#------------------------------------------------------------------------------ #$Date: 2018-01-16 07:23:00 +0200 (Tue, 16 Jan 2018) $ #$Revision: 205243 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229989.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_7229989 loop_ _publ_author_name 'Li, Jie' 'Liu, Huiyu' 'Guo, Zhaoqi' 'Yang, Mingyan' 'Song, Jirong' 'Ma, Haixia' _publ_section_title ; Two Cu(ii)-triadimenol complexes as potential fungicides: synergistic actions and DFT calculations ; _journal_issue 6 _journal_name_full 'RSC Advances' _journal_page_first 2933 _journal_paper_doi 10.1039/C7RA10572J _journal_volume 8 _journal_year 2018 _chemical_formula_sum 'C58 H84 Cl4 Cu N14 O18' _chemical_formula_weight 1470.73 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2015-11-07 deposited with the CCDC. 2018-01-08 downloaded from the CCDC. ; _cell_angle_alpha 68.996(4) _cell_angle_beta 88.380(4) _cell_angle_gamma 88.253(4) _cell_formula_units_Z 1 _cell_length_a 7.8341(16) _cell_length_b 15.510(3) _cell_length_c 16.076(3) _cell_measurement_reflns_used 2297 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.92 _cell_measurement_theta_min 2.28 _cell_volume 1822.4(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX II' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.971 _diffrn_measured_fraction_theta_max 0.971 _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 0.0265 _diffrn_reflns_av_unetI/netI 0.0600 _diffrn_reflns_Laue_measured_fraction_full 0.971 _diffrn_reflns_Laue_measured_fraction_max 0.971 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 8863 _diffrn_reflns_point_group_measured_fraction_full 0.971 _diffrn_reflns_point_group_measured_fraction_max 0.971 _diffrn_reflns_theta_full 25.098 _diffrn_reflns_theta_max 25.098 _diffrn_reflns_theta_min 2.278 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.520 _exptl_absorpt_correction_T_max 0.891 _exptl_absorpt_correction_T_min 0.830 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.340 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 771 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.558 _refine_diff_density_min -0.363 _refine_diff_density_rms 0.054 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 440 _refine_ls_number_reflns 6315 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.999 _refine_ls_R_factor_all 0.0766 _refine_ls_R_factor_gt 0.0512 _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^)+(0.0756P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1276 _refine_ls_wR_factor_ref 0.1422 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4408 _reflns_number_total 6315 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ra10572j2.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 7229989 _shelx_shelxl_version_number 2014/7 _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 xb8470_0m in P-1 P-1 CELL 0.71073 7.8341 15.5100 16.0760 68.996 88.380 88.253 ZERR 1 0.0016 0.0030 0.0030 0.004 0.004 0.004 LATT 1 SFAC C H Cl Cu N O UNIT 58 84 4 1 14 18 omit 0 0 1 omit 3 2 0 omit 6 -1 3 omit 2 6 13 omit 2 5 9 omit 0 3 2 omit -4 13 12 omit 0 0 10 omit -2 11 3 omit 1 -3 4 omit 0 0 9 omit 1 4 11 omit 0 -4 6 omit 2 4 10 OMIT -3.00 50.20 L.S. 20 ACTA BOND $h FMAP 2 PLAN 20 CONF HTAB FREE N1 H3 TEMP 23.000 WGHT 0.075600 FVAR 0.18828 MOLE 1 CU 4 1.000000 0.500000 0.000000 10.50000 0.03843 0.03672 = 0.03889 -0.00737 0.00398 0.00134 CL1 3 1.142237 0.179136 0.502880 11.00000 0.11444 0.09450 = 0.13104 -0.01178 -0.03547 