -0.002(4) O1 0.068(2) 0.136(3) 0.190(5) 0.076(3) 0.058(3) 0.017(2) O8 0.152(4) 0.165(4) 0.103(3) -0.040(3) 0.067(3) -0.069(3) O7 0.193(5) 0.119(3) 0.122(3) 0.012(3) 0.075(3) -0.062(3) O6 0.154(6) 0.315(10) 0.197(7) -0.018(7) -0.044(5) 0.104(6) O5 0.115(3) 0.123(3) 0.089(2) -0.002(2) 0.032(2) -0.055(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' H H 0.0000 0.0000 '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' 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 N3 80.01(10) . . ? N2 Cu1 N1 79.89(10) . . ? N2 Cu1 N4 169.50(11) . . ? N2 Cu1 N5 112.22(11) . . ? N3 Cu1 N1 159.17(10) . . ? N3 Cu1 N5 90.84(10) . . ? N1 Cu1 N5 101.76(10) . . ? N4 Cu1 N3 100.96(10) . . ? N4 Cu1 N1 97.82(10) . . ? N4 Cu1 N5 78.26(11) . . ? O2 Cl1 O4 107.8(4) . . ? O2 Cl1 O3 115.7(4) . . ? O2 Cl1 O1 110.5(2) . . ? O3 Cl1 O4 102.5(3) . . ? O1 Cl1 O4 107.2(3) . . ? O1 Cl1 O3 112.4(3) . . ? O8 Cl2 O5 112.6(2) . . ? O7 Cl2 O8 111.5(3) . . ? O7 Cl2 O5 108.8(3) . . ? O6 Cl2 O8 108.6(4) . . ? O6 Cl2 O7 106.0(5) . . ? O6 Cl2 O5 109.2(5) . . ? C24 N2 Cu1 119.0(2) . . ? C6 N2 Cu1 119.0(2) . . ? C6 N2 C24 121.9(2) . . ? C5 N3 Cu1 113.5(2) . . ? C1 N3 Cu1 126.8(2) . . ? C1 N3 C5 118.8(3) . . ? C25 N1 Cu1 113.5(2) . . ? C29 N1 Cu1 127.6(2) . . ? C29 N1 C25 118.8(3) . . ? C30 N4 Cu1 123.1(2) . . ? C30 N4 C34 119.2(3) . . ? C34 N4 Cu1 117.4(2) . . ? C35 N5 Cu1 112.5(2) . . ? C35 N5 C42 119.9(3) . . ? C42 N5 Cu1 126.7(2) . . ? N2 C24 C23 120.1(3) . . ? N2 C24 C25 112.9(3) . . ? C23 C24 C25 127.0(3) . . ? C24 C23 H23 120.0 . . ? C24 C23 C8 119.9(3) . . ? C8 C23 H23 120.0 . . ? C23 C8 C7 118.2(3) . . ? C23 C8 C9 120.5(3) . . ? C7 C8 C9 121.2(3) . . ? C8 C7 H7 120.5 . . ? C6 C7 C8 119.0(3) . . ? C6 C7 H7 120.5 . . ? N2 C6 C7 120.9(3) . . ? N2 C6 C5 112.5(2) . . ? C7 C6 C5 126.6(3) . . ? N3 C5 C6 114.2(3) . . ? N3 C5 C4 122.2(3) . . ? C4 C5 C6 123.6(3) . . ? N3 C1 H1 119.1 . . ? N3 C1 C2 121.7(3) . . ? C2 C1 H1 119.1 . . ? C1 C2 H2 120.1 . . ? C3 C2 C1 119.9(3) . . ? C3 C2 H2 120.1 . . ? C2 C3 H3 120.7 . . ? C2 C3 C4 118.5(3) . . ? C4 C3 H3 120.7 . . ? C5 C4 C3 118.9(3) . . ? C5 C4 H4 120.6 . . ? C3 C4 H4 120.6 . . ? C22 C9 C8 