0.04546 CL2 3 1.046036 0.096109 -0.212725 11.00000 0.11516 0.11365 = 0.07019 -0.04616 -0.02970 0.01400 N1 5 0.933478 0.548273 0.098860 11.00000 0.03840 0.04023 = 0.04211 -0.01009 0.00286 -0.00444 N3 5 0.975142 0.612836 0.201110 11.00000 0.04663 0.07075 = 0.06366 -0.03235 0.00771 -0.01760 N2 5 0.818206 0.574086 0.212034 11.00000 0.03472 0.04534 = 0.04134 -0.01332 0.00311 -0.00583 N4 5 1.006306 0.368035 0.088286 11.00000 0.03862 0.03731 = 0.04146 -0.00740 0.00184 0.00003 N5 5 0.944543 0.234261 0.199242 11.00000 0.04900 0.04776 = 0.05213 -0.00594 0.01591 0.00137 N6 5 1.092989 0.226584 0.156592 11.00000 0.04320 0.03766 = 0.04106 -0.00836 0.00375 0.00137 N7 5 0.614354 0.251732 0.018223 11.00000 0.04204 0.05487 = 0.06621 -0.01365 0.00892 -0.01013 O1 6 0.653414 0.483354 0.333612 11.00000 0.04343 0.05194 = 0.04708 -0.00461 0.00152 -0.00001 O2 6 0.458085 0.603540 0.201500 11.00000 0.05333 0.05432 = 0.05101 -0.01910 -0.00560 -0.00104 AFIX 147 H2 2 0.437685 0.644913 0.153850 11.00000 -1.50000 AFIX 0 O3 6 1.289457 0.132062 0.114835 11.00000 0.04631 0.05865 = 0.04663 -0.02205 -0.00340 0.00584 O4 6 1.440268 0.204267 0.221241 11.00000 0.06282 0.04864 = 0.05211 -0.01502 -0.00031 -0.00110 AFIX 147 H4 2 1.485949 0.196106 0.178050 11.00000 -1.50000 AFIX 0 O5 6 0.655007 0.185121 0.085816 11.00000 0.05956 0.08212 = 0.06062 -0.00391 0.00004 0.01006 O6 6 0.530021 0.318917 0.024278 11.00000 0.07183 0.04798 = 0.10351 -0.02287 0.02761 -0.00450 O7 6 0.656161 0.250227 -0.056633 11.00000 0.07571 0.07343 = 0.05867 -0.01325 0.01243 0.00784 O8 6 0.434749 0.392255 0.182681 11.00000 0.08113 0.05812 = 0.07339 -0.02326 -0.00136 0.00126 AFIX 147 H8 2 0.445922 0.340555 0.180037 11.00000 -1.50000 AFIX 0 O9W 6 0.701894 0.489246 -0.022173 11.00000 0.04055 0.05578 = 0.06452 -0.01234 -0.00116 -0.00436 C7 1 0.998360 0.270435 0.452735 11.00000 0.07168 0.07130 = 0.06023 -0.00753 -0.00682 0.01588 C6 1 1.042975 0.358864 0.442868 11.00000 0.05812 0.08523 = 0.08160 -0.01764 -0.01940 0.00875 AFIX 43 H6 2 1.147445 0.369368 0.463221 11.00000 -1.20000 AFIX 0 C5 1 0.930416 0.432571 0.402141 11.00000 0.06035 0.06191 = 0.07578 -0.01644 -0.01025 -0.00232 AFIX 43 H5 2 0.959300 0.492535 0.395097 11.00000 -1.20000 AFIX 0 C4 1 0.777135 0.415826 0.372657 11.00000 0.04761 0.05588 = 0.03727 -0.00742 0.00471 0.00279 C9 1 0.735707 0.327260 0.382013 11.00000 0.07128 0.05855 = 0.08256 -0.00916 -0.01889 -0.00256 AFIX 43 H9 2 0.632313 0.316286 0.360954 11.00000 -1.20000 AFIX 0 C8 1 0.847792 0.254349 0.422771 11.00000 0.09826 0.05560 = 0.09403 -0.00855 -0.02188 0.00393 AFIX 43 H8A 2 0.819319 0.194417 0.429471 11.00000 -1.20000 AFIX 0 C3 1 0.708008 0.574531 0.286712 11.00000 0.04542 0.05147 = 0.03723 -0.01351 0.00354 -0.00403 AFIX 13 H3 2 0.773657 0.595231 0.326814 11.00000 -1.20000 AFIX 0 C10 1 0.554441 0.638869 0.254787 11.00000 0.04898 0.04379 = 0.04415 -0.01593 0.00089 -0.00350 AFIX 13 H10 2 0.598094 0.698493 0.215396 11.00000 -1.20000 AFIX 0 C11 1 0.443996 0.657710 0.327721 11.00000 0.05426 0.05991 = 0.05683 -0.02792 0.00477 0.00111 C12 1 0.557043 0.687101 0.388292 11.00000 0.08565 0.12658 = 0.09223 -0.07773 -0.00414 0.00457 AFIX 137 H12B 2 0.623022 0.634781 0.424931 11.00000 -1.50000 H12C 2 0.486682 0.710687 0.425510 11.00000 -1.50000 H12A 2 0.632493 0.734311 0.352515 11.00000 -1.50000 AFIX 0 C13 1 0.340169 0.573454 0.383487 11.00000 0.07073 0.09236 = 0.07052 -0.02574 0.02511 -0.00145 AFIX 137 H13B 2 0.416548 0.522678 0.412816 11.00000 -1.50000 H13C 2 0.266822 0.556564 0.345234 