119.2(3) . . ? C22 C9 C10 120.9(3) . . ? C10 C9 C8 119.9(3) . . ? C9 C22 C21 123.5(3) . . ? C9 C22 C17 118.7(3) . . ? C21 C22 C17 117.7(3) . . ? C22 C21 H21 119.6 . . ? C20 C21 C22 120.8(4) . . ? C20 C21 H21 119.6 . . ? C21 C20 H20 119.4 . . ? C21 C20 C19 121.2(5) . . ? C19 C20 H20 119.4 . . ? C20 C19 H19 119.7 . . ? C18 C19 C20 120.5(4) . . ? C18 C19 H19 119.7 . . ? C19 C18 H18 119.1 . . ? C19 C18 C17 121.7(4) . . ? C17 C18 H18 119.1 . . ? C18 C17 C22 118.0(4) . . ? C16 C17 C22 120.0(4) . . ? C16 C17 C18 121.9(4) . . ? C17 C16 H16 119.0 . . ? C17 C16 C15 122.0(3) . . ? C15 C16 H16 119.0 . . ? C16 C15 C10 119.6(4) . . ? C16 C15 C14 121.4(4) . . ? C14 C15 C10 119.0(4) . . ? C9 C10 C15 118.8(3) . . ? C9 C10 C11 123.3(3) . . ? C11 C10 C15 117.9(3) . . ? C10 C11 H11 119.1 . . ? C12 C11 C10 121.9(4) . . ? C12 C11 H11 119.1 . . ? C11 C12 H12 120.1 . . ? C11 C12 C13 119.7(5) . . ? C13 C12 H12 120.1 . . ? C12 C13 H13 119.3 . . ? C14 C13 C12 121.4(5) . . ? C14 C13 H13 119.3 . . ? C15 C14 H14 119.9 . . ? C13 C14 C15 120.2(4) . . ? C13 C14 H14 119.9 . . ? N1 C25 C24 114.5(3) . . ? N1 C25 C26 121.2(3) . . ? C26 C25 C24 124.3(3) . . ? N1 C29 H29 118.9 . . ? N1 C29 C28 122.2(4) . . ? C28 C29 H29 118.9 . . ? C29 C28 H28 120.5 . . ? C27 C28 C29 119.0(3) . . ? C27 C28 H28 120.5 . . ? C28 C27 H27 120.1 . . ? C28 C27 C26 119.9(4) . . ? C26 C27 H27 120.1 . . ? C25 C26 H26 120.6 . . ? C27 C26 C25 118.9(4) . . ? C27 C26 H26 120.6 . . ? N4 C30 H30 118.8 . . ? N4 C30 C31 122.4(4) . . ? C31 C30 H30 118.8 . . ? C30 C31 H31 120.7 . . ? C32 C31 C30 118.7(4) . . ? C32 C31 H31 120.7 . . ? C31 C32 H32 120.3 . . ? C31 C32 C33 119.5(4) . . ? C33 C32 H32 120.3 . . ? C32 C33 H33 120.4 . . ? C34 C33 C32 119.2(4) . . ? C34 C33 H33 120.4 . . ? N4 C34 C33 120.9(4) . . ? N4 C34 C35 115.7(3) . . ? C33 C34 C35 123.3(3) . . ? N5 C35 C34 115.3(3) . . ? N5 C35 C36 122.0(4) . . ? C36 C35 C34 122.6(3) . . ? N5 C42 C38 121.3(3) . . ? N6 C42 N5 115.9(3) . . ? N6 C42 C38 122.8(3) . . ? C41 N6 C42 116.6(4) . . ? N6 C41 H41 117.9 . . ? N6 C41 C40 124.3(5) . . ? C40 C41 H41 117.9 . . ? C41 C40 H40 120.2 . . ? C39 C40 C41 119.7(4) . . ? C39 C40 H40 120.2 . . ? C40 C39 H39 120.5 . . ? C40 C39 C38 118.9(4) . . ? C38 C39 H39 120.5 . . ? C39 C38 C42 117.6(4) . . ? C37 C38 C42 117.0(4) . . ? C37 C38 C39 125.4(4) . . ? C38 C37 H37 119.5 . . ? C36 C37 C38 121.1(4) . . ? C36 C37 H37 119.5 . . ? C35 C36 H36 120.6 . . ? C37 C36 C35 118.7(4) . . ? C37 C36 H36 120.6 . . ? 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 1.932(2) . ? Cu1 N3 2.036(3) . ? Cu1 N1 2.050(3) . ? Cu1 N4 1.999(3) . ? Cu1 N5 2.184(3) . ? Cl1 O2 1.372(4) . ? Cl1 O4 1.412(4) . ? Cl1 O3 1.390(4) . ? Cl1 O1 1.388(3) . ? Cl2 O8 1.393(4) . ? Cl2 O7 1.387(4) . ? Cl2 O6 1.370(7) . ? Cl2 O5 1.412(4) . ? N2 C24 1.338(4) . ? N2 C6 1.331(4) . ? N3 C5 1.349(4) . ? N3 C1 1.342(4) . ? N1 C25 1.350(4) . ? N1 C29 1.339(4) . ? N4 C30 1.336(4) . ? N4 C34 1.342(4) . ? N5 C35 1.318(4) . ? N5 C42 1.354(4) . ? C24 C23 1.377(4) . ? C24 C25 1.475(4) . ? C23 H23 0.9300 . ? C23 C8 1.395(4) . ? C8 C7 1.402(4) . ? C8 C9 1.484(4) . ? C7 H7 0.9300 . ? C7 C6 1.381(4) . ? C6 C5 1.483(4) . ? C5 C4 1.372(4) . ? C1 H1 0.9300 . ? C1 C2 1.379(5) . ? C2 H2 0.9300 . ? C2 C3 1.371(5) . ? C3 H3 0.9300 . ? C3 C4 1.398(5) . ? C4 H4 0.9300 . ? C9 C22 1.407(5) . ? C9 C10 1.409(5) . ? C22 C21 1.429(5) . ? C22 C17 1.435(5) . ? C21 H21 0.9300 . ? C21 C20 1.358(6) . ? C20 H20 0.9300 . ? C20 C19 1.395(7) . ? C19 H19 0.9300 . ? C19 C18 1.331(7) . ? C18 H18 0.9300 . ? C18 C17 1.433(6) . ? C17 C16 1.371(6) . ? C16 H16 0.9300 . ? C16 C15 1.382(6) . ? C15 C10 1.436(5) . ? C15 C14 1.430(6) . ? C10 C11 1.416(6) . ? C11 H11 0.9300 . ? C11 C12 1.356(6) . ? C12 H12 0.9300 . ? C12 C13 1.415(8) . ? C13 H13 0.9300 . ? C13 C14 1.349(8) . ? C14 H14 0.9300 . ? C25 C26 1.388(5) . ? C29 H29 0.9300 . ? C29 C28 1.379(5) . ? C28 H28 0.9300 . ? C28 C27 1.361(6) . ? C27 H27 0.9300 . ? C27 C26 1.375(5) . ? C26 H26 0.9300 . ? C30 H30 0.9300 . ? C30 C31 1.375(5) . ? C31 H31 0.9300 . ? C31 C32 1.364(6) . ? C32 H32 0.9300 . ? C32 C33 1.385(6) . ? C33 H33 0.9300 . ? C33 C34 1.382(5) . ? C34 C35 1.490(5) . ? C35 C36 1.414(5) . ? C42 N6 1.354(5) . ? C42 C38 1.418(5) . ? N6 C41 1.316(5) . ? C41 H41 0.9300 . ? C41 C40 1.397(7) . ? C40 H40 0.9300 . ? C40 C39 1.342(7) . ? C39 H39 0.9300 . ? C39 C38 1.403(6) . ? C38 C37 1.401(6) . ? C37 H37 0.9300 . ? C37 C36 1.344(7) . ? C36 H36 0.9300 . ? 