11.00000 -1.50000 H13A 2 0.272211 0.588432 0.427281 11.00000 -1.50000 AFIX 0 C14 1 0.317170 0.737140 0.280487 11.00000 0.07435 0.07358 = 0.09494 -0.03896 0.00585 0.01595 AFIX 137 H14A 2 0.252232 0.753756 0.324237 11.00000 -1.50000 H14C 2 0.241245 0.717462 0.245263 11.00000 -1.50000 H14B 2 0.379093 0.789641 0.242561 11.00000 -1.50000 AFIX 0 C1 1 0.794909 0.536700 0.150399 11.00000 0.03589 0.04536 = 0.04305 -0.01532 0.00057 -0.00197 AFIX 43 H1A 2 0.696836 0.507184 0.144572 11.00000 -1.20000 AFIX 0 C2 1 1.036965 0.595352 0.132319 11.00000 0.04468 0.06546 = 0.05784 -0.02541 0.01784 -0.01773 AFIX 43 H2A 2 1.144803 0.614053 0.108091 11.00000 -1.20000 AFIX 0 C16 1 0.897857 0.320006 0.155954 11.00000 0.04310 0.04963 = 0.05840 -0.01184 0.01371 -0.00092 AFIX 43 H16 2 0.798278 0.346341 0.170157 11.00000 -1.20000 AFIX 0 C15 1 1.128522 0.305370 0.091536 11.00000 0.03862 0.03984 = 0.03973 -0.00735 0.00551 0.00108 AFIX 43 H15 2 1.224101 0.315411 0.053903 11.00000 -1.20000 AFIX 0 C17 1 1.190570 0.137880 0.186578 11.00000 0.05256 0.03452 = 0.04340 -0.00846 0.00457 0.00205 AFIX 13 H17 2 1.113011 0.085803 0.209032 11.00000 -1.20000 AFIX 0 C24 1 1.315195 0.136402 0.259044 11.00000 0.06152 0.04171 = 0.03778 -0.00753 0.00059 0.00587 AFIX 13 H24 2 1.248565 0.156926 0.301312 11.00000 -1.20000 AFIX 0 C25 1 1.392597 0.040323 0.314524 11.00000 0.08700 0.04945 = 0.04572 -0.00331 -0.00929 0.01370 C28 1 1.252914 -0.020132 0.370498 11.00000 0.13325 0.06240 = 0.07094 0.01514 0.00528 -0.00367 AFIX 137 H28B 2 1.301758 -0.078114 0.407954 11.00000 -1.50000 H28C 2 1.170895 -0.030789 0.332174 11.00000 -1.50000 H28A 2 1.197445 0.010142 0.406886 11.00000 -1.50000 AFIX 0 C26 1 1.522466 0.056575 0.376593 11.00000 0.11888 0.09443 = 0.06960 -0.00657 -0.03567 0.02183 AFIX 137 H26B 2 1.471583 0.095598 0.405685 11.00000 -1.50000 H26A 2 1.620935 0.085868 0.342436 11.00000 -1.50000 H26C 2 1.556248 -0.001557 0.420549 11.00000 -1.50000 AFIX 0 C27 1 1.484370 -0.006384 0.256467 11.00000 0.14048 0.05738 = 0.07450 -0.01138 -0.00670 0.04586 AFIX 137 H27A 2 1.545499 -0.060398 0.293687 11.00000 -1.50000 H27B 2 1.563209 0.035757 0.216580 11.00000 -1.50000 H27C 2 1.402148 -0.023899 0.222602 11.00000 -1.50000 AFIX 0 C18 1 1.217243 0.119872 0.042159 11.00000 0.05228 0.03334 = 0.04248 -0.00990 -0.00167 0.00162 C19 1 1.335515 0.101640 -0.015262 11.00000 0.04689 0.06345 = 0.05735 -0.02650 0.00051 0.00384 AFIX 43 H19 2 1.450882 0.095031 -0.001621 11.00000 -1.20000 AFIX 0 C20 1 1.281572 0.093363 -0.092490 11.00000 0.06436 0.07239 = 0.05982 -0.03143 0.00721 0.00197 AFIX 43 H20 2 1.360264 0.080452 -0.131079 11.00000 -1.20000 AFIX 0 C21 1 1.112037 0.104119 -0.112617 11.00000 0.07689 0.05505 = 0.05558 -0.02275 -0.01209 0.00456 C22 1 0.993304 0.120619 -0.056082 11.00000 0.05547 0.06166 = 0.06905 -0.02596 -0.01386 0.01038 AFIX 43 H22 2 0.878239 0.126724 -0.070326 11.00000 -1.20000 AFIX 0 C23 1 1.045479 0.128304 0.023379 11.00000 0.04756 0.05693 = 0.05969 -0.02402 -0.00056 0.00418 AFIX 43 H23 2 0.965852 0.138906 0.062847 11.00000 -1.20000 AFIX 0 C29 1 0.315691 0.389406 0.253063 11.00000 0.08428 0.07190 = 0.08448 -0.03192 -0.01182 0.00217 AFIX 137 H29A 2 0.344299 0.338091 0.305964 11.00000 -1.50000 H29B 2 0.202296 0.382438 0.235578 11.00000 -1.50000 H29C 2 0.320828 0.445784 0.264734 11.00000 -1.50000 AFIX 3 H1W 2 0.649966 0.439730 0.004420 11.00000 -1.50000 H2W 2 0.650113 0.519841 -0.069214 11.00000 -1.50000 AFIX 0 HKLF 4 1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 REM xb8470_0m in P-1 P-1 REM R1 = 0.0512 for 4408 Fo > 4sig(Fo) and 0.0766 for all 6315 data REM 440 parameters refined using 0 restraints END WGHT 0.0753 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z HTAB O2 N7_$1 HTAB O2 O7_$1 EQIV $2 x+1, y, z HTAB O4 N7_$2 HTAB O4 O5_$2 HTAB O4 O6_$2 EQIV $3 x-1, y, z HTAB O8 O4_$3 EQIV $4 -x+2, -y+1, -z HTAB C2 O7_$4 HTAB C15 O6_$2 HTAB C22 O7 HTAB C23 N6 HTAB C23 O5 HTAB C29 O2 HTAB O9W O6 HTAB O9W O8_$1 REM Highest difference peak 0.558, deepest hole -0.363, 1-sigma level 0.054 Q1 1 1.0006 0.5563 0.0273 11.00000 0.05 0.56 Q2 1 1.0890 0.2028 0.5425 11.00000 0.05 0.46 Q3 1 1.0969 0.1537 -0.2371 11.00000 0.05 0.30 Q4 1 1.4055 0.2604 0.2335 11.00000 0.05 0.28 Q5 1 1.0563 0.1483 0.4695 11.00000 0.05 0.27 Q6 1 1.2269 0.2061 0.4818 11.00000 0.05 0.24 Q7 1 0.6612 0.1989 -0.0825 11.00000 0.05 0.23 Q8 1 0.5057 0.6759 0.3484 11.00000 0.05 0.22 Q9 1 0.9443 0.0951 -0.1873 11.00000 0.05 0.21 Q10 1 0.9704 0.5631 0.0992 11.00000 0.05 0.21 Q11 1 1.4615 0.0559 0.3349 11.00000 0.05 0.20 Q12 1 0.4491 0.4608 0.1812 11.00000 0.05 0.20 Q13 1 1.0742 0.3467 0.1100 11.00000 0.05 0.19 Q14 1 0.9676 0.1250 -0.1650 11.00000 0.05 0.19 Q15 1 1.1220 0.2689 0.1944 11.00000 0.05 0.19 Q16 1 0.4047 0.4280 0.3124 11.00000 0.05 0.19 Q17 1 0.5644 0.2158 -0.0288 11.00000 0.05 0.19 Q18 1 1.0280 0.0489 -0.2462 11.00000 0.05 0.19 Q19 1 1.2952 0.1856 0.2922 11.00000 0.05 0.19 Q20 1 0.9878 0.6568 0.2230 11.00000 0.05 0.18 ; _shelx_res_checksum 23076 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 Cu Cu 1.0000 0.5000 0.0000 0.03984(17) Uani 1 2 d S . P Cl1 Cl 1.14224(18) 0.17914(9) 0.50288(10) 0.1215(5) Uani 1 1 d . . . Cl2 Cl 1.04604(16) 0.09611(9) -0.21273(7) 0.0958(4) Uani 1 1 d . . . N1 N 0.9335(3) 0.54827(16) 0.09886(15) 0.0415(6) Uani 1 1 d . . . N3 N 0.9751(3) 0.6128(2) 0.20111(19) 0.0579(7) Uani 1 1 d . . . N2 N 0.8182(3) 0.57409(16) 0.21203(15) 0.0410(6) Uani 1 1 d . . . N4 N 1.0063(3) 0.36803(16) 0.08829(15) 0.0410(6) Uani 1 1 d . . . N5 N 0.9445(3) 0.23426(18) 0.19924(17) 0.0533(7) Uani 1 1 d . . . N6 N 1.0930(3) 0.22658(16) 0.15659(15) 0.0424(6) Uani 1 1 d . . . N7 N 0.6144(3) 0.2517(2) 0.0182(2) 0.0566(7) Uani 1 1 d . . . O1 O 0.6534(2) 0.48335(14) 0.33361(13) 0.0512(5) Uani 1 1 d . . . O2 O 0.4581(3) 0.60354(15) 0.20150(14) 0.0527(6) Uani 1 1 d . . . H2 H 0.4377 0.6449 0.1538 0.079 Uiso 1 1 calc R U . O3 O 1.2895(3) 0.13206(15) 0.11484(13) 0.0497(5) Uani 1 1 d . . . O4 O 1.4403(3) 0.20427(15) 0.22124(15) 0.0554(6) Uani 1 1 d . . . H4 H 1.4859 0.1961 0.1780 0.083 Uiso 1 1 calc R U . O5 O 0.6550(3) 0.18512(19) 0.08582(17) 0.0736(7) Uani 1 1 d . . . O6 O 0.5300(3) 0.31892(17) 0.02428(19) 0.0761(8) Uani 1 1 d . . . O7 O 0.6562(3) 0.25023(18) -0.05663(17) 0.0726(7) Uani 1 1 d . . . O8 O 0.4347(3) 0.39226(17) 0.18268(18) 0.0710(7) Uani 1 1 d . . . H8 H 0.4459 0.3406 0.1800 0.107 Uiso 1 1 calc R U . O9W O 0.7019(3) 0.48925(15) -0.02217(15) 0.0561(6) Uani 1 1 d . . . C7 C 0.9984(5) 0.2704(3) 0.4527(3) 0.0724(11) Uani 1 1 d . . . C6 C 1.0430(5) 0.3589(3) 0.4429(3) 0.0782(12) Uani 1 1 d . . . H6 H 1.1474 0.3694 0.4632 0.094 Uiso 1 1 calc R U . C5 C 0.9304(5) 0.4326(3) 0.4021(3) 0.0681(10) Uani 1 1 d . . . H5 H 0.9593 0.4925 0.3951 0.082 Uiso 1 1 calc R U . C4 C 0.7771(4) 0.4158(2) 0.3727(2) 0.0497(8) Uani 1 1 d . . . C9 C 0.7357(5) 0.3273(3) 0.3820(3) 0.0748(11) Uani 1 1 d . . . H9 H 0.6323 0.3163 0.3610 0.090 Uiso 1 1 calc R U . C8 C 0.8478(6) 0.2543(3) 0.4228(3) 0.0873(13) Uani 1 1 d . . . H8A H 0.8193 0.1944 