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 _geom_torsion_publ_flag Cu1 N2 C24 C23 176.6(2) . . . . ? Cu1 N2 C24 C25 -1.4(4) . . . . ? Cu1 N2 C6 C7 -177.3(2) . . . . ? Cu1 N2 C6 C5 2.7(3) . . . . ? Cu1 N3 C5 C6 9.2(3) . . . . ? Cu1 N3 C5 C4 -170.2(3) . . . . ? Cu1 N3 C1 C2 167.2(3) . . . . ? Cu1 N1 C25 C24 -5.1(4) . . . . ? Cu1 N1 C25 C26 174.9(3) . . . . ? Cu1 N1 C29 C28 -175.5(3) . . . . ? Cu1 N4 C30 C31 172.8(3) . . . . ? Cu1 N4 C34 C33 -171.2(3) . . . . ? Cu1 N4 C34 C35 9.3(4) . . . . ? Cu1 N5 C35 C34 4.8(4) . . . . ? Cu1 N5 C35 C36 -172.3(3) . . . . ? Cu1 N5 C42 N6 -10.2(4) . . . . ? Cu1 N5 C42 C38 168.4(3) . . . . ? N2 C24 C23 C8 -0.4(5) . . . . ? N2 C24 C25 N1 4.3(4) . . . . ? N2 C24 C25 C26 -175.7(3) . . . . ? N2 C6 C5 N3 -7.9(4) . . . . ? N2 C6 C5 C4 171.5(3) . . . . ? N3 C5 C4 C3 1.3(5) . . . . ? N3 C1 C2 C3 1.5(6) . . . . ? N1 C25 C26 C27 2.2(6) . . . . ? N1 C29 C28 C27 -0.3(7) . . . . ? N4 C30 C31 C32 -1.2(6) . . . . ? N4 C34 C35 N5 -9.3(4) . . . . ? N4 C34 C35 C36 167.8(3) . . . . ? N5 C35 C36 C37 3.0(6) . . . . ? N5 C42 N6 C41 178.8(4) . . . . ? N5 C42 C38 C39 -178.8(4) . . . . ? N5 C42 C38 C37 1.7(5) . . . . ? C24 N2 C6 C7 -0.2(5) . . . . ? C24 N2 C6 C5 179.8(3) . . . . ? C24 C23 C8 C7 1.9(5) . . . . ? C24 C23 C8 C9 -176.5(3) . . . . ? C24 C25 C26 C27 -177.8(4) . . . . ? C23 C24 C25 N1 -173.6(3) . . . . ? C23 C24 C25 C26 6.4(6) . . . . ? C23 C8 C7 C6 -2.6(5) . . . . ? C23 C8 C9 C22 66.8(4) . . . . ? C23 C8 C9 C10 -113.7(4) . . . . ? C8 C7 C6 N2 1.8(5) . . . . ? C8 C7 C6 C5 -178.2(3) . . . . ? C8 C9 C22 C21 2.2(5) . . . . ? C8 C9 C22 C17 -179.9(3) . . . . ? C8 C9 C10 C15 179.3(3) . . . . ? C8 C9 C10 C11 1.0(5) . . . . ? C7 C8 C9 C22 -111.6(4) . . . . ? C7 C8 C9 C10 68.0(4) . . . . ? C7 C6 C5 N3 172.1(3) . . . . ? C7 C6 C5 C4 -8.5(5) . . . . ? C6 N2 C24 C23 -0.5(5) . . . . ? C6 N2 C24 C25 -178.5(3) . . . . ? C6 C5 C4 C3 -178.0(3) . . . . ? C5 N3 C1 C2 -0.9(5) . . . . ? C1 N3 C5 C6 178.9(3) . . . . ? C1 N3 C5 C4 -0.5(5) . . . . ? C1 C2 C3 C4 -0.7(6) . . . . ? C2 C3 C4 C5 -0.7(6) . . . . ? C9 C8 C7 C6 175.8(3) . . . . ? C9 C22 C21 C20 177.6(4) . . . . ? C9 C22 C17 C18 -177.5(3) . . . . ? C9 C22 C17 C16 0.4(5) . . . . ? C9 C10 C11 C12 179.7(4) . . . . ? C22 C9 C10 C15 -1.1(5) . . . . ? C22 C9 C10 C11 -179.4(3) . . . . ? C22 C21 C20 C19 0.5(6) . . . . ? C22 C17 C16 C15 -0.9(6) . . . . ? C21 C22 C17 C18 0.5(5) . . . . ? C21 C22 C17 C16 178.5(3) . . . . ? C21 C20 C19 C18 -0.8(7) . . . . ? C20 C19 C18 C17 0.9(7) . . . . ? C19 C18 C17 C22 -0.8(6) . . . . ? C19 C18 C17 C16 -178.8(4) . . . . ? C18 C17 C16 C15 177.0(4) . . . . ? C17 C22 C21 C20 -0.4(5) . . . . ? C17 C16 C15 C10 0.4(6) . . . . ? C17 C16 C15 C14 -178.8(4) . . . . ? C16 C15 C10 C9 0.6(5) . . . . ? C16 C15 C10 C11 179.1(4) . . . . ? C16 C15 C14 C13 179.4(5) . . . . ? C15 C10 C11 C12 1.4(6) . . . . ? C10 C9 C22 C21 -177.3(3) . . . . ? C10 C9 C22 C17 0.6(5) . . . . ? C10 C15 C14 C13 0.2(7) . . . . ? C10 C11 C12 C13 0.6(8) . . . . ? C11 C12 C13 C14 -2.2(9) . . . . ? C12 C13 C14 C15 1.8(9) . . . . ? C14 C15 C10 C9 179.9(4) . . . . ? C14 C15 C10 C11 -1.7(5) . . . . ? C25 N1 C29 C28 1.2(6) . . . . ? C25 C24 C23 C8 177.4(3) . . . . ? C29 N1 C25 C24 177.8(3) . . . . ? C29 N1 C25 C26 -2.2(5) . . . . ? C29 C28 C27 C26 0.3(7) . . . . ? C28 C27 C26 C25 -1.3(7) . . . . ? C30 N4 C34 C33 2.9(5) . . . . ? C30 N4 C34 C35 -176.5(3) . . . . ? C30 C31 C32 C33 1.5(7) . . . . ? C31 C32 C33 C34 0.4(7) . . . . ? C32 C33 C34 N4 -2.6(6) . . . . ? C32 C33 C34 C35 176.8(4) . . . . ? C33 C34 C35 N5 171.2(3) . . . . ? C33 C34 C35 C36 -11.6(6) . . . . ? C34 N4 C30 C31 -1.0(5) . . . . ? C34 C35 C36 C37 -174.0(4) . . . . ? C35 N5 C42 N6 -178.4(3) . . . . ? C35 N5 C42 C38 0.2(5) . . . . ? C42 N5 C35 C34 174.6(3) . . . . ? C42 N5 C35 C36 -2.5(5) . . . . ? C42 N6 C41 C40 -0.2(7) . . . . ? C42 C38 C37 C36 -1.2(7) . . . . ? N6 C42 C38 C39 -0.3(6) . . . . ? N6 C42 C38 C37 -179.9(4) . . . . ? N6 C41 C40 C39 0.1(8) . . . . ? C41 C40 C39 C38 -0.2(7) . . . . ? C40 C39 C38 C42 0.3(6) . . . . ? C40 C39 C38 C37 179.7(5) . . . . ? C39 C38 C37 C36 179.3(4) . . . . ? C38 C42 N6 C41 0.3(6) . . . . ? C38 C37 C36 C35 -1.0(7) . . . . ?