0.4295 0.105 Uiso 1 1 calc R U . C3 C 0.7080(4) 0.5745(2) 0.28671(19) 0.0454(7) Uani 1 1 d . . . H3 H 0.7737 0.5952 0.3268 0.054 Uiso 1 1 calc R U . C10 C 0.5544(4) 0.6389(2) 0.2548(2) 0.0456(7) Uani 1 1 d . . . H10 H 0.5981 0.6985 0.2154 0.055 Uiso 1 1 calc R U . C11 C 0.4440(4) 0.6577(2) 0.3277(2) 0.0552(9) Uani 1 1 d . . . C12 C 0.5570(5) 0.6871(4) 0.3883(3) 0.0910(14) Uani 1 1 d . . . H12B H 0.6230 0.6348 0.4249 0.137 Uiso 1 1 calc R U . H12C H 0.4867 0.7107 0.4255 0.137 Uiso 1 1 calc R U . H12A H 0.6325 0.7343 0.3525 0.137 Uiso 1 1 calc R U . C13 C 0.3402(5) 0.5735(3) 0.3835(3) 0.0793(12) Uani 1 1 d . . . H13B H 0.4165 0.5227 0.4128 0.119 Uiso 1 1 calc R U . H13C H 0.2668 0.5566 0.3452 0.119 Uiso 1 1 calc R U . H13A H 0.2722 0.5884 0.4273 0.119 Uiso 1 1 calc R U . C14 C 0.3172(5) 0.7371(3) 0.2805(3) 0.0791(12) Uani 1 1 d . . . H14A H 0.2522 0.7538 0.3242 0.119 Uiso 1 1 calc R U . H14C H 0.2412 0.7175 0.2453 0.119 Uiso 1 1 calc R U . H14B H 0.3791 0.7896 0.2426 0.119 Uiso 1 1 calc R U . C1 C 0.7949(4) 0.5367(2) 0.15040(19) 0.0416(7) Uani 1 1 d . . . H1A H 0.6968 0.5072 0.1446 0.050 Uiso 1 1 calc R U . C2 C 1.0370(4) 0.5954(2) 0.1323(2) 0.0551(8) Uani 1 1 d . . . H2A H 1.1448 0.6141 0.1081 0.066 Uiso 1 1 calc R U . C16 C 0.8979(4) 0.3200(2) 0.1560(2) 0.0527(8) Uani 1 1 d . . . H16 H 0.7983 0.3463 0.1702 0.063 Uiso 1 1 calc R U . C15 C 1.1285(4) 0.30537(19) 0.09154(19) 0.0415(7) Uani 1 1 d . . . H15 H 1.2241 0.3154 0.0539 0.050 Uiso 1 1 calc R U . C17 C 1.1906(4) 0.1379(2) 0.18658(19) 0.0452(7) Uani 1 1 d . . . H17 H 1.1130 0.0858 0.2090 0.054 Uiso 1 1 calc R U . C24 C 1.3152(4) 0.1364(2) 0.2590(2) 0.0490(8) Uani 1 1 d . . . H24 H 1.2486 0.1569 0.3013 0.059 Uiso 1 1 calc R U . C25 C 1.3926(5) 0.0403(2) 0.3145(2) 0.0647(10) Uani 1 1 d . . . C28 C 1.2529(6) -0.0201(3) 0.3705(3) 0.0997(15) Uani 1 1 d . . . H28B H 1.3018 -0.0781 0.4080 0.150 Uiso 1 1 calc R U . H28C H 1.1709 -0.0308 0.3322 0.150 Uiso 1 1 calc R U . H28A H 1.1974 0.0101 0.4069 0.150 Uiso 1 1 calc R U . C26 C 1.5225(6) 0.0566(3) 0.3766(3) 0.1004(15) Uani 1 1 d . . . H26B H 1.4716 0.0956 0.4057 0.151 Uiso 1 1 calc R U . H26A H 1.6209 0.0859 0.3424 0.151 Uiso 1 1 calc R U . H26C H 1.5562 -0.0016 0.4205 0.151 Uiso 1 1 calc R U . C27 C 1.4844(7) -0.0064(3) 0.2565(3) 0.0951(15) Uani 1 1 d . . . H27A H 1.5455 -0.0604 0.2937 0.143 Uiso 1 1 calc R U . H27B H 1.5632 0.0358 0.2166 0.143 Uiso 1 1 calc R U . H27C H 1.4021 -0.0239 0.2226 0.143 Uiso 1 1 calc R U . C18 C 1.2172(4) 0.11987(19) 0.0422(2) 0.0437(7) Uani 1 1 d . . . C19 C 1.3355(4) 0.1016(2) -0.0153(2) 0.0547(8) Uani 1 1 d . . . H19 H 1.4509 0.0950 -0.0016 0.066 Uiso 1 1 calc R U . C20 C 1.2816(5) 0.0934(3) -0.0925(2) 0.0636(9) Uani 1 1 d . . . H20 H 1.3603 0.0805 -0.1311 0.076 Uiso 1 1 calc R U . C21 C 1.1120(5) 0.1041(2) -0.1126(2) 0.0616(9) Uani 1 1 d . . . C22 C 0.9933(5) 0.1206(2) -0.0561(2) 0.0614(9) Uani 1 1 d . . . H22 H 0.8782 0.1267 -0.0703 0.074 Uiso 1 1 calc R U . C23 C 1.0455(4) 0.1283(2) 0.0234(2) 0.0540(8) Uani 1 1 d . . . H23 H 0.9659 0.1389 0.0628 0.065 Uiso 1 1 calc R U . C29 C 0.3157(5) 0.3894(3) 0.2531(3) 0.0790(12) Uani 1 1 d . . . H29A H 0.3443 0.3381 0.3060 0.119 Uiso 1 1 calc R U . H29B H 0.2023 0.3824 0.2356 0.119 Uiso 1 1 calc R U . H29C H 0.3208 0.4458 0.2647 0.119 Uiso 1 1 calc R U . H1W H 0.6500 0.4397 0.0044 0.119 Uiso 1 1 d R U . H2W H 0.6501 0.5198 -0.0692 0.119 Uiso 1 1 d R U . 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 Cu 0.0384(3) 0.0367(3) 0.0389(3) -0.0074(2) 0.0040(2) 0.0013(2) Cl1 0.1144(10) 0.0945(9) 0.1310(11) -0.0118(8) -0.0355(8) 0.0455(8) Cl2 0.1152(9) 0.1137(9) 0.0702(7) -0.0462(7) -0.0297(6) 0.0140(7) N1 0.0384(14) 0.0402(14) 0.0421(14) -0.0101(11) 0.0029(11) -0.0044(11) N3 0.0466(16) 0.0707(19) 0.0637(18) -0.0323(16) 0.0077(14) -0.0176(14) N2 0.0347(13) 0.0453(14) 0.0413(14) -0.0133(12) 0.0031(11) -0.0058(11) N4 0.0386(13) 0.0373(14) 0.0415(14) -0.0074(11) 0.0018(11) 0.0000(11) N5 0.0490(16) 0.0478(16) 0.0521(16) -0.0059(13) 0.0159(13) 0.0014(13) N6 0.0432(14) 0.0377(14) 0.0411(14) -0.0084(11) 0.0038(11) 0.0014(11) N7 0.0420(15) 0.0549(19) 0.066(2) -0.0137(16) 0.0089(14) -0.0101(14) O1 0.0434(12) 0.0519(13) 0.0471(12) -0.0046(10) 0.0015(10) 0.0000(10) O2 0.0533(13) 0.0543(13) 0.0510(13) -0.0191(11) -0.0056(11) -0.0010(11) O3 0.0463(12) 0.0587(14) 0.0466(12) -0.0221(11) -0.0034(10) 0.0058(10) O4 0.0628(15) 0.0486(13) 0.0521(14) -0.0150(11) -0.0003(11) -0.0011(11) O5 0.0596(15) 0.0821(19) 0.0606(16) -0.0039(14) 0.0000(12) 0.0101(14) O6 0.0718(17) 0.0480(14) 0.104(2) -0.0229(14) 0.0276(15) -0.0045(13) O7 0.0757(17) 0.0734(17) 0.0587(16) -0.0133(13) 0.0124(13) 0.0078(14) O8 0.0811(18) 0.0581(16) 0.0734(17) -0.0233(14) -0.0014(14) 0.0013(14) O9W 0.0405(12) 0.0558(14) 0.0645(14) -0.0123(12) -0.0012(10) -0.0044(10) C7 0.072(3) 0.071(3) 0.060(2) -0.008(2) -0.007(2) 0.016(2) C6 0.058(2) 0.085(3) 0.082(3) -0.018(2) -0.019(2) 0.009(2) C5 0.060(2) 0.062(2) 0.076(3) -0.016(2) -0.0103(19) -0.0023(19) C4 0.0476(19) 0.056(2) 0.0373(17) -0.0074(15) 0.0047(14) 0.0028(16) C9 0.071(3) 0.059(2) 0.083(3) -0.009(2) -0.019(2) -0.003(2) C8 0.098(3) 0.056(3) 0.094(3) -0.009(2) -0.022(3) 0.004(2) C3 0.0454(18) 0.0515(19) 0.0372(16) -0.0135(14) 0.0035(13) -0.0040(15) C10 0.0490(18) 0.0438(18) 0.0442(17) -0.0159(14) 0.0009(14) -0.0035(14) C11 0.054(2) 0.060(2) 0.057(2) -0.0279(18) 0.0048(16) 0.0011(17) C12 0.086(3) 0.127(4) 0.092(3) -0.078(3) -0.004(2) 0.005(3) C13 0.071(3) 0.092(3) 0.071(3) -0.026(2) 0.025(2) -0.001(2) C14 0.074(3) 0.074(3) 0.095(3) -0.039(2) 0.006(2) 0.016(2) C1 0.0359(16) 0.0454(17) 0.0430(17) -0.0153(14) 0.0006(13) -0.0020(13) C2 0.0447(18) 0.065(2) 0.058(2) -0.0254(18) 0.0178(16) -0.0177(16) C16 0.0431(18) 0.050(2) 0.058(2) -0.0118(16) 0.0137(15) -0.0009(15) C15 0.0386(16) 0.0398(17) 0.0397(16) -0.0074(14) 0.0055(13) 0.0011(14) C17 0.0526(18) 0.0345(16) 0.0434(17) -0.0085(13) 0.0046(14) 0.0020(14) C24 0.062(2) 0.0417(18) 0.0378(17) -0.0075(14) 0.0006(15) 0.0059(16) C25 0.087(3) 0.049(2) 0.0457(19) -0.0033(16) -0.0093(19) 0.0137(19) C28 0.133(4) 0.062(3) 0.071(3) 0.015(2) 0.005(3) -0.004(3) C26 0.119(4) 0.094(3) 0.070(3) -0.007(2) -0.036(3) 0.022(3) C27 0.140(4) 0.057(2) 0.074(3) -0.011(2) -0.007(3) 0.046(3) C18 0.0523(19) 0.0333(16) 0.0425(17) -0.0099(13) -0.0017(14) 0.0016(14) C19 0.0469(19) 0.063(2) 0.057(2) -0.0265(18) 0.0005(16) 0.0038(16) C20 0.064(2) 0.072(2) 0.060(2) -0.0314(19) 0.0072(19) 0.0020(19) C21 0.077(3) 0.055(2) 0.056(2) -0.0228(18) -0.0121(19) 0.0046(19) C22 0.055(2) 0.062(2) 0.069(2) -0.0260(19) -0.0139(18) 0.0104(18) C23 0.0476(19) 0.057(2) 0.060(2) -0.0240(17) -0.0006(16) 0.0042(16) C29 0.084(3) 0.072(3) 0.084(3) -0.032(2) -0.012(2) 0.002(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 N4 Cu N4 180.0 . 2_765 N4 Cu N1 88.99(9) . 2_765 N4 Cu N1 91.01(9) 2_765 2_765 N4 Cu N1 91.01(9) . . N4 Cu N1 88.99(9) 2_765 . N1 Cu N1 180.00(13) 2_765 . N4 Cu O9W 90.61(8) . . N4 Cu O9W 89.39(8) 2_765 . N1 Cu O9W 92.17(9) 2_765 . N1 Cu O9W 87.83(9) . . N4 Cu O9W 89.39(8) . 2_765 N4 Cu O9W 90.61(8) 2_765 2_765 N1 Cu O9W 87.83(9) 2_765 2_765 N1 Cu O9W 92.17(9) . 2_765 O9W Cu O9W 180.0 . 2_765 C1 N1 C2 103.2(2) . . C1 N1 Cu 131.5(2) . . C2 N1 Cu 125.0(2) . . C2 N3 N2 101.8(2) . . C1 N2 N3 110.4(2) . . C1 N2 C3 130.1(3) . . N3 N2 C3 119.4(2) . . C15 N4 C16 102.5(2) . . C15 N4 Cu 125.12(19) . . C16 N4 Cu 132.4(2) . . C16 N5 N6 102.1(2) . . C15 N6 N5 110.9(2) . . C15 N6 C17 129.5(2) . . N5 N6 C17 119.5(2) . . O5 N7 O7 119.1(3) . . O5 N7 O6 121.0(3) . . O7 N7 O6 119.8(3) . . C4 O1 C3 118.0(2) . . C10 O2 H2 109.5 . . C18 O3 C17 122.1(2) . . C24 O4 H4 109.5 . . C29 O8 H8 109.5 . . Cu O9W H1W 120.7 . . Cu O9W H2W 124.6 . . H1W O9W H2W 109.3 . . C8 C7 C6 120.8(4) . . C8 C7 Cl1 120.3(4) . . C6 C7 Cl1 118.9(3) . . C7 C6 C5 119.6(4) . . C7 C6 H6 120.2 . . C5 C6 H6 120.2 . . C4 C5 C6 119.4(4) . . C4 C5 H5 120.3 . . C6 C5 H5 120.3 . . C5 C4 C9 120.2(3) . . C5 C4 O1 124.4(3) . . C9 C4 O1 115.4(3) . . C4 C9 C8 120.1(4) . . C4 C9 H9 120.0 . . C8 C9 H9 120.0 . . C7 C8 C9 119.9(4) . . C7 C8 H8A 120.0 . . C9 C8 H8A 120.0 . . O1 C3 N2 108.7(2) . . O1 C3 C10 110.0(2) . . N2 C3 C10 111.2(2) . . O1 C3 H3 109.0 . . N2 C3 H3 109.0 . . C10 C3 H3 109.0 . . O2 C10 C3 107.1(2) . . O2 C10 C11 112.3(3) . . C3 C10 C11 116.2(3) . . O2 C10 H10 106.9 . . C3 C10 H10 106.9 . . C11 C10 H10 106.9 . . C12 C11 C13 109.9(3) . . C12 C11 C14 109.3(3) . . C13 C11 C14 107.9(3) . . C12 C11 C10 109.9(3) . . C13 C11 C10 112.2(3) . . C14 C11 C10 107.4(3) . . C11 C12 H12B 109.5 . . C11 C12 H12C 109.5 . . H12B C12 H12C 109.5 . . C11 C12 H12A 109.5 . . H12B C12 H12A 109.5 . . H12C C12 H12A 109.5 . . C11 C13 H13B 109.5 . . C11 C13 H13C 109.5 . . H13B C13 H13C 109.5 . . C11 C13 H13A 109.5 . . H13B C13 H13A 109.5 . . H13C C13 H13A 109.5 . . C11 C14 H14A 109.5 . . C11 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . C11 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . H14C C14 H14B 109.5 . . N1 C1 N2 109.2(3) . . N1 C1 H1A 125.4 . . N2 C1 H1A 125.4 . . N3 C2 N1 115.4(3) . . N3 C2 H2A 122.3 . . N1 C2 H2A 122.3 . . N5 C16 N4 115.0(3) . . N5 C16 H16 122.5 . . N4 C16 H16 122.5 . . N6 C15 N4 109.5(2) . . N6 C15 H15 125.2 . . N4 C15 H15 125.2 . . O3 C17 N6 108.7(2) . . O3 C17 C24 106.9(2) . . N6 C17 C24 109.5(2) . . O3 C17 H17 110.6 . . N6 C17 H17 110.6 . . C24 C17 H17 110.6 . . O4 C24 C17 109.2(2) . . O4 C24 C25 113.2(3) . . C17 C24 C25 115.8(3) . . O4 C24 H24 106.0 . . C17 C24 H24 106.0 . . C25 C24 H24 106.0 . . C28 C25 C27 110.7(3) . . C28 C25 C26 108.8(3) . . C27 C25 C26 108.7(3) . . C28 C25 C24 109.3(3) . . C27 C25 C24 112.5(3) . . C26 C25 C24 106.6(3) . . C25 C28 H28B 109.5 . . C25 C28 H28C 109.5 . . H28B C28 H28C 109.5 . . C25 C28 H28A 109.5 . . H28B C28 H28A 109.5 . . H28C C28 H28A 109.5 . . C25 C26 H26B 109.5 . . C25 C26 H26A 109.5 . . H26B C26 H26A 109.5 . . C25 C26 H26C 109.5 . . H26B C26 H26C 109.5 . . H26A C26 H26C 109.5 . . C25 C27 H27A 109.5 . . C25 C27 H27B 109.5 . . H27A C27 H27B 109.5 . . C25 C27 H27C 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . C23 C18 C19 120.7(3) . . C23 C18 O3 125.5(3) . . C19 C18 O3 113.7(3) . . C20 C19 C18 119.6(3) . . C20 C19 H19 120.2 . . C18 C19 H19 120.2 . . C21 C20 C19 119.9(3) . . C21 C20 H20 120.0 . . C19 C20 H20 120.0 . . C22 C21 C20 121.3(3) . . C22 C21 Cl2 119.4(3) . . C20 C21 Cl2 119.3(3) . . C21 C22 C23 119.7(3) . . C21 C22 H22 120.2 . . C23 C22 H22 120.2 . . C18 C23 C22 118.8(3) . . C18 C23 H23 120.6 . . C22 C23 H23 120.6 . . O8 C29 H29A 109.5 . . O8 C29 H29B 109.5 . . H29A C29 H29B 109.5 . . O8 C29 H29C 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu N4 2.030(2) . Cu N4 2.030(2) 2_765 Cu N1 2.035(2) 2_765 Cu N1 2.035(2) . Cu O9W 2.392(2) . Cu O9W 2.392(2) 2_765 Cl1 C7 1.750(4) . Cl2 C21 1.751(3) . N1 C1 1.323(4) . N1 C2 1.350(4) . N3 C2 1.307(4) . N3 N2 1.364(3) . N2 C1 1.334(3) . N2 C3 1.461(4) . N4 C15 1.332(3) . N4 C16 1.366(4) . N5 C16 1.307(4) . N5 N6 1.357(3) . N6 C15 1.324(4) . N6 C17 1.480(3) . N7 O5 1.243(3) . N7 O7 1.246(4) . N7 O6 1.249(3) . O1 C4 1.390(4) . O1 C3 1.416(4) . O2 C10 1.415(3) . O2 H2 0.8200 . O3 C18 1.387(3) . O3 C17 1.399(3) . O4 C24 1.417(4) . O4 H4 0.8200 . O8 C29 1.435(4) . O8 H8 0.8200 . O9W H1W 0.8438 . O9W H2W 0.8426 . C7 C8 1.350(6) . C7 C6 1.378(6) . C6 C5 1.396(5) . C6 H6 0.9300 . C5 C4 1.369(5) . C5 H5 0.9300 . C4 C9 1.375(5) . C9 C8 1.386(5) . C9 H9 0.9300 . C8 H8A 0.9300 . C3 C10 1.517(4) . C3 H3 0.9800 . C10 C11 1.543(4) . C10 H10 0.9800 . C11 C12 1.527(5) . C11 C13 1.535(5) . C11 C14 1.542(5) . C12 H12B 0.9600 . C12 H12C 0.9600 . C12 H12A 0.9600 . C13 H13B 0.9600 . C13 H13C 0.9600 . C13 H13A 0.9600 . C14 H14A 0.9600 . C14 H14C 0.9600 . C14 H14B 0.9600 . C1 H1A 0.9300 . C2 H2A 0.9300 . C16 H16 0.9300 . C15 H15 0.9300 . C17 C24 1.534(4) . C17 H17 0.9800 . C24 C25 1.551(4) . C24 H24 0.9800 . C25 C28 1.513(6) . C25 C27 1.526(5) . C25 C26 1.532(5) . C28 H28B 0.9600 . C28 H28C 0.9600 . C28 H28A 0.9600 . C26 H26B 0.9600 . C26 H26A 0.9600 . C26 H26C 0.9600 . C27 H27A 0.9600 . C27 H27B 0.9600 . C27 H27C 0.9600 . C18 C23 1.379(4) . C18 C19 1.383(4) . C19 C20 1.372(4) . C19 H19 0.9300 . C20 C21 1.367(5) . C20 H20 0.9300 . C21 C22 1.364(5) . C22 C23 1.398(4) . C22 H22 0.9300 . C23 H23 0.9300 . C29 H29A 0.9600 . C29 H29B 0.9600 . C29 H29C 0.9600 . 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 C2 N3 N2 C1 -0.2(3) C2 N3 N2 C3 177.0(3) C16 N5 N6 C15 0.0(3) C16 N5 N6 C17 179.4(3) C8 C7 C6 C5 0.6(6) Cl1 C7 C6 C5 179.3(3) C7 C6 C5 C4 0.1(6) C6 C5 C4 C9 -0.9(6) C6 C5 C4 O1 178.0(3) C3 O1 C4 C5 28.5(4) C3 O1 C4 C9 -152.5(3) C5 C4 C9 C8 1.1(6) O1 C4 C9 C8 -177.9(3) C6 C7 C8 C9 -0.4(7) Cl1 C7 C8 C9 -179.1(3) C4 C9 C8 C7 -0.5(7) C4 O1 C3 N2 61.9(3) C4 O1 C3 C10 -176.1(2) C1 N2 C3 O1 48.4(4) N3 N2 C3 O1 -128.2(3) C1 N2 C3 C10 -72.8(4) N3 N2 C3 C10 110.6(3) O1 C3 C10 O2 -57.2(3) N2 C3 C10 O2 63.2(3) O1 C3 C10 C11 69.2(3) N2 C3 C10 C11 -170.4(3) O2 C10 C11 C12 174.8(3) C3 C10 C11 C12 51.0(4) O2 C10 C11 C13 52.1(4) C3 C10 C11 C13 -71.7(4) O2 C10 C11 C14 -66.4(3) C3 C10 C11 C14 169.8(3) C2 N1 C1 N2 -1.0(3) Cu N1 C1 N2 173.39(18) N3 N2 C1 N1 0.8(3) C3 N2 C1 N1 -176.0(3) N2 N3 C2 N1 -0.4(4) C1 N1 C2 N3 0.9(4) Cu N1 C2 N3 -174.0(2) N6 N5 C16 N4 0.0(4) C15 N4 C16 N5 0.0(4) Cu N4 C16 N5 179.7(2) N5 N6 C15 N4 0.0(3) C17 N6 C15 N4 -179.3(3) C16 N4 C15 N6 0.0(3) Cu N4 C15 N6 -179.76(19) C18 O3 C17 N6 -70.3(3) C18 O3 C17 C24 171.6(2) C15 N6 C17 O3 -26.1(4) N5 N6 C17 O3 154.7(3) C15 N6 C17 C24 90.3(4) N5 N6 C17 C24 -88.9(3) O3 C17 C24 O4 51.5(3) N6 C17 C24 O4 -66.1(3) O3 C17 C24 C25 -77.7(3) N6 C17 C24 C25 164.8(3) O4 C24 C25 C28 165.8(3) C17 C24 C25 C28 -67.0(4) O4 C24 C25 C27 -70.8(4) C17 C24 C25 C27 56.4(4) O4 C24 C25 C26 48.3(4) C17 C24 C25 C26 175.5(3) C17 O3 C18 C23 12.1(4) C17 O3 C18 C19 -170.6(3) C23 C18 C19 C20 1.1(5) O3 C18 C19 C20 -176.3(3) C18 C19 C20 C21 0.7(5) C19 C20 C21 C22 -1.8(6) C19 C20 C21 Cl2 178.5(3) C20 C21 C22 C23 1.1(5) Cl2 C21 C22 C23 -179.2(3) C19 C18 C23 C22 -1.7(5) O3 C18 C23 C22 175.3(3) C21 C22 C23 C18 0